REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ms8_1_B DATA FIRST_RESID 2 DATA SEQUENCE APGSSRVELF KRQSSKVPFE KDGKVTERVV HSFRLPALVN VDGVMVAIAD DATA SEQUENCE ARYETSFDNS LIDTVAKYSV DDGETWETQI AIKNSRASSV SRVVDPTVIV DATA SEQUENCE KGNKLYVLVG SYNSSRSYWT SHGDARDWDI LLAVGEVTKS TAGGKITASI DATA SEQUENCE KWGSPVSLKE FFPAEMEGMH TNQFLGGAGV AIVASNGNLV YPVQVTNKKK DATA SEQUENCE QVFSKIFYSE DEGKTWKFGK GRSAFGCSEP VALEWEGKLI INTRVDYRRR DATA SEQUENCE LVYESSDMGN TWLEAVGTLS RVWGPSPKSN QPGSQSSFTA VTIEGMRVML DATA SEQUENCE FTHPLNFKGR WLRDRLNLWL TDNQRIYNVG QVSIGDENSA YSSVLYKDDK DATA SEQUENCE LYCLHEINSN EVYSLVFARL VGELRIIKSV LQSWKNWDSH LSSIcTPAXX DATA SEQUENCE XXXXXXXGcG PAVTTVGLVG FLSHSATKTE WEDAYRCVNA STANAERVPN DATA SEQUENCE GLKFAGVGGG ALWPVSQQGQ NQRYHFANHA FTLVASVTIH EVPKGASPLL DATA SEQUENCE GASLDSSGGK KLLGLSYDKR HQWQPIYGST PVTPTGSWEM GKRYHVVLTM DATA SEQUENCE ANKIGSVYID GEPLEGSGQT VVPDERTPDI SHFYVGGYKR SGMPTDSRVT DATA SEQUENCE VNNVLLYNRQ LNAEEIRTLF LSQDLIGTEA HM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 3 P HA 0.468 nan 4.420 nan 0.000 0.271 3 P C 1.198 178.493 177.300 -0.008 0.000 1.216 3 P CA 1.704 64.801 63.100 -0.006 0.000 0.771 3 P CB 1.061 32.759 31.700 -0.003 0.000 0.864 4 G N 1.630 110.426 108.800 -0.006 0.000 2.253 4 G HA2 -0.251 4.488 3.960 1.298 0.000 0.251 4 G HA3 -0.251 4.488 3.960 1.298 0.000 0.251 4 G C 0.544 175.437 174.900 -0.011 0.000 0.998 4 G CA 0.129 45.225 45.100 -0.007 0.000 0.621 4 G HN 0.601 nan 8.290 nan 0.000 0.524 5 S N 0.408 116.099 115.700 -0.014 0.000 2.603 5 S HA 0.712 5.961 4.470 1.298 0.000 0.268 5 S C 0.415 175.012 174.600 -0.006 0.000 1.317 5 S CA 0.555 58.743 58.200 -0.019 0.000 1.012 5 S CB 1.527 64.714 63.200 -0.022 0.000 0.926 5 S HN 1.753 nan 8.310 nan 0.000 0.539 6 S N 1.237 116.934 115.700 -0.005 0.000 2.588 6 S HA 0.807 6.055 4.470 1.298 0.000 0.269 6 S C -1.127 173.483 174.600 0.016 0.000 1.157 6 S CA -1.270 56.938 58.200 0.013 0.000 0.824 6 S CB 1.772 64.989 63.200 0.027 0.000 1.126 6 S HN 0.942 nan 8.310 nan 0.000 0.464 7 R N -0.743 119.777 120.500 0.032 0.000 2.781 7 R HA 0.874 5.993 4.340 1.298 0.000 0.269 7 R C -1.403 174.940 176.300 0.071 0.000 1.025 7 R CA -1.033 55.093 56.100 0.044 0.000 0.914 7 R CB 1.235 31.543 30.300 0.013 0.000 1.236 7 R HN 1.119 nan 8.270 nan 0.000 0.465 8 V N -2.611 117.368 119.914 0.107 0.000 3.040 8 V HA 0.510 5.409 4.120 1.298 0.000 0.312 8 V C -0.442 175.681 176.094 0.047 0.000 1.115 8 V CA -1.022 61.330 62.300 0.086 0.000 0.998 8 V CB 1.911 33.809 31.823 0.124 0.000 1.042 8 V HN 0.948 nan 8.190 nan 0.000 0.433 9 E N 1.378 121.580 120.200 0.003 0.000 1.941 9 E HA 0.236 5.365 4.350 1.298 0.000 0.275 9 E C 0.150 176.696 176.600 -0.090 0.000 1.113 9 E CA -0.469 55.913 56.400 -0.030 0.000 0.878 9 E CB 1.303 30.989 29.700 -0.024 0.000 1.070 9 E HN 0.751 nan 8.360 nan 0.000 0.399 10 L N 5.421 126.562 121.223 -0.135 0.000 2.102 10 L HA 0.146 5.265 4.340 1.298 0.000 0.202 10 L C 0.004 176.522 176.870 -0.587 0.000 1.076 10 L CA 1.486 56.095 54.840 -0.385 0.000 0.761 10 L CB 0.145 41.903 42.059 -0.502 0.000 0.921 10 L HN 0.424 nan 8.230 nan 0.000 0.444 11 F N 1.534 121.179 119.950 -0.509 0.000 2.293 11 F HA 0.347 5.653 4.527 1.299 0.000 0.370 11 F C 0.210 175.731 175.800 -0.466 0.000 1.090 11 F CA -0.706 56.777 58.000 -0.861 0.000 1.133 11 F CB 0.360 38.611 39.000 -1.247 0.000 1.360 11 F HN -0.189 nan 8.300 nan 0.000 0.489 12 K N 4.415 124.729 120.400 -0.143 0.000 2.262 12 K HA 0.305 5.404 4.320 1.298 0.000 0.282 12 K C 0.164 176.909 176.600 0.240 0.000 1.066 12 K CA -0.835 55.484 56.287 0.053 0.000 0.901 12 K CB 1.085 33.583 32.500 -0.004 0.000 1.089 12 K HN 0.621 nan 8.250 nan 0.000 0.476 13 R N 2.622 123.266 120.500 0.240 0.000 2.638 13 R HA -0.102 5.017 4.340 1.298 0.000 0.268 13 R C -0.384 175.950 176.300 0.057 0.000 1.006 13 R CA 0.227 56.431 56.100 0.173 0.000 1.088 13 R CB 0.035 30.371 30.300 0.059 0.000 0.950 13 R HN 0.721 nan 8.270 nan 0.000 0.419 14 Q N -0.329 119.466 119.800 -0.008 0.000 2.461 14 Q HA -0.305 4.814 4.340 1.298 0.000 0.264 14 Q C 0.238 176.258 176.000 0.032 0.000 1.085 14 Q CA 1.304 57.094 55.803 -0.021 0.000 1.006 14 Q CB -1.087 27.603 28.738 -0.081 0.000 1.437 14 Q HN 0.881 nan 8.270 nan 0.000 0.514 15 S N -2.144 113.608 115.700 0.086 0.000 3.984 15 S HA 0.146 5.395 4.470 1.298 0.000 0.221 15 S C 0.222 174.877 174.600 0.091 0.000 1.149 15 S CA 0.294 58.535 58.200 0.068 0.000 0.950 15 S CB 0.533 63.758 63.200 0.042 0.000 1.216 15 S HN 0.267 nan 8.310 nan 0.000 0.547 16 S N 2.499 118.280 115.700 0.136 0.000 2.560 16 S HA 0.349 5.598 4.470 1.298 0.000 0.284 16 S C -0.397 174.320 174.600 0.195 0.000 1.327 16 S CA 0.220 58.487 58.200 0.111 0.000 1.055 16 S CB 0.573 63.781 63.200 0.013 0.000 0.868 16 S HN 0.410 nan 8.310 nan 0.000 0.506 17 K N 0.932 121.409 120.400 0.129 0.000 2.221 17 K HA 0.749 5.848 4.320 1.298 0.000 0.243 17 K C -0.708 175.989 176.600 0.161 0.000 0.968 17 K CA -0.882 55.495 56.287 0.151 0.000 0.846 17 K CB 1.641 34.203 32.500 0.103 0.000 1.141 17 K HN 0.460 nan 8.250 nan 0.000 0.434 18 V N -1.912 118.125 119.914 0.205 0.000 3.007 18 V HA 0.542 5.441 4.120 1.298 0.000 0.311 18 V C -2.776 173.457 176.094 0.232 0.000 1.120 18 V CA -2.618 59.810 62.300 0.212 0.000 0.980 18 V CB 1.867 33.846 31.823 0.260 0.000 1.033 18 V HN 0.619 nan 8.190 nan 0.000 0.429 19 P HA 0.201 nan 4.420 nan 0.000 0.260 19 P C -0.763 176.651 177.300 0.191 0.000 1.651 19 P CA 0.175 63.373 63.100 0.163 0.000 1.139 19 P CB -0.300 31.465 31.700 0.108 0.000 1.756 20 F N 3.390 123.393 119.950 0.088 0.000 2.462 20 F HA 0.184 5.489 4.527 1.298 0.000 0.360 20 F C 0.563 176.360 175.800 -0.006 0.000 1.134 20 F CA -0.723 57.300 58.000 0.038 0.000 1.148 20 F CB 0.394 39.360 39.000 -0.057 0.000 1.147 20 F HN 0.209 nan 8.300 nan 0.000 0.550 21 E N 7.306 127.153 120.200 -0.588 0.000 2.146 21 E HA 0.270 5.399 4.350 1.298 0.000 0.282 21 E C -1.272 174.919 176.600 -0.682 0.000 0.989 21 E CA -0.670 55.447 56.400 -0.472 0.000 0.799 21 E CB 0.858 30.422 29.700 -0.226 0.000 1.088 21 E HN 0.724 nan 8.360 nan 0.000 0.397 22 K N 4.097 124.203 120.400 -0.490 0.000 2.501 22 K HA 0.150 5.249 4.320 1.298 0.000 0.252 22 K C -1.087 175.420 176.600 -0.154 0.000 0.934 22 K CA -0.548 55.542 56.287 -0.327 0.000 0.797 22 K CB 1.097 33.434 32.500 -0.271 0.000 1.270 22 K HN 0.468 nan 8.250 nan 0.000 0.431 23 D N 3.113 123.448 120.400 -0.109 0.000 2.692 23 D HA -0.205 5.214 4.640 1.298 0.000 0.233 23 D C 0.617 176.883 176.300 -0.057 0.000 1.172 23 D CA 1.966 55.928 54.000 -0.064 0.000 0.636 23 D CB -1.145 39.630 40.800 -0.041 0.000 1.028 23 D HN 1.075 nan 8.370 nan 0.000 0.419 24 G N -0.126 108.633 108.800 -0.068 0.000 2.155 24 G HA2 -0.371 4.368 3.960 1.298 0.000 0.257 24 G HA3 -0.371 4.368 3.960 1.298 0.000 0.257 24 G C 0.253 175.127 174.900 -0.043 0.000 0.983 24 G CA 0.866 45.937 45.100 -0.049 0.000 0.676 24 G HN 0.689 nan 8.290 nan 0.000 0.528 25 K N 0.062 120.428 120.400 -0.057 0.000 2.324 25 K HA 0.664 5.763 4.320 1.298 0.000 0.253 25 K C -0.563 176.006 176.600 -0.052 0.000 0.932 25 K CA -0.797 55.468 56.287 -0.036 0.000 0.799 25 K CB 2.136 34.624 32.500 -0.019 0.000 1.154 25 K HN 0.046 nan 8.250 nan 0.000 0.425 26 V N 3.056 122.958 119.914 -0.021 0.000 2.435 26 V HA 0.397 5.296 4.120 1.298 0.000 0.290 26 V C -0.512 175.607 176.094 0.042 0.000 1.030 26 V CA -0.504 61.792 62.300 -0.006 0.000 0.881 26 V CB 1.678 33.505 31.823 0.007 0.000 0.983 26 V HN 0.898 nan 8.190 nan 0.000 0.445 27 T N 3.382 117.991 114.554 0.093 0.000 2.886 27 T HA 0.338 5.467 4.350 1.298 0.000 0.292 27 T C -0.560 174.231 174.700 0.151 0.000 1.012 27 T CA -0.646 61.525 62.100 0.118 0.000 0.982 27 T CB 1.654 70.608 68.868 0.143 0.000 1.018 27 T HN 0.570 nan 8.240 nan 0.000 0.451 28 E N 2.746 123.013 120.200 0.112 0.000 2.220 28 E HA 0.109 5.238 4.350 1.298 0.000 0.272 28 E C 0.011 176.682 176.600 0.118 0.000 1.099 28 E CA 0.108 56.578 56.400 0.116 0.000 0.907 28 E CB 0.598 30.346 29.700 0.080 0.000 1.022 28 E HN 0.377 nan 8.360 nan 0.000 0.428 29 R N 2.491 123.087 120.500 0.160 0.000 2.494 29 R HA 0.323 5.442 4.340 1.298 0.000 0.305 29 R C -0.639 175.753 176.300 0.153 0.000 0.959 29 R CA -0.689 55.484 56.100 0.122 0.000 0.864 29 R CB 1.111 31.449 30.300 0.063 0.000 1.159 29 R HN 0.178 nan 8.270 nan 0.000 0.446 30 V N 4.504 124.478 119.914 0.100 0.000 2.740 30 V HA 0.112 5.011 4.120 1.298 0.000 0.303 30 V C 0.028 176.177 176.094 0.091 0.000 1.054 30 V CA -0.160 62.199 62.300 0.097 0.000 1.106 30 V CB 1.377 33.238 31.823 0.063 0.000 0.957 30 V HN 0.472 nan 8.190 nan 0.000 0.486 31 V N 3.986 123.913 119.914 0.022 0.000 2.448 31 V HA 0.265 5.163 4.120 1.298 0.000 0.295 31 V C 0.962 176.943 176.094 -0.188 0.000 1.025 31 V CA -0.441 61.739 62.300 -0.200 0.000 0.859 31 V CB 1.229 32.667 31.823 -0.642 0.000 0.988 31 V HN 0.984 nan 8.190 nan 0.000 0.431 32 H N 2.870 121.810 119.070 -0.217 0.000 2.293 32 H HA 0.042 5.377 4.556 1.298 0.000 0.300 32 H C 0.424 175.665 175.328 -0.145 0.000 1.082 32 H CA 1.640 57.614 56.048 -0.123 0.000 1.308 32 H CB 0.664 30.381 29.762 -0.075 0.000 1.375 32 H HN 0.590 nan 8.280 nan 0.000 0.495 33 S N -0.838 114.832 115.700 -0.050 0.000 2.549 33 S HA 0.440 5.689 4.470 1.298 0.000 0.280 33 S C -1.461 172.922 174.600 -0.362 0.000 1.109 33 S CA -0.640 57.539 58.200 -0.035 0.000 0.905 33 S CB 1.860 65.202 63.200 0.236 0.000 1.081 33 S HN 0.198 nan 8.310 nan 0.000 0.477 34 F N 1.980 121.936 119.950 0.010 0.000 2.467 34 F HA 0.626 5.932 4.527 1.298 0.000 0.336 34 F C 0.790 176.521 175.800 -0.114 0.000 1.123 34 F CA -0.615 57.327 58.000 -0.096 0.000 0.964 34 F CB 1.386 40.326 39.000 -0.100 0.000 1.136 34 F HN 0.220 nan 8.300 nan 0.000 0.447 35 R N 1.707 122.190 120.500 -0.028 0.000 2.869 35 R HA 0.649 5.768 4.340 1.298 0.000 0.263 35 R C -1.366 174.912 176.300 -0.036 0.000 1.066 35 R CA -1.402 54.663 56.100 -0.060 0.000 0.960 35 R CB 1.725 31.902 30.300 -0.205 0.000 1.221 35 R HN 0.538 nan 8.270 nan 0.000 0.474 36 L N 0.604 121.864 121.223 0.062 0.000 3.550 36 L HA -0.132 4.987 4.340 1.298 0.000 0.523 36 L C -2.278 174.570 176.870 -0.036 0.000 1.312 36 L CA 0.297 55.140 54.840 0.004 0.000 0.864 36 L CB -1.602 40.419 42.059 -0.062 0.000 1.592 36 L HN 0.537 nan 8.230 nan 0.000 0.859 37 P HA 0.442 nan 4.420 nan 0.000 0.271 37 P C -0.433 176.882 177.300 0.024 0.000 1.218 37 P CA 0.082 63.164 63.100 -0.030 0.000 0.780 37 P CB 1.509 33.220 31.700 0.018 0.000 0.901 38 A N 3.111 125.957 122.820 0.042 0.000 2.466 38 A HA 0.525 5.624 4.320 1.298 0.000 0.284 38 A C -1.621 176.048 177.584 0.142 0.000 1.049 38 A CA -0.527 51.568 52.037 0.097 0.000 0.760 38 A CB 0.831 19.888 19.000 0.095 0.000 1.274 38 A HN 0.470 nan 8.150 nan 0.000 0.412 39 L N 4.197 125.527 121.223 0.178 0.000 2.343 39 L HA 0.836 5.955 4.340 1.298 0.000 0.278 39 L C -0.478 176.520 176.870 0.213 0.000 0.996 39 L CA -0.384 54.592 54.840 0.226 0.000 0.831 39 L CB 1.681 43.906 42.059 0.277 0.000 1.232 39 L HN 1.090 nan 8.230 nan 0.000 0.413 40 V N 1.916 121.953 119.914 0.205 0.000 3.160 40 V HA 0.739 5.638 4.120 1.298 0.000 0.310 40 V C -1.141 175.038 176.094 0.141 0.000 1.181 40 V CA -0.818 61.584 62.300 0.171 0.000 1.047 40 V CB 2.115 34.035 31.823 0.162 0.000 1.068 40 V HN 0.822 nan 8.190 nan 0.000 0.441 41 N N 0.762 119.528 118.700 0.110 0.000 2.443 41 N HA 0.588 6.107 4.740 1.298 0.000 0.269 41 N C -1.304 174.236 175.510 0.050 0.000 0.985 41 N CA -0.409 52.682 53.050 0.068 0.000 0.921 41 N CB 1.685 40.207 38.487 0.058 0.000 1.195 41 N HN 0.722 nan 8.380 nan 0.000 0.492 42 V N 3.629 123.558 119.914 0.026 0.000 2.293 42 V HA 0.268 5.166 4.120 1.298 0.000 0.275 42 V C 0.225 176.305 176.094 -0.024 0.000 1.021 42 V CA -0.618 61.683 62.300 0.001 0.000 0.815 42 V CB 0.686 32.495 31.823 -0.023 0.000 1.025 42 V HN 0.866 nan 8.190 nan 0.000 0.448 43 D N 4.260 124.649 120.400 -0.017 0.000 2.837 43 D HA -0.193 5.226 4.640 1.298 0.000 0.230 43 D C 1.284 177.564 176.300 -0.034 0.000 1.152 43 D CA 2.135 56.118 54.000 -0.028 0.000 0.736 43 D CB -1.106 39.669 40.800 -0.043 0.000 1.084 43 D HN 1.357 nan 8.370 nan 0.000 0.429 44 G N -2.592 106.191 108.800 -0.028 0.000 2.213 44 G HA2 -0.261 4.478 3.960 1.298 0.000 0.236 44 G HA3 -0.261 4.478 3.960 1.298 0.000 0.236 44 G C 0.327 175.196 174.900 -0.052 0.000 0.991 44 G CA 0.155 45.233 45.100 -0.037 0.000 0.629 44 G HN 0.906 nan 8.290 nan 0.000 0.517 45 V N 2.210 122.094 119.914 -0.050 0.000 2.432 45 V HA 0.612 5.511 4.120 1.298 0.000 0.275 45 V C 0.793 176.868 176.094 -0.032 0.000 1.043 45 V CA -0.245 62.022 62.300 -0.055 0.000 0.925 45 V CB 1.625 33.411 31.823 -0.062 0.000 0.985 45 V HN 0.425 nan 8.190 nan 0.000 0.466 46 M N 5.461 125.016 119.600 -0.075 0.000 2.185 46 M HA 0.445 5.704 4.480 1.298 0.000 0.357 46 M C -1.052 175.330 176.300 0.138 0.000 1.260 46 M CA 0.022 55.309 55.300 -0.021 0.000 1.124 46 M CB 0.959 33.446 32.600 -0.188 0.000 1.600 46 M HN 0.490 nan 8.290 nan 0.000 0.467 47 V N 4.397 124.455 119.914 0.239 0.000 2.531 47 V HA 0.728 5.627 4.120 1.298 0.000 0.301 47 V C -0.493 175.815 176.094 0.357 0.000 1.034 47 V CA -0.903 61.602 62.300 0.340 0.000 0.865 47 V CB 1.520 33.501 31.823 0.263 0.000 0.995 47 V HN 0.907 nan 8.190 nan 0.000 0.424 48 A N 6.231 129.290 122.820 0.398 0.000 2.287 48 A HA 0.907 6.006 4.320 1.298 0.000 0.317 48 A C -0.827 176.909 177.584 0.253 0.000 1.220 48 A CA -0.401 51.809 52.037 0.288 0.000 0.835 48 A CB 0.592 19.725 19.000 0.221 0.000 1.180 48 A HN 0.774 nan 8.150 nan 0.000 0.500 49 I N 1.629 122.281 120.570 0.136 0.000 2.530 49 I HA 0.751 5.700 4.170 1.298 0.000 0.297 49 I C 0.303 176.379 176.117 -0.069 0.000 1.011 49 I CA -0.178 61.162 61.300 0.066 0.000 1.107 49 I CB 2.213 40.274 38.000 0.102 0.000 1.285 49 I HN 0.835 nan 8.210 nan 0.000 0.436 50 A N 3.737 126.487 122.820 -0.117 0.000 2.586 50 A HA 0.534 5.633 4.320 1.298 0.000 0.290 50 A C -1.868 175.649 177.584 -0.111 0.000 1.086 50 A CA -0.734 51.194 52.037 -0.181 0.000 0.665 50 A CB 1.186 19.914 19.000 -0.452 0.000 1.279 50 A HN 0.533 nan 8.150 nan 0.000 0.423 51 D N 1.099 121.433 120.400 -0.109 0.000 2.350 51 D HA 0.503 5.921 4.640 1.298 0.000 0.249 51 D C 0.147 176.372 176.300 -0.124 0.000 1.119 51 D CA 0.950 54.881 54.000 -0.115 0.000 0.886 51 D CB 1.432 42.152 40.800 -0.135 0.000 1.195 51 D HN 0.815 nan 8.370 nan 0.000 0.437 52 A N 3.940 126.634 122.820 -0.210 0.000 2.412 52 A HA 0.320 5.418 4.320 1.298 0.000 0.334 52 A C 0.038 177.255 177.584 -0.612 0.000 1.419 52 A CA -0.744 51.009 52.037 -0.473 0.000 0.930 52 A CB 0.249 18.964 19.000 -0.475 0.000 1.149 52 A HN 0.393 nan 8.150 nan 0.000 0.515 53 R N 3.016 123.208 120.500 -0.513 0.000 2.296 53 R HA 0.202 5.321 4.340 1.298 0.000 0.327 53 R C -0.357 175.761 176.300 -0.303 0.000 1.137 53 R CA -0.141 55.765 56.100 -0.323 0.000 1.020 53 R CB 0.131 30.302 30.300 -0.215 0.000 1.110 53 R HN 0.829 nan 8.270 nan 0.000 0.499 54 Y N 1.177 121.381 120.300 -0.161 0.000 2.165 54 Y HA -0.237 5.091 4.550 1.298 0.000 0.286 54 Y C 1.940 177.771 175.900 -0.114 0.000 1.155 54 Y CA 1.370 59.373 58.100 -0.160 0.000 1.164 54 Y CB 0.312 38.655 38.460 -0.195 0.000 0.978 54 Y HN 0.431 nan 8.280 nan 0.000 0.513 55 E N -1.474 118.740 120.200 0.025 0.000 2.465 55 E HA 0.141 5.270 4.350 1.298 0.000 0.209 55 E C 0.279 176.720 176.600 -0.265 0.000 0.951 55 E CA 0.520 56.890 56.400 -0.050 0.000 0.997 55 E CB 1.101 30.778 29.700 -0.038 0.000 1.025 55 E HN 0.204 nan 8.360 nan 0.000 0.500 56 T N -0.979 113.339 114.554 -0.394 0.000 2.831 56 T HA 0.072 5.201 4.350 1.298 0.000 0.333 56 T C 0.193 174.712 174.700 -0.302 0.000 1.684 56 T CA 0.150 61.868 62.100 -0.636 0.000 1.049 56 T CB 0.932 69.639 68.868 -0.269 0.000 1.518 56 T HN -0.070 nan 8.240 nan 0.000 0.491 57 S N 2.207 117.807 115.700 -0.166 0.000 2.562 57 S HA 0.187 5.436 4.470 1.298 0.000 0.221 57 S C 0.736 175.323 174.600 -0.021 0.000 0.975 57 S CA -0.283 57.908 58.200 -0.014 0.000 0.918 57 S CB -0.568 62.766 63.200 0.222 0.000 0.772 57 S HN 0.618 nan 8.310 nan 0.000 0.531 58 F N 3.995 123.868 119.950 -0.127 0.000 2.629 58 F HA 0.077 5.383 4.527 1.299 0.000 0.377 58 F C 0.954 176.689 175.800 -0.109 0.000 1.101 58 F CA -0.574 57.359 58.000 -0.113 0.000 1.301 58 F CB 0.263 39.203 39.000 -0.101 0.000 1.062 58 F HN 0.010 nan 8.300 nan 0.000 0.583 59 D N 2.805 122.684 120.400 -0.869 0.000 2.178 59 D HA -0.183 5.236 4.640 1.298 0.000 0.201 59 D C 0.223 176.193 176.300 -0.551 0.000 0.980 59 D CA 1.426 55.061 54.000 -0.609 0.000 0.842 59 D CB -0.105 40.405 40.800 -0.483 0.000 0.948 59 D HN 0.465 nan 8.370 nan 0.000 0.472 60 N N 1.006 119.207 118.700 -0.832 0.000 3.194 60 N HA 0.124 5.643 4.740 1.298 0.000 0.271 60 N C -0.424 175.081 175.510 -0.009 0.000 1.308 60 N CA -0.030 52.828 53.050 -0.321 0.000 1.042 60 N CB 1.083 39.433 38.487 -0.229 0.000 1.310 60 N HN 0.032 nan 8.380 nan 0.000 0.502 61 S N -0.686 115.006 115.700 -0.013 0.000 2.776 61 S HA 0.449 5.698 4.470 1.298 0.000 0.292 61 S C -0.599 174.024 174.600 0.038 0.000 1.187 61 S CA -0.929 57.306 58.200 0.058 0.000 0.834 61 S CB 1.386 64.629 63.200 0.073 0.000 1.199 61 S HN 0.152 nan 8.310 nan 0.000 0.514 62 L N 1.417 122.677 121.223 0.062 0.000 2.530 62 L HA 0.513 5.632 4.340 1.298 0.000 0.273 62 L C -1.162 175.807 176.870 0.166 0.000 1.141 62 L CA 0.371 55.278 54.840 0.112 0.000 0.905 62 L CB -0.970 41.152 42.059 0.105 0.000 1.202 62 L HN 0.562 nan 8.230 nan 0.000 0.473 63 I N 4.393 125.041 120.570 0.129 0.000 2.499 63 I HA 0.371 5.319 4.170 1.298 0.000 0.288 63 I C -0.795 175.385 176.117 0.104 0.000 1.048 63 I CA -0.735 60.602 61.300 0.060 0.000 1.062 63 I CB 1.803 39.782 38.000 -0.035 0.000 1.238 63 I HN 0.423 nan 8.210 nan 0.000 0.426 64 D N 3.345 123.806 120.400 0.102 0.000 2.299 64 D HA 0.371 5.790 4.640 1.298 0.000 0.243 64 D C -0.428 175.851 176.300 -0.034 0.000 0.982 64 D CA -0.297 53.758 54.000 0.091 0.000 0.924 64 D CB 2.136 43.085 40.800 0.249 0.000 1.238 64 D HN 0.325 nan 8.370 nan 0.000 0.484 65 T N 0.627 115.142 114.554 -0.065 0.000 2.729 65 T HA 0.300 5.429 4.350 1.298 0.000 0.296 65 T C 0.033 174.666 174.700 -0.111 0.000 0.928 65 T CA -0.356 61.678 62.100 -0.110 0.000 1.045 65 T CB 0.722 69.490 68.868 -0.167 0.000 0.902 65 T HN 0.068 nan 8.240 nan 0.000 0.500 66 V N 3.068 122.960 119.914 -0.036 0.000 2.612 66 V HA 0.861 5.760 4.120 1.298 0.000 0.301 66 V C -0.467 175.671 176.094 0.073 0.000 1.046 66 V CA -0.656 61.678 62.300 0.057 0.000 0.946 66 V CB 1.240 33.203 31.823 0.234 0.000 1.003 66 V HN 1.022 nan 8.190 nan 0.000 0.459 67 A N 6.188 129.080 122.820 0.120 0.000 2.374 67 A HA 0.786 5.885 4.320 1.298 0.000 0.305 67 A C -0.705 177.046 177.584 0.279 0.000 1.053 67 A CA -0.814 51.364 52.037 0.234 0.000 0.726 67 A CB 1.307 20.488 19.000 0.302 0.000 1.229 67 A HN 0.834 nan 8.150 nan 0.000 0.431 68 K N 1.080 121.653 120.400 0.287 0.000 2.259 68 K HA 0.641 5.740 4.320 1.298 0.000 0.252 68 K C -1.564 175.333 176.600 0.495 0.000 0.936 68 K CA -0.500 55.892 56.287 0.176 0.000 0.810 68 K CB 2.063 34.395 32.500 -0.281 0.000 1.143 68 K HN 0.766 nan 8.250 nan 0.000 0.427 69 Y N -1.852 118.691 120.300 0.405 0.000 2.524 69 Y HA 0.654 5.983 4.550 1.298 0.000 0.347 69 Y C -0.803 175.071 175.900 -0.043 0.000 1.005 69 Y CA -1.033 57.217 58.100 0.250 0.000 1.025 69 Y CB 2.047 40.587 38.460 0.133 0.000 1.275 69 Y HN 0.431 nan 8.280 nan 0.000 0.460 70 S N 1.906 117.476 115.700 -0.217 0.000 2.547 70 S HA 0.472 5.721 4.470 1.298 0.000 0.281 70 S C -0.154 174.251 174.600 -0.324 0.000 1.118 70 S CA -0.152 57.698 58.200 -0.584 0.000 0.947 70 S CB 1.526 63.783 63.200 -1.572 0.000 1.053 70 S HN 1.461 nan 8.310 nan 0.000 0.482 71 V N 0.696 120.477 119.914 -0.222 0.000 3.647 71 V HA 0.383 5.282 4.120 1.298 0.000 0.279 71 V C 0.316 176.311 176.094 -0.166 0.000 1.314 71 V CA 0.782 62.995 62.300 -0.144 0.000 1.125 71 V CB -0.395 31.383 31.823 -0.075 0.000 0.907 71 V HN 0.827 nan 8.190 nan 0.000 0.434 72 D N -0.705 119.553 120.400 -0.236 0.000 3.008 72 D HA 0.172 5.591 4.640 1.298 0.000 0.312 72 D C 0.021 176.200 176.300 -0.201 0.000 1.361 72 D CA -0.487 53.404 54.000 -0.182 0.000 0.858 72 D CB -0.587 40.123 40.800 -0.149 0.000 1.098 72 D HN 0.271 nan 8.370 nan 0.000 0.482 73 D N 0.507 120.766 120.400 -0.235 0.000 2.737 73 D HA -0.163 5.256 4.640 1.298 0.000 0.233 73 D C 1.254 177.441 176.300 -0.188 0.000 1.155 73 D CA 1.522 55.400 54.000 -0.202 0.000 0.667 73 D CB -1.352 39.439 40.800 -0.015 0.000 1.060 73 D HN 0.775 nan 8.370 nan 0.000 0.427 74 G N -0.117 108.356 108.800 -0.544 0.000 2.141 74 G HA2 -0.369 4.370 3.960 1.298 0.000 0.242 74 G HA3 -0.369 4.370 3.960 1.298 0.000 0.242 74 G C 0.728 175.496 174.900 -0.218 0.000 0.982 74 G CA 0.817 45.526 45.100 -0.651 0.000 0.662 74 G HN 0.478 nan 8.290 nan 0.000 0.527 75 E N 0.622 120.696 120.200 -0.210 0.000 2.112 75 E HA 0.183 5.312 4.350 1.298 0.000 0.190 75 E C 1.485 178.026 176.600 -0.098 0.000 0.979 75 E CA 1.951 58.317 56.400 -0.056 0.000 0.814 75 E CB 0.104 29.782 29.700 -0.038 0.000 0.762 75 E HN 0.927 nan 8.360 nan 0.000 0.460 76 T N -2.578 111.799 114.554 -0.295 0.000 2.900 76 T HA 0.611 5.740 4.350 1.298 0.000 0.295 76 T C -1.248 173.183 174.700 -0.448 0.000 1.044 76 T CA -0.885 61.087 62.100 -0.213 0.000 0.995 76 T CB 0.835 69.626 68.868 -0.129 0.000 1.072 76 T HN 0.132 nan 8.240 nan 0.000 0.473 77 W N 0.590 121.750 121.300 -0.232 0.000 3.032 77 W HA 0.611 6.050 4.660 1.298 0.000 0.335 77 W C -0.290 176.021 176.519 -0.347 0.000 1.154 77 W CA -0.719 56.439 57.345 -0.311 0.000 1.204 77 W CB 1.757 31.003 29.460 -0.357 0.000 1.416 77 W HN 0.591 nan 8.180 nan 0.000 0.521 78 E N 1.041 121.064 120.200 -0.295 0.000 2.212 78 E HA 0.616 5.744 4.350 1.298 0.000 0.270 78 E C -0.790 175.635 176.600 -0.292 0.000 0.956 78 E CA -0.598 55.559 56.400 -0.404 0.000 0.825 78 E CB 2.043 31.259 29.700 -0.807 0.000 1.167 78 E HN 0.215 nan 8.360 nan 0.000 0.400 79 T N 2.168 116.635 114.554 -0.144 0.000 2.861 79 T HA 0.436 5.565 4.350 1.298 0.000 0.287 79 T C -0.313 174.428 174.700 0.068 0.000 1.003 79 T CA -0.841 61.235 62.100 -0.041 0.000 0.977 79 T CB 1.494 70.325 68.868 -0.063 0.000 0.996 79 T HN 0.437 nan 8.240 nan 0.000 0.448 80 Q N 1.746 121.630 119.800 0.139 0.000 2.626 80 Q HA 0.615 5.734 4.340 1.298 0.000 0.300 80 Q C -1.613 174.444 176.000 0.096 0.000 0.988 80 Q CA -1.166 54.732 55.803 0.159 0.000 0.761 80 Q CB 1.337 30.238 28.738 0.272 0.000 1.494 80 Q HN 0.348 nan 8.270 nan 0.000 0.439 81 I N 1.757 122.355 120.570 0.047 0.000 2.315 81 I HA 0.269 5.218 4.170 1.298 0.000 0.291 81 I C 0.754 176.709 176.117 -0.270 0.000 1.006 81 I CA -0.144 61.130 61.300 -0.044 0.000 1.265 81 I CB 0.855 38.868 38.000 0.023 0.000 1.387 81 I HN 0.995 nan 8.210 nan 0.000 0.475 82 A N 7.852 130.330 122.820 -0.571 0.000 1.930 82 A HA 0.221 5.320 4.320 1.298 0.000 0.215 82 A C 0.887 178.049 177.584 -0.703 0.000 1.176 82 A CA 1.042 52.261 52.037 -1.362 0.000 0.632 82 A CB 0.161 18.060 19.000 -1.835 0.000 0.819 82 A HN 0.620 nan 8.150 nan 0.000 0.445 83 I N 0.074 120.413 120.570 -0.384 0.000 2.571 83 I HA 0.239 5.188 4.170 1.298 0.000 0.289 83 I C -0.896 175.155 176.117 -0.109 0.000 1.115 83 I CA -0.844 60.334 61.300 -0.202 0.000 1.045 83 I CB 2.230 40.123 38.000 -0.179 0.000 1.238 83 I HN 0.262 nan 8.210 nan 0.000 0.424 84 K N 5.620 125.979 120.400 -0.069 0.000 2.123 84 K HA 0.472 5.571 4.320 1.298 0.000 0.259 84 K C -0.257 176.328 176.600 -0.025 0.000 0.960 84 K CA -0.758 55.513 56.287 -0.027 0.000 0.872 84 K CB 1.425 33.897 32.500 -0.047 0.000 1.079 84 K HN 0.683 nan 8.250 nan 0.000 0.440 85 N N 1.040 119.748 118.700 0.014 0.000 2.255 85 N HA -0.119 5.400 4.740 1.298 0.000 0.253 85 N C 0.508 176.010 175.510 -0.014 0.000 1.313 85 N CA -0.053 52.998 53.050 0.003 0.000 0.912 85 N CB 0.539 39.052 38.487 0.044 0.000 1.145 85 N HN 0.788 nan 8.380 nan 0.000 0.511 86 S N -1.052 114.638 115.700 -0.018 0.000 2.522 86 S HA -0.038 5.211 4.470 1.298 0.000 0.227 86 S C 0.571 175.163 174.600 -0.013 0.000 0.986 86 S CA -0.177 58.007 58.200 -0.026 0.000 0.929 86 S CB -0.341 62.842 63.200 -0.029 0.000 0.769 86 S HN 0.666 nan 8.310 nan 0.000 0.529 87 R N -0.379 120.125 120.500 0.007 0.000 3.875 87 R HA -0.203 4.916 4.340 1.298 0.000 0.321 87 R C 1.146 177.456 176.300 0.016 0.000 1.196 87 R CA 0.837 56.949 56.100 0.019 0.000 0.868 87 R CB -2.711 27.585 30.300 -0.006 0.000 1.333 87 R HN 0.674 nan 8.270 nan 0.000 0.522 88 A N 0.419 123.248 122.820 0.016 0.000 2.015 88 A HA 0.001 5.100 4.320 1.298 0.000 0.219 88 A C 1.140 178.738 177.584 0.023 0.000 1.163 88 A CA 1.598 53.645 52.037 0.016 0.000 0.646 88 A CB 0.096 19.105 19.000 0.016 0.000 0.806 88 A HN 0.699 nan 8.150 nan 0.000 0.448 89 S N -2.871 112.848 115.700 0.032 0.000 2.688 89 S HA 0.371 5.620 4.470 1.298 0.000 0.275 89 S C 0.622 175.242 174.600 0.034 0.000 1.175 89 S CA 0.358 58.577 58.200 0.031 0.000 0.818 89 S CB 0.708 63.930 63.200 0.037 0.000 1.157 89 S HN 0.787 nan 8.310 nan 0.000 0.482 90 S N -0.197 115.519 115.700 0.027 0.000 2.595 90 S HA -0.023 5.226 4.470 1.298 0.000 0.235 90 S C 1.276 175.898 174.600 0.037 0.000 0.974 90 S CA 0.773 58.985 58.200 0.021 0.000 0.942 90 S CB -0.982 62.223 63.200 0.009 0.000 0.766 90 S HN 1.716 nan 8.310 nan 0.000 0.536 91 V N -2.465 117.480 119.914 0.051 0.000 3.159 91 V HA 0.441 5.340 4.120 1.298 0.000 0.333 91 V C 0.136 176.273 176.094 0.072 0.000 1.424 91 V CA -0.695 61.644 62.300 0.065 0.000 1.125 91 V CB -0.383 31.487 31.823 0.079 0.000 1.075 91 V HN 0.243 nan 8.190 nan 0.000 0.482 92 S N 3.484 119.226 115.700 0.070 0.000 2.537 92 S HA 0.549 5.798 4.470 1.298 0.000 0.286 92 S C 0.195 174.842 174.600 0.079 0.000 1.299 92 S CA -0.161 58.084 58.200 0.075 0.000 1.067 92 S CB 0.201 63.435 63.200 0.057 0.000 0.864 92 S HN 0.930 nan 8.310 nan 0.000 0.494 93 R N -0.055 120.495 120.500 0.083 0.000 2.643 93 R HA 0.636 5.755 4.340 1.298 0.000 0.269 93 R C -1.570 174.754 176.300 0.040 0.000 1.037 93 R CA -1.061 55.078 56.100 0.065 0.000 0.894 93 R CB 0.712 31.042 30.300 0.050 0.000 1.238 93 R HN 0.371 nan 8.270 nan 0.000 0.459 94 V N -0.021 119.889 119.914 -0.006 0.000 2.483 94 V HA 0.797 5.696 4.120 1.298 0.000 0.295 94 V C 0.415 176.470 176.094 -0.065 0.000 1.035 94 V CA -0.696 61.568 62.300 -0.060 0.000 0.896 94 V CB 1.065 32.832 31.823 -0.093 0.000 0.986 94 V HN 0.706 nan 8.190 nan 0.000 0.447 95 V N -0.228 119.634 119.914 -0.087 0.000 3.102 95 V HA 0.731 5.630 4.120 1.298 0.000 0.312 95 V C -0.269 175.729 176.094 -0.160 0.000 1.135 95 V CA -0.794 61.442 62.300 -0.106 0.000 1.022 95 V CB 1.572 33.350 31.823 -0.075 0.000 1.056 95 V HN 0.864 nan 8.190 nan 0.000 0.436 96 D N 0.773 121.078 120.400 -0.158 0.000 2.697 96 D HA -0.102 5.317 4.640 1.298 0.000 0.235 96 D C -2.401 173.807 176.300 -0.153 0.000 1.167 96 D CA 1.235 55.134 54.000 -0.169 0.000 0.656 96 D CB -1.114 39.550 40.800 -0.228 0.000 1.025 96 D HN 0.782 nan 8.370 nan 0.000 0.419 97 P HA 0.039 nan 4.420 nan 0.000 0.263 97 P C -0.291 176.986 177.300 -0.038 0.000 1.195 97 P CA 0.353 63.399 63.100 -0.089 0.000 0.762 97 P CB 0.886 32.541 31.700 -0.074 0.000 0.799 98 T N 2.984 117.528 114.554 -0.016 0.000 2.812 98 T HA 0.404 5.533 4.350 1.298 0.000 0.282 98 T C -0.097 174.773 174.700 0.284 0.000 0.990 98 T CA -0.468 61.693 62.100 0.101 0.000 0.960 98 T CB 1.171 70.055 68.868 0.027 0.000 0.948 98 T HN 0.062 nan 8.240 nan 0.000 0.438 99 V N 4.519 124.619 119.914 0.310 0.000 2.628 99 V HA 0.621 5.520 4.120 1.298 0.000 0.306 99 V C -0.344 175.935 176.094 0.307 0.000 1.045 99 V CA -0.843 61.653 62.300 0.327 0.000 0.905 99 V CB 1.734 33.701 31.823 0.241 0.000 0.997 99 V HN 0.802 nan 8.190 nan 0.000 0.436 100 I N 3.504 124.256 120.570 0.304 0.000 2.582 100 I HA 0.524 5.473 4.170 1.298 0.000 0.292 100 I C -0.928 175.343 176.117 0.258 0.000 1.066 100 I CA -0.926 60.486 61.300 0.186 0.000 1.053 100 I CB 2.466 40.476 38.000 0.017 0.000 1.241 100 I HN 0.264 nan 8.210 nan 0.000 0.421 101 V N 5.711 125.732 119.914 0.179 0.000 2.417 101 V HA 0.446 5.345 4.120 1.298 0.000 0.291 101 V C -0.246 175.934 176.094 0.143 0.000 1.024 101 V CA -0.588 61.810 62.300 0.163 0.000 0.861 101 V CB 1.599 33.491 31.823 0.114 0.000 0.985 101 V HN 0.617 nan 8.190 nan 0.000 0.436 102 K N 3.445 123.954 120.400 0.182 0.000 2.601 102 K HA 0.589 5.688 4.320 1.298 0.000 0.249 102 K C 0.563 177.221 176.600 0.098 0.000 0.966 102 K CA 0.390 56.756 56.287 0.132 0.000 0.827 102 K CB 1.517 34.106 32.500 0.148 0.000 1.178 102 K HN 0.949 nan 8.250 nan 0.000 0.437 103 G N 3.528 112.355 108.800 0.046 0.000 2.591 103 G HA2 -0.339 4.400 3.960 1.298 0.000 0.298 103 G HA3 -0.339 4.400 3.960 1.298 0.000 0.298 103 G C 0.088 174.986 174.900 -0.004 0.000 1.195 103 G CA 0.248 45.358 45.100 0.017 0.000 0.989 103 G HN 0.690 nan 8.290 nan 0.000 0.551 104 N N 1.898 120.579 118.700 -0.032 0.000 2.279 104 N HA 0.180 5.699 4.740 1.298 0.000 0.226 104 N C 0.095 175.535 175.510 -0.117 0.000 1.126 104 N CA 0.493 53.499 53.050 -0.073 0.000 0.846 104 N CB 0.603 39.037 38.487 -0.088 0.000 1.050 104 N HN 0.517 nan 8.380 nan 0.000 0.502 105 K N 0.623 120.968 120.400 -0.092 0.000 2.221 105 K HA 0.466 5.565 4.320 1.298 0.000 0.258 105 K C -0.502 175.997 176.600 -0.167 0.000 0.944 105 K CA -0.550 55.615 56.287 -0.204 0.000 0.823 105 K CB 2.189 34.524 32.500 -0.275 0.000 1.113 105 K HN -0.116 nan 8.250 nan 0.000 0.431 106 L N 3.794 124.868 121.223 -0.249 0.000 2.265 106 L HA 0.353 5.472 4.340 1.298 0.000 0.289 106 L C -1.009 175.805 176.870 -0.093 0.000 1.033 106 L CA -0.705 54.102 54.840 -0.056 0.000 0.814 106 L CB 0.329 42.396 42.059 0.013 0.000 1.203 106 L HN 0.494 nan 8.230 nan 0.000 0.423 107 Y N 3.052 123.476 120.300 0.206 0.000 2.353 107 Y HA 0.439 5.768 4.550 1.298 0.000 0.340 107 Y C -0.047 176.063 175.900 0.350 0.000 0.972 107 Y CA -0.754 57.517 58.100 0.284 0.000 1.157 107 Y CB 1.399 40.039 38.460 0.301 0.000 1.157 107 Y HN 0.170 nan 8.280 nan 0.000 0.495 108 V N 5.840 125.994 119.914 0.401 0.000 2.378 108 V HA 0.280 5.179 4.120 1.298 0.000 0.288 108 V C -0.666 175.500 176.094 0.120 0.000 1.016 108 V CA -0.802 61.659 62.300 0.268 0.000 0.840 108 V CB 1.459 33.395 31.823 0.190 0.000 0.994 108 V HN 0.513 nan 8.190 nan 0.000 0.431 109 L N 8.043 129.251 121.223 -0.024 0.000 2.272 109 L HA 0.793 5.912 4.340 1.298 0.000 0.289 109 L C -0.287 176.414 176.870 -0.281 0.000 1.032 109 L CA 0.064 54.738 54.840 -0.275 0.000 0.810 109 L CB 1.412 43.010 42.059 -0.767 0.000 1.205 109 L HN 0.582 nan 8.230 nan 0.000 0.422 110 V N 2.183 121.929 119.914 -0.278 0.000 2.789 110 V HA 0.923 5.822 4.120 1.298 0.000 0.311 110 V C 0.402 176.275 176.094 -0.368 0.000 1.073 110 V CA -0.388 61.745 62.300 -0.278 0.000 0.921 110 V CB 1.099 32.799 31.823 -0.204 0.000 1.009 110 V HN 0.847 nan 8.190 nan 0.000 0.426 111 G N 1.112 109.695 108.800 -0.362 0.000 2.503 111 G HA2 0.490 5.229 3.960 1.298 0.000 0.257 111 G HA3 0.490 5.229 3.960 1.298 0.000 0.257 111 G C -0.268 174.400 174.900 -0.387 0.000 1.214 111 G CA -0.002 44.839 45.100 -0.430 0.000 0.839 111 G HN 1.195 nan 8.290 nan 0.000 0.559 112 S N 0.200 115.537 115.700 -0.604 0.000 2.561 112 S HA 0.679 5.928 4.470 1.298 0.000 0.303 112 S C -1.484 172.797 174.600 -0.532 0.000 1.110 112 S CA -0.647 57.304 58.200 -0.414 0.000 1.034 112 S CB 0.581 63.560 63.200 -0.370 0.000 1.010 112 S HN 0.433 nan 8.310 nan 0.000 0.482 113 Y N 3.230 123.488 120.300 -0.070 0.000 2.462 113 Y HA 0.486 5.814 4.550 1.297 0.000 0.346 113 Y C 1.118 177.022 175.900 0.006 0.000 0.976 113 Y CA -0.914 57.191 58.100 0.008 0.000 1.044 113 Y CB 1.738 40.234 38.460 0.060 0.000 1.230 113 Y HN 0.578 nan 8.280 nan 0.000 0.455 114 N N -0.200 118.602 118.700 0.169 0.000 2.428 114 N HA 0.020 5.539 4.740 1.298 0.000 0.181 114 N C 0.578 176.146 175.510 0.098 0.000 1.028 114 N CA 0.922 54.029 53.050 0.094 0.000 0.877 114 N CB 0.380 38.899 38.487 0.053 0.000 1.064 114 N HN 0.505 nan 8.380 nan 0.000 0.434 115 S N -0.689 115.080 115.700 0.115 0.000 2.733 115 S HA 0.096 5.345 4.470 1.298 0.000 0.270 115 S C 0.076 174.724 174.600 0.081 0.000 1.062 115 S CA -0.472 57.778 58.200 0.082 0.000 1.256 115 S CB 0.510 63.744 63.200 0.057 0.000 1.187 115 S HN 0.327 nan 8.310 nan 0.000 0.666 116 S N 1.213 116.977 115.700 0.106 0.000 2.576 116 S HA 0.456 5.705 4.470 1.298 0.000 0.276 116 S C 0.436 175.091 174.600 0.091 0.000 1.339 116 S CA -0.358 57.887 58.200 0.075 0.000 1.039 116 S CB 1.066 64.303 63.200 0.062 0.000 0.902 116 S HN 0.111 nan 8.310 nan 0.000 0.516 117 R N 0.770 121.330 120.500 0.101 0.000 2.397 117 R HA 0.268 5.387 4.340 1.298 0.000 0.241 117 R C 0.264 176.692 176.300 0.214 0.000 0.914 117 R CA 0.152 56.351 56.100 0.165 0.000 1.071 117 R CB 0.252 30.634 30.300 0.137 0.000 1.116 117 R HN 0.843 nan 8.270 nan 0.000 0.524 118 S N -1.410 114.398 115.700 0.180 0.000 2.578 118 S HA 0.294 5.543 4.470 1.298 0.000 0.301 118 S C -0.599 174.138 174.600 0.228 0.000 1.091 118 S CA -0.873 57.458 58.200 0.218 0.000 1.032 118 S CB 1.217 64.538 63.200 0.201 0.000 1.064 118 S HN 0.160 nan 8.310 nan 0.000 0.508 119 Y N 4.336 124.646 120.300 0.017 0.000 2.721 119 Y HA 0.055 5.386 4.550 1.301 0.000 0.329 119 Y C 1.657 177.435 175.900 -0.203 0.000 1.211 119 Y CA -0.601 57.450 58.100 -0.082 0.000 1.512 119 Y CB 0.336 38.750 38.460 -0.076 0.000 1.249 119 Y HN 0.912 nan 8.280 nan 0.000 0.549 120 W N 3.960 124.652 121.300 -1.013 0.000 2.275 120 W HA -0.330 5.107 4.660 1.295 0.000 0.321 120 W C 0.966 176.963 176.519 -0.871 0.000 1.269 120 W CA 2.209 58.840 57.345 -1.191 0.000 1.274 120 W CB -1.721 27.256 29.460 -0.806 0.000 1.141 120 W HN 0.504 nan 8.180 nan 0.000 0.493 121 T N 1.470 115.057 114.554 -1.612 0.000 2.977 121 T HA -0.186 4.943 4.350 1.298 0.000 0.271 121 T C 2.123 176.551 174.700 -0.452 0.000 1.105 121 T CA 2.402 63.819 62.100 -1.139 0.000 1.116 121 T CB -0.403 67.886 68.868 -0.965 0.000 0.878 121 T HN 0.467 nan 8.240 nan 0.000 0.509 122 S N -0.085 115.472 115.700 -0.239 0.000 2.501 122 S HA -0.001 5.248 4.470 1.298 0.000 0.220 122 S C 0.564 175.236 174.600 0.119 0.000 0.997 122 S CA -0.255 57.952 58.200 0.012 0.000 0.919 122 S CB -0.372 62.899 63.200 0.118 0.000 0.778 122 S HN 0.453 nan 8.310 nan 0.000 0.523 123 H N 1.573 120.590 119.070 -0.087 0.000 3.094 123 H HA 0.343 5.676 4.556 1.295 0.000 0.320 123 H C 1.512 176.819 175.328 -0.035 0.000 1.000 123 H CA 0.391 56.421 56.048 -0.030 0.000 1.413 123 H CB 0.401 30.171 29.762 0.015 0.000 1.405 123 H HN 0.353 nan 8.280 nan 0.000 0.586 124 G N 1.956 110.802 108.800 0.077 0.000 2.777 124 G HA2 0.009 4.748 3.960 1.298 0.000 0.211 124 G HA3 0.009 4.748 3.960 1.298 0.000 0.211 124 G C -0.113 174.811 174.900 0.041 0.000 1.149 124 G CA 0.577 45.697 45.100 0.034 0.000 0.785 124 G HN 0.738 nan 8.290 nan 0.000 0.536 125 D N -2.535 117.908 120.400 0.072 0.000 2.752 125 D HA 0.539 5.958 4.640 1.298 0.000 0.313 125 D C 0.068 176.450 176.300 0.136 0.000 1.225 125 D CA -0.226 53.821 54.000 0.079 0.000 0.976 125 D CB 0.859 41.693 40.800 0.057 0.000 1.443 125 D HN -0.039 nan 8.370 nan 0.000 0.515 126 A N -0.591 122.321 122.820 0.154 0.000 2.630 126 A HA 0.270 5.369 4.320 1.298 0.000 0.290 126 A C 1.250 179.005 177.584 0.286 0.000 1.267 126 A CA -0.394 51.791 52.037 0.246 0.000 0.950 126 A CB -0.433 18.726 19.000 0.265 0.000 1.144 126 A HN 0.414 nan 8.150 nan 0.000 0.527 127 R N -0.482 120.133 120.500 0.193 0.000 2.153 127 R HA -0.064 5.055 4.340 1.298 0.000 0.218 127 R C 0.863 177.253 176.300 0.150 0.000 1.072 127 R CA 1.320 57.508 56.100 0.146 0.000 0.990 127 R CB 0.005 30.357 30.300 0.087 0.000 0.889 127 R HN 0.421 nan 8.270 nan 0.000 0.452 128 D N -0.861 119.664 120.400 0.207 0.000 2.340 128 D HA -0.053 5.366 4.640 1.298 0.000 0.220 128 D C -0.505 175.924 176.300 0.214 0.000 1.039 128 D CA 0.133 54.272 54.000 0.232 0.000 0.866 128 D CB 0.271 41.256 40.800 0.309 0.000 0.913 128 D HN 0.096 nan 8.370 nan 0.000 0.523 129 W N 0.671 121.940 121.300 -0.052 0.000 2.551 129 W HA 0.511 5.952 4.660 1.302 0.000 0.330 129 W C -0.847 175.497 176.519 -0.292 0.000 1.063 129 W CA -0.643 56.501 57.345 -0.335 0.000 1.222 129 W CB 1.115 30.444 29.460 -0.219 0.000 1.349 129 W HN -0.310 nan 8.180 nan 0.000 0.536 130 D N 3.523 123.132 120.400 -1.320 0.000 2.596 130 D HA 0.407 5.825 4.640 1.298 0.000 0.262 130 D C -1.955 173.328 176.300 -1.695 0.000 1.210 130 D CA -0.659 52.460 54.000 -1.469 0.000 0.873 130 D CB 2.247 42.611 40.800 -0.728 0.000 1.408 130 D HN 0.334 nan 8.370 nan 0.000 0.441 131 I N 1.819 121.610 120.570 -1.299 0.000 2.500 131 I HA 0.439 5.388 4.170 1.298 0.000 0.286 131 I C -1.693 174.085 176.117 -0.565 0.000 1.063 131 I CA -0.340 60.380 61.300 -0.968 0.000 1.062 131 I CB 1.015 38.349 38.000 -1.109 0.000 1.223 131 I HN 0.307 nan 8.210 nan 0.000 0.435 132 L N 7.126 128.088 121.223 -0.435 0.000 2.354 132 L HA 0.644 5.763 4.340 1.298 0.000 0.269 132 L C -1.259 175.511 176.870 -0.167 0.000 1.005 132 L CA -1.081 53.608 54.840 -0.252 0.000 0.819 132 L CB 2.030 43.956 42.059 -0.222 0.000 1.311 132 L HN 0.471 nan 8.230 nan 0.000 0.423 133 L N 2.289 123.486 121.223 -0.043 0.000 2.356 133 L HA 0.861 5.980 4.340 1.298 0.000 0.277 133 L C -0.577 176.364 176.870 0.118 0.000 0.996 133 L CA -0.066 54.816 54.840 0.069 0.000 0.822 133 L CB 1.618 43.787 42.059 0.183 0.000 1.256 133 L HN 0.719 nan 8.230 nan 0.000 0.413 134 A N 4.453 127.362 122.820 0.147 0.000 2.374 134 A HA 0.877 5.976 4.320 1.298 0.000 0.317 134 A C -1.482 176.247 177.584 0.241 0.000 1.094 134 A CA -0.581 51.567 52.037 0.184 0.000 0.765 134 A CB 1.812 20.915 19.000 0.171 0.000 1.268 134 A HN 0.468 nan 8.150 nan 0.000 0.438 135 V N 1.002 121.018 119.914 0.171 0.000 2.540 135 V HA 0.716 5.615 4.120 1.298 0.000 0.302 135 V C 0.611 176.633 176.094 -0.121 0.000 1.035 135 V CA -0.168 62.107 62.300 -0.042 0.000 0.873 135 V CB 1.894 33.609 31.823 -0.180 0.000 0.992 135 V HN 1.211 nan 8.190 nan 0.000 0.428 136 G N 2.494 111.022 108.800 -0.453 0.000 2.417 136 G HA2 0.623 5.362 3.960 1.298 0.000 0.320 136 G HA3 0.623 5.362 3.960 1.298 0.000 0.320 136 G C -0.891 173.599 174.900 -0.683 0.000 1.204 136 G CA -0.364 44.082 45.100 -1.091 0.000 0.923 136 G HN 0.726 nan 8.290 nan 0.000 0.466 137 E N 2.127 121.996 120.200 -0.552 0.000 2.133 137 E HA 0.442 5.571 4.350 1.298 0.000 0.274 137 E C -0.648 175.730 176.600 -0.371 0.000 0.930 137 E CA -0.574 55.605 56.400 -0.369 0.000 0.770 137 E CB 1.482 31.032 29.700 -0.251 0.000 1.104 137 E HN 0.201 nan 8.360 nan 0.000 0.403 138 V N 4.823 124.550 119.914 -0.312 0.000 2.407 138 V HA 0.333 5.232 4.120 1.298 0.000 0.278 138 V C 0.267 176.237 176.094 -0.207 0.000 1.037 138 V CA -0.381 61.744 62.300 -0.291 0.000 0.900 138 V CB 1.075 32.748 31.823 -0.251 0.000 0.983 138 V HN 0.855 nan 8.190 nan 0.000 0.459 139 T N 2.525 116.961 114.554 -0.197 0.000 2.924 139 T HA 0.712 5.841 4.350 1.298 0.000 0.291 139 T C -0.747 173.880 174.700 -0.121 0.000 1.045 139 T CA -1.058 60.960 62.100 -0.135 0.000 1.015 139 T CB 2.306 71.107 68.868 -0.111 0.000 1.103 139 T HN 0.514 nan 8.240 nan 0.000 0.496 140 K N 0.656 121.004 120.400 -0.085 0.000 2.375 140 K HA 0.723 5.822 4.320 1.298 0.000 0.249 140 K C -0.952 175.620 176.600 -0.047 0.000 0.942 140 K CA -0.890 55.358 56.287 -0.065 0.000 0.806 140 K CB 2.307 34.772 32.500 -0.059 0.000 1.227 140 K HN 0.667 nan 8.250 nan 0.000 0.430 141 S N -0.080 115.599 115.700 -0.035 0.000 2.548 141 S HA 0.303 5.552 4.470 1.298 0.000 0.286 141 S C 0.157 174.744 174.600 -0.022 0.000 1.098 141 S CA -0.559 57.625 58.200 -0.027 0.000 0.930 141 S CB 1.345 64.532 63.200 -0.021 0.000 1.070 141 S HN 0.680 nan 8.310 nan 0.000 0.480 142 T N 0.956 115.498 114.554 -0.020 0.000 3.134 142 T HA 0.522 5.651 4.350 1.298 0.000 0.260 142 T C 0.649 175.341 174.700 -0.015 0.000 1.027 142 T CA 0.169 62.258 62.100 -0.018 0.000 0.913 142 T CB -0.106 68.751 68.868 -0.018 0.000 1.046 142 T HN 0.849 nan 8.240 nan 0.000 0.553 143 A N 0.678 123.490 122.820 -0.013 0.000 2.540 143 A HA 0.530 5.629 4.320 1.298 0.000 0.239 143 A C 1.690 179.268 177.584 -0.010 0.000 1.061 143 A CA 0.335 52.366 52.037 -0.011 0.000 0.758 143 A CB -1.033 17.961 19.000 -0.010 0.000 0.991 143 A HN 1.562 nan 8.150 nan 0.000 0.502 144 G N 0.725 109.520 108.800 -0.009 0.000 2.148 144 G HA2 0.169 4.908 3.960 1.298 0.000 0.254 144 G HA3 0.169 4.908 3.960 1.298 0.000 0.254 144 G C 1.606 176.500 174.900 -0.010 0.000 0.981 144 G CA 0.911 46.006 45.100 -0.008 0.000 0.670 144 G HN 2.843 nan 8.290 nan 0.000 0.528 145 G N -0.800 107.993 108.800 -0.011 0.000 2.153 145 G HA2 -0.079 4.660 3.960 1.298 0.000 0.252 145 G HA3 -0.079 4.660 3.960 1.298 0.000 0.252 145 G C 0.222 175.114 174.900 -0.013 0.000 0.994 145 G CA 1.677 46.770 45.100 -0.011 0.000 0.698 145 G HN 1.976 nan 8.290 nan 0.000 0.521 146 K N -0.942 119.449 120.400 -0.014 0.000 2.482 146 K HA 0.796 5.895 4.320 1.298 0.000 0.257 146 K C -0.517 176.072 176.600 -0.018 0.000 0.969 146 K CA -1.495 54.782 56.287 -0.017 0.000 0.842 146 K CB 1.765 34.255 32.500 -0.016 0.000 1.359 146 K HN -0.062 nan 8.250 nan 0.000 0.441 147 I N 2.368 122.924 120.570 -0.022 0.000 2.352 147 I HA 0.187 5.136 4.170 1.298 0.000 0.290 147 I C -0.394 175.713 176.117 -0.017 0.000 1.036 147 I CA -0.091 61.195 61.300 -0.023 0.000 1.336 147 I CB 0.778 38.759 38.000 -0.031 0.000 1.407 147 I HN 0.668 nan 8.210 nan 0.000 0.497 148 T N 6.009 120.557 114.554 -0.010 0.000 2.812 148 T HA 0.709 5.837 4.350 1.298 0.000 0.282 148 T C 0.069 174.775 174.700 0.009 0.000 0.990 148 T CA -0.500 61.605 62.100 0.009 0.000 0.960 148 T CB 1.910 70.783 68.868 0.010 0.000 0.948 148 T HN 0.707 nan 8.240 nan 0.000 0.438 149 A N 2.605 125.456 122.820 0.052 0.000 2.299 149 A HA 0.926 6.025 4.320 1.298 0.000 0.332 149 A C -0.268 177.291 177.584 -0.041 0.000 1.131 149 A CA -0.677 51.345 52.037 -0.025 0.000 0.844 149 A CB 1.038 19.992 19.000 -0.077 0.000 1.251 149 A HN 0.744 nan 8.150 nan 0.000 0.486 150 S N -0.341 115.232 115.700 -0.212 0.000 2.546 150 S HA 0.686 5.935 4.470 1.298 0.000 0.274 150 S C -1.030 173.335 174.600 -0.390 0.000 1.121 150 S CA -0.324 57.747 58.200 -0.216 0.000 0.887 150 S CB 1.272 64.418 63.200 -0.091 0.000 1.094 150 S HN 0.555 nan 8.310 nan 0.000 0.474 151 I N 2.023 122.362 120.570 -0.385 0.000 2.478 151 I HA 0.432 5.381 4.170 1.298 0.000 0.287 151 I C -0.874 175.043 176.117 -0.334 0.000 1.042 151 I CA -0.764 60.259 61.300 -0.461 0.000 1.067 151 I CB 2.026 39.704 38.000 -0.537 0.000 1.233 151 I HN 0.372 nan 8.210 nan 0.000 0.431 152 K N 6.378 126.550 120.400 -0.380 0.000 2.316 152 K HA 0.345 5.444 4.320 1.298 0.000 0.267 152 K C -1.736 174.676 176.600 -0.313 0.000 1.025 152 K CA -0.243 55.916 56.287 -0.212 0.000 0.896 152 K CB 0.524 32.939 32.500 -0.142 0.000 1.124 152 K HN 0.351 nan 8.250 nan 0.000 0.451 153 W N 3.401 124.692 121.300 -0.015 0.000 2.335 153 W HA 0.412 5.851 4.660 1.298 0.000 0.306 153 W C 1.091 177.602 176.519 -0.013 0.000 1.216 153 W CA -0.494 56.843 57.345 -0.013 0.000 1.237 153 W CB 1.355 30.820 29.460 0.008 0.000 1.243 153 W HN 0.770 nan 8.180 nan 0.000 0.493 154 G N 1.636 110.547 108.800 0.186 0.000 2.562 154 G HA2 0.331 5.070 3.960 1.298 0.000 0.275 154 G HA3 0.331 5.070 3.960 1.298 0.000 0.275 154 G C -0.359 174.618 174.900 0.128 0.000 1.196 154 G CA -0.724 44.443 45.100 0.112 0.000 0.908 154 G HN 0.383 nan 8.290 nan 0.000 0.524 155 S N 1.167 116.915 115.700 0.080 0.000 2.564 155 S HA 0.363 5.612 4.470 1.298 0.000 0.278 155 S C -1.976 172.660 174.600 0.060 0.000 1.333 155 S CA -0.566 57.669 58.200 0.058 0.000 1.048 155 S CB 1.113 64.333 63.200 0.034 0.000 0.900 155 S HN 0.423 nan 8.310 nan 0.000 0.505 156 P HA 0.285 nan 4.420 nan 0.000 0.271 156 P C -1.215 176.096 177.300 0.018 0.000 1.218 156 P CA -0.399 62.717 63.100 0.026 0.000 0.780 156 P CB 0.411 32.096 31.700 -0.025 0.000 0.901 157 V N 1.635 121.572 119.914 0.038 0.000 2.495 157 V HA 0.304 5.203 4.120 1.298 0.000 0.298 157 V C 0.443 176.541 176.094 0.007 0.000 1.031 157 V CA -0.620 61.707 62.300 0.045 0.000 0.871 157 V CB 1.650 33.541 31.823 0.115 0.000 0.988 157 V HN 0.630 nan 8.190 nan 0.000 0.432 158 S N 4.464 120.140 115.700 -0.039 0.000 2.531 158 S HA 0.340 5.589 4.470 1.298 0.000 0.279 158 S C 0.577 175.163 174.600 -0.023 0.000 1.305 158 S CA -0.431 57.706 58.200 -0.105 0.000 1.058 158 S CB 0.255 63.360 63.200 -0.158 0.000 0.899 158 S HN 0.606 nan 8.310 nan 0.000 0.493 159 L N 4.927 126.141 121.223 -0.014 0.000 2.653 159 L HA 0.264 5.383 4.340 1.298 0.000 0.231 159 L C 2.123 179.099 176.870 0.178 0.000 1.153 159 L CA -0.084 54.881 54.840 0.208 0.000 0.933 159 L CB -0.310 41.940 42.059 0.319 0.000 1.175 159 L HN 0.716 nan 8.230 nan 0.000 0.473 160 K N 1.686 122.078 120.400 -0.013 0.000 2.211 160 K HA -0.204 4.895 4.320 1.298 0.000 0.204 160 K C 1.870 178.563 176.600 0.154 0.000 1.047 160 K CA 1.656 57.993 56.287 0.083 0.000 0.935 160 K CB 0.189 32.657 32.500 -0.053 0.000 0.728 160 K HN 0.554 nan 8.250 nan 0.000 0.452 161 E N -0.737 119.400 120.200 -0.105 0.000 2.338 161 E HA -0.171 4.958 4.350 1.298 0.000 0.197 161 E C 0.899 177.391 176.600 -0.181 0.000 1.007 161 E CA 0.855 57.114 56.400 -0.234 0.000 0.849 161 E CB -0.195 29.219 29.700 -0.477 0.000 0.774 161 E HN 0.372 nan 8.360 nan 0.000 0.506 162 F N -0.038 120.155 119.950 0.405 0.000 2.727 162 F HA 0.221 5.526 4.527 1.296 0.000 0.302 162 F C 0.399 176.590 175.800 0.653 0.000 1.097 162 F CA -0.773 57.513 58.000 0.478 0.000 1.330 162 F CB 0.422 39.739 39.000 0.528 0.000 1.084 162 F HN -0.040 nan 8.300 nan 0.000 0.578 163 F N 5.139 125.405 119.950 0.527 0.000 2.375 163 F HA 0.400 5.726 4.527 1.332 0.000 0.362 163 F C -2.121 173.812 175.800 0.220 0.000 1.129 163 F CA -4.334 53.928 58.000 0.437 0.000 1.154 163 F CB 0.058 39.382 39.000 0.540 0.000 1.205 163 F HN -0.204 nan 8.300 nan 0.000 0.513 164 P HA 0.189 nan 4.420 nan 0.000 0.275 164 P C 0.042 177.081 177.300 -0.436 0.000 1.227 164 P CA -0.152 62.838 63.100 -0.184 0.000 0.781 164 P CB 1.228 32.847 31.700 -0.135 0.000 0.906 165 A N 2.948 125.624 122.820 -0.240 0.000 2.019 165 A HA -0.118 4.981 4.320 1.298 0.000 0.219 165 A C 0.779 178.212 177.584 -0.252 0.000 1.164 165 A CA 1.296 53.206 52.037 -0.211 0.000 0.644 165 A CB -0.431 18.528 19.000 -0.068 0.000 0.805 165 A HN 0.700 nan 8.150 nan 0.000 0.449 166 E N -1.506 118.533 120.200 -0.268 0.000 2.293 166 E HA 0.650 5.779 4.350 1.298 0.000 0.270 166 E C -1.412 175.038 176.600 -0.250 0.000 0.879 166 E CA -0.407 55.808 56.400 -0.310 0.000 0.756 166 E CB 1.893 31.405 29.700 -0.313 0.000 1.208 166 E HN 0.291 nan 8.360 nan 0.000 0.428 167 M N 1.909 121.371 119.600 -0.231 0.000 2.213 167 M HA 0.206 5.465 4.480 1.298 0.000 0.286 167 M C -1.067 175.134 176.300 -0.165 0.000 1.008 167 M CA -0.623 54.571 55.300 -0.177 0.000 0.937 167 M CB 1.968 34.473 32.600 -0.158 0.000 1.600 167 M HN 0.410 nan 8.290 nan 0.000 0.450 168 E N 1.907 122.029 120.200 -0.131 0.000 2.149 168 E HA -0.212 4.917 4.350 1.298 0.000 0.191 168 E C 0.946 177.475 176.600 -0.119 0.000 1.384 168 E CA 1.637 57.968 56.400 -0.116 0.000 0.698 168 E CB -1.592 28.028 29.700 -0.133 0.000 1.086 168 E HN 1.125 nan 8.360 nan 0.000 0.338 169 G N -1.720 107.003 108.800 -0.128 0.000 2.336 169 G HA2 -0.372 4.367 3.960 1.298 0.000 0.233 169 G HA3 -0.372 4.367 3.960 1.298 0.000 0.233 169 G C 0.464 175.277 174.900 -0.144 0.000 1.053 169 G CA 0.203 45.235 45.100 -0.114 0.000 0.625 169 G HN 0.329 nan 8.290 nan 0.000 0.511 170 M N 0.577 120.088 119.600 -0.149 0.000 2.283 170 M HA 0.608 5.867 4.480 1.298 0.000 0.314 170 M C 0.042 176.197 176.300 -0.243 0.000 1.153 170 M CA -0.506 54.734 55.300 -0.099 0.000 1.084 170 M CB 0.800 33.373 32.600 -0.045 0.000 1.468 170 M HN 0.226 nan 8.290 nan 0.000 0.474 171 H N -0.093 118.950 119.070 -0.046 0.000 2.488 171 H HA 0.315 4.851 4.556 -0.033 0.000 0.322 171 H C -0.161 175.133 175.328 -0.057 0.000 1.078 171 H CA -0.418 55.593 56.048 -0.062 0.000 1.260 171 H CB 0.864 30.596 29.762 -0.049 0.000 1.425 171 H HN 0.583 nan 8.280 nan 0.000 0.471 172 T N -0.342 114.168 114.554 -0.072 0.000 2.899 172 T HA 0.091 5.220 4.350 1.298 0.000 0.295 172 T C 0.869 175.560 174.700 -0.016 0.000 1.033 172 T CA -0.511 61.524 62.100 -0.108 0.000 1.084 172 T CB 1.595 70.133 68.868 -0.550 0.000 0.979 172 T HN 0.635 nan 8.240 nan 0.000 0.532 173 N N 0.751 119.495 118.700 0.073 0.000 2.909 173 N HA 0.167 5.686 4.740 1.298 0.000 0.243 173 N C -0.172 175.299 175.510 -0.064 0.000 1.018 173 N CA 0.183 53.258 53.050 0.042 0.000 1.068 173 N CB 0.820 39.304 38.487 -0.005 0.000 1.651 173 N HN 0.785 nan 8.380 nan 0.000 0.509 174 Q N -1.132 118.544 119.800 -0.206 0.000 2.501 174 Q HA 0.437 5.556 4.340 1.298 0.000 0.288 174 Q C -1.646 174.108 176.000 -0.411 0.000 1.051 174 Q CA -0.973 54.250 55.803 -0.967 0.000 0.788 174 Q CB 2.850 31.044 28.738 -0.906 0.000 1.469 174 Q HN 0.279 nan 8.270 nan 0.000 0.416 175 F N -1.013 118.449 119.950 -0.813 0.000 2.645 175 F HA 0.847 6.152 4.527 1.297 0.000 0.310 175 F C -2.129 173.487 175.800 -0.308 0.000 1.102 175 F CA -0.985 56.788 58.000 -0.378 0.000 0.952 175 F CB 1.357 40.147 39.000 -0.350 0.000 1.326 175 F HN 0.398 nan 8.300 nan 0.000 0.456 176 L N 1.469 122.442 121.223 -0.416 0.000 2.479 176 L HA 0.743 5.862 4.340 1.298 0.000 0.255 176 L C 0.348 177.051 176.870 -0.278 0.000 1.026 176 L CA -1.219 53.304 54.840 -0.528 0.000 0.842 176 L CB 2.153 43.761 42.059 -0.751 0.000 1.444 176 L HN 1.059 nan 8.230 nan 0.000 0.409 177 G N -0.550 108.073 108.800 -0.296 0.000 2.667 177 G HA2 0.352 5.091 3.960 1.298 0.000 0.250 177 G HA3 0.352 5.091 3.960 1.298 0.000 0.250 177 G C 0.791 175.639 174.900 -0.088 0.000 1.212 177 G CA 0.229 45.231 45.100 -0.163 0.000 0.874 177 G HN 0.851 nan 8.290 nan 0.000 0.561 178 G N -1.211 107.602 108.800 0.022 0.000 3.042 178 G HA2 0.553 5.292 3.960 1.298 0.000 0.212 178 G HA3 0.553 5.292 3.960 1.298 0.000 0.212 178 G C 0.814 175.712 174.900 -0.004 0.000 1.166 178 G CA 1.177 46.301 45.100 0.039 0.000 0.767 178 G HN 2.093 nan 8.290 nan 0.000 0.546 179 A N -2.270 120.538 122.820 -0.021 0.000 3.682 179 A HA 0.452 5.551 4.320 1.298 0.000 0.628 179 A C 1.425 179.024 177.584 0.025 0.000 0.718 179 A CA 0.702 52.716 52.037 -0.038 0.000 0.282 179 A CB -1.114 17.810 19.000 -0.126 0.000 3.621 179 A HN 2.423 nan 8.150 nan 0.000 0.523 180 G N -2.105 106.708 108.800 0.022 0.000 2.527 180 G HA2 0.235 4.974 3.960 1.298 0.000 0.268 180 G HA3 0.235 4.974 3.960 1.298 0.000 0.268 180 G C 0.264 175.244 174.900 0.132 0.000 1.175 180 G CA 0.646 45.789 45.100 0.072 0.000 0.962 180 G HN 2.382 nan 8.290 nan 0.000 0.560 181 V N 1.059 121.067 119.914 0.156 0.000 2.444 181 V HA 0.763 5.662 4.120 1.298 0.000 0.294 181 V C 0.872 177.076 176.094 0.184 0.000 1.022 181 V CA 0.271 62.677 62.300 0.177 0.000 0.850 181 V CB 0.675 32.595 31.823 0.162 0.000 0.992 181 V HN 1.850 nan 8.190 nan 0.000 0.426 182 A N 5.626 128.562 122.820 0.193 0.000 2.806 182 A HA 1.010 6.109 4.320 1.298 0.000 0.254 182 A C -0.280 177.344 177.584 0.066 0.000 1.437 182 A CA -0.578 51.548 52.037 0.147 0.000 0.903 182 A CB 1.021 20.127 19.000 0.177 0.000 1.609 182 A HN 1.079 nan 8.150 nan 0.000 0.505 183 I N -3.439 117.134 120.570 0.004 0.000 3.074 183 I HA 0.733 5.682 4.170 1.298 0.000 0.310 183 I C -1.276 174.805 176.117 -0.060 0.000 1.153 183 I CA -1.134 60.163 61.300 -0.004 0.000 0.993 183 I CB 2.056 40.069 38.000 0.021 0.000 1.237 183 I HN 0.247 nan 8.210 nan 0.000 0.443 184 V N 3.376 123.266 119.914 -0.041 0.000 2.383 184 V HA 0.638 5.537 4.120 1.298 0.000 0.275 184 V C 0.871 176.936 176.094 -0.049 0.000 1.036 184 V CA -0.305 61.955 62.300 -0.066 0.000 0.889 184 V CB 0.949 32.743 31.823 -0.049 0.000 0.985 184 V HN 0.929 nan 8.190 nan 0.000 0.459 185 A N 3.704 126.486 122.820 -0.063 0.000 2.366 185 A HA 0.361 5.460 4.320 1.298 0.000 0.249 185 A C 1.754 179.305 177.584 -0.054 0.000 1.084 185 A CA 0.610 52.614 52.037 -0.055 0.000 0.794 185 A CB 0.351 19.308 19.000 -0.072 0.000 1.034 185 A HN 0.958 nan 8.150 nan 0.000 0.491 186 S N 0.644 116.314 115.700 -0.050 0.000 2.400 186 S HA -0.238 5.011 4.470 1.298 0.000 0.234 186 S C 1.532 176.100 174.600 -0.053 0.000 1.049 186 S CA 2.165 60.336 58.200 -0.049 0.000 1.039 186 S CB -0.677 62.491 63.200 -0.052 0.000 0.856 186 S HN 0.973 nan 8.310 nan 0.000 0.465 187 N N 0.287 118.950 118.700 -0.061 0.000 2.449 187 N HA 0.194 5.713 4.740 1.298 0.000 0.191 187 N C 1.161 176.631 175.510 -0.067 0.000 1.161 187 N CA 1.127 54.140 53.050 -0.062 0.000 0.863 187 N CB -0.602 37.845 38.487 -0.067 0.000 0.980 187 N HN 0.555 nan 8.380 nan 0.000 0.458 188 G N -0.469 108.288 108.800 -0.071 0.000 2.225 188 G HA2 -0.313 4.426 3.960 1.298 0.000 0.254 188 G HA3 -0.313 4.426 3.960 1.298 0.000 0.254 188 G C -0.159 174.671 174.900 -0.117 0.000 0.988 188 G CA -0.011 45.039 45.100 -0.083 0.000 0.625 188 G HN 0.508 nan 8.290 nan 0.000 0.527 189 N N 0.836 119.467 118.700 -0.115 0.000 2.407 189 N HA 0.358 5.877 4.740 1.298 0.000 0.250 189 N C 0.812 176.222 175.510 -0.168 0.000 1.236 189 N CA 0.198 53.164 53.050 -0.139 0.000 0.879 189 N CB 0.372 38.806 38.487 -0.087 0.000 1.088 189 N HN 0.422 nan 8.380 nan 0.000 0.450 190 L N 1.470 122.534 121.223 -0.264 0.000 2.331 190 L HA 0.335 5.454 4.340 1.298 0.000 0.278 190 L C -0.221 176.587 176.870 -0.104 0.000 1.106 190 L CA -0.550 54.129 54.840 -0.269 0.000 0.824 190 L CB 0.566 42.370 42.059 -0.424 0.000 1.142 190 L HN 0.090 nan 8.230 nan 0.000 0.443 191 V N 4.099 123.971 119.914 -0.069 0.000 2.447 191 V HA 0.327 5.226 4.120 1.298 0.000 0.292 191 V C -0.935 175.201 176.094 0.069 0.000 1.021 191 V CA -0.539 61.811 62.300 0.084 0.000 0.850 191 V CB 1.466 33.318 31.823 0.048 0.000 1.005 191 V HN 0.449 nan 8.190 nan 0.000 0.426 192 Y N 6.378 126.877 120.300 0.332 0.000 2.334 192 Y HA 0.461 5.790 4.550 1.298 0.000 0.336 192 Y C -2.066 174.017 175.900 0.305 0.000 0.960 192 Y CA -2.648 55.628 58.100 0.294 0.000 1.164 192 Y CB 2.517 41.162 38.460 0.307 0.000 1.155 192 Y HN 0.428 nan 8.280 nan 0.000 0.478 193 P HA 0.093 nan 4.420 nan 0.000 0.276 193 P C -0.798 176.709 177.300 0.345 0.000 1.235 193 P CA 0.024 63.349 63.100 0.375 0.000 0.772 193 P CB 1.467 33.357 31.700 0.317 0.000 0.871 194 V N 1.304 121.420 119.914 0.337 0.000 3.046 194 V HA 0.612 5.511 4.120 1.298 0.000 0.316 194 V C -0.330 175.891 176.094 0.212 0.000 1.104 194 V CA -1.120 61.329 62.300 0.250 0.000 1.006 194 V CB 1.728 33.705 31.823 0.256 0.000 1.058 194 V HN 0.571 nan 8.190 nan 0.000 0.440 195 Q N 1.381 121.276 119.800 0.160 0.000 2.293 195 Q HA 0.837 5.956 4.340 1.298 0.000 0.261 195 Q C -1.339 174.760 176.000 0.165 0.000 0.960 195 Q CA -0.783 55.117 55.803 0.162 0.000 0.882 195 Q CB 2.110 31.003 28.738 0.259 0.000 1.275 195 Q HN 0.608 nan 8.270 nan 0.000 0.445 196 V N 1.708 121.556 119.914 -0.109 0.000 2.735 196 V HA 0.554 5.453 4.120 1.298 0.000 0.310 196 V C -0.099 175.719 176.094 -0.460 0.000 1.061 196 V CA -0.724 61.416 62.300 -0.267 0.000 0.913 196 V CB 2.047 33.479 31.823 -0.651 0.000 1.005 196 V HN 1.011 nan 8.190 nan 0.000 0.428 197 T N 0.604 115.064 114.554 -0.156 0.000 2.888 197 T HA 0.670 5.799 4.350 1.298 0.000 0.284 197 T C -0.390 174.336 174.700 0.045 0.000 1.017 197 T CA -0.827 61.191 62.100 -0.137 0.000 1.022 197 T CB 1.853 70.566 68.868 -0.260 0.000 1.013 197 T HN 0.773 nan 8.240 nan 0.000 0.465 198 N N 0.714 119.495 118.700 0.134 0.000 2.671 198 N HA 0.402 5.921 4.740 1.298 0.000 0.303 198 N C 0.496 176.031 175.510 0.041 0.000 1.277 198 N CA -1.217 51.919 53.050 0.145 0.000 0.933 198 N CB 0.577 39.181 38.487 0.194 0.000 1.190 198 N HN 0.342 nan 8.380 nan 0.000 0.600 199 K N -0.183 120.242 120.400 0.043 0.000 2.486 199 K HA 0.092 5.190 4.320 1.298 0.000 0.194 199 K C 0.488 177.073 176.600 -0.025 0.000 1.033 199 K CA 0.492 56.784 56.287 0.007 0.000 1.004 199 K CB -0.087 32.418 32.500 0.009 0.000 0.798 199 K HN 0.581 nan 8.250 nan 0.000 0.495 200 K N 0.492 120.868 120.400 -0.040 0.000 2.459 200 K HA 0.052 5.151 4.320 1.298 0.000 0.193 200 K C 0.090 176.638 176.600 -0.086 0.000 1.030 200 K CA 0.096 56.337 56.287 -0.077 0.000 1.026 200 K CB 0.203 32.627 32.500 -0.127 0.000 0.809 200 K HN -0.002 nan 8.250 nan 0.000 0.504 201 K N 0.492 120.846 120.400 -0.076 0.000 3.379 201 K HA -0.193 4.906 4.320 1.298 0.000 0.300 201 K C -0.698 175.836 176.600 -0.110 0.000 1.302 201 K CA 0.567 56.792 56.287 -0.104 0.000 0.877 201 K CB -1.501 30.945 32.500 -0.090 0.000 1.343 201 K HN 0.333 nan 8.250 nan 0.000 0.488 202 Q N 0.449 120.194 119.800 -0.092 0.000 2.306 202 Q HA 0.455 5.574 4.340 1.298 0.000 0.241 202 Q C -0.054 175.995 176.000 0.082 0.000 0.948 202 Q CA -0.396 55.371 55.803 -0.060 0.000 0.886 202 Q CB 1.667 30.223 28.738 -0.304 0.000 1.227 202 Q HN 0.010 nan 8.270 nan 0.000 0.457 203 V N 2.905 122.910 119.914 0.152 0.000 2.628 203 V HA 0.659 5.558 4.120 1.298 0.000 0.306 203 V C -0.709 175.589 176.094 0.340 0.000 1.045 203 V CA -0.611 61.753 62.300 0.106 0.000 0.905 203 V CB 0.888 32.718 31.823 0.012 0.000 0.997 203 V HN 0.714 nan 8.190 nan 0.000 0.436 204 F N 0.805 120.855 119.950 0.167 0.000 2.711 204 F HA 0.843 6.144 4.527 1.290 0.000 0.313 204 F C -0.515 175.324 175.800 0.066 0.000 1.141 204 F CA -0.854 57.197 58.000 0.085 0.000 0.941 204 F CB 1.477 40.469 39.000 -0.013 0.000 1.349 204 F HN 0.261 nan 8.300 nan 0.000 0.464 205 S N 0.870 116.644 115.700 0.124 0.000 2.578 205 S HA 0.743 5.992 4.470 1.298 0.000 0.301 205 S C -0.968 173.652 174.600 0.032 0.000 1.091 205 S CA -0.917 57.356 58.200 0.122 0.000 1.032 205 S CB 1.863 65.225 63.200 0.271 0.000 1.064 205 S HN 0.584 nan 8.310 nan 0.000 0.508 206 K N 0.771 121.343 120.400 0.287 0.000 2.522 206 K HA 0.504 5.603 4.320 1.298 0.000 0.275 206 K C -1.451 175.550 176.600 0.667 0.000 1.006 206 K CA -0.811 55.740 56.287 0.441 0.000 0.890 206 K CB 1.362 34.133 32.500 0.452 0.000 1.475 206 K HN 0.359 nan 8.250 nan 0.000 0.441 207 I N 1.919 122.921 120.570 0.720 0.000 2.359 207 I HA 0.329 5.278 4.170 1.298 0.000 0.294 207 I C -0.607 175.834 176.117 0.540 0.000 0.987 207 I CA -0.279 61.356 61.300 0.558 0.000 1.225 207 I CB 0.678 38.944 38.000 0.443 0.000 1.366 207 I HN 0.519 nan 8.210 nan 0.000 0.466 208 F N 9.074 129.181 119.950 0.262 0.000 2.496 208 F HA 0.505 5.811 4.527 1.297 0.000 0.341 208 F C -1.056 175.001 175.800 0.430 0.000 1.134 208 F CA -0.661 57.366 58.000 0.046 0.000 0.968 208 F CB 0.950 39.837 39.000 -0.188 0.000 1.205 208 F HN 0.440 nan 8.300 nan 0.000 0.436 209 Y N 2.465 122.766 120.300 0.003 0.000 2.609 209 Y HA 0.759 6.088 4.550 1.298 0.000 0.342 209 Y C -1.431 174.177 175.900 -0.487 0.000 1.058 209 Y CA -1.661 56.400 58.100 -0.066 0.000 1.055 209 Y CB 1.512 39.932 38.460 -0.067 0.000 1.292 209 Y HN 0.355 nan 8.280 nan 0.000 0.476 210 S N 0.483 115.743 115.700 -0.732 0.000 2.557 210 S HA 0.384 5.633 4.470 1.298 0.000 0.291 210 S C -0.542 173.740 174.600 -0.530 0.000 1.116 210 S CA -0.641 56.916 58.200 -1.071 0.000 0.992 210 S CB 1.267 63.286 63.200 -1.968 0.000 1.028 210 S HN 0.848 nan 8.310 nan 0.000 0.484 211 E N 1.910 121.873 120.200 -0.395 0.000 2.474 211 E HA 0.071 5.200 4.350 1.298 0.000 0.195 211 E C -0.555 175.899 176.600 -0.244 0.000 1.039 211 E CA 0.192 56.456 56.400 -0.226 0.000 0.881 211 E CB 0.186 29.811 29.700 -0.125 0.000 0.970 211 E HN 0.739 nan 8.360 nan 0.000 0.486 212 D N 0.078 120.279 120.400 -0.332 0.000 2.945 212 D HA 0.035 5.454 4.640 1.298 0.000 0.366 212 D C -0.524 175.628 176.300 -0.248 0.000 1.352 212 D CA -0.432 53.422 54.000 -0.245 0.000 0.810 212 D CB 0.019 40.696 40.800 -0.206 0.000 1.170 212 D HN -0.189 nan 8.370 nan 0.000 0.461 213 E N 0.041 120.071 120.200 -0.284 0.000 2.476 213 E HA -0.195 4.934 4.350 1.298 0.000 0.251 213 E C 1.117 177.569 176.600 -0.247 0.000 1.130 213 E CA 0.991 57.247 56.400 -0.240 0.000 0.736 213 E CB -2.088 27.578 29.700 -0.058 0.000 1.298 213 E HN 0.928 nan 8.360 nan 0.000 0.400 214 G N -0.444 108.061 108.800 -0.493 0.000 2.157 214 G HA2 -0.378 4.361 3.960 1.298 0.000 0.248 214 G HA3 -0.378 4.361 3.960 1.298 0.000 0.248 214 G C 0.974 175.821 174.900 -0.089 0.000 0.979 214 G CA 0.670 45.569 45.100 -0.335 0.000 0.650 214 G HN 0.253 nan 8.290 nan 0.000 0.529 215 K N 0.202 120.478 120.400 -0.206 0.000 2.098 215 K HA 0.103 5.202 4.320 1.298 0.000 0.203 215 K C 1.540 178.089 176.600 -0.084 0.000 1.051 215 K CA 1.741 58.011 56.287 -0.028 0.000 0.957 215 K CB -0.282 32.207 32.500 -0.018 0.000 0.738 215 K HN 0.829 nan 8.250 nan 0.000 0.447 216 T N -2.215 112.061 114.554 -0.463 0.000 2.908 216 T HA 0.594 5.723 4.350 1.298 0.000 0.290 216 T C -1.098 172.871 174.700 -1.218 0.000 1.034 216 T CA -0.897 60.704 62.100 -0.831 0.000 1.010 216 T CB 1.540 70.133 68.868 -0.458 0.000 1.068 216 T HN 0.102 nan 8.240 nan 0.000 0.481 217 W N 0.356 120.795 121.300 -1.434 0.000 3.033 217 W HA 0.704 6.142 4.660 1.296 0.000 0.336 217 W C -0.333 175.730 176.519 -0.760 0.000 1.173 217 W CA -0.828 55.859 57.345 -1.096 0.000 1.185 217 W CB 2.276 30.985 29.460 -1.252 0.000 1.425 217 W HN 0.672 nan 8.180 nan 0.000 0.536 218 K N 1.221 121.268 120.400 -0.588 0.000 2.443 218 K HA 0.659 5.758 4.320 1.298 0.000 0.251 218 K C -1.593 174.877 176.600 -0.216 0.000 0.972 218 K CA -1.048 55.016 56.287 -0.371 0.000 0.833 218 K CB 2.259 34.366 32.500 -0.656 0.000 1.317 218 K HN 0.208 nan 8.250 nan 0.000 0.441 219 F N 0.447 120.489 119.950 0.154 0.000 2.443 219 F HA 0.358 5.675 4.527 1.317 0.000 0.335 219 F C 1.095 177.099 175.800 0.340 0.000 1.104 219 F CA -0.321 57.865 58.000 0.311 0.000 1.013 219 F CB 1.725 40.881 39.000 0.260 0.000 1.136 219 F HN 0.606 nan 8.300 nan 0.000 0.470 220 G N 2.507 111.683 108.800 0.626 0.000 2.614 220 G HA2 0.098 4.837 3.960 1.298 0.000 0.239 220 G HA3 0.098 4.837 3.960 1.298 0.000 0.239 220 G C 0.603 175.724 174.900 0.367 0.000 1.240 220 G CA -0.434 44.964 45.100 0.497 0.000 0.842 220 G HN 0.746 nan 8.290 nan 0.000 0.584 221 K N 0.762 121.317 120.400 0.258 0.000 2.243 221 K HA 0.035 5.133 4.320 1.298 0.000 0.201 221 K C 1.676 178.305 176.600 0.048 0.000 1.051 221 K CA 0.555 56.926 56.287 0.140 0.000 0.970 221 K CB 0.196 32.761 32.500 0.109 0.000 0.755 221 K HN 0.486 nan 8.250 nan 0.000 0.465 222 G N 1.694 110.540 108.800 0.075 0.000 2.557 222 G HA2 0.379 5.118 3.960 1.298 0.000 0.292 222 G HA3 0.379 5.118 3.960 1.298 0.000 0.292 222 G C -0.449 174.047 174.900 -0.673 0.000 1.237 222 G CA -0.518 44.472 45.100 -0.183 0.000 0.978 222 G HN 0.264 nan 8.290 nan 0.000 0.498 223 R N -2.074 117.710 120.500 -1.194 0.000 2.716 223 R HA 0.593 5.712 4.340 1.298 0.000 0.271 223 R C -0.212 175.224 176.300 -1.440 0.000 1.028 223 R CA -0.534 54.723 56.100 -1.405 0.000 0.883 223 R CB 0.754 30.619 30.300 -0.725 0.000 1.250 223 R HN 0.722 nan 8.270 nan 0.000 0.465 224 S N 0.803 115.728 115.700 -1.292 0.000 2.641 224 S HA 0.627 5.876 4.470 1.298 0.000 0.261 224 S C 0.656 174.969 174.600 -0.478 0.000 1.257 224 S CA -0.379 57.303 58.200 -0.863 0.000 0.983 224 S CB 0.815 63.745 63.200 -0.450 0.000 0.990 224 S HN 0.864 nan 8.310 nan 0.000 0.572 225 A N 0.089 122.812 122.820 -0.162 0.000 2.386 225 A HA 0.488 5.587 4.320 1.298 0.000 0.246 225 A C -0.031 177.501 177.584 -0.087 0.000 1.089 225 A CA -0.558 51.403 52.037 -0.127 0.000 0.790 225 A CB -0.614 18.452 19.000 0.111 0.000 1.042 225 A HN 0.672 nan 8.150 nan 0.000 0.497 226 F N 0.013 120.003 119.950 0.065 0.000 2.506 226 F HA 0.416 5.717 4.527 1.291 0.000 0.351 226 F C 1.694 177.570 175.800 0.126 0.000 1.136 226 F CA 1.415 59.481 58.000 0.109 0.000 1.298 226 F CB 0.729 39.767 39.000 0.064 0.000 1.145 226 F HN 0.896 nan 8.300 nan 0.000 0.593 227 G N 0.495 109.494 108.800 0.332 0.000 2.194 227 G HA2 -0.259 4.479 3.960 1.298 0.000 0.236 227 G HA3 -0.259 4.479 3.960 1.298 0.000 0.236 227 G C -0.441 174.590 174.900 0.220 0.000 0.987 227 G CA -0.367 44.875 45.100 0.237 0.000 0.635 227 G HN 0.727 nan 8.290 nan 0.000 0.520 228 C N 2.750 122.189 119.300 0.233 0.000 2.265 228 C HA 0.796 6.034 4.460 1.298 0.000 0.332 228 C C 1.023 176.148 174.990 0.224 0.000 1.248 228 C CA 0.065 59.222 59.018 0.232 0.000 1.727 228 C CB 0.060 27.956 27.740 0.261 0.000 2.348 228 C HN 0.906 nan 8.230 nan 0.000 0.519 229 S N 1.332 117.165 115.700 0.221 0.000 2.751 229 S HA 0.579 5.828 4.470 1.298 0.000 0.310 229 S C -0.352 174.376 174.600 0.213 0.000 1.128 229 S CA -0.538 57.800 58.200 0.230 0.000 0.931 229 S CB 0.473 63.825 63.200 0.253 0.000 1.177 229 S HN 0.743 nan 8.310 nan 0.000 0.530 230 E N 1.585 121.904 120.200 0.198 0.000 2.106 230 E HA -0.130 4.998 4.350 1.298 0.000 0.175 230 E C -2.200 174.495 176.600 0.159 0.000 1.448 230 E CA 0.341 56.825 56.400 0.140 0.000 0.672 230 E CB -1.119 28.637 29.700 0.094 0.000 1.057 230 E HN 0.503 nan 8.360 nan 0.000 0.321 231 P HA 0.121 nan 4.420 nan 0.000 0.275 231 P C -0.496 176.939 177.300 0.224 0.000 1.228 231 P CA -0.103 63.137 63.100 0.233 0.000 0.786 231 P CB 1.615 33.491 31.700 0.294 0.000 0.927 232 V N 2.048 122.107 119.914 0.241 0.000 2.604 232 V HA 0.780 5.679 4.120 1.298 0.000 0.305 232 V C -0.813 175.501 176.094 0.366 0.000 1.043 232 V CA -0.702 61.768 62.300 0.283 0.000 0.888 232 V CB 1.533 33.530 31.823 0.289 0.000 0.995 232 V HN 0.872 nan 8.190 nan 0.000 0.429 233 A N 6.009 129.030 122.820 0.335 0.000 2.515 233 A HA 0.999 6.098 4.320 1.298 0.000 0.296 233 A C -1.357 176.342 177.584 0.192 0.000 1.094 233 A CA -0.576 51.643 52.037 0.304 0.000 0.718 233 A CB 1.843 20.964 19.000 0.203 0.000 1.307 233 A HN 1.624 nan 8.150 nan 0.000 0.408 234 L N -1.893 119.392 121.223 0.104 0.000 2.397 234 L HA 0.873 5.992 4.340 1.298 0.000 0.251 234 L C -0.513 176.386 176.870 0.047 0.000 1.064 234 L CA -0.663 54.179 54.840 0.004 0.000 0.859 234 L CB 1.428 43.366 42.059 -0.201 0.000 1.468 234 L HN 0.704 nan 8.230 nan 0.000 0.411 235 E N 0.437 120.673 120.200 0.059 0.000 2.158 235 E HA 0.349 5.478 4.350 1.298 0.000 0.271 235 E C -2.072 174.630 176.600 0.170 0.000 0.911 235 E CA -0.668 55.780 56.400 0.081 0.000 0.767 235 E CB 1.459 31.173 29.700 0.024 0.000 1.120 235 E HN 0.654 nan 8.360 nan 0.000 0.405 236 W N 5.443 126.721 121.300 -0.036 0.000 2.647 236 W HA 0.204 5.643 4.660 1.297 0.000 0.328 236 W C -0.846 175.661 176.519 -0.020 0.000 1.018 236 W CA -0.543 56.787 57.345 -0.024 0.000 1.245 236 W CB 1.040 30.493 29.460 -0.012 0.000 1.356 236 W HN 0.773 nan 8.180 nan 0.000 0.443 237 E N 3.439 123.375 120.200 -0.440 0.000 2.199 237 E HA -0.241 4.888 4.350 1.298 0.000 0.208 237 E C 1.061 177.596 176.600 -0.108 0.000 1.310 237 E CA 1.167 57.383 56.400 -0.307 0.000 0.709 237 E CB -1.233 28.269 29.700 -0.329 0.000 1.127 237 E HN 0.976 nan 8.360 nan 0.000 0.354 238 G N -0.270 108.480 108.800 -0.083 0.000 2.199 238 G HA2 -0.353 4.386 3.960 1.298 0.000 0.254 238 G HA3 -0.353 4.386 3.960 1.298 0.000 0.254 238 G C 0.175 175.061 174.900 -0.023 0.000 0.982 238 G CA 0.787 45.857 45.100 -0.050 0.000 0.632 238 G HN 0.304 nan 8.290 nan 0.000 0.529 239 K N -0.149 120.261 120.400 0.016 0.000 2.267 239 K HA 0.723 5.822 4.320 1.298 0.000 0.246 239 K C 0.041 176.659 176.600 0.030 0.000 0.954 239 K CA -0.976 55.322 56.287 0.018 0.000 0.824 239 K CB 2.042 34.570 32.500 0.045 0.000 1.167 239 K HN 0.107 nan 8.250 nan 0.000 0.431 240 L N 3.023 124.232 121.223 -0.023 0.000 2.349 240 L HA 0.375 5.494 4.340 1.298 0.000 0.275 240 L C -0.178 176.687 176.870 -0.008 0.000 1.115 240 L CA -0.382 54.443 54.840 -0.026 0.000 0.820 240 L CB 0.373 42.372 42.059 -0.100 0.000 1.135 240 L HN 0.407 nan 8.230 nan 0.000 0.445 241 I N 4.484 125.099 120.570 0.075 0.000 2.382 241 I HA 0.324 5.273 4.170 1.298 0.000 0.286 241 I C -0.706 175.535 176.117 0.206 0.000 1.002 241 I CA -0.430 60.955 61.300 0.142 0.000 1.135 241 I CB 1.735 39.876 38.000 0.234 0.000 1.288 241 I HN 0.396 nan 8.210 nan 0.000 0.448 242 I N 6.391 127.030 120.570 0.115 0.000 2.355 242 I HA 0.301 5.250 4.170 1.298 0.000 0.288 242 I C 0.002 176.241 176.117 0.203 0.000 0.999 242 I CA -0.241 61.149 61.300 0.150 0.000 1.163 242 I CB 1.055 39.042 38.000 -0.021 0.000 1.316 242 I HN 0.442 nan 8.210 nan 0.000 0.454 243 N N 5.037 123.829 118.700 0.153 0.000 2.444 243 N HA 0.385 5.904 4.740 1.298 0.000 0.262 243 N C -0.718 174.856 175.510 0.107 0.000 0.974 243 N CA -0.223 52.812 53.050 -0.026 0.000 0.933 243 N CB 1.323 39.513 38.487 -0.495 0.000 1.137 243 N HN 0.721 nan 8.380 nan 0.000 0.498 244 T N 0.302 114.952 114.554 0.161 0.000 2.940 244 T HA 0.472 5.601 4.350 1.298 0.000 0.288 244 T C 0.211 175.021 174.700 0.183 0.000 1.033 244 T CA -0.944 61.285 62.100 0.215 0.000 1.033 244 T CB 1.839 70.888 68.868 0.303 0.000 1.079 244 T HN 0.452 nan 8.240 nan 0.000 0.496 245 R N 1.118 121.735 120.500 0.195 0.000 2.308 245 R HA 0.579 5.697 4.340 1.298 0.000 0.305 245 R C -1.441 174.963 176.300 0.172 0.000 1.053 245 R CA -0.572 55.640 56.100 0.187 0.000 0.957 245 R CB 0.576 30.987 30.300 0.185 0.000 1.022 245 R HN 0.586 nan 8.270 nan 0.000 0.461 246 V N 4.682 124.681 119.914 0.142 0.000 2.419 246 V HA 0.131 5.030 4.120 1.298 0.000 0.287 246 V C -0.772 175.365 176.094 0.071 0.000 1.017 246 V CA -1.056 61.320 62.300 0.126 0.000 0.844 246 V CB 1.407 33.305 31.823 0.125 0.000 1.011 246 V HN 0.816 nan 8.190 nan 0.000 0.429 247 D N 3.392 123.814 120.400 0.037 0.000 2.488 247 D HA 0.142 5.561 4.640 1.298 0.000 0.238 247 D C 0.648 176.874 176.300 -0.124 0.000 1.138 247 D CA 0.766 54.652 54.000 -0.191 0.000 0.873 247 D CB 0.234 40.898 40.800 -0.227 0.000 1.183 247 D HN 0.677 nan 8.370 nan 0.000 0.458 248 Y N -0.652 119.660 120.300 0.021 0.000 4.538 248 Y HA -0.346 4.982 4.550 1.297 0.000 0.225 248 Y C 0.953 176.866 175.900 0.022 0.000 1.074 248 Y CA 0.738 58.842 58.100 0.007 0.000 1.942 248 Y CB -0.938 37.524 38.460 0.004 0.000 1.618 248 Y HN 0.306 nan 8.280 nan 0.000 0.642 249 R N -0.426 120.142 120.500 0.113 0.000 2.810 249 R HA 0.575 5.694 4.340 1.298 0.000 0.266 249 R C -0.258 176.067 176.300 0.042 0.000 1.061 249 R CA -1.303 54.846 56.100 0.083 0.000 0.943 249 R CB 1.029 31.385 30.300 0.094 0.000 1.237 249 R HN 0.086 nan 8.270 nan 0.000 0.459 250 R N 1.282 121.788 120.500 0.010 0.000 2.441 250 R HA 0.297 5.415 4.340 1.298 0.000 0.284 250 R C 0.079 176.366 176.300 -0.021 0.000 1.070 250 R CA -0.506 55.576 56.100 -0.030 0.000 1.047 250 R CB 0.707 30.952 30.300 -0.091 0.000 1.016 250 R HN 0.228 nan 8.270 nan 0.000 0.477 251 R N 2.338 122.827 120.500 -0.018 0.000 2.538 251 R HA 0.020 5.139 4.340 1.298 0.000 0.282 251 R C -0.167 176.109 176.300 -0.039 0.000 1.009 251 R CA 0.290 56.396 56.100 0.010 0.000 1.063 251 R CB 0.187 30.507 30.300 0.032 0.000 0.945 251 R HN 0.331 nan 8.270 nan 0.000 0.414 252 L N 3.249 124.477 121.223 0.009 0.000 2.309 252 L HA 0.479 5.598 4.340 1.298 0.000 0.282 252 L C -0.346 176.477 176.870 -0.078 0.000 1.036 252 L CA -0.917 53.880 54.840 -0.072 0.000 0.806 252 L CB 1.738 43.806 42.059 0.014 0.000 1.220 252 L HN 0.297 nan 8.230 nan 0.000 0.429 253 V N 2.562 122.316 119.914 -0.267 0.000 2.656 253 V HA 0.502 5.401 4.120 1.298 0.000 0.307 253 V C -1.057 174.839 176.094 -0.331 0.000 1.051 253 V CA -0.700 61.497 62.300 -0.172 0.000 0.893 253 V CB 1.877 33.609 31.823 -0.151 0.000 0.999 253 V HN 0.447 nan 8.190 nan 0.000 0.426 254 Y N 1.509 121.823 120.300 0.024 0.000 2.602 254 Y HA 0.645 5.976 4.550 1.302 0.000 0.342 254 Y C 0.188 176.032 175.900 -0.093 0.000 1.029 254 Y CA -1.054 57.048 58.100 0.003 0.000 1.080 254 Y CB 1.918 40.432 38.460 0.090 0.000 1.284 254 Y HN 0.741 nan 8.280 nan 0.000 0.485 255 E N 0.028 120.259 120.200 0.052 0.000 2.238 255 E HA 0.686 5.815 4.350 1.298 0.000 0.267 255 E C -1.363 175.171 176.600 -0.109 0.000 0.887 255 E CA -1.042 55.340 56.400 -0.029 0.000 0.769 255 E CB 2.288 31.996 29.700 0.013 0.000 1.187 255 E HN 0.358 nan 8.360 nan 0.000 0.416 256 S N 1.875 117.471 115.700 -0.173 0.000 2.736 256 S HA 0.242 5.491 4.470 1.298 0.000 0.285 256 S C -0.244 174.295 174.600 -0.102 0.000 1.163 256 S CA -0.653 57.438 58.200 -0.181 0.000 1.025 256 S CB 1.458 64.418 63.200 -0.400 0.000 1.030 256 S HN 0.474 nan 8.310 nan 0.000 0.486 257 S N 2.602 118.273 115.700 -0.049 0.000 2.558 257 S HA 0.059 5.308 4.470 1.298 0.000 0.217 257 S C 0.174 174.747 174.600 -0.045 0.000 0.975 257 S CA 0.322 58.499 58.200 -0.037 0.000 0.912 257 S CB -0.162 63.029 63.200 -0.015 0.000 0.776 257 S HN 0.883 nan 8.310 nan 0.000 0.526 258 D N -0.054 120.319 120.400 -0.045 0.000 2.945 258 D HA 0.235 5.654 4.640 1.298 0.000 0.366 258 D C 0.187 176.439 176.300 -0.081 0.000 1.352 258 D CA -0.470 53.503 54.000 -0.045 0.000 0.810 258 D CB -0.273 40.529 40.800 0.003 0.000 1.170 258 D HN -0.168 nan 8.370 nan 0.000 0.461 259 M N 1.002 120.506 119.600 -0.159 0.000 2.302 259 M HA -0.161 5.098 4.480 1.298 0.000 0.200 259 M C 1.192 177.427 176.300 -0.110 0.000 0.366 259 M CA 1.114 56.241 55.300 -0.289 0.000 0.440 259 M CB -1.938 30.261 32.600 -0.668 0.000 1.475 259 M HN 0.873 nan 8.290 nan 0.000 0.905 260 G N -0.722 108.080 108.800 0.004 0.000 2.179 260 G HA2 -0.349 4.390 3.960 1.298 0.000 0.260 260 G HA3 -0.349 4.390 3.960 1.298 0.000 0.260 260 G C 0.748 175.906 174.900 0.429 0.000 0.977 260 G CA 0.601 45.865 45.100 0.274 0.000 0.641 260 G HN 0.532 nan 8.290 nan 0.000 0.533 261 N N 0.190 119.036 118.700 0.244 0.000 2.331 261 N HA 0.049 5.567 4.740 1.298 0.000 0.180 261 N C 0.562 176.219 175.510 0.244 0.000 1.019 261 N CA 1.616 54.801 53.050 0.224 0.000 0.881 261 N CB 0.085 38.658 38.487 0.144 0.000 0.972 261 N HN 0.490 nan 8.380 nan 0.000 0.435 262 T N 0.411 115.129 114.554 0.273 0.000 2.937 262 T HA 0.299 5.428 4.350 1.298 0.000 0.297 262 T C -1.265 173.643 174.700 0.347 0.000 0.991 262 T CA -0.551 61.706 62.100 0.261 0.000 0.990 262 T CB 1.175 70.126 68.868 0.139 0.000 0.991 262 T HN 0.011 nan 8.240 nan 0.000 0.440 263 W N 3.039 124.362 121.300 0.039 0.000 2.529 263 W HA 0.741 6.186 4.660 1.307 0.000 0.321 263 W C -0.815 175.781 176.519 0.129 0.000 1.047 263 W CA -1.077 56.310 57.345 0.070 0.000 1.216 263 W CB 1.109 30.554 29.460 -0.025 0.000 1.357 263 W HN 0.343 nan 8.180 nan 0.000 0.489 264 L N 3.015 124.437 121.223 0.332 0.000 2.376 264 L HA 0.374 5.493 4.340 1.298 0.000 0.275 264 L C 0.146 177.153 176.870 0.227 0.000 0.987 264 L CA -0.983 54.004 54.840 0.244 0.000 0.828 264 L CB 1.424 43.555 42.059 0.119 0.000 1.249 264 L HN 0.459 nan 8.230 nan 0.000 0.409 265 E N 3.368 123.658 120.200 0.150 0.000 2.465 265 E HA 0.190 5.319 4.350 1.298 0.000 0.260 265 E C -0.114 176.389 176.600 -0.161 0.000 0.980 265 E CA 0.113 56.400 56.400 -0.189 0.000 0.927 265 E CB 0.971 30.522 29.700 -0.249 0.000 0.934 265 E HN 0.771 nan 8.360 nan 0.000 0.459 266 A N 5.133 127.830 122.820 -0.205 0.000 3.074 266 A HA 0.087 5.186 4.320 1.298 0.000 0.251 266 A C 1.252 178.735 177.584 -0.169 0.000 1.695 266 A CA -0.000 51.951 52.037 -0.142 0.000 1.343 266 A CB -0.858 18.076 19.000 -0.110 0.000 1.078 266 A HN 0.605 nan 8.150 nan 0.000 0.644 267 V N -1.722 118.057 119.914 -0.224 0.000 2.720 267 V HA -0.081 4.818 4.120 1.298 0.000 0.256 267 V C 1.823 177.846 176.094 -0.118 0.000 1.082 267 V CA 2.107 64.216 62.300 -0.319 0.000 1.101 267 V CB -1.039 30.257 31.823 -0.878 0.000 0.693 267 V HN 0.513 nan 8.190 nan 0.000 0.479 268 G N 0.033 108.792 108.800 -0.068 0.000 2.813 268 G HA2 0.162 4.901 3.960 1.298 0.000 0.209 268 G HA3 0.162 4.901 3.960 1.298 0.000 0.209 268 G C 1.172 176.074 174.900 0.003 0.000 1.150 268 G CA 1.252 46.369 45.100 0.029 0.000 0.785 268 G HN 0.716 nan 8.290 nan 0.000 0.535 269 T N -2.711 111.827 114.554 -0.027 0.000 3.464 269 T HA 0.210 5.339 4.350 1.298 0.000 0.222 269 T C 1.785 176.415 174.700 -0.116 0.000 0.982 269 T CA -0.068 61.983 62.100 -0.081 0.000 1.132 269 T CB 0.028 68.825 68.868 -0.119 0.000 1.226 269 T HN -0.009 nan 8.240 nan 0.000 0.346 270 L N 0.989 122.106 121.223 -0.177 0.000 2.672 270 L HA 0.446 5.565 4.340 1.298 0.000 0.236 270 L C 1.142 177.805 176.870 -0.346 0.000 1.092 270 L CA -0.208 54.444 54.840 -0.314 0.000 0.887 270 L CB 0.467 42.391 42.059 -0.225 0.000 1.168 270 L HN 0.268 nan 8.230 nan 0.000 0.502 271 S N 0.768 116.316 115.700 -0.255 0.000 2.533 271 S HA 0.186 5.435 4.470 1.298 0.000 0.282 271 S C 0.898 175.289 174.600 -0.349 0.000 1.304 271 S CA 0.076 58.107 58.200 -0.281 0.000 1.063 271 S CB 0.069 63.099 63.200 -0.284 0.000 0.881 271 S HN 0.423 nan 8.310 nan 0.000 0.493 272 R N 1.489 121.767 120.500 -0.370 0.000 3.892 272 R HA -0.155 4.964 4.340 1.298 0.000 0.441 272 R C 0.889 176.896 176.300 -0.488 0.000 1.052 272 R CA 0.853 56.668 56.100 -0.475 0.000 1.190 272 R CB -2.596 27.218 30.300 -0.809 0.000 1.808 272 R HN 0.482 nan 8.270 nan 0.000 0.538 273 V N -0.219 119.386 119.914 -0.515 0.000 2.283 273 V HA -0.120 4.779 4.120 1.298 0.000 0.243 273 V C 1.231 176.970 176.094 -0.592 0.000 1.039 273 V CA 1.630 63.536 62.300 -0.656 0.000 1.016 273 V CB -0.136 31.006 31.823 -1.136 0.000 0.650 273 V HN 0.244 nan 8.190 nan 0.000 0.449 274 W N 0.764 121.835 121.300 -0.382 0.000 2.331 274 W HA 0.602 6.041 4.660 1.297 0.000 0.306 274 W C 0.425 176.780 176.519 -0.274 0.000 1.162 274 W CA -0.498 56.628 57.345 -0.366 0.000 1.232 274 W CB 0.556 29.758 29.460 -0.429 0.000 1.235 274 W HN 0.166 nan 8.180 nan 0.000 0.479 275 G N 4.051 112.855 108.800 0.007 0.000 2.367 275 G HA2 0.370 5.109 3.960 1.298 0.000 0.314 275 G HA3 0.370 5.109 3.960 1.298 0.000 0.314 275 G C -1.561 173.335 174.900 -0.007 0.000 1.130 275 G CA -1.157 43.938 45.100 -0.008 0.000 0.864 275 G HN 0.170 nan 8.290 nan 0.000 0.486 276 P HA 0.032 nan 4.420 nan 0.000 0.236 276 P C 0.320 177.716 177.300 0.159 0.000 1.177 276 P CA 0.489 63.660 63.100 0.118 0.000 0.773 276 P CB 0.416 32.170 31.700 0.091 0.000 0.878 277 S N -3.371 112.402 115.700 0.121 0.000 2.587 277 S HA 0.428 5.677 4.470 1.298 0.000 0.269 277 S C -2.675 171.996 174.600 0.118 0.000 1.154 277 S CA -1.333 56.951 58.200 0.140 0.000 0.824 277 S CB 1.370 64.624 63.200 0.090 0.000 1.118 277 S HN -0.345 nan 8.310 nan 0.000 0.462 278 P HA -0.125 nan 4.420 nan 0.000 0.218 278 P C 0.492 177.798 177.300 0.010 0.000 1.152 278 P CA 1.624 64.740 63.100 0.026 0.000 0.857 278 P CB -0.019 31.621 31.700 -0.101 0.000 0.787 279 K N -1.886 118.523 120.400 0.014 0.000 2.399 279 K HA 0.246 5.345 4.320 1.298 0.000 0.204 279 K C 0.215 176.831 176.600 0.026 0.000 1.023 279 K CA 0.009 56.302 56.287 0.011 0.000 1.127 279 K CB 0.130 32.631 32.500 0.002 0.000 0.856 279 K HN -0.146 nan 8.250 nan 0.000 0.514 280 S N 2.774 118.497 115.700 0.039 0.000 3.549 280 S HA -0.134 5.115 4.470 1.298 0.000 0.366 280 S C 0.005 174.645 174.600 0.068 0.000 1.012 280 S CA 1.205 59.432 58.200 0.045 0.000 1.141 280 S CB -1.256 61.961 63.200 0.027 0.000 0.910 280 S HN 0.697 nan 8.310 nan 0.000 0.471 281 N N -0.663 118.087 118.700 0.084 0.000 2.466 281 N HA 0.164 5.683 4.740 1.298 0.000 0.272 281 N C -0.480 175.167 175.510 0.229 0.000 1.455 281 N CA -0.510 52.628 53.050 0.146 0.000 0.875 281 N CB 0.441 38.974 38.487 0.077 0.000 1.372 281 N HN 0.271 nan 8.380 nan 0.000 0.492 282 Q N 0.036 119.905 119.800 0.115 0.000 2.496 282 Q HA 0.587 5.706 4.340 1.298 0.000 0.286 282 Q C -2.840 172.919 176.000 -0.402 0.000 1.103 282 Q CA -1.732 54.046 55.803 -0.041 0.000 0.813 282 Q CB 1.615 30.309 28.738 -0.074 0.000 1.444 282 Q HN 0.038 nan 8.270 nan 0.000 0.443 283 P HA 0.002 nan 4.420 nan 0.000 0.266 283 P C 0.023 177.139 177.300 -0.306 0.000 1.193 283 P CA 0.437 63.089 63.100 -0.747 0.000 0.770 283 P CB 0.391 31.448 31.700 -1.072 0.000 0.836 284 G N 0.868 109.586 108.800 -0.136 0.000 2.504 284 G HA2 0.464 5.203 3.960 1.298 0.000 0.257 284 G HA3 0.464 5.203 3.960 1.298 0.000 0.257 284 G C -0.506 174.477 174.900 0.138 0.000 1.451 284 G CA -0.144 45.013 45.100 0.095 0.000 1.059 284 G HN 0.576 nan 8.290 nan 0.000 0.550 285 S N -2.349 113.462 115.700 0.186 0.000 2.588 285 S HA 0.349 5.598 4.470 1.298 0.000 0.269 285 S C -0.970 173.686 174.600 0.094 0.000 1.157 285 S CA -0.555 57.740 58.200 0.159 0.000 0.824 285 S CB 1.705 64.776 63.200 -0.216 0.000 1.126 285 S HN 0.710 nan 8.310 nan 0.000 0.464 286 Q N 1.600 121.387 119.800 -0.021 0.000 2.392 286 Q HA 0.432 5.551 4.340 1.298 0.000 0.262 286 Q C -1.064 174.895 176.000 -0.068 0.000 1.003 286 Q CA 0.560 56.258 55.803 -0.174 0.000 0.888 286 Q CB 0.870 29.239 28.738 -0.616 0.000 1.260 286 Q HN 0.647 nan 8.270 nan 0.000 0.435 287 S N 1.608 117.292 115.700 -0.027 0.000 2.549 287 S HA 0.296 5.545 4.470 1.298 0.000 0.280 287 S C -1.140 173.467 174.600 0.012 0.000 1.109 287 S CA -0.618 57.529 58.200 -0.087 0.000 0.905 287 S CB 1.856 65.008 63.200 -0.080 0.000 1.081 287 S HN 0.615 nan 8.310 nan 0.000 0.477 288 S N 1.826 117.510 115.700 -0.025 0.000 2.513 288 S HA 0.708 5.957 4.470 1.298 0.000 0.276 288 S C -1.349 173.401 174.600 0.249 0.000 1.254 288 S CA -0.292 57.972 58.200 0.106 0.000 1.053 288 S CB -0.024 63.224 63.200 0.078 0.000 0.958 288 S HN 0.512 nan 8.310 nan 0.000 0.491 289 F N 4.751 124.786 119.950 0.142 0.000 2.941 289 F HA 0.451 5.757 4.527 1.298 0.000 0.359 289 F C -0.430 175.474 175.800 0.175 0.000 1.231 289 F CA -0.392 57.736 58.000 0.213 0.000 1.089 289 F CB 1.318 40.477 39.000 0.265 0.000 1.407 289 F HN 0.642 nan 8.300 nan 0.000 0.538 290 T N 2.049 116.600 114.554 -0.006 0.000 2.906 290 T HA 0.907 6.036 4.350 1.298 0.000 0.295 290 T C -0.822 173.840 174.700 -0.065 0.000 1.061 290 T CA -0.863 61.218 62.100 -0.032 0.000 1.000 290 T CB 1.846 70.769 68.868 0.092 0.000 1.103 290 T HN 0.832 nan 8.240 nan 0.000 0.486 291 A N 1.887 124.706 122.820 -0.001 0.000 2.288 291 A HA 0.846 5.945 4.320 1.298 0.000 0.320 291 A C 0.158 177.826 177.584 0.140 0.000 1.217 291 A CA -0.664 51.442 52.037 0.115 0.000 0.840 291 A CB 0.418 19.540 19.000 0.202 0.000 1.179 291 A HN 1.748 nan 8.150 nan 0.000 0.504 292 V N -0.547 119.461 119.914 0.157 0.000 3.167 292 V HA 0.869 5.768 4.120 1.298 0.000 0.310 292 V C -0.353 175.823 176.094 0.136 0.000 1.207 292 V CA -0.684 61.709 62.300 0.153 0.000 1.059 292 V CB 1.602 33.501 31.823 0.126 0.000 1.079 292 V HN 0.665 nan 8.190 nan 0.000 0.446 293 T N 2.677 117.326 114.554 0.159 0.000 2.791 293 T HA 0.715 5.844 4.350 1.298 0.000 0.288 293 T C -0.520 174.264 174.700 0.140 0.000 0.999 293 T CA 0.054 62.234 62.100 0.133 0.000 0.952 293 T CB 0.511 69.455 68.868 0.126 0.000 0.938 293 T HN 0.613 nan 8.240 nan 0.000 0.444 294 I N 2.730 123.323 120.570 0.038 0.000 2.436 294 I HA 0.300 5.249 4.170 1.298 0.000 0.289 294 I C 0.213 176.358 176.117 0.047 0.000 1.010 294 I CA -0.743 60.553 61.300 -0.007 0.000 1.098 294 I CB 1.540 39.413 38.000 -0.211 0.000 1.266 294 I HN 0.576 nan 8.210 nan 0.000 0.434 295 E N 4.710 124.961 120.200 0.085 0.000 2.328 295 E HA -0.272 4.857 4.350 1.298 0.000 0.233 295 E C 1.049 177.685 176.600 0.060 0.000 1.219 295 E CA 1.026 57.463 56.400 0.062 0.000 0.717 295 E CB -1.337 28.382 29.700 0.032 0.000 1.210 295 E HN 1.221 nan 8.360 nan 0.000 0.381 296 G N -0.788 108.056 108.800 0.072 0.000 2.179 296 G HA2 -0.354 4.385 3.960 1.298 0.000 0.260 296 G HA3 -0.354 4.385 3.960 1.298 0.000 0.260 296 G C 0.302 175.243 174.900 0.068 0.000 0.977 296 G CA 0.704 45.842 45.100 0.063 0.000 0.641 296 G HN 0.297 nan 8.290 nan 0.000 0.533 297 M N 0.935 120.584 119.600 0.082 0.000 2.205 297 M HA 0.491 5.750 4.480 1.298 0.000 0.344 297 M C 0.403 176.781 176.300 0.131 0.000 1.085 297 M CA -0.787 54.580 55.300 0.112 0.000 1.001 297 M CB 1.499 34.183 32.600 0.140 0.000 1.626 297 M HN -0.083 nan 8.290 nan 0.000 0.442 298 R N 2.541 123.123 120.500 0.138 0.000 2.389 298 R HA 0.555 5.673 4.340 1.298 0.000 0.295 298 R C -0.557 175.983 176.300 0.400 0.000 1.075 298 R CA -0.109 56.096 56.100 0.174 0.000 1.005 298 R CB 0.684 30.980 30.300 -0.006 0.000 0.987 298 R HN 0.715 nan 8.270 nan 0.000 0.452 299 V N -0.136 120.028 119.914 0.415 0.000 3.202 299 V HA 0.609 5.508 4.120 1.298 0.000 0.306 299 V C -0.497 175.766 176.094 0.281 0.000 1.283 299 V CA -1.265 61.276 62.300 0.402 0.000 1.065 299 V CB 2.555 34.542 31.823 0.274 0.000 1.079 299 V HN 0.583 nan 8.190 nan 0.000 0.448 300 M N 1.878 121.552 119.600 0.124 0.000 2.436 300 M HA 0.682 5.941 4.480 1.298 0.000 0.331 300 M C -1.279 175.133 176.300 0.186 0.000 1.135 300 M CA -0.485 54.853 55.300 0.064 0.000 0.987 300 M CB 2.093 34.632 32.600 -0.101 0.000 1.687 300 M HN 0.569 nan 8.290 nan 0.000 0.445 301 L N 2.493 123.830 121.223 0.191 0.000 2.341 301 L HA 0.650 5.769 4.340 1.298 0.000 0.278 301 L C -1.311 175.797 176.870 0.398 0.000 1.005 301 L CA -0.560 54.440 54.840 0.266 0.000 0.818 301 L CB 1.594 43.755 42.059 0.170 0.000 1.259 301 L HN 0.562 nan 8.230 nan 0.000 0.418 302 F N 2.213 122.312 119.950 0.248 0.000 2.547 302 F HA 0.635 5.941 4.527 1.298 0.000 0.316 302 F C -0.171 175.696 175.800 0.112 0.000 1.121 302 F CA -0.354 57.734 58.000 0.147 0.000 0.911 302 F CB 1.946 40.863 39.000 -0.137 0.000 1.179 302 F HN 0.484 nan 8.300 nan 0.000 0.443 303 T N 2.922 117.052 114.554 -0.706 0.000 2.912 303 T HA 0.563 5.692 4.350 1.298 0.000 0.288 303 T C -1.334 172.855 174.700 -0.853 0.000 1.030 303 T CA -0.584 61.178 62.100 -0.563 0.000 1.020 303 T CB 1.780 70.499 68.868 -0.247 0.000 1.056 303 T HN 0.834 nan 8.240 nan 0.000 0.480 304 H N 1.259 120.037 119.070 -0.488 0.000 3.121 304 H HA 0.343 5.678 4.556 1.298 0.000 0.337 304 H C -3.266 172.018 175.328 -0.073 0.000 1.198 304 H CA -1.281 54.596 56.048 -0.284 0.000 1.274 304 H CB 2.472 32.062 29.762 -0.286 0.000 1.954 304 H HN 0.476 nan 8.280 nan 0.000 0.531 305 P HA 0.106 nan 4.420 nan 0.000 0.272 305 P C 0.948 178.377 177.300 0.214 0.000 1.223 305 P CA -0.277 62.822 63.100 -0.002 0.000 0.784 305 P CB 1.532 33.169 31.700 -0.106 0.000 0.923 306 L N 0.720 122.005 121.223 0.103 0.000 2.179 306 L HA -0.015 5.104 4.340 1.298 0.000 0.208 306 L C 0.780 177.787 176.870 0.227 0.000 1.096 306 L CA 0.712 55.664 54.840 0.186 0.000 0.779 306 L CB -0.748 41.349 42.059 0.062 0.000 0.922 306 L HN 0.477 nan 8.230 nan 0.000 0.443 307 N N -0.525 118.236 118.700 0.102 0.000 2.746 307 N HA -0.241 5.278 4.740 1.298 0.000 0.250 307 N C 0.491 176.165 175.510 0.273 0.000 1.055 307 N CA 0.322 53.450 53.050 0.131 0.000 0.699 307 N CB -1.488 37.064 38.487 0.109 0.000 0.919 307 N HN 0.302 nan 8.380 nan 0.000 0.548 308 F N 0.069 120.036 119.950 0.029 0.000 2.171 308 F HA -0.176 5.129 4.527 1.298 0.000 0.300 308 F C 2.043 177.851 175.800 0.014 0.000 1.090 308 F CA 0.877 58.891 58.000 0.023 0.000 1.293 308 F CB 0.052 39.065 39.000 0.021 0.000 1.013 308 F HN 0.220 nan 8.300 nan 0.000 0.486 309 K N 0.338 120.860 120.400 0.204 0.000 2.155 309 K HA 0.133 5.232 4.320 1.298 0.000 0.203 309 K C 1.019 177.663 176.600 0.074 0.000 1.052 309 K CA 0.570 56.925 56.287 0.112 0.000 0.948 309 K CB -0.339 32.205 32.500 0.074 0.000 0.728 309 K HN 0.356 nan 8.250 nan 0.000 0.448 310 G N 0.833 109.669 108.800 0.060 0.000 2.710 310 G HA2 -0.240 4.499 3.960 1.298 0.000 0.668 310 G HA3 -0.240 4.499 3.960 1.298 0.000 0.668 310 G C -0.564 174.319 174.900 -0.029 0.000 1.320 310 G CA -0.345 44.762 45.100 0.011 0.000 0.860 310 G HN 0.294 nan 8.290 nan 0.000 0.538 311 R N -2.183 118.247 120.500 -0.116 0.000 3.794 311 R HA -0.223 4.896 4.340 1.298 0.000 0.485 311 R C 1.010 177.113 176.300 -0.327 0.000 0.241 311 R CA 2.090 58.044 56.100 -0.243 0.000 1.522 311 R CB -1.292 29.039 30.300 0.052 0.000 0.988 311 R HN 0.796 nan 8.270 nan 0.000 0.570 312 W N 1.297 122.613 121.300 0.027 0.000 3.330 312 W HA 0.193 5.632 4.660 1.297 0.000 0.348 312 W C 1.597 178.107 176.519 -0.015 0.000 1.205 312 W CA -0.060 57.286 57.345 0.002 0.000 1.841 312 W CB -0.186 29.279 29.460 0.008 0.000 1.084 312 W HN 0.361 nan 8.180 nan 0.000 0.665 313 L N 0.715 122.020 121.223 0.136 0.000 2.017 313 L HA -0.123 4.996 4.340 1.298 0.000 0.208 313 L C 1.184 178.061 176.870 0.013 0.000 1.073 313 L CA 1.391 56.272 54.840 0.067 0.000 0.745 313 L CB -0.608 41.482 42.059 0.051 0.000 0.894 313 L HN -0.061 nan 8.230 nan 0.000 0.432 314 R N 1.169 121.671 120.500 0.002 0.000 3.267 314 R HA -0.141 4.978 4.340 1.298 0.000 0.254 314 R C -0.387 175.878 176.300 -0.058 0.000 0.993 314 R CA 0.591 56.673 56.100 -0.030 0.000 0.670 314 R CB -1.936 28.330 30.300 -0.057 0.000 1.125 314 R HN 0.624 nan 8.270 nan 0.000 0.434 315 D N 0.866 121.233 120.400 -0.056 0.000 2.360 315 D HA 0.156 5.575 4.640 1.298 0.000 0.242 315 D C -0.040 176.163 176.300 -0.162 0.000 1.184 315 D CA -0.425 53.516 54.000 -0.098 0.000 0.930 315 D CB 0.563 41.308 40.800 -0.091 0.000 1.161 315 D HN 0.257 nan 8.370 nan 0.000 0.447 316 R N -0.812 119.571 120.500 -0.195 0.000 2.920 316 R HA -0.186 4.933 4.340 1.298 0.000 0.282 316 R C -0.748 175.436 176.300 -0.193 0.000 0.954 316 R CA -0.239 55.712 56.100 -0.250 0.000 0.659 316 R CB -1.788 28.239 30.300 -0.455 0.000 1.559 316 R HN 0.462 nan 8.270 nan 0.000 0.443 317 L N 2.087 123.189 121.223 -0.201 0.000 2.433 317 L HA 0.164 5.283 4.340 1.298 0.000 0.275 317 L C 0.231 176.993 176.870 -0.180 0.000 1.128 317 L CA 0.643 55.360 54.840 -0.204 0.000 0.875 317 L CB 0.464 42.324 42.059 -0.333 0.000 1.171 317 L HN 0.271 nan 8.230 nan 0.000 0.463 318 N N 4.435 123.068 118.700 -0.111 0.000 2.361 318 N HA 0.420 5.939 4.740 1.298 0.000 0.302 318 N C -1.441 173.978 175.510 -0.152 0.000 1.074 318 N CA -0.713 52.246 53.050 -0.150 0.000 0.850 318 N CB 2.276 40.696 38.487 -0.111 0.000 1.228 318 N HN 0.429 nan 8.380 nan 0.000 0.491 319 L N 2.397 123.471 121.223 -0.248 0.000 2.317 319 L HA 0.610 5.729 4.340 1.298 0.000 0.281 319 L C -1.683 175.063 176.870 -0.205 0.000 1.024 319 L CA -0.391 54.377 54.840 -0.121 0.000 0.810 319 L CB 0.769 42.784 42.059 -0.072 0.000 1.240 319 L HN 0.496 nan 8.230 nan 0.000 0.427 320 W N 5.227 126.618 121.300 0.152 0.000 2.844 320 W HA 0.652 6.091 4.660 1.299 0.000 0.340 320 W C -1.272 175.444 176.519 0.328 0.000 1.093 320 W CA -0.631 56.893 57.345 0.297 0.000 1.212 320 W CB 1.709 31.467 29.460 0.497 0.000 1.422 320 W HN 0.413 nan 8.180 nan 0.000 0.515 321 L N 2.580 124.173 121.223 0.616 0.000 2.356 321 L HA 0.859 5.978 4.340 1.298 0.000 0.277 321 L C -0.522 176.713 176.870 0.608 0.000 0.996 321 L CA -0.048 55.089 54.840 0.494 0.000 0.822 321 L CB 1.864 44.132 42.059 0.348 0.000 1.256 321 L HN 0.380 nan 8.230 nan 0.000 0.413 322 T N 1.627 116.478 114.554 0.494 0.000 2.933 322 T HA 0.423 5.552 4.350 1.298 0.000 0.305 322 T C -0.599 174.246 174.700 0.242 0.000 1.092 322 T CA -0.259 62.093 62.100 0.420 0.000 1.008 322 T CB 1.132 70.183 68.868 0.304 0.000 1.102 322 T HN 0.757 nan 8.240 nan 0.000 0.469 323 D N 3.092 123.597 120.400 0.175 0.000 2.463 323 D HA 0.157 5.576 4.640 1.298 0.000 0.224 323 D C 0.798 177.045 176.300 -0.088 0.000 1.174 323 D CA -0.272 53.792 54.000 0.108 0.000 0.829 323 D CB -0.613 40.318 40.800 0.218 0.000 0.993 323 D HN 0.805 nan 8.370 nan 0.000 0.497 324 N N -0.227 118.316 118.700 -0.263 0.000 2.909 324 N HA -0.255 5.263 4.740 1.298 0.000 0.242 324 N C 0.326 175.725 175.510 -0.185 0.000 0.975 324 N CA 1.192 54.066 53.050 -0.293 0.000 0.921 324 N CB -0.377 37.858 38.487 -0.421 0.000 1.112 324 N HN 0.438 nan 8.380 nan 0.000 0.581 325 Q N -0.591 119.088 119.800 -0.202 0.000 2.462 325 Q HA 0.229 5.348 4.340 1.298 0.000 0.194 325 Q C -0.064 175.773 176.000 -0.271 0.000 0.694 325 Q CA -0.168 55.465 55.803 -0.283 0.000 0.873 325 Q CB 0.393 28.936 28.738 -0.325 0.000 1.261 325 Q HN 0.109 nan 8.270 nan 0.000 0.531 326 R N 0.933 121.226 120.500 -0.345 0.000 2.457 326 R HA 0.513 5.632 4.340 1.298 0.000 0.284 326 R C -0.639 175.710 176.300 0.082 0.000 1.024 326 R CA 0.132 56.098 56.100 -0.223 0.000 1.025 326 R CB 0.961 30.866 30.300 -0.659 0.000 1.063 326 R HN 0.136 nan 8.270 nan 0.000 0.493 327 I N 2.384 123.126 120.570 0.286 0.000 2.476 327 I HA 0.218 5.167 4.170 1.298 0.000 0.281 327 I C -1.324 175.167 176.117 0.622 0.000 1.040 327 I CA -0.794 60.760 61.300 0.424 0.000 1.094 327 I CB 1.183 39.295 38.000 0.187 0.000 1.219 327 I HN 0.520 nan 8.210 nan 0.000 0.450 328 Y N 6.237 126.908 120.300 0.619 0.000 2.341 328 Y HA 0.421 5.750 4.550 1.298 0.000 0.337 328 Y C 0.065 176.202 175.900 0.395 0.000 1.014 328 Y CA -0.695 57.702 58.100 0.494 0.000 1.111 328 Y CB 1.255 39.953 38.460 0.397 0.000 1.194 328 Y HN 0.524 nan 8.280 nan 0.000 0.462 329 N N 4.775 123.142 118.700 -0.555 0.000 2.439 329 N HA 0.110 5.628 4.740 1.298 0.000 0.243 329 N C 0.238 175.209 175.510 -0.898 0.000 1.088 329 N CA 0.144 52.639 53.050 -0.926 0.000 0.940 329 N CB 0.929 38.897 38.487 -0.865 0.000 1.180 329 N HN 0.618 nan 8.380 nan 0.000 0.505 330 V N 2.322 121.963 119.914 -0.454 0.000 2.453 330 V HA 0.212 5.111 4.120 1.298 0.000 0.247 330 V C 1.412 177.394 176.094 -0.186 0.000 1.048 330 V CA 1.583 63.817 62.300 -0.110 0.000 1.049 330 V CB -1.304 30.548 31.823 0.048 0.000 0.672 330 V HN 0.918 nan 8.190 nan 0.000 0.457 331 G N -0.974 107.638 108.800 -0.314 0.000 2.346 331 G HA2 0.003 4.742 3.960 1.298 0.000 0.294 331 G HA3 0.003 4.742 3.960 1.298 0.000 0.294 331 G C -0.952 173.812 174.900 -0.226 0.000 1.294 331 G CA -0.373 44.576 45.100 -0.251 0.000 0.962 331 G HN 0.180 nan 8.290 nan 0.000 0.508 332 Q N -0.378 119.319 119.800 -0.172 0.000 2.295 332 Q HA 0.510 5.629 4.340 1.298 0.000 0.259 332 Q C 0.918 176.840 176.000 -0.129 0.000 0.976 332 Q CA -0.323 55.385 55.803 -0.158 0.000 0.923 332 Q CB 1.361 30.014 28.738 -0.143 0.000 1.185 332 Q HN 0.457 nan 8.270 nan 0.000 0.410 333 V N 2.593 122.418 119.914 -0.149 0.000 2.500 333 V HA -0.083 4.816 4.120 1.298 0.000 0.243 333 V C 0.906 176.939 176.094 -0.101 0.000 1.039 333 V CA 1.267 63.495 62.300 -0.121 0.000 1.053 333 V CB 0.046 31.779 31.823 -0.151 0.000 0.695 333 V HN 0.868 nan 8.190 nan 0.000 0.463 334 S N 0.342 115.928 115.700 -0.191 0.000 2.626 334 S HA 0.456 5.705 4.470 1.298 0.000 0.257 334 S C -0.307 174.274 174.600 -0.031 0.000 1.288 334 S CA -0.298 57.841 58.200 -0.101 0.000 0.980 334 S CB 0.774 63.877 63.200 -0.161 0.000 0.975 334 S HN 0.224 nan 8.310 nan 0.000 0.577 335 I N 1.291 121.866 120.570 0.009 0.000 2.406 335 I HA 0.553 5.502 4.170 1.298 0.000 0.290 335 I C 1.180 177.286 176.117 -0.018 0.000 0.999 335 I CA -0.188 61.111 61.300 -0.001 0.000 1.124 335 I CB 0.840 38.852 38.000 0.019 0.000 1.289 335 I HN 1.107 nan 8.210 nan 0.000 0.441 336 G N 5.692 114.475 108.800 -0.029 0.000 2.596 336 G HA2 -0.333 4.406 3.960 1.298 0.000 0.295 336 G HA3 -0.333 4.406 3.960 1.298 0.000 0.295 336 G C 0.369 175.239 174.900 -0.050 0.000 1.240 336 G CA 0.618 45.700 45.100 -0.030 0.000 0.985 336 G HN 0.881 nan 8.290 nan 0.000 0.555 337 D N 1.716 122.094 120.400 -0.035 0.000 2.388 337 D HA 0.127 5.546 4.640 1.298 0.000 0.221 337 D C 0.967 177.242 176.300 -0.041 0.000 1.133 337 D CA 0.702 54.676 54.000 -0.044 0.000 0.831 337 D CB -0.565 40.227 40.800 -0.013 0.000 0.962 337 D HN 0.970 nan 8.370 nan 0.000 0.502 338 E N 0.758 120.937 120.200 -0.035 0.000 2.442 338 E HA -0.061 5.068 4.350 1.298 0.000 0.262 338 E C -0.400 176.173 176.600 -0.044 0.000 1.004 338 E CA -0.242 56.139 56.400 -0.030 0.000 0.928 338 E CB 0.336 30.031 29.700 -0.008 0.000 0.937 338 E HN -0.063 nan 8.360 nan 0.000 0.446 339 N N 1.933 120.603 118.700 -0.051 0.000 2.497 339 N HA 0.064 5.583 4.740 1.298 0.000 0.268 339 N C -0.906 174.577 175.510 -0.046 0.000 1.171 339 N CA 0.026 53.040 53.050 -0.061 0.000 0.948 339 N CB 1.215 39.653 38.487 -0.081 0.000 1.069 339 N HN 0.581 nan 8.380 nan 0.000 0.460 340 S N -0.854 114.817 115.700 -0.047 0.000 2.592 340 S HA 0.511 5.760 4.470 1.298 0.000 0.151 340 S C 0.356 174.918 174.600 -0.063 0.000 1.280 340 S CA -0.728 57.465 58.200 -0.012 0.000 1.187 340 S CB 0.392 63.556 63.200 -0.058 0.000 1.471 340 S HN 0.526 nan 8.310 nan 0.000 0.409 341 A N 1.787 124.560 122.820 -0.078 0.000 1.843 341 A HA 0.432 5.530 4.320 1.298 0.000 0.213 341 A C 0.106 177.699 177.584 0.016 0.000 1.239 341 A CA 0.831 52.770 52.037 -0.164 0.000 0.606 341 A CB -0.436 18.280 19.000 -0.475 0.000 0.903 341 A HN 0.685 nan 8.150 nan 0.000 0.455 342 Y N 0.575 120.890 120.300 0.024 0.000 2.310 342 Y HA 0.545 5.874 4.550 1.299 0.000 0.326 342 Y C 0.694 176.615 175.900 0.035 0.000 1.151 342 Y CA -1.161 56.941 58.100 0.004 0.000 1.195 342 Y CB 0.976 39.444 38.460 0.013 0.000 1.210 342 Y HN 0.411 nan 8.280 nan 0.000 0.483 343 S N 0.142 115.945 115.700 0.171 0.000 2.607 343 S HA 0.782 6.031 4.470 1.298 0.000 0.273 343 S C -1.036 173.626 174.600 0.103 0.000 1.148 343 S CA -0.959 57.323 58.200 0.135 0.000 0.833 343 S CB 2.159 65.397 63.200 0.064 0.000 1.130 343 S HN 0.470 nan 8.310 nan 0.000 0.470 344 S N 0.618 116.397 115.700 0.131 0.000 2.720 344 S HA 0.590 5.839 4.470 1.298 0.000 0.278 344 S C -1.399 173.299 174.600 0.164 0.000 1.172 344 S CA -0.492 57.791 58.200 0.138 0.000 1.019 344 S CB 0.857 64.144 63.200 0.145 0.000 1.049 344 S HN 0.801 nan 8.310 nan 0.000 0.483 345 V N 5.534 125.541 119.914 0.156 0.000 2.427 345 V HA 0.644 5.543 4.120 1.298 0.000 0.286 345 V C -0.391 175.833 176.094 0.217 0.000 1.034 345 V CA -0.712 61.694 62.300 0.177 0.000 0.893 345 V CB 1.333 33.241 31.823 0.141 0.000 0.982 345 V HN 0.756 nan 8.190 nan 0.000 0.452 346 L N 5.502 126.889 121.223 0.274 0.000 2.381 346 L HA 0.583 5.701 4.340 1.298 0.000 0.274 346 L C -1.354 175.759 176.870 0.404 0.000 0.988 346 L CA -0.479 54.550 54.840 0.315 0.000 0.824 346 L CB 1.645 43.896 42.059 0.320 0.000 1.263 346 L HN 0.631 nan 8.230 nan 0.000 0.410 347 Y N 5.267 125.689 120.300 0.204 0.000 2.356 347 Y HA 0.587 5.915 4.550 1.298 0.000 0.334 347 Y C -0.887 175.127 175.900 0.189 0.000 0.958 347 Y CA -0.615 57.589 58.100 0.175 0.000 1.196 347 Y CB 0.801 39.332 38.460 0.118 0.000 1.137 347 Y HN 0.699 nan 8.280 nan 0.000 0.485 348 K N 5.454 125.814 120.400 -0.066 0.000 2.541 348 K HA 0.263 5.362 4.320 1.298 0.000 0.250 348 K C -1.005 175.504 176.600 -0.152 0.000 0.950 348 K CA -0.455 55.788 56.287 -0.072 0.000 0.805 348 K CB 0.910 33.475 32.500 0.108 0.000 1.166 348 K HN 0.757 nan 8.250 nan 0.000 0.430 349 D N 3.863 124.133 120.400 -0.217 0.000 2.686 349 D HA -0.208 5.211 4.640 1.298 0.000 0.235 349 D C -0.352 175.826 176.300 -0.203 0.000 1.160 349 D CA 1.809 55.715 54.000 -0.156 0.000 0.645 349 D CB -0.700 40.072 40.800 -0.046 0.000 1.039 349 D HN 0.992 nan 8.370 nan 0.000 0.423 350 D N -1.110 119.005 120.400 -0.476 0.000 2.837 350 D HA -0.204 5.215 4.640 1.298 0.000 0.230 350 D C -0.642 175.617 176.300 -0.069 0.000 1.152 350 D CA 1.205 55.041 54.000 -0.273 0.000 0.736 350 D CB -0.057 40.738 40.800 -0.008 0.000 1.084 350 D HN 0.348 nan 8.370 nan 0.000 0.429 351 K N -0.124 120.193 120.400 -0.139 0.000 2.375 351 K HA 0.626 5.725 4.320 1.298 0.000 0.249 351 K C -0.600 175.928 176.600 -0.120 0.000 0.942 351 K CA -1.073 55.144 56.287 -0.116 0.000 0.806 351 K CB 2.112 34.528 32.500 -0.139 0.000 1.227 351 K HN 0.085 nan 8.250 nan 0.000 0.430 352 L N 2.588 123.664 121.223 -0.245 0.000 2.322 352 L HA 0.488 5.606 4.340 1.298 0.000 0.281 352 L C -1.588 175.042 176.870 -0.401 0.000 1.014 352 L CA -0.356 54.435 54.840 -0.082 0.000 0.815 352 L CB 0.827 42.914 42.059 0.046 0.000 1.247 352 L HN 0.479 nan 8.230 nan 0.000 0.421 353 Y N 2.971 123.311 120.300 0.066 0.000 2.576 353 Y HA 0.680 6.009 4.550 1.298 0.000 0.346 353 Y C -0.414 175.481 175.900 -0.008 0.000 1.018 353 Y CA -0.673 57.396 58.100 -0.053 0.000 1.050 353 Y CB 2.081 40.510 38.460 -0.052 0.000 1.280 353 Y HN 0.660 nan 8.280 nan 0.000 0.474 354 C N 3.035 122.383 119.300 0.080 0.000 2.551 354 C HA 0.693 5.932 4.460 1.298 0.000 0.332 354 C C -1.585 173.491 174.990 0.143 0.000 1.139 354 C CA -0.760 58.341 59.018 0.139 0.000 1.328 354 C CB 0.032 27.857 27.740 0.143 0.000 1.903 354 C HN 0.794 nan 8.230 nan 0.000 0.459 355 L N 7.094 128.451 121.223 0.224 0.000 2.265 355 L HA 0.757 5.875 4.340 1.298 0.000 0.289 355 L C -0.211 176.779 176.870 0.199 0.000 1.033 355 L CA 0.684 55.657 54.840 0.221 0.000 0.814 355 L CB 0.459 42.671 42.059 0.255 0.000 1.203 355 L HN 0.951 nan 8.230 nan 0.000 0.423 356 H N 1.412 120.536 119.070 0.091 0.000 3.016 356 H HA 0.597 5.932 4.556 1.298 0.000 0.362 356 H C -1.268 174.101 175.328 0.069 0.000 1.233 356 H CA -0.978 55.111 56.048 0.069 0.000 1.124 356 H CB 0.876 30.664 29.762 0.044 0.000 1.850 356 H HN 0.548 nan 8.280 nan 0.000 0.549 357 E N 1.467 121.825 120.200 0.263 0.000 2.366 357 E HA 0.341 5.470 4.350 1.298 0.000 0.266 357 E C -0.186 176.543 176.600 0.215 0.000 1.051 357 E CA -0.473 56.051 56.400 0.207 0.000 0.884 357 E CB 1.390 31.229 29.700 0.232 0.000 1.006 357 E HN 0.565 nan 8.360 nan 0.000 0.417 358 I N -0.271 120.363 120.570 0.107 0.000 2.582 358 I HA 0.450 5.399 4.170 1.298 0.000 0.292 358 I C -0.954 175.116 176.117 -0.080 0.000 1.066 358 I CA -0.824 60.498 61.300 0.036 0.000 1.053 358 I CB 1.947 39.959 38.000 0.020 0.000 1.241 358 I HN 0.359 nan 8.210 nan 0.000 0.421 359 N N 4.187 122.765 118.700 -0.204 0.000 2.448 359 N HA 0.444 5.963 4.740 1.298 0.000 0.279 359 N C -1.522 173.820 175.510 -0.280 0.000 1.025 359 N CA -0.311 52.450 53.050 -0.482 0.000 0.898 359 N CB 1.751 39.763 38.487 -0.791 0.000 1.303 359 N HN 0.714 nan 8.380 nan 0.000 0.495 360 S N 2.716 118.276 115.700 -0.233 0.000 2.552 360 S HA 0.231 5.480 4.470 1.298 0.000 0.314 360 S C 0.171 174.699 174.600 -0.121 0.000 1.099 360 S CA -0.462 57.656 58.200 -0.137 0.000 1.070 360 S CB 0.989 64.138 63.200 -0.084 0.000 0.998 360 S HN 0.875 nan 8.310 nan 0.000 0.474 361 N N 2.691 121.341 118.700 -0.084 0.000 2.721 361 N HA -0.187 5.332 4.740 1.298 0.000 0.249 361 N C -0.432 175.069 175.510 -0.015 0.000 1.072 361 N CA 1.153 54.181 53.050 -0.036 0.000 0.710 361 N CB -0.873 37.606 38.487 -0.014 0.000 0.993 361 N HN 0.686 nan 8.380 nan 0.000 0.547 362 E N -3.359 116.796 120.200 -0.075 0.000 2.694 362 E HA -0.186 4.943 4.350 1.298 0.000 0.272 362 E C -0.902 175.807 176.600 0.182 0.000 1.040 362 E CA 1.205 57.622 56.400 0.028 0.000 0.809 362 E CB -1.994 27.797 29.700 0.152 0.000 1.389 362 E HN 0.366 nan 8.360 nan 0.000 0.413 363 V N 0.837 120.742 119.914 -0.016 0.000 2.444 363 V HA 0.491 5.390 4.120 1.298 0.000 0.294 363 V C -0.356 175.699 176.094 -0.064 0.000 1.022 363 V CA -0.757 61.564 62.300 0.036 0.000 0.850 363 V CB 1.115 32.852 31.823 -0.144 0.000 0.992 363 V HN 0.067 nan 8.190 nan 0.000 0.426 364 Y N 1.572 121.884 120.300 0.020 0.000 2.364 364 Y HA 0.702 6.031 4.550 1.299 0.000 0.340 364 Y C 0.619 176.576 175.900 0.095 0.000 0.975 364 Y CA -0.606 57.520 58.100 0.043 0.000 1.089 364 Y CB 2.265 40.751 38.460 0.044 0.000 1.192 364 Y HN 0.609 nan 8.280 nan 0.000 0.454 365 S N 3.011 118.838 115.700 0.211 0.000 2.704 365 S HA 0.731 5.980 4.470 1.298 0.000 0.305 365 S C -0.889 173.792 174.600 0.136 0.000 1.107 365 S CA -0.921 57.397 58.200 0.198 0.000 0.993 365 S CB 1.158 64.419 63.200 0.101 0.000 1.110 365 S HN 0.457 nan 8.310 nan 0.000 0.534 366 L N 2.104 123.378 121.223 0.084 0.000 2.333 366 L HA 0.592 5.711 4.340 1.298 0.000 0.280 366 L C -0.500 176.371 176.870 0.001 0.000 1.004 366 L CA -0.975 53.875 54.840 0.017 0.000 0.820 366 L CB 1.503 43.518 42.059 -0.072 0.000 1.247 366 L HN 0.454 nan 8.230 nan 0.000 0.416 367 V N -0.119 119.726 119.914 -0.113 0.000 2.612 367 V HA 0.520 5.419 4.120 1.298 0.000 0.301 367 V C -0.764 175.323 176.094 -0.013 0.000 1.046 367 V CA -0.669 61.568 62.300 -0.106 0.000 0.946 367 V CB 1.782 33.463 31.823 -0.237 0.000 1.003 367 V HN 0.557 nan 8.190 nan 0.000 0.459 368 F N 3.640 123.549 119.950 -0.068 0.000 2.375 368 F HA 0.834 6.140 4.527 1.298 0.000 0.361 368 F C 0.203 176.059 175.800 0.094 0.000 1.117 368 F CA -0.579 57.442 58.000 0.035 0.000 1.037 368 F CB 0.638 39.673 39.000 0.058 0.000 1.192 368 F HN 0.939 nan 8.300 nan 0.000 0.452 369 A N 6.700 129.324 122.820 -0.325 0.000 2.330 369 A HA 0.712 5.811 4.320 1.298 0.000 0.327 369 A C -0.621 176.788 177.584 -0.291 0.000 1.155 369 A CA -0.936 50.976 52.037 -0.208 0.000 0.803 369 A CB 0.885 19.863 19.000 -0.038 0.000 1.208 369 A HN 0.825 nan 8.150 nan 0.000 0.477 370 R N 2.343 122.739 120.500 -0.174 0.000 2.204 370 R HA 0.308 5.427 4.340 1.298 0.000 0.341 370 R C -0.952 175.259 176.300 -0.149 0.000 1.035 370 R CA -0.224 55.770 56.100 -0.178 0.000 0.887 370 R CB 0.618 30.877 30.300 -0.069 0.000 1.114 370 R HN 0.631 nan 8.270 nan 0.000 0.473 371 L N 4.274 125.387 121.223 -0.183 0.000 2.423 371 L HA 0.107 5.226 4.340 1.298 0.000 0.249 371 L C 1.337 178.145 176.870 -0.103 0.000 1.276 371 L CA -0.272 54.504 54.840 -0.107 0.000 1.199 371 L CB 0.316 42.332 42.059 -0.071 0.000 1.407 371 L HN 0.524 nan 8.230 nan 0.000 0.410 372 V N 1.479 121.342 119.914 -0.086 0.000 2.323 372 V HA -0.145 4.754 4.120 1.298 0.000 0.244 372 V C 2.445 178.515 176.094 -0.041 0.000 1.041 372 V CA 2.229 64.489 62.300 -0.066 0.000 1.025 372 V CB -0.451 31.342 31.823 -0.050 0.000 0.656 372 V HN 0.842 nan 8.190 nan 0.000 0.451 373 G N -0.343 108.438 108.800 -0.032 0.000 2.418 373 G HA2 -0.244 4.494 3.960 1.298 0.000 0.217 373 G HA3 -0.244 4.494 3.960 1.298 0.000 0.217 373 G C 1.402 176.290 174.900 -0.020 0.000 1.158 373 G CA 0.972 46.059 45.100 -0.022 0.000 0.771 373 G HN 0.528 nan 8.290 nan 0.000 0.545 374 E N -0.095 120.090 120.200 -0.025 0.000 2.085 374 E HA -0.108 5.021 4.350 1.298 0.000 0.194 374 E C 2.292 178.880 176.600 -0.020 0.000 0.994 374 E CA 0.685 57.075 56.400 -0.017 0.000 0.801 374 E CB -0.395 29.292 29.700 -0.022 0.000 0.743 374 E HN 0.372 nan 8.360 nan 0.000 0.453 375 L N 0.632 121.838 121.223 -0.028 0.000 2.156 375 L HA -0.044 5.075 4.340 1.298 0.000 0.208 375 L C 2.236 179.087 176.870 -0.033 0.000 1.095 375 L CA 1.582 56.405 54.840 -0.028 0.000 0.770 375 L CB -0.237 41.818 42.059 -0.006 0.000 0.914 375 L HN -0.031 nan 8.230 nan 0.000 0.439 376 R N -0.303 120.180 120.500 -0.028 0.000 2.083 376 R HA -0.184 4.934 4.340 1.298 0.000 0.237 376 R C 2.299 178.571 176.300 -0.046 0.000 1.137 376 R CA 2.290 58.371 56.100 -0.031 0.000 0.951 376 R CB -0.427 29.860 30.300 -0.023 0.000 0.851 376 R HN 0.439 nan 8.270 nan 0.000 0.434 377 I N 0.505 121.054 120.570 -0.035 0.000 2.226 377 I HA -0.295 4.654 4.170 1.298 0.000 0.245 377 I C 2.273 178.322 176.117 -0.113 0.000 1.100 377 I CA 1.263 62.538 61.300 -0.042 0.000 1.374 377 I CB -0.179 37.839 38.000 0.031 0.000 1.057 377 I HN 0.238 nan 8.210 nan 0.000 0.413 378 I N 0.558 121.072 120.570 -0.093 0.000 2.208 378 I HA -0.328 4.621 4.170 1.298 0.000 0.245 378 I C 2.460 178.447 176.117 -0.217 0.000 1.097 378 I CA 1.570 62.775 61.300 -0.158 0.000 1.363 378 I CB -0.336 37.602 38.000 -0.104 0.000 1.051 378 I HN 0.176 nan 8.210 nan 0.000 0.413 379 K N -0.190 120.121 120.400 -0.148 0.000 2.103 379 K HA -0.131 4.968 4.320 1.298 0.000 0.204 379 K C 2.344 178.852 176.600 -0.154 0.000 1.052 379 K CA 1.356 57.565 56.287 -0.131 0.000 0.945 379 K CB -0.190 32.268 32.500 -0.070 0.000 0.722 379 K HN 0.167 nan 8.250 nan 0.000 0.443 380 S N 0.736 116.343 115.700 -0.155 0.000 2.368 380 S HA -0.118 5.131 4.470 1.298 0.000 0.225 380 S C 2.012 176.463 174.600 -0.249 0.000 1.030 380 S CA 1.130 59.235 58.200 -0.158 0.000 0.999 380 S CB -0.127 63.003 63.200 -0.117 0.000 0.844 380 S HN 0.061 nan 8.310 nan 0.000 0.459 381 V N 2.244 121.913 119.914 -0.408 0.000 2.358 381 V HA -0.121 4.778 4.120 1.298 0.000 0.246 381 V C 2.393 178.031 176.094 -0.762 0.000 1.047 381 V CA 1.746 63.649 62.300 -0.662 0.000 1.035 381 V CB -0.721 30.480 31.823 -1.037 0.000 0.658 381 V HN 0.479 nan 8.190 nan 0.000 0.452 382 L N -0.460 120.404 121.223 -0.597 0.000 2.079 382 L HA -0.244 4.875 4.340 1.298 0.000 0.210 382 L C 2.644 179.451 176.870 -0.106 0.000 1.081 382 L CA 1.624 56.257 54.840 -0.344 0.000 0.752 382 L CB -0.622 41.324 42.059 -0.188 0.000 0.896 382 L HN 0.353 nan 8.230 nan 0.000 0.433 383 Q N 0.109 119.835 119.800 -0.123 0.000 2.084 383 Q HA -0.160 4.959 4.340 1.298 0.000 0.202 383 Q C 2.344 178.309 176.000 -0.059 0.000 0.978 383 Q CA 2.168 57.928 55.803 -0.070 0.000 0.844 383 Q CB -0.142 28.544 28.738 -0.087 0.000 0.898 383 Q HN 0.362 nan 8.270 nan 0.000 0.426 384 S N -0.550 115.106 115.700 -0.074 0.000 2.348 384 S HA -0.147 5.102 4.470 1.298 0.000 0.221 384 S C 1.360 176.096 174.600 0.227 0.000 1.033 384 S CA 1.197 59.399 58.200 0.003 0.000 1.010 384 S CB -0.550 62.705 63.200 0.091 0.000 0.891 384 S HN 0.493 nan 8.310 nan 0.000 0.442 385 W N 2.019 123.403 121.300 0.140 0.000 2.318 385 W HA -0.058 5.381 4.660 1.298 0.000 0.313 385 W C 2.411 179.075 176.519 0.241 0.000 1.221 385 W CA 0.733 58.263 57.345 0.309 0.000 1.266 385 W CB -1.116 28.525 29.460 0.301 0.000 1.150 385 W HN 0.311 nan 8.180 nan 0.000 0.496 386 K N 0.042 120.647 120.400 0.341 0.000 2.097 386 K HA -0.166 4.933 4.320 1.298 0.000 0.205 386 K C 1.720 178.388 176.600 0.114 0.000 1.050 386 K CA 1.505 57.917 56.287 0.208 0.000 0.938 386 K CB -0.253 32.325 32.500 0.129 0.000 0.718 386 K HN -0.031 nan 8.250 nan 0.000 0.442 387 N N 0.243 118.935 118.700 -0.013 0.000 2.106 387 N HA -0.145 5.374 4.740 1.298 0.000 0.188 387 N C 1.475 176.879 175.510 -0.176 0.000 1.029 387 N CA 1.386 54.325 53.050 -0.184 0.000 0.848 387 N CB -0.390 37.851 38.487 -0.410 0.000 1.007 387 N HN 0.356 nan 8.380 nan 0.000 0.423 388 W N 1.484 122.852 121.300 0.113 0.000 2.409 388 W HA -0.028 5.411 4.660 1.298 0.000 0.299 388 W C 1.788 178.448 176.519 0.235 0.000 1.203 388 W CA -0.039 57.372 57.345 0.110 0.000 1.298 388 W CB -0.119 29.273 29.460 -0.112 0.000 1.127 388 W HN -0.033 nan 8.180 nan 0.000 0.528 389 D N -0.257 120.418 120.400 0.459 0.000 2.117 389 D HA -0.192 5.227 4.640 1.298 0.000 0.197 389 D C 2.167 178.593 176.300 0.210 0.000 0.987 389 D CA 1.751 55.945 54.000 0.323 0.000 0.829 389 D CB -0.824 40.131 40.800 0.259 0.000 0.961 389 D HN -0.011 nan 8.370 nan 0.000 0.460 390 S N -0.610 115.194 115.700 0.174 0.000 2.368 390 S HA -0.228 5.021 4.470 1.298 0.000 0.224 390 S C 1.948 176.608 174.600 0.100 0.000 1.029 390 S CA 1.558 59.821 58.200 0.105 0.000 0.988 390 S CB -0.252 62.989 63.200 0.069 0.000 0.838 390 S HN 0.401 nan 8.310 nan 0.000 0.462 391 H N 1.023 120.099 119.070 0.009 0.000 2.290 391 H HA -0.000 5.335 4.556 1.298 0.000 0.298 391 H C 1.895 177.260 175.328 0.061 0.000 1.087 391 H CA 2.300 58.336 56.048 -0.021 0.000 1.291 391 H CB -0.492 29.275 29.762 0.008 0.000 1.369 391 H HN 0.383 nan 8.280 nan 0.000 0.492 392 L N -0.761 120.480 121.223 0.029 0.000 2.044 392 L HA -0.107 5.012 4.340 1.298 0.000 0.205 392 L C 2.701 179.529 176.870 -0.069 0.000 1.075 392 L CA 1.257 56.041 54.840 -0.093 0.000 0.747 392 L CB -0.475 41.595 42.059 0.018 0.000 0.903 392 L HN 0.244 nan 8.230 nan 0.000 0.435 393 S N -0.440 115.258 115.700 -0.003 0.000 2.419 393 S HA -0.156 5.093 4.470 1.298 0.000 0.233 393 S C 2.155 176.744 174.600 -0.019 0.000 1.016 393 S CA 1.466 59.665 58.200 -0.001 0.000 0.974 393 S CB -0.182 63.035 63.200 0.028 0.000 0.786 393 S HN 0.605 nan 8.310 nan 0.000 0.492 394 S N 0.624 116.307 115.700 -0.028 0.000 2.470 394 S HA 0.157 5.406 4.470 1.298 0.000 0.225 394 S C 0.614 175.187 174.600 -0.046 0.000 1.006 394 S CA -0.157 58.028 58.200 -0.026 0.000 0.934 394 S CB -0.513 62.680 63.200 -0.011 0.000 0.778 394 S HN 0.387 nan 8.310 nan 0.000 0.517 395 I N 2.053 122.572 120.570 -0.085 0.000 2.752 395 I HA -0.019 4.930 4.170 1.298 0.000 0.289 395 I C 0.623 176.706 176.117 -0.056 0.000 1.197 395 I CA -0.342 60.907 61.300 -0.085 0.000 1.432 395 I CB 0.291 38.218 38.000 -0.123 0.000 1.359 395 I HN 0.322 nan 8.210 nan 0.000 0.571 396 c N 7.983 126.557 118.600 -0.043 0.000 2.383 396 c HA 0.281 5.630 4.570 1.298 0.000 0.350 396 c C 1.093 175.156 174.090 -0.045 0.000 1.173 396 c CA -0.614 55.693 56.329 -0.036 0.000 1.645 396 c CB -1.438 41.057 42.510 -0.025 0.000 2.221 396 c HN 0.855 nan 8.230 nan 0.000 0.528 397 T N 4.750 119.274 114.554 -0.050 0.000 2.899 397 T HA 0.366 5.495 4.350 1.298 0.000 0.295 397 T C -2.593 172.070 174.700 -0.061 0.000 1.033 397 T CA -1.356 60.706 62.100 -0.063 0.000 1.084 397 T CB 0.707 69.534 68.868 -0.067 0.000 0.979 397 T HN 0.537 nan 8.240 nan 0.000 0.532 398 P HA 0.263 nan 4.420 nan 0.000 0.258 398 P C 0.266 177.531 177.300 -0.058 0.000 1.187 398 P CA 0.050 63.107 63.100 -0.071 0.000 0.767 398 P CB -0.131 31.508 31.700 -0.102 0.000 0.770 410 c N 1.466 120.054 118.600 -0.020 0.000 2.561 410 c HA 0.855 6.203 4.570 1.298 0.000 0.319 410 c C 1.173 175.247 174.090 -0.027 0.000 1.198 410 c CA 0.138 56.452 56.329 -0.025 0.000 1.665 410 c CB 0.875 43.370 42.510 -0.024 0.000 2.258 410 c HN 0.960 nan 8.230 nan 0.000 0.493 411 G N 1.813 110.593 108.800 -0.033 0.000 2.508 411 G HA2 0.563 5.302 3.960 1.298 0.000 0.278 411 G HA3 0.563 5.302 3.960 1.298 0.000 0.278 411 G C -2.720 172.160 174.900 -0.034 0.000 1.389 411 G CA -0.527 44.552 45.100 -0.034 0.000 1.050 411 G HN 0.563 nan 8.290 nan 0.000 0.522 412 P HA 0.358 nan 4.420 nan 0.000 0.269 412 P C -0.098 177.178 177.300 -0.040 0.000 1.215 412 P CA -0.098 62.981 63.100 -0.036 0.000 0.780 412 P CB 0.688 32.365 31.700 -0.039 0.000 0.898 413 A N 2.533 125.332 122.820 -0.035 0.000 2.445 413 A HA 0.222 5.321 4.320 1.298 0.000 0.242 413 A C 0.098 177.659 177.584 -0.039 0.000 1.075 413 A CA -0.386 51.630 52.037 -0.035 0.000 0.777 413 A CB -0.142 18.843 19.000 -0.024 0.000 1.013 413 A HN 0.405 nan 8.150 nan 0.000 0.493 414 V N 1.935 121.825 119.914 -0.040 0.000 2.599 414 V HA 0.132 5.031 4.120 1.298 0.000 0.300 414 V C 1.244 177.331 176.094 -0.010 0.000 1.034 414 V CA 0.557 62.837 62.300 -0.033 0.000 1.115 414 V CB 0.908 32.708 31.823 -0.038 0.000 0.934 414 V HN 0.974 nan 8.190 nan 0.000 0.485 415 T N 3.158 117.710 114.554 -0.004 0.000 2.889 415 T HA 0.293 5.422 4.350 1.298 0.000 0.291 415 T C 0.927 175.704 174.700 0.129 0.000 0.995 415 T CA 0.148 62.264 62.100 0.026 0.000 1.092 415 T CB 0.863 69.708 68.868 -0.038 0.000 0.954 415 T HN 1.015 nan 8.240 nan 0.000 0.506 416 T N 1.192 115.801 114.554 0.092 0.000 3.044 416 T HA 0.246 5.375 4.350 1.298 0.000 0.260 416 T C 0.433 175.156 174.700 0.038 0.000 1.019 416 T CA -0.280 61.860 62.100 0.067 0.000 0.921 416 T CB 0.016 68.909 68.868 0.041 0.000 1.053 416 T HN 0.375 nan 8.240 nan 0.000 0.533 417 V N 2.618 122.572 119.914 0.067 0.000 2.450 417 V HA 0.486 5.385 4.120 1.298 0.000 0.281 417 V C 1.613 177.742 176.094 0.058 0.000 1.019 417 V CA 0.973 63.290 62.300 0.029 0.000 1.062 417 V CB -0.390 31.439 31.823 0.009 0.000 0.979 417 V HN 0.853 nan 8.190 nan 0.000 0.477 418 G N 4.461 113.233 108.800 -0.046 0.000 2.143 418 G HA2 -0.221 4.518 3.960 1.298 0.000 0.249 418 G HA3 -0.221 4.518 3.960 1.298 0.000 0.249 418 G C -0.118 174.638 174.900 -0.241 0.000 0.981 418 G CA 0.079 45.114 45.100 -0.110 0.000 0.665 418 G HN 0.772 nan 8.290 nan 0.000 0.528 419 L N 1.571 122.560 121.223 -0.391 0.000 2.407 419 L HA 0.601 5.720 4.340 1.298 0.000 0.282 419 L C 1.319 177.747 176.870 -0.736 0.000 1.110 419 L CA 0.256 54.614 54.840 -0.804 0.000 0.863 419 L CB 1.183 42.815 42.059 -0.712 0.000 1.207 419 L HN 0.016 nan 8.230 nan 0.000 0.454 420 V N 4.361 123.881 119.914 -0.655 0.000 2.685 420 V HA 0.399 5.298 4.120 1.298 0.000 0.244 420 V C 1.091 176.994 176.094 -0.318 0.000 1.054 420 V CA 0.905 62.899 62.300 -0.510 0.000 1.076 420 V CB -0.021 31.527 31.823 -0.459 0.000 0.725 420 V HN 0.860 nan 8.190 nan 0.000 0.467 421 G N -1.188 107.501 108.800 -0.185 0.000 2.667 421 G HA2 0.621 5.360 3.960 1.298 0.000 0.298 421 G HA3 0.621 5.360 3.960 1.298 0.000 0.298 421 G C -1.871 173.308 174.900 0.466 0.000 1.377 421 G CA -0.384 44.893 45.100 0.295 0.000 0.964 421 G HN 0.014 nan 8.290 nan 0.000 0.493 422 F N 2.065 122.198 119.950 0.305 0.000 2.689 422 F HA 0.512 5.818 4.527 1.298 0.000 0.332 422 F C -1.323 174.350 175.800 -0.212 0.000 1.209 422 F CA -1.143 56.883 58.000 0.044 0.000 1.028 422 F CB 1.375 40.436 39.000 0.102 0.000 1.291 422 F HN 0.274 nan 8.300 nan 0.000 0.500 423 L N 6.311 127.265 121.223 -0.449 0.000 2.280 423 L HA 0.507 5.626 4.340 1.298 0.000 0.287 423 L C -0.012 176.445 176.870 -0.688 0.000 1.023 423 L CA -0.136 54.117 54.840 -0.978 0.000 0.819 423 L CB 1.434 42.308 42.059 -1.974 0.000 1.212 423 L HN 0.650 nan 8.230 nan 0.000 0.420 424 S N 0.352 115.748 115.700 -0.508 0.000 4.228 424 S HA 0.134 5.383 4.470 1.298 0.000 0.207 424 S C 1.015 175.657 174.600 0.070 0.000 1.152 424 S CA 0.016 58.053 58.200 -0.271 0.000 1.645 424 S CB 0.166 62.867 63.200 -0.831 0.000 1.307 424 S HN 0.798 nan 8.310 nan 0.000 0.761 425 H N 1.318 120.315 119.070 -0.122 0.000 2.395 425 H HA 0.438 5.773 4.556 1.298 0.000 0.299 425 H C 0.472 175.791 175.328 -0.015 0.000 1.070 425 H CA 1.560 57.585 56.048 -0.039 0.000 1.356 425 H CB -0.310 29.425 29.762 -0.046 0.000 1.401 425 H HN 0.250 nan 8.280 nan 0.000 0.524 426 S N 0.186 115.846 115.700 -0.066 0.000 2.564 426 S HA 0.569 5.818 4.470 1.298 0.000 0.278 426 S C -0.396 174.197 174.600 -0.012 0.000 1.333 426 S CA 0.056 58.221 58.200 -0.058 0.000 1.048 426 S CB 1.120 64.325 63.200 0.008 0.000 0.900 426 S HN 0.635 nan 8.310 nan 0.000 0.505 427 A N 1.984 124.769 122.820 -0.059 0.000 2.590 427 A HA 0.697 5.796 4.320 1.298 0.000 0.294 427 A C -0.173 177.376 177.584 -0.058 0.000 1.046 427 A CA -0.787 51.228 52.037 -0.038 0.000 0.684 427 A CB 0.682 19.580 19.000 -0.170 0.000 1.279 427 A HN 0.790 nan 8.150 nan 0.000 0.415 428 T N -1.395 113.143 114.554 -0.027 0.000 2.804 428 T HA 0.564 5.693 4.350 1.298 0.000 0.272 428 T C 1.053 175.729 174.700 -0.040 0.000 0.986 428 T CA 0.131 62.215 62.100 -0.026 0.000 0.999 428 T CB 0.985 69.857 68.868 0.006 0.000 1.307 428 T HN 0.723 nan 8.240 nan 0.000 0.586 429 K N 0.618 121.001 120.400 -0.029 0.000 2.103 429 K HA -0.070 5.029 4.320 1.298 0.000 0.207 429 K C 1.837 178.425 176.600 -0.020 0.000 1.048 429 K CA 2.435 58.702 56.287 -0.034 0.000 0.930 429 K CB -0.912 31.576 32.500 -0.020 0.000 0.716 429 K HN 0.853 nan 8.250 nan 0.000 0.444 430 T N -2.933 111.624 114.554 0.005 0.000 3.091 430 T HA 0.318 5.447 4.350 1.298 0.000 0.277 430 T C -0.254 174.481 174.700 0.059 0.000 0.996 430 T CA -0.698 61.419 62.100 0.029 0.000 0.897 430 T CB 0.141 69.029 68.868 0.033 0.000 1.109 430 T HN 0.075 nan 8.240 nan 0.000 0.534 431 E N 0.334 120.571 120.200 0.060 0.000 2.293 431 E HA 0.349 5.478 4.350 1.298 0.000 0.270 431 E C -1.834 174.856 176.600 0.149 0.000 0.879 431 E CA -0.897 55.568 56.400 0.108 0.000 0.756 431 E CB 1.790 31.550 29.700 0.099 0.000 1.208 431 E HN 0.236 nan 8.360 nan 0.000 0.428 432 W N 3.203 124.476 121.300 -0.044 0.000 2.349 432 W HA 0.254 5.694 4.660 1.299 0.000 0.309 432 W C -0.494 175.963 176.519 -0.103 0.000 1.083 432 W CA -1.010 56.275 57.345 -0.100 0.000 1.224 432 W CB 0.640 30.030 29.460 -0.117 0.000 1.256 432 W HN 0.502 nan 8.180 nan 0.000 0.461 433 E N 3.199 123.507 120.200 0.180 0.000 2.259 433 E HA -0.004 5.124 4.350 1.298 0.000 0.281 433 E C -0.556 176.007 176.600 -0.062 0.000 1.027 433 E CA -0.453 55.980 56.400 0.056 0.000 0.838 433 E CB 1.010 30.751 29.700 0.068 0.000 1.066 433 E HN 0.190 nan 8.360 nan 0.000 0.401 434 D N 2.227 122.647 120.400 0.033 0.000 2.401 434 D HA 0.016 5.435 4.640 1.298 0.000 0.254 434 D C 0.657 176.992 176.300 0.060 0.000 1.192 434 D CA 0.102 54.167 54.000 0.109 0.000 0.885 434 D CB 1.128 42.134 40.800 0.343 0.000 1.147 434 D HN 0.506 nan 8.370 nan 0.000 0.478 435 A N 3.957 126.707 122.820 -0.115 0.000 2.019 435 A HA -0.194 4.905 4.320 1.298 0.000 0.219 435 A C 1.449 178.979 177.584 -0.088 0.000 1.164 435 A CA 1.058 52.904 52.037 -0.319 0.000 0.644 435 A CB -0.636 17.810 19.000 -0.922 0.000 0.805 435 A HN 0.745 nan 8.150 nan 0.000 0.449 436 Y N -1.301 119.164 120.300 0.275 0.000 2.490 436 Y HA 0.182 5.511 4.550 1.299 0.000 0.281 436 Y C 0.906 177.145 175.900 0.565 0.000 1.174 436 Y CA 0.445 58.816 58.100 0.452 0.000 1.295 436 Y CB 0.033 38.626 38.460 0.220 0.000 1.062 436 Y HN 0.340 nan 8.280 nan 0.000 0.522 437 R N -2.587 118.198 120.500 0.475 0.000 3.770 437 R HA -0.264 4.855 4.340 1.298 0.000 0.305 437 R C 0.513 177.147 176.300 0.556 0.000 1.184 437 R CA 0.700 57.057 56.100 0.429 0.000 0.823 437 R CB -2.579 27.908 30.300 0.312 0.000 1.285 437 R HN 0.433 nan 8.270 nan 0.000 0.499 438 C N -1.429 118.195 119.300 0.541 0.000 2.393 438 C HA 0.245 5.484 4.460 1.298 0.000 0.332 438 C C 0.848 176.024 174.990 0.309 0.000 1.423 438 C CA 0.259 59.576 59.018 0.498 0.000 2.097 438 C CB 0.727 28.772 27.740 0.508 0.000 2.274 438 C HN 0.247 nan 8.230 nan 0.000 0.570 439 V N 3.215 123.317 119.914 0.315 0.000 2.447 439 V HA 0.375 5.274 4.120 1.298 0.000 0.292 439 V C -1.207 175.148 176.094 0.436 0.000 1.021 439 V CA -0.477 61.969 62.300 0.244 0.000 0.850 439 V CB 1.149 32.942 31.823 -0.050 0.000 1.005 439 V HN 0.376 nan 8.190 nan 0.000 0.426 440 N N 2.492 121.370 118.700 0.297 0.000 2.445 440 N HA 0.695 6.214 4.740 1.298 0.000 0.264 440 N C 0.072 175.730 175.510 0.246 0.000 1.227 440 N CA -0.191 52.997 53.050 0.229 0.000 0.963 440 N CB 1.717 40.301 38.487 0.161 0.000 1.188 440 N HN 0.843 nan 8.380 nan 0.000 0.491 441 A N 0.043 122.917 122.820 0.091 0.000 2.312 441 A HA 0.548 5.647 4.320 1.298 0.000 0.326 441 A C 0.101 177.785 177.584 0.166 0.000 1.172 441 A CA -0.660 51.447 52.037 0.117 0.000 0.821 441 A CB 0.260 19.186 19.000 -0.123 0.000 1.166 441 A HN 0.647 nan 8.150 nan 0.000 0.493 442 S N 0.924 116.723 115.700 0.165 0.000 2.586 442 S HA 0.697 5.946 4.470 1.298 0.000 0.274 442 S C 0.175 174.871 174.600 0.160 0.000 1.281 442 S CA 0.146 58.428 58.200 0.137 0.000 1.035 442 S CB 1.080 64.338 63.200 0.097 0.000 0.962 442 S HN 1.436 nan 8.310 nan 0.000 0.512 443 T N -2.064 112.578 114.554 0.147 0.000 2.906 443 T HA 0.843 5.972 4.350 1.298 0.000 0.295 443 T C -0.724 174.056 174.700 0.133 0.000 1.075 443 T CA -0.803 61.407 62.100 0.183 0.000 1.005 443 T CB 1.537 70.525 68.868 0.200 0.000 1.136 443 T HN 1.409 nan 8.240 nan 0.000 0.498 444 A N 1.742 124.661 122.820 0.165 0.000 2.520 444 A HA 0.741 5.840 4.320 1.298 0.000 0.298 444 A C -0.219 177.466 177.584 0.168 0.000 1.051 444 A CA -0.988 51.123 52.037 0.122 0.000 0.690 444 A CB 0.702 19.757 19.000 0.091 0.000 1.281 444 A HN 1.006 nan 8.150 nan 0.000 0.402 445 N N -1.025 117.733 118.700 0.096 0.000 2.725 445 N HA -0.161 5.358 4.740 1.298 0.000 0.251 445 N C -0.193 175.349 175.510 0.054 0.000 1.031 445 N CA 1.335 54.431 53.050 0.077 0.000 0.720 445 N CB -1.169 37.380 38.487 0.105 0.000 0.930 445 N HN 1.485 nan 8.380 nan 0.000 0.543 446 A N 0.035 122.826 122.820 -0.048 0.000 2.331 446 A HA 0.612 5.711 4.320 1.298 0.000 0.320 446 A C 0.106 177.510 177.584 -0.300 0.000 1.138 446 A CA -0.648 51.212 52.037 -0.294 0.000 0.790 446 A CB 1.505 20.266 19.000 -0.400 0.000 1.206 446 A HN 0.258 nan 8.150 nan 0.000 0.470 447 E N 2.446 122.424 120.200 -0.370 0.000 2.171 447 E HA 0.364 5.493 4.350 1.298 0.000 0.271 447 E C -0.559 175.828 176.600 -0.355 0.000 0.916 447 E CA -0.727 55.503 56.400 -0.283 0.000 0.774 447 E CB 0.885 30.462 29.700 -0.205 0.000 1.128 447 E HN 0.658 nan 8.360 nan 0.000 0.403 448 R N 2.153 122.476 120.500 -0.295 0.000 2.449 448 R HA 0.176 5.295 4.340 1.298 0.000 0.296 448 R C 0.048 176.217 176.300 -0.219 0.000 1.047 448 R CA -0.042 55.875 56.100 -0.306 0.000 1.018 448 R CB 0.624 30.768 30.300 -0.260 0.000 0.962 448 R HN 0.409 nan 8.270 nan 0.000 0.428 449 V N 0.746 120.532 119.914 -0.213 0.000 3.141 449 V HA 0.561 5.460 4.120 1.298 0.000 0.312 449 V C -2.650 173.446 176.094 0.004 0.000 1.157 449 V CA -3.234 59.011 62.300 -0.090 0.000 1.041 449 V CB 2.036 33.809 31.823 -0.083 0.000 1.071 449 V HN 0.515 nan 8.190 nan 0.000 0.441 450 P HA 0.195 nan 4.420 nan 0.000 0.261 450 P C -0.107 177.330 177.300 0.228 0.000 1.183 450 P CA 0.776 64.007 63.100 0.218 0.000 0.761 450 P CB -0.127 31.631 31.700 0.095 0.000 0.785 451 N N 1.335 120.300 118.700 0.441 0.000 2.714 451 N HA -0.177 5.342 4.740 1.298 0.000 0.250 451 N C 0.530 176.153 175.510 0.188 0.000 1.117 451 N CA 1.775 54.978 53.050 0.254 0.000 0.719 451 N CB -1.403 37.193 38.487 0.182 0.000 1.081 451 N HN 0.728 nan 8.380 nan 0.000 0.557 452 G N -1.576 107.260 108.800 0.060 0.000 2.360 452 G HA2 0.533 5.272 3.960 1.298 0.000 0.276 452 G HA3 0.533 5.272 3.960 1.298 0.000 0.276 452 G C -1.881 172.727 174.900 -0.486 0.000 1.256 452 G CA -0.702 44.364 45.100 -0.057 0.000 0.890 452 G HN 0.125 nan 8.290 nan 0.000 0.486 453 L N -0.104 120.709 121.223 -0.684 0.000 2.466 453 L HA 0.661 5.780 4.340 1.298 0.000 0.258 453 L C -0.662 175.701 176.870 -0.846 0.000 0.973 453 L CA -0.862 53.404 54.840 -0.957 0.000 0.826 453 L CB 2.808 43.913 42.059 -1.589 0.000 1.372 453 L HN 0.659 nan 8.230 nan 0.000 0.409 454 K N 1.901 121.834 120.400 -0.778 0.000 2.376 454 K HA 0.683 5.782 4.320 1.298 0.000 0.257 454 K C -1.728 174.548 176.600 -0.540 0.000 0.939 454 K CA -0.343 55.696 56.287 -0.415 0.000 0.809 454 K CB 1.198 33.588 32.500 -0.184 0.000 1.121 454 K HN 0.318 nan 8.250 nan 0.000 0.425 455 F N 2.001 121.944 119.950 -0.012 0.000 2.538 455 F HA 0.791 6.097 4.527 1.298 0.000 0.325 455 F C 0.088 175.909 175.800 0.035 0.000 1.066 455 F CA -0.737 57.261 58.000 -0.005 0.000 0.946 455 F CB 2.401 41.404 39.000 0.004 0.000 1.199 455 F HN 0.609 nan 8.300 nan 0.000 0.473 456 A N 0.936 123.894 122.820 0.230 0.000 2.605 456 A HA 0.770 5.869 4.320 1.298 0.000 0.294 456 A C -0.510 177.142 177.584 0.113 0.000 1.062 456 A CA -0.263 51.863 52.037 0.148 0.000 0.682 456 A CB 1.189 20.245 19.000 0.094 0.000 1.278 456 A HN 1.893 nan 8.150 nan 0.000 0.410 457 G N -0.746 108.107 108.800 0.089 0.000 2.719 457 G HA2 0.337 5.076 3.960 1.298 0.000 0.686 457 G HA3 0.337 5.076 3.960 1.298 0.000 0.686 457 G C -0.420 174.517 174.900 0.063 0.000 1.201 457 G CA -0.482 44.658 45.100 0.067 0.000 0.768 457 G HN 1.839 nan 8.290 nan 0.000 0.629 458 V N 2.240 122.184 119.914 0.050 0.000 2.694 458 V HA 0.390 5.288 4.120 1.298 0.000 0.306 458 V C 2.027 178.152 176.094 0.051 0.000 1.054 458 V CA 2.383 64.712 62.300 0.048 0.000 1.161 458 V CB 0.672 32.517 31.823 0.037 0.000 0.916 458 V HN 2.840 nan 8.190 nan 0.000 0.490 459 G N 3.599 112.434 108.800 0.059 0.000 2.195 459 G HA2 -0.159 4.580 3.960 1.298 0.000 0.246 459 G HA3 -0.159 4.580 3.960 1.298 0.000 0.246 459 G C 0.580 175.519 174.900 0.065 0.000 0.984 459 G CA -0.013 45.121 45.100 0.057 0.000 0.633 459 G HN 1.382 nan 8.290 nan 0.000 0.525 460 G N -0.305 108.537 108.800 0.071 0.000 2.569 460 G HA2 0.761 5.500 3.960 1.298 0.000 0.249 460 G HA3 0.761 5.500 3.960 1.298 0.000 0.249 460 G C 0.691 175.596 174.900 0.009 0.000 1.216 460 G CA 1.142 46.299 45.100 0.094 0.000 0.845 460 G HN 1.924 nan 8.290 nan 0.000 0.568 461 G N -1.326 107.455 108.800 -0.032 0.000 2.331 461 G HA2 0.540 5.279 3.960 1.298 0.000 0.402 461 G HA3 0.540 5.279 3.960 1.298 0.000 0.402 461 G C -0.692 174.093 174.900 -0.192 0.000 1.275 461 G CA -0.044 44.764 45.100 -0.486 0.000 1.003 461 G HN 1.982 nan 8.290 nan 0.000 0.500 462 A N -0.888 121.824 122.820 -0.180 0.000 2.401 462 A HA 0.893 5.992 4.320 1.298 0.000 0.310 462 A C -0.815 176.872 177.584 0.172 0.000 1.075 462 A CA -0.362 51.759 52.037 0.141 0.000 0.746 462 A CB 1.880 21.117 19.000 0.395 0.000 1.277 462 A HN 1.946 nan 8.150 nan 0.000 0.425 463 L N 1.673 123.012 121.223 0.193 0.000 2.349 463 L HA 0.601 5.720 4.340 1.298 0.000 0.278 463 L C -1.682 175.386 176.870 0.330 0.000 0.996 463 L CA -0.487 54.490 54.840 0.228 0.000 0.825 463 L CB 1.108 43.205 42.059 0.064 0.000 1.243 463 L HN 0.803 nan 8.230 nan 0.000 0.412 464 W N 8.856 130.292 121.300 0.226 0.000 2.282 464 W HA 0.443 5.883 4.660 1.299 0.000 0.322 464 W C -2.301 174.356 176.519 0.229 0.000 1.011 464 W CA -2.901 54.590 57.345 0.242 0.000 1.392 464 W CB 0.812 30.459 29.460 0.311 0.000 1.215 464 W HN 0.297 nan 8.180 nan 0.000 0.394 465 P HA 0.049 nan 4.420 nan 0.000 0.271 465 P C 0.128 177.411 177.300 -0.028 0.000 1.216 465 P CA 0.345 63.512 63.100 0.112 0.000 0.771 465 P CB 2.175 33.907 31.700 0.054 0.000 0.864 466 V N 2.843 122.703 119.914 -0.090 0.000 3.903 466 V HA -0.051 4.848 4.120 1.298 0.000 0.195 466 V C 2.552 178.554 176.094 -0.154 0.000 1.139 466 V CA 1.430 63.609 62.300 -0.203 0.000 1.431 466 V CB -1.321 30.256 31.823 -0.411 0.000 1.678 466 V HN 0.617 nan 8.190 nan 0.000 0.469 467 S N -0.038 115.578 115.700 -0.141 0.000 2.419 467 S HA -0.295 4.954 4.470 1.298 0.000 0.235 467 S C 1.712 176.281 174.600 -0.052 0.000 1.019 467 S CA 1.914 60.064 58.200 -0.084 0.000 0.982 467 S CB -0.673 62.483 63.200 -0.072 0.000 0.789 467 S HN 0.597 nan 8.310 nan 0.000 0.490 468 Q N 0.606 120.386 119.800 -0.034 0.000 2.508 468 Q HA -0.061 5.058 4.340 1.298 0.000 0.214 468 Q C 2.147 178.133 176.000 -0.023 0.000 0.979 468 Q CA 0.870 56.663 55.803 -0.017 0.000 0.911 468 Q CB -0.256 28.482 28.738 0.001 0.000 0.969 468 Q HN 0.766 nan 8.270 nan 0.000 0.504 469 Q N -0.704 119.067 119.800 -0.049 0.000 2.291 469 Q HA -0.073 5.046 4.340 1.298 0.000 0.205 469 Q C 1.120 177.112 176.000 -0.013 0.000 0.970 469 Q CA 0.664 56.439 55.803 -0.046 0.000 0.876 469 Q CB 0.133 28.806 28.738 -0.108 0.000 0.935 469 Q HN 0.485 nan 8.270 nan 0.000 0.455 470 G N 0.756 109.545 108.800 -0.019 0.000 2.669 470 G HA2 -0.444 4.294 3.960 1.298 0.000 0.250 470 G HA3 -0.444 4.294 3.960 1.298 0.000 0.250 470 G C 0.437 175.340 174.900 0.005 0.000 1.247 470 G CA 0.312 45.410 45.100 -0.003 0.000 0.958 470 G HN 0.332 nan 8.290 nan 0.000 0.559 471 Q N 0.673 120.497 119.800 0.041 0.000 2.061 471 Q HA -0.073 5.046 4.340 1.298 0.000 0.204 471 Q C 0.831 176.854 176.000 0.039 0.000 0.984 471 Q CA 1.933 57.774 55.803 0.064 0.000 0.846 471 Q CB -0.219 28.604 28.738 0.142 0.000 0.902 471 Q HN 0.628 nan 8.270 nan 0.000 0.421 472 N N 0.823 119.553 118.700 0.050 0.000 2.446 472 N HA 0.193 5.712 4.740 1.298 0.000 0.265 472 N C -1.590 173.834 175.510 -0.143 0.000 0.975 472 N CA -0.186 52.827 53.050 -0.061 0.000 0.928 472 N CB 1.533 40.055 38.487 0.058 0.000 1.160 472 N HN 0.098 nan 8.380 nan 0.000 0.495 473 Q N 1.760 121.414 119.800 -0.243 0.000 2.626 473 Q HA 0.237 5.355 4.340 1.298 0.000 0.239 473 Q C 0.506 176.353 176.000 -0.255 0.000 1.101 473 Q CA -0.257 55.422 55.803 -0.207 0.000 0.918 473 Q CB 1.011 29.674 28.738 -0.126 0.000 1.151 473 Q HN 0.460 nan 8.270 nan 0.000 0.531 474 R N 0.272 120.612 120.500 -0.267 0.000 2.193 474 R HA -0.084 5.034 4.340 1.298 0.000 0.229 474 R C 0.472 176.821 176.300 0.082 0.000 1.110 474 R CA 1.236 57.223 56.100 -0.188 0.000 0.988 474 R CB 0.341 30.549 30.300 -0.155 0.000 0.871 474 R HN 0.564 nan 8.270 nan 0.000 0.458 475 Y N -1.144 119.001 120.300 -0.260 0.000 2.751 475 Y HA 0.066 5.395 4.550 1.298 0.000 0.289 475 Y C 1.404 176.876 175.900 -0.715 0.000 1.110 475 Y CA -0.654 57.091 58.100 -0.592 0.000 1.251 475 Y CB 0.371 38.480 38.460 -0.585 0.000 1.178 475 Y HN 0.183 nan 8.280 nan 0.000 0.540 476 H N 0.754 119.639 119.070 -0.307 0.000 2.563 476 H HA -0.103 5.232 4.556 1.298 0.000 0.272 476 H C 1.440 176.689 175.328 -0.131 0.000 1.005 476 H CA 0.695 56.602 56.048 -0.234 0.000 1.171 476 H CB 0.009 29.677 29.762 -0.156 0.000 1.351 476 H HN 0.625 nan 8.280 nan 0.000 0.602 477 F N -0.869 119.121 119.950 0.066 0.000 2.325 477 F HA 0.200 5.506 4.527 1.298 0.000 0.299 477 F C 2.414 178.267 175.800 0.088 0.000 1.090 477 F CA 0.543 58.599 58.000 0.094 0.000 1.392 477 F CB -0.546 38.465 39.000 0.018 0.000 1.053 477 F HN 0.059 nan 8.300 nan 0.000 0.521 478 A N 1.328 123.857 122.820 -0.485 0.000 2.070 478 A HA -0.170 4.929 4.320 1.298 0.000 0.220 478 A C 1.899 179.477 177.584 -0.011 0.000 1.159 478 A CA 1.571 53.531 52.037 -0.129 0.000 0.656 478 A CB -0.909 17.788 19.000 -0.504 0.000 0.800 478 A HN 0.511 nan 8.150 nan 0.000 0.453 479 N N -0.588 117.951 118.700 -0.268 0.000 2.453 479 N HA -0.092 5.427 4.740 1.298 0.000 0.183 479 N C 1.122 176.366 175.510 -0.445 0.000 1.041 479 N CA 1.107 53.919 53.050 -0.395 0.000 0.900 479 N CB -0.269 37.805 38.487 -0.688 0.000 0.961 479 N HN 0.697 nan 8.380 nan 0.000 0.443 480 H N -0.649 118.432 119.070 0.018 0.000 2.481 480 H HA 0.460 5.795 4.556 1.298 0.000 0.291 480 H C 0.403 175.777 175.328 0.076 0.000 1.009 480 H CA 0.457 56.535 56.048 0.050 0.000 1.282 480 H CB 0.934 30.730 29.762 0.056 0.000 1.457 480 H HN 0.055 nan 8.280 nan 0.000 0.525 481 A N 0.763 123.743 122.820 0.266 0.000 2.566 481 A HA 0.512 5.611 4.320 1.298 0.000 0.297 481 A C -1.698 176.097 177.584 0.352 0.000 1.059 481 A CA -0.597 51.549 52.037 0.181 0.000 0.691 481 A CB 1.267 20.334 19.000 0.112 0.000 1.282 481 A HN 0.241 nan 8.150 nan 0.000 0.401 482 F N -1.153 118.875 119.950 0.130 0.000 2.719 482 F HA 0.825 6.131 4.527 1.298 0.000 0.309 482 F C -0.926 174.910 175.800 0.060 0.000 1.138 482 F CA -0.595 57.494 58.000 0.147 0.000 0.943 482 F CB 1.222 40.350 39.000 0.214 0.000 1.304 482 F HN 0.415 nan 8.300 nan 0.000 0.445 483 T N 3.459 118.150 114.554 0.227 0.000 2.841 483 T HA 0.634 5.763 4.350 1.298 0.000 0.285 483 T C -1.751 173.092 174.700 0.239 0.000 0.991 483 T CA -0.392 61.776 62.100 0.112 0.000 0.966 483 T CB 1.481 70.333 68.868 -0.027 0.000 0.962 483 T HN 0.770 nan 8.240 nan 0.000 0.438 484 L N 5.159 126.495 121.223 0.190 0.000 2.325 484 L HA 0.789 5.908 4.340 1.298 0.000 0.281 484 L C -1.118 175.752 176.870 -0.000 0.000 1.004 484 L CA -0.476 54.381 54.840 0.028 0.000 0.823 484 L CB 1.315 43.307 42.059 -0.111 0.000 1.236 484 L HN 0.461 nan 8.230 nan 0.000 0.415 485 V N 3.869 123.785 119.914 0.004 0.000 2.769 485 V HA 1.022 5.921 4.120 1.298 0.000 0.312 485 V C -0.198 175.868 176.094 -0.047 0.000 1.061 485 V CA -0.212 62.057 62.300 -0.053 0.000 0.931 485 V CB 1.377 33.212 31.823 0.021 0.000 1.010 485 V HN 1.008 nan 8.190 nan 0.000 0.433 486 A N 2.179 124.933 122.820 -0.111 0.000 2.608 486 A HA 0.808 5.907 4.320 1.298 0.000 0.292 486 A C -0.820 176.769 177.584 0.008 0.000 1.066 486 A CA -0.540 51.494 52.037 -0.005 0.000 0.676 486 A CB 1.807 20.817 19.000 0.017 0.000 1.277 486 A HN 0.637 nan 8.150 nan 0.000 0.413 487 S N 0.209 115.983 115.700 0.122 0.000 2.442 487 S HA 0.643 5.892 4.470 1.298 0.000 0.297 487 S C -0.210 174.474 174.600 0.140 0.000 1.131 487 S CA -0.227 58.068 58.200 0.158 0.000 1.092 487 S CB 1.064 64.382 63.200 0.196 0.000 0.998 487 S HN 1.810 nan 8.310 nan 0.000 0.478 488 V N 1.354 121.347 119.914 0.132 0.000 2.735 488 V HA 0.874 5.773 4.120 1.298 0.000 0.310 488 V C -0.604 175.548 176.094 0.096 0.000 1.061 488 V CA -0.437 61.922 62.300 0.098 0.000 0.913 488 V CB 1.957 33.814 31.823 0.056 0.000 1.005 488 V HN 0.665 nan 8.190 nan 0.000 0.428 489 T N 5.951 120.490 114.554 -0.025 0.000 2.881 489 T HA 0.616 5.745 4.350 1.298 0.000 0.291 489 T C -0.377 174.090 174.700 -0.388 0.000 0.990 489 T CA -0.107 61.921 62.100 -0.120 0.000 0.976 489 T CB 1.114 69.919 68.868 -0.105 0.000 0.970 489 T HN 0.699 nan 8.240 nan 0.000 0.438 490 I N 3.676 124.039 120.570 -0.345 0.000 2.342 490 I HA 0.247 5.196 4.170 1.298 0.000 0.291 490 I C 1.046 177.000 176.117 -0.272 0.000 1.010 490 I CA -0.605 60.410 61.300 -0.473 0.000 1.308 490 I CB 0.913 38.474 38.000 -0.732 0.000 1.400 490 I HN 0.748 nan 8.210 nan 0.000 0.488 491 H N 4.458 123.534 119.070 0.010 0.000 2.592 491 H HA 0.359 5.694 4.556 1.298 0.000 0.265 491 H C -0.200 175.187 175.328 0.099 0.000 0.955 491 H CA 0.321 56.407 56.048 0.064 0.000 1.175 491 H CB 0.592 30.384 29.762 0.051 0.000 1.433 491 H HN 0.577 nan 8.280 nan 0.000 0.537 492 E N 0.281 120.601 120.200 0.201 0.000 2.352 492 E HA 0.267 5.396 4.350 1.298 0.000 0.280 492 E C -1.042 175.707 176.600 0.247 0.000 0.930 492 E CA -0.536 55.987 56.400 0.205 0.000 0.765 492 E CB 3.355 33.158 29.700 0.171 0.000 1.219 492 E HN -0.179 nan 8.360 nan 0.000 0.434 493 V N 4.113 124.174 119.914 0.244 0.000 2.572 493 V HA 0.163 5.062 4.120 1.298 0.000 0.291 493 V C -1.707 174.492 176.094 0.174 0.000 1.039 493 V CA -0.836 61.609 62.300 0.240 0.000 1.055 493 V CB 0.021 31.913 31.823 0.115 0.000 0.969 493 V HN 0.570 nan 8.190 nan 0.000 0.482 494 P HA 0.327 nan 4.420 nan 0.000 0.278 494 P C 0.167 177.475 177.300 0.014 0.000 1.258 494 P CA -0.668 62.462 63.100 0.050 0.000 0.811 494 P CB 1.272 32.908 31.700 -0.107 0.000 1.063 495 K N -0.381 120.019 120.400 -0.001 0.000 2.296 495 K HA 0.184 5.283 4.320 1.298 0.000 0.200 495 K C 1.157 177.747 176.600 -0.016 0.000 1.048 495 K CA 0.801 57.088 56.287 -0.000 0.000 0.966 495 K CB -0.065 32.438 32.500 0.005 0.000 0.754 495 K HN 0.684 nan 8.250 nan 0.000 0.466 496 G N -0.145 108.629 108.800 -0.043 0.000 2.608 496 G HA2 0.486 5.225 3.960 1.298 0.000 0.291 496 G HA3 0.486 5.225 3.960 1.298 0.000 0.291 496 G C -1.612 173.220 174.900 -0.114 0.000 1.425 496 G CA -0.587 44.481 45.100 -0.054 0.000 0.787 496 G HN 0.091 nan 8.290 nan 0.000 0.484 497 A N 0.046 122.807 122.820 -0.100 0.000 2.584 497 A HA 0.520 5.619 4.320 1.298 0.000 0.239 497 A C 0.612 178.054 177.584 -0.238 0.000 1.043 497 A CA 0.946 52.889 52.037 -0.157 0.000 0.756 497 A CB -0.199 18.760 19.000 -0.067 0.000 0.963 497 A HN 1.242 nan 8.150 nan 0.000 0.511 498 S N 3.740 119.155 115.700 -0.475 0.000 2.548 498 S HA 0.732 5.981 4.470 1.298 0.000 0.286 498 S C -2.843 171.511 174.600 -0.411 0.000 1.098 498 S CA -0.950 56.963 58.200 -0.479 0.000 0.930 498 S CB 2.192 65.031 63.200 -0.601 0.000 1.070 498 S HN 0.704 nan 8.310 nan 0.000 0.480 499 P HA 0.390 nan 4.420 nan 0.000 0.281 499 P C -0.293 177.031 177.300 0.040 0.000 1.249 499 P CA -0.461 62.521 63.100 -0.196 0.000 0.810 499 P CB 1.156 32.430 31.700 -0.710 0.000 1.008 500 L N 0.802 122.115 121.223 0.151 0.000 2.694 500 L HA 0.374 5.493 4.340 1.298 0.000 0.228 500 L C 0.403 177.307 176.870 0.058 0.000 1.048 500 L CA 0.269 55.178 54.840 0.115 0.000 0.887 500 L CB 0.358 42.474 42.059 0.096 0.000 1.265 500 L HN 0.263 nan 8.230 nan 0.000 0.492 501 L N -0.758 120.483 121.223 0.030 0.000 2.700 501 L HA 0.704 5.823 4.340 1.298 0.000 0.255 501 L C -1.075 175.549 176.870 -0.411 0.000 0.933 501 L CA 0.083 54.812 54.840 -0.186 0.000 0.920 501 L CB 1.879 43.875 42.059 -0.106 0.000 1.472 501 L HN 0.010 nan 8.230 nan 0.000 0.426 502 G N 2.111 110.382 108.800 -0.883 0.000 2.342 502 G HA2 0.730 5.469 3.960 1.298 0.000 0.297 502 G HA3 0.730 5.469 3.960 1.298 0.000 0.297 502 G C -2.106 172.542 174.900 -0.420 0.000 1.313 502 G CA -0.137 44.588 45.100 -0.625 0.000 0.830 502 G HN 1.028 nan 8.290 nan 0.000 0.506 503 A N -0.104 122.671 122.820 -0.075 0.000 2.304 503 A HA 0.821 5.920 4.320 1.298 0.000 0.314 503 A C 0.070 177.597 177.584 -0.095 0.000 1.187 503 A CA 0.087 52.042 52.037 -0.137 0.000 0.810 503 A CB 1.382 20.299 19.000 -0.139 0.000 1.183 503 A HN 1.664 nan 8.150 nan 0.000 0.487 504 S N 1.924 117.483 115.700 -0.236 0.000 2.541 504 S HA 0.548 5.797 4.470 1.298 0.000 0.283 504 S C 0.706 175.140 174.600 -0.276 0.000 1.196 504 S CA -0.651 57.419 58.200 -0.217 0.000 1.062 504 S CB 0.532 63.445 63.200 -0.478 0.000 1.009 504 S HN 0.598 nan 8.310 nan 0.000 0.502 505 L N 2.297 123.426 121.223 -0.157 0.000 2.477 505 L HA 0.254 5.373 4.340 1.298 0.000 0.220 505 L C 0.269 177.078 176.870 -0.100 0.000 1.106 505 L CA 0.069 54.830 54.840 -0.132 0.000 0.851 505 L CB -0.155 41.852 42.059 -0.086 0.000 0.994 505 L HN 0.682 nan 8.230 nan 0.000 0.462 506 D N -2.572 117.777 120.400 -0.085 0.000 2.553 506 D HA 0.112 5.531 4.640 1.298 0.000 0.249 506 D C 0.968 177.295 176.300 0.046 0.000 1.062 506 D CA -0.056 53.923 54.000 -0.036 0.000 1.085 506 D CB 0.737 41.511 40.800 -0.043 0.000 1.350 506 D HN -0.129 nan 8.370 nan 0.000 0.575 507 S N -0.833 114.900 115.700 0.055 0.000 2.428 507 S HA -0.152 5.097 4.470 1.298 0.000 0.230 507 S C 1.716 176.380 174.600 0.107 0.000 1.014 507 S CA 1.286 59.548 58.200 0.103 0.000 0.957 507 S CB -0.810 62.399 63.200 0.015 0.000 0.784 507 S HN 0.577 nan 8.310 nan 0.000 0.499 508 S N 0.450 116.152 115.700 0.004 0.000 2.439 508 S HA 0.456 5.705 4.470 1.298 0.000 0.224 508 S C 1.752 176.212 174.600 -0.233 0.000 1.029 508 S CA 0.698 58.830 58.200 -0.113 0.000 0.946 508 S CB -0.510 62.586 63.200 -0.172 0.000 0.797 508 S HN 1.498 nan 8.310 nan 0.000 0.504 509 G N 0.119 108.813 108.800 -0.176 0.000 2.179 509 G HA2 -0.145 4.594 3.960 1.298 0.000 0.220 509 G HA3 -0.145 4.594 3.960 1.298 0.000 0.220 509 G C 0.939 175.619 174.900 -0.367 0.000 0.990 509 G CA 0.140 45.057 45.100 -0.305 0.000 0.646 509 G HN 0.958 nan 8.290 nan 0.000 0.517 510 G N -0.029 108.585 108.800 -0.309 0.000 2.408 510 G HA2 0.122 4.861 3.960 1.298 0.000 0.217 510 G HA3 0.122 4.861 3.960 1.298 0.000 0.217 510 G C 0.770 175.609 174.900 -0.102 0.000 1.150 510 G CA 1.253 46.223 45.100 -0.217 0.000 0.776 510 G HN 0.576 nan 8.290 nan 0.000 0.542 511 K N 0.970 121.322 120.400 -0.080 0.000 2.263 511 K HA 0.386 5.485 4.320 1.298 0.000 0.272 511 K C -0.652 175.935 176.600 -0.021 0.000 1.033 511 K CA -0.401 55.862 56.287 -0.041 0.000 0.884 511 K CB 0.586 33.060 32.500 -0.043 0.000 1.107 511 K HN 0.024 nan 8.250 nan 0.000 0.460 512 K N 3.675 124.085 120.400 0.016 0.000 2.203 512 K HA 0.199 5.298 4.320 1.298 0.000 0.251 512 K C 0.514 177.137 176.600 0.039 0.000 0.944 512 K CA -0.700 55.621 56.287 0.056 0.000 0.829 512 K CB 1.743 34.314 32.500 0.117 0.000 1.125 512 K HN 0.329 nan 8.250 nan 0.000 0.430 513 L N 2.269 123.516 121.223 0.039 0.000 2.145 513 L HA 0.287 5.406 4.340 1.298 0.000 0.201 513 L C -0.411 176.510 176.870 0.085 0.000 1.075 513 L CA 1.290 56.161 54.840 0.050 0.000 0.773 513 L CB 0.271 42.360 42.059 0.049 0.000 0.936 513 L HN 0.578 nan 8.230 nan 0.000 0.451 514 L N -0.710 120.574 121.223 0.102 0.000 2.592 514 L HA 0.749 5.868 4.340 1.298 0.000 0.258 514 L C -0.802 176.102 176.870 0.057 0.000 0.926 514 L CA 0.463 55.346 54.840 0.071 0.000 0.885 514 L CB 1.620 43.753 42.059 0.124 0.000 1.380 514 L HN 0.147 nan 8.230 nan 0.000 0.415 515 G N 2.657 111.440 108.800 -0.029 0.000 2.576 515 G HA2 0.577 5.316 3.960 1.298 0.000 0.290 515 G HA3 0.577 5.316 3.960 1.298 0.000 0.290 515 G C -2.741 172.124 174.900 -0.058 0.000 1.442 515 G CA -0.625 44.479 45.100 0.007 0.000 0.792 515 G HN 0.820 nan 8.290 nan 0.000 0.491 516 L N 0.520 121.738 121.223 -0.009 0.000 2.381 516 L HA 0.868 5.987 4.340 1.298 0.000 0.274 516 L C -0.180 176.746 176.870 0.093 0.000 0.988 516 L CA -0.293 54.539 54.840 -0.014 0.000 0.824 516 L CB 1.904 43.907 42.059 -0.093 0.000 1.263 516 L HN 0.584 nan 8.230 nan 0.000 0.410 517 S N 2.635 118.409 115.700 0.124 0.000 2.715 517 S HA 0.816 6.065 4.470 1.298 0.000 0.307 517 S C -1.594 173.157 174.600 0.252 0.000 1.119 517 S CA -0.328 57.951 58.200 0.131 0.000 0.937 517 S CB 1.676 64.892 63.200 0.027 0.000 1.150 517 S HN 0.571 nan 8.310 nan 0.000 0.521 518 Y N -0.225 120.093 120.300 0.030 0.000 2.534 518 Y HA 0.782 6.111 4.550 1.298 0.000 0.345 518 Y C -1.073 174.863 175.900 0.060 0.000 1.031 518 Y CA -1.238 56.858 58.100 -0.006 0.000 1.022 518 Y CB 0.869 39.055 38.460 -0.456 0.000 1.292 518 Y HN 0.652 nan 8.280 nan 0.000 0.459 519 D N 0.715 121.247 120.400 0.220 0.000 2.497 519 D HA 0.233 5.652 4.640 1.298 0.000 0.243 519 D C 0.402 176.766 176.300 0.107 0.000 1.039 519 D CA -1.060 52.984 54.000 0.073 0.000 1.052 519 D CB 1.507 42.337 40.800 0.049 0.000 1.344 519 D HN 0.735 nan 8.370 nan 0.000 0.553 520 K N -0.412 119.995 120.400 0.011 0.000 2.442 520 K HA -0.056 5.043 4.320 1.298 0.000 0.198 520 K C 0.870 177.424 176.600 -0.077 0.000 1.042 520 K CA 0.683 56.956 56.287 -0.024 0.000 0.958 520 K CB -0.084 32.410 32.500 -0.010 0.000 0.766 520 K HN 0.252 nan 8.250 nan 0.000 0.474 521 R N 0.440 120.904 120.500 -0.060 0.000 2.426 521 R HA 0.123 5.242 4.340 1.298 0.000 0.263 521 R C -0.460 175.757 176.300 -0.138 0.000 0.961 521 R CA -0.099 55.966 56.100 -0.057 0.000 1.086 521 R CB -0.208 30.077 30.300 -0.026 0.000 1.186 521 R HN 0.351 nan 8.270 nan 0.000 0.537 522 H N -0.475 118.349 119.070 -0.410 0.000 2.903 522 H HA -0.177 5.158 4.556 1.298 0.000 0.285 522 H C -0.446 174.316 175.328 -0.943 0.000 1.231 522 H CA 0.811 56.156 56.048 -1.171 0.000 1.135 522 H CB -1.213 27.915 29.762 -1.056 0.000 1.328 522 H HN 0.452 nan 8.280 nan 0.000 0.388 523 Q N -0.728 118.944 119.800 -0.213 0.000 2.297 523 Q HA 0.327 5.446 4.340 1.298 0.000 0.269 523 Q C -0.051 176.089 176.000 0.233 0.000 1.051 523 Q CA -0.759 55.028 55.803 -0.028 0.000 0.869 523 Q CB 1.518 30.280 28.738 0.040 0.000 1.346 523 Q HN 0.185 nan 8.270 nan 0.000 0.457 524 W N 1.015 122.494 121.300 0.299 0.000 2.316 524 W HA 0.268 5.707 4.660 1.298 0.000 0.321 524 W C 0.096 176.681 176.519 0.109 0.000 1.203 524 W CA -0.364 57.095 57.345 0.189 0.000 1.214 524 W CB 0.910 30.425 29.460 0.092 0.000 1.169 524 W HN 0.299 nan 8.180 nan 0.000 0.561 525 Q N 4.291 124.288 119.800 0.328 0.000 2.607 525 Q HA 0.202 5.321 4.340 1.298 0.000 0.247 525 Q C -2.288 173.759 176.000 0.079 0.000 1.033 525 Q CA -1.926 53.978 55.803 0.168 0.000 0.769 525 Q CB 1.379 30.184 28.738 0.112 0.000 1.169 525 Q HN 0.031 nan 8.270 nan 0.000 0.508 526 P HA 0.153 nan 4.420 nan 0.000 0.276 526 P C -0.523 176.572 177.300 -0.341 0.000 1.235 526 P CA 0.089 63.056 63.100 -0.221 0.000 0.772 526 P CB 1.021 32.556 31.700 -0.274 0.000 0.871 527 I N 4.490 124.832 120.570 -0.380 0.000 2.378 527 I HA 0.278 5.227 4.170 1.298 0.000 0.291 527 I C -0.265 175.629 176.117 -0.371 0.000 0.992 527 I CA -0.834 60.321 61.300 -0.242 0.000 1.154 527 I CB 0.930 38.897 38.000 -0.054 0.000 1.315 527 I HN 0.267 nan 8.210 nan 0.000 0.448 528 Y N 5.045 125.362 120.300 0.028 0.000 2.575 528 Y HA 0.563 5.892 4.550 1.298 0.000 0.326 528 Y C 1.055 176.964 175.900 0.015 0.000 0.979 528 Y CA -0.420 57.689 58.100 0.015 0.000 1.286 528 Y CB 1.145 39.603 38.460 -0.003 0.000 1.093 528 Y HN 0.889 nan 8.280 nan 0.000 0.501 529 G N 1.809 110.688 108.800 0.131 0.000 2.622 529 G HA2 -0.397 4.342 3.960 1.298 0.000 0.307 529 G HA3 -0.397 4.342 3.960 1.298 0.000 0.307 529 G C 1.108 176.047 174.900 0.065 0.000 1.226 529 G CA 0.700 45.849 45.100 0.081 0.000 0.997 529 G HN 0.998 nan 8.290 nan 0.000 0.551 530 S N -0.612 115.119 115.700 0.051 0.000 2.597 530 S HA 0.430 5.678 4.470 1.298 0.000 0.224 530 S C 0.813 175.442 174.600 0.048 0.000 0.955 530 S CA 1.137 59.360 58.200 0.039 0.000 0.933 530 S CB 0.204 63.416 63.200 0.021 0.000 0.788 530 S HN 0.901 nan 8.310 nan 0.000 0.488 531 T N 5.312 119.910 114.554 0.073 0.000 2.888 531 T HA 0.301 5.430 4.350 1.298 0.000 0.301 531 T C -2.451 172.299 174.700 0.082 0.000 1.001 531 T CA -0.609 61.537 62.100 0.076 0.000 1.147 531 T CB 0.436 69.364 68.868 0.099 0.000 0.931 531 T HN 0.263 nan 8.240 nan 0.000 0.541 532 P HA 0.135 nan 4.420 nan 0.000 0.266 532 P C -0.670 176.677 177.300 0.079 0.000 1.195 532 P CA -0.337 62.796 63.100 0.055 0.000 0.768 532 P CB 0.338 32.061 31.700 0.038 0.000 0.838 533 V N 3.381 123.339 119.914 0.074 0.000 2.583 533 V HA 0.201 5.099 4.120 1.298 0.000 0.287 533 V C 0.616 176.760 176.094 0.083 0.000 1.051 533 V CA 0.313 62.667 62.300 0.089 0.000 1.010 533 V CB 1.011 32.875 31.823 0.068 0.000 0.988 533 V HN 0.529 nan 8.190 nan 0.000 0.478 534 T N 7.001 121.618 114.554 0.106 0.000 2.842 534 T HA 0.391 5.520 4.350 1.298 0.000 0.308 534 T C -2.486 172.278 174.700 0.107 0.000 1.041 534 T CA -0.963 61.192 62.100 0.092 0.000 0.964 534 T CB 1.366 70.287 68.868 0.089 0.000 0.972 534 T HN 0.466 nan 8.240 nan 0.000 0.460 535 P HA 0.380 nan 4.420 nan 0.000 0.269 535 P C -0.221 177.151 177.300 0.120 0.000 1.209 535 P CA -0.085 63.083 63.100 0.113 0.000 0.776 535 P CB 0.663 32.414 31.700 0.086 0.000 0.876 536 T N 0.181 114.834 114.554 0.164 0.000 2.802 536 T HA 0.574 5.703 4.350 1.298 0.000 0.311 536 T C -0.124 174.706 174.700 0.217 0.000 1.405 536 T CA 0.479 62.673 62.100 0.157 0.000 1.016 536 T CB 0.627 69.586 68.868 0.152 0.000 1.352 536 T HN 0.746 nan 8.240 nan 0.000 0.498 537 G N 1.837 110.742 108.800 0.175 0.000 2.601 537 G HA2 0.077 4.816 3.960 1.298 0.000 0.261 537 G HA3 0.077 4.816 3.960 1.298 0.000 0.261 537 G C -0.103 174.853 174.900 0.095 0.000 1.289 537 G CA 0.256 45.479 45.100 0.205 0.000 0.920 537 G HN 1.535 nan 8.290 nan 0.000 0.571 538 S N -0.575 115.161 115.700 0.061 0.000 2.550 538 S HA 0.748 5.997 4.470 1.298 0.000 0.270 538 S C -1.197 173.283 174.600 -0.199 0.000 1.145 538 S CA 0.302 58.408 58.200 -0.158 0.000 0.852 538 S CB 1.021 64.170 63.200 -0.085 0.000 1.119 538 S HN 1.647 nan 8.310 nan 0.000 0.465 539 W N 2.115 123.201 121.300 -0.358 0.000 3.083 539 W HA 0.722 6.161 4.660 1.298 0.000 0.333 539 W C -1.314 175.220 176.519 0.025 0.000 1.217 539 W CA -0.772 56.367 57.345 -0.344 0.000 1.170 539 W CB 0.601 29.349 29.460 -1.188 0.000 1.437 539 W HN 0.476 nan 8.180 nan 0.000 0.557 540 E N 2.995 123.558 120.200 0.605 0.000 2.256 540 E HA 0.296 5.425 4.350 1.298 0.000 0.267 540 E C 0.047 177.010 176.600 0.605 0.000 0.892 540 E CA -1.171 55.483 56.400 0.423 0.000 0.775 540 E CB 2.964 32.811 29.700 0.244 0.000 1.207 540 E HN 0.591 nan 8.360 nan 0.000 0.420 541 M N -0.460 119.425 119.600 0.474 0.000 2.243 541 M HA 0.378 5.637 4.480 1.298 0.000 0.341 541 M C 0.812 177.258 176.300 0.242 0.000 1.130 541 M CA 1.220 56.758 55.300 0.397 0.000 1.162 541 M CB 0.446 33.257 32.600 0.352 0.000 1.497 541 M HN 0.685 nan 8.290 nan 0.000 0.456 542 G N 2.364 111.273 108.800 0.182 0.000 2.234 542 G HA2 -0.322 4.417 3.960 1.298 0.000 0.260 542 G HA3 -0.322 4.417 3.960 1.298 0.000 0.260 542 G C 0.050 174.997 174.900 0.078 0.000 0.987 542 G CA 0.716 45.898 45.100 0.137 0.000 0.625 542 G HN 0.966 nan 8.290 nan 0.000 0.532 543 K N 0.682 121.121 120.400 0.064 0.000 2.174 543 K HA 0.565 5.664 4.320 1.298 0.000 0.275 543 K C 0.478 176.942 176.600 -0.227 0.000 1.015 543 K CA -0.801 55.423 56.287 -0.104 0.000 0.933 543 K CB 0.470 32.845 32.500 -0.208 0.000 1.025 543 K HN 0.235 nan 8.250 nan 0.000 0.463 544 R N 3.531 123.912 120.500 -0.197 0.000 2.234 544 R HA 0.162 5.281 4.340 1.298 0.000 0.324 544 R C -1.307 174.894 176.300 -0.165 0.000 1.054 544 R CA -0.171 55.875 56.100 -0.089 0.000 0.912 544 R CB 0.329 30.634 30.300 0.009 0.000 1.030 544 R HN 0.546 nan 8.270 nan 0.000 0.455 545 Y N 2.193 122.598 120.300 0.175 0.000 2.420 545 Y HA 0.227 5.556 4.550 1.298 0.000 0.334 545 Y C 0.281 176.292 175.900 0.185 0.000 1.094 545 Y CA -0.670 57.554 58.100 0.207 0.000 1.126 545 Y CB 1.435 40.035 38.460 0.234 0.000 1.217 545 Y HN 0.483 nan 8.280 nan 0.000 0.462 546 H N 2.949 122.175 119.070 0.261 0.000 2.604 546 H HA 0.501 5.836 4.556 1.298 0.000 0.306 546 H C -1.435 173.922 175.328 0.048 0.000 1.075 546 H CA -0.333 55.820 56.048 0.175 0.000 1.357 546 H CB 0.846 30.786 29.762 0.295 0.000 1.426 546 H HN 0.457 nan 8.280 nan 0.000 0.470 547 V N 6.416 126.118 119.914 -0.353 0.000 2.495 547 V HA 0.277 5.176 4.120 1.298 0.000 0.298 547 V C -0.310 175.575 176.094 -0.349 0.000 1.031 547 V CA -0.742 61.371 62.300 -0.312 0.000 0.871 547 V CB 1.792 33.471 31.823 -0.240 0.000 0.988 547 V HN 0.502 nan 8.190 nan 0.000 0.432 548 V N 6.042 125.841 119.914 -0.191 0.000 2.577 548 V HA 0.515 5.414 4.120 1.298 0.000 0.303 548 V C -0.562 175.545 176.094 0.021 0.000 1.042 548 V CA -0.502 61.733 62.300 -0.107 0.000 0.872 548 V CB 1.944 33.692 31.823 -0.126 0.000 0.998 548 V HN 0.672 nan 8.190 nan 0.000 0.423 549 L N 4.739 125.967 121.223 0.009 0.000 2.313 549 L HA 0.772 5.891 4.340 1.298 0.000 0.283 549 L C 0.197 177.050 176.870 -0.028 0.000 1.013 549 L CA -0.354 54.507 54.840 0.034 0.000 0.816 549 L CB 1.927 44.036 42.059 0.084 0.000 1.236 549 L HN 0.777 nan 8.230 nan 0.000 0.419 550 T N 0.853 115.368 114.554 -0.064 0.000 2.863 550 T HA 0.713 5.842 4.350 1.298 0.000 0.285 550 T C -0.509 173.992 174.700 -0.331 0.000 1.009 550 T CA -0.725 61.245 62.100 -0.216 0.000 0.989 550 T CB 2.403 71.232 68.868 -0.065 0.000 1.004 550 T HN 0.472 nan 8.240 nan 0.000 0.455 551 M N 2.637 121.896 119.600 -0.568 0.000 2.224 551 M HA 0.689 5.948 4.480 1.298 0.000 0.281 551 M C -1.827 174.313 176.300 -0.266 0.000 1.025 551 M CA -0.384 54.662 55.300 -0.422 0.000 0.954 551 M CB 1.291 33.533 32.600 -0.596 0.000 1.639 551 M HN 1.187 nan 8.290 nan 0.000 0.461 552 A N 3.915 126.660 122.820 -0.125 0.000 2.606 552 A HA 0.681 5.780 4.320 1.298 0.000 0.293 552 A C -0.132 177.435 177.584 -0.028 0.000 1.082 552 A CA -0.491 51.513 52.037 -0.055 0.000 0.685 552 A CB 1.085 20.058 19.000 -0.045 0.000 1.284 552 A HN 0.875 nan 8.150 nan 0.000 0.408 553 N N 0.922 119.622 118.700 -0.001 0.000 2.710 553 N HA -0.184 5.335 4.740 1.298 0.000 0.249 553 N C -0.018 175.491 175.510 -0.003 0.000 1.059 553 N CA 1.475 54.528 53.050 0.005 0.000 0.720 553 N CB -0.891 37.595 38.487 -0.002 0.000 0.983 553 N HN 0.864 nan 8.380 nan 0.000 0.544 554 K N -2.777 117.620 120.400 -0.005 0.000 3.472 554 K HA -0.212 4.887 4.320 1.298 0.000 0.315 554 K C 0.042 176.635 176.600 -0.012 0.000 1.320 554 K CA 1.220 57.502 56.287 -0.008 0.000 0.962 554 K CB -1.316 31.182 32.500 -0.003 0.000 1.251 554 K HN 0.486 nan 8.250 nan 0.000 0.443 555 I N 0.464 121.021 120.570 -0.022 0.000 2.493 555 I HA 0.397 5.346 4.170 1.298 0.000 0.298 555 I C 0.744 176.846 176.117 -0.024 0.000 0.998 555 I CA -0.690 60.596 61.300 -0.025 0.000 1.137 555 I CB 2.019 39.998 38.000 -0.034 0.000 1.310 555 I HN 0.079 nan 8.210 nan 0.000 0.445 556 G N 2.979 111.790 108.800 0.019 0.000 2.448 556 G HA2 0.717 5.456 3.960 1.298 0.000 0.324 556 G HA3 0.717 5.456 3.960 1.298 0.000 0.324 556 G C -1.177 173.785 174.900 0.105 0.000 1.203 556 G CA -0.335 44.798 45.100 0.056 0.000 0.954 556 G HN 0.526 nan 8.290 nan 0.000 0.480 557 S N -0.971 114.767 115.700 0.064 0.000 2.599 557 S HA 0.731 5.980 4.470 1.298 0.000 0.287 557 S C -0.895 173.699 174.600 -0.009 0.000 1.105 557 S CA -0.586 57.624 58.200 0.017 0.000 0.899 557 S CB 2.214 65.359 63.200 -0.092 0.000 1.100 557 S HN 0.576 nan 8.310 nan 0.000 0.482 558 V N 2.562 122.399 119.914 -0.127 0.000 2.525 558 V HA 0.484 5.383 4.120 1.298 0.000 0.299 558 V C -1.804 174.145 176.094 -0.242 0.000 1.034 558 V CA -0.608 61.615 62.300 -0.128 0.000 0.863 558 V CB 1.097 32.818 31.823 -0.170 0.000 0.999 558 V HN 0.863 nan 8.190 nan 0.000 0.423 559 Y N 4.520 124.727 120.300 -0.155 0.000 2.429 559 Y HA 0.683 6.011 4.550 1.298 0.000 0.342 559 Y C -0.032 175.722 175.900 -0.244 0.000 1.004 559 Y CA -1.209 56.796 58.100 -0.160 0.000 1.075 559 Y CB 1.851 40.245 38.460 -0.111 0.000 1.214 559 Y HN 0.334 nan 8.280 nan 0.000 0.455 560 I N 3.040 123.548 120.570 -0.104 0.000 2.418 560 I HA 0.200 5.149 4.170 1.298 0.000 0.287 560 I C -0.524 175.522 176.117 -0.118 0.000 1.008 560 I CA -0.898 60.294 61.300 -0.180 0.000 1.104 560 I CB 1.440 39.233 38.000 -0.345 0.000 1.264 560 I HN 0.725 nan 8.210 nan 0.000 0.438 561 D N 5.223 125.536 120.400 -0.145 0.000 2.689 561 D HA -0.172 5.247 4.640 1.298 0.000 0.237 561 D C 1.270 176.931 176.300 -1.064 0.000 1.148 561 D CA 1.636 55.224 54.000 -0.686 0.000 0.656 561 D CB -0.921 39.658 40.800 -0.368 0.000 1.050 561 D HN 1.140 nan 8.370 nan 0.000 0.426 562 G N -0.772 107.741 108.800 -0.479 0.000 2.168 562 G HA2 -0.325 4.414 3.960 1.298 0.000 0.263 562 G HA3 -0.325 4.414 3.960 1.298 0.000 0.263 562 G C -0.048 174.847 174.900 -0.008 0.000 0.977 562 G CA 0.677 45.639 45.100 -0.231 0.000 0.659 562 G HN 0.442 nan 8.290 nan 0.000 0.533 563 E N 0.357 120.579 120.200 0.038 0.000 2.248 563 E HA 0.408 5.537 4.350 1.298 0.000 0.267 563 E C -2.797 173.828 176.600 0.042 0.000 0.877 563 E CA -2.095 54.361 56.400 0.093 0.000 0.759 563 E CB 2.420 32.120 29.700 0.000 0.000 1.182 563 E HN 0.072 nan 8.360 nan 0.000 0.418 564 P HA 0.078 nan 4.420 nan 0.000 0.268 564 P C 0.080 177.255 177.300 -0.209 0.000 1.204 564 P CA 0.007 62.858 63.100 -0.416 0.000 0.768 564 P CB 0.517 31.975 31.700 -0.404 0.000 0.842 565 L N 2.790 123.895 121.223 -0.196 0.000 2.453 565 L HA 0.065 5.184 4.340 1.298 0.000 0.272 565 L C 1.371 178.219 176.870 -0.037 0.000 1.182 565 L CA -0.295 54.504 54.840 -0.069 0.000 0.858 565 L CB -0.165 41.872 42.059 -0.037 0.000 1.120 565 L HN 0.493 nan 8.230 nan 0.000 0.474 566 E N 1.908 122.108 120.200 0.000 0.000 2.529 566 E HA 0.209 5.338 4.350 1.298 0.000 0.259 566 E C 0.936 177.534 176.600 -0.003 0.000 0.966 566 E CA 0.297 56.693 56.400 -0.007 0.000 0.937 566 E CB 0.284 29.992 29.700 0.014 0.000 0.923 566 E HN 0.815 nan 8.360 nan 0.000 0.468 567 G N 2.208 110.976 108.800 -0.054 0.000 2.175 567 G HA2 -0.311 4.428 3.960 1.298 0.000 0.244 567 G HA3 -0.311 4.428 3.960 1.298 0.000 0.244 567 G C 0.363 175.124 174.900 -0.232 0.000 0.982 567 G CA 0.076 45.109 45.100 -0.111 0.000 0.641 567 G HN 0.673 nan 8.290 nan 0.000 0.527 568 S N -0.260 115.353 115.700 -0.144 0.000 2.585 568 S HA 0.521 5.770 4.470 1.298 0.000 0.273 568 S C 1.417 175.881 174.600 -0.228 0.000 1.339 568 S CA 1.552 59.660 58.200 -0.153 0.000 1.028 568 S CB 0.802 63.884 63.200 -0.197 0.000 0.906 568 S HN 2.150 nan 8.310 nan 0.000 0.528 569 G N 2.217 110.894 108.800 -0.205 0.000 2.167 569 G HA2 -0.143 4.596 3.960 1.298 0.000 0.194 569 G HA3 -0.143 4.596 3.960 1.298 0.000 0.194 569 G C -0.377 174.405 174.900 -0.197 0.000 1.027 569 G CA -0.293 44.709 45.100 -0.163 0.000 0.717 569 G HN 0.659 nan 8.290 nan 0.000 0.501 570 Q N 0.196 119.822 119.800 -0.291 0.000 2.226 570 Q HA 0.595 5.714 4.340 1.298 0.000 0.256 570 Q C 0.056 175.986 176.000 -0.116 0.000 0.962 570 Q CA -0.612 55.037 55.803 -0.258 0.000 0.887 570 Q CB 1.364 29.823 28.738 -0.465 0.000 1.282 570 Q HN 0.185 nan 8.270 nan 0.000 0.449 571 T N 1.162 115.671 114.554 -0.076 0.000 2.888 571 T HA 0.096 5.225 4.350 1.298 0.000 0.301 571 T C 0.995 175.697 174.700 0.004 0.000 1.001 571 T CA -0.092 61.991 62.100 -0.029 0.000 1.147 571 T CB 0.374 69.226 68.868 -0.027 0.000 0.931 571 T HN 0.565 nan 8.240 nan 0.000 0.541 572 V N 0.985 120.914 119.914 0.024 0.000 3.502 572 V HA 0.430 5.329 4.120 1.298 0.000 0.288 572 V C 0.172 176.281 176.094 0.026 0.000 1.461 572 V CA -0.231 62.100 62.300 0.051 0.000 1.029 572 V CB 0.218 32.089 31.823 0.081 0.000 0.843 572 V HN 0.515 nan 8.190 nan 0.000 0.438 573 V N 2.395 122.314 119.914 0.009 0.000 2.525 573 V HA 0.536 5.435 4.120 1.298 0.000 0.299 573 V C -2.482 173.609 176.094 -0.004 0.000 1.034 573 V CA -1.725 60.573 62.300 -0.003 0.000 0.863 573 V CB 2.007 33.821 31.823 -0.015 0.000 0.999 573 V HN 0.219 nan 8.190 nan 0.000 0.423 574 P HA 0.064 nan 4.420 nan 0.000 0.269 574 P C 0.189 177.487 177.300 -0.002 0.000 1.211 574 P CA 0.086 63.184 63.100 -0.003 0.000 0.781 574 P CB 0.674 32.372 31.700 -0.004 0.000 0.877 575 D N 0.643 121.043 120.400 0.000 0.000 2.234 575 D HA -0.083 5.335 4.640 1.298 0.000 0.205 575 D C 1.928 178.233 176.300 0.009 0.000 0.962 575 D CA 1.481 55.483 54.000 0.004 0.000 0.855 575 D CB -0.335 40.467 40.800 0.004 0.000 0.951 575 D HN 0.565 nan 8.370 nan 0.000 0.500 576 E N 1.328 121.533 120.200 0.008 0.000 2.060 576 E HA 0.066 5.194 4.350 1.298 0.000 0.189 576 E C 1.658 178.265 176.600 0.012 0.000 0.974 576 E CA 0.923 57.331 56.400 0.013 0.000 0.808 576 E CB -1.028 28.679 29.700 0.012 0.000 0.768 576 E HN 0.382 nan 8.360 nan 0.000 0.453 577 R N 0.620 121.122 120.500 0.003 0.000 2.623 577 R HA 0.415 5.534 4.340 1.298 0.000 0.271 577 R C 0.310 176.600 176.300 -0.017 0.000 1.043 577 R CA 0.555 56.652 56.100 -0.005 0.000 1.083 577 R CB -0.605 29.687 30.300 -0.013 0.000 0.974 577 R HN 0.334 nan 8.270 nan 0.000 0.436 578 T N 4.920 119.459 114.554 -0.025 0.000 2.771 578 T HA 0.498 5.627 4.350 1.298 0.000 0.281 578 T C -2.134 172.503 174.700 -0.104 0.000 0.982 578 T CA -0.917 61.141 62.100 -0.071 0.000 0.978 578 T CB 1.578 70.426 68.868 -0.034 0.000 0.930 578 T HN 0.674 nan 8.240 nan 0.000 0.447 579 P HA 0.330 nan 4.420 nan 0.000 0.272 579 P C -0.672 176.514 177.300 -0.190 0.000 1.230 579 P CA -0.342 62.667 63.100 -0.151 0.000 0.788 579 P CB 0.490 32.096 31.700 -0.157 0.000 0.949 580 D N 1.058 121.362 120.400 -0.160 0.000 2.443 580 D HA 0.246 5.664 4.640 1.298 0.000 0.281 580 D C -0.343 175.843 176.300 -0.190 0.000 1.210 580 D CA -0.412 53.488 54.000 -0.167 0.000 0.875 580 D CB -0.502 40.243 40.800 -0.091 0.000 1.125 580 D HN 0.172 nan 8.370 nan 0.000 0.503 581 I N 1.619 122.027 120.570 -0.271 0.000 2.741 581 I HA -0.101 4.848 4.170 1.298 0.000 0.288 581 I C 1.837 177.780 176.117 -0.291 0.000 1.192 581 I CA 0.256 61.358 61.300 -0.331 0.000 1.426 581 I CB 1.014 38.714 38.000 -0.501 0.000 1.367 581 I HN 0.228 nan 8.210 nan 0.000 0.563 582 S N 6.210 121.767 115.700 -0.237 0.000 2.371 582 S HA -0.072 5.177 4.470 1.298 0.000 0.224 582 S C 0.326 174.924 174.600 -0.003 0.000 1.029 582 S CA 0.919 59.073 58.200 -0.077 0.000 0.978 582 S CB -0.022 63.219 63.200 0.068 0.000 0.833 582 S HN 0.831 nan 8.310 nan 0.000 0.466 583 H N -2.799 116.123 119.070 -0.247 0.000 2.951 583 H HA 0.269 5.604 4.556 1.298 0.000 0.292 583 H C -1.795 173.350 175.328 -0.304 0.000 1.412 583 H CA -0.957 54.958 56.048 -0.222 0.000 1.206 583 H CB -0.449 29.316 29.762 0.004 0.000 1.862 583 H HN 0.179 nan 8.280 nan 0.000 0.502 584 F N 1.533 121.563 119.950 0.134 0.000 2.399 584 F HA 0.374 5.680 4.527 1.298 0.000 0.334 584 F C 0.040 176.012 175.800 0.288 0.000 1.097 584 F CA -0.884 57.137 58.000 0.034 0.000 1.076 584 F CB 1.089 40.102 39.000 0.022 0.000 1.162 584 F HN 0.446 nan 8.300 nan 0.000 0.495 585 Y N -0.113 120.420 120.300 0.389 0.000 2.387 585 Y HA 0.823 6.151 4.550 1.298 0.000 0.336 585 Y C -1.289 174.709 175.900 0.164 0.000 1.067 585 Y CA -1.672 56.604 58.100 0.294 0.000 1.114 585 Y CB 0.966 39.601 38.460 0.291 0.000 1.208 585 Y HN 0.284 nan 8.280 nan 0.000 0.458 586 V N 2.470 122.486 119.914 0.169 0.000 2.569 586 V HA 0.617 5.516 4.120 1.298 0.000 0.301 586 V C 0.504 176.487 176.094 -0.184 0.000 1.044 586 V CA -0.573 61.751 62.300 0.040 0.000 0.874 586 V CB 1.047 32.935 31.823 0.109 0.000 1.002 586 V HN 1.336 nan 8.190 nan 0.000 0.424 587 G N 2.810 111.513 108.800 -0.162 0.000 2.160 587 G HA2 0.253 4.992 3.960 1.298 0.000 0.251 587 G HA3 0.253 4.992 3.960 1.298 0.000 0.251 587 G C 0.685 175.347 174.900 -0.398 0.000 1.008 587 G CA 0.340 45.222 45.100 -0.363 0.000 0.724 587 G HN 2.362 nan 8.290 nan 0.000 0.514 588 G N -2.637 106.033 108.800 -0.217 0.000 2.369 588 G HA2 0.344 5.083 3.960 1.298 0.000 0.307 588 G HA3 0.344 5.083 3.960 1.298 0.000 0.307 588 G C -0.093 174.713 174.900 -0.157 0.000 1.327 588 G CA 0.050 45.018 45.100 -0.221 0.000 0.963 588 G HN 0.546 nan 8.290 nan 0.000 0.590 589 Y N 0.490 120.752 120.300 -0.063 0.000 2.466 589 Y HA 0.303 5.632 4.550 1.298 0.000 0.272 589 Y C 1.954 177.848 175.900 -0.010 0.000 1.169 589 Y CA 0.525 58.576 58.100 -0.081 0.000 1.285 589 Y CB 0.431 38.796 38.460 -0.158 0.000 1.078 589 Y HN 0.580 nan 8.280 nan 0.000 0.523 590 K N 1.524 121.988 120.400 0.108 0.000 3.012 590 K HA -0.231 4.868 4.320 1.298 0.000 0.259 590 K C -1.234 175.403 176.600 0.061 0.000 0.989 590 K CA 0.385 56.714 56.287 0.071 0.000 0.728 590 K CB -0.530 32.007 32.500 0.061 0.000 1.260 590 K HN 0.170 nan 8.250 nan 0.000 0.480 591 R N 0.049 120.597 120.500 0.080 0.000 2.502 591 R HA 0.095 5.214 4.340 1.298 0.000 0.298 591 R C 1.123 177.441 176.300 0.029 0.000 1.018 591 R CA 0.227 56.345 56.100 0.030 0.000 0.899 591 R CB 1.567 31.858 30.300 -0.014 0.000 1.181 591 R HN 0.258 nan 8.270 nan 0.000 0.444 592 S N 0.839 116.548 115.700 0.016 0.000 2.419 592 S HA -0.121 5.128 4.470 1.298 0.000 0.235 592 S C 1.679 176.281 174.600 0.003 0.000 1.019 592 S CA 1.294 59.503 58.200 0.016 0.000 0.982 592 S CB -0.016 63.190 63.200 0.010 0.000 0.789 592 S HN 0.733 nan 8.310 nan 0.000 0.490 593 G N 0.923 109.714 108.800 -0.015 0.000 2.598 593 G HA2 0.186 4.925 3.960 1.298 0.000 0.215 593 G HA3 0.186 4.925 3.960 1.298 0.000 0.215 593 G C 0.509 175.382 174.900 -0.046 0.000 1.131 593 G CA 0.037 45.117 45.100 -0.033 0.000 0.785 593 G HN 0.393 nan 8.290 nan 0.000 0.539 594 M N 0.892 120.469 119.600 -0.037 0.000 2.209 594 M HA 0.252 5.511 4.480 1.298 0.000 0.355 594 M C -1.950 174.376 176.300 0.042 0.000 1.171 594 M CA -2.388 52.894 55.300 -0.031 0.000 1.069 594 M CB 1.689 34.238 32.600 -0.084 0.000 1.622 594 M HN -0.162 nan 8.290 nan 0.000 0.459 595 P HA 0.030 nan 4.420 nan 0.000 0.253 595 P C 0.044 177.370 177.300 0.043 0.000 1.281 595 P CA 0.321 63.440 63.100 0.031 0.000 0.792 595 P CB -0.546 31.162 31.700 0.013 0.000 1.193 596 T N -2.161 112.440 114.554 0.078 0.000 2.904 596 T HA 0.356 5.485 4.350 1.298 0.000 0.290 596 T C -0.341 174.375 174.700 0.027 0.000 1.018 596 T CA -0.584 61.540 62.100 0.041 0.000 1.075 596 T CB 1.251 70.137 68.868 0.029 0.000 0.986 596 T HN -0.175 nan 8.240 nan 0.000 0.523 597 D N 0.989 121.393 120.400 0.007 0.000 2.420 597 D HA 0.296 5.715 4.640 1.298 0.000 0.255 597 D C -0.921 175.405 176.300 0.042 0.000 1.185 597 D CA -0.454 53.564 54.000 0.031 0.000 0.904 597 D CB 0.852 41.677 40.800 0.041 0.000 1.102 597 D HN 0.441 nan 8.370 nan 0.000 0.534 598 S N 3.340 119.070 115.700 0.051 0.000 2.422 598 S HA 0.406 5.655 4.470 1.298 0.000 0.298 598 S C 0.254 174.948 174.600 0.158 0.000 1.118 598 S CA -0.645 57.625 58.200 0.115 0.000 1.083 598 S CB 0.815 64.047 63.200 0.053 0.000 0.971 598 S HN 0.283 nan 8.310 nan 0.000 0.478 599 R N 2.665 123.278 120.500 0.189 0.000 2.332 599 R HA 0.482 5.601 4.340 1.298 0.000 0.306 599 R C -0.668 175.736 176.300 0.174 0.000 1.117 599 R CA -0.379 55.842 56.100 0.202 0.000 1.108 599 R CB 0.645 31.058 30.300 0.190 0.000 1.126 599 R HN 0.492 nan 8.270 nan 0.000 0.548 600 V N -1.719 118.316 119.914 0.203 0.000 3.087 600 V HA 0.588 5.487 4.120 1.298 0.000 0.306 600 V C -0.446 175.762 176.094 0.190 0.000 1.187 600 V CA -0.780 61.538 62.300 0.030 0.000 0.999 600 V CB 2.406 34.217 31.823 -0.021 0.000 1.049 600 V HN 0.316 nan 8.190 nan 0.000 0.431 601 T N 2.598 117.186 114.554 0.056 0.000 2.794 601 T HA 0.723 5.852 4.350 1.298 0.000 0.280 601 T C -0.485 174.307 174.700 0.154 0.000 0.987 601 T CA -0.345 61.853 62.100 0.163 0.000 0.993 601 T CB 1.408 70.407 68.868 0.219 0.000 0.939 601 T HN 0.841 nan 8.240 nan 0.000 0.449 602 V N 5.107 125.157 119.914 0.227 0.000 2.487 602 V HA 0.504 5.402 4.120 1.298 0.000 0.298 602 V C -0.281 176.013 176.094 0.333 0.000 1.028 602 V CA -1.060 61.425 62.300 0.308 0.000 0.860 602 V CB 1.675 33.784 31.823 0.476 0.000 0.991 602 V HN 0.813 nan 8.190 nan 0.000 0.427 603 N N 3.203 122.075 118.700 0.287 0.000 2.319 603 N HA 0.409 5.928 4.740 1.298 0.000 0.305 603 N C -0.505 175.174 175.510 0.283 0.000 1.103 603 N CA -0.740 52.487 53.050 0.295 0.000 0.815 603 N CB 1.749 40.359 38.487 0.205 0.000 1.288 603 N HN 0.807 nan 8.380 nan 0.000 0.493 604 N N -0.470 118.400 118.700 0.284 0.000 2.608 604 N HA -0.161 5.358 4.740 1.298 0.000 0.273 604 N C -1.189 174.468 175.510 0.246 0.000 1.133 604 N CA -0.016 53.220 53.050 0.310 0.000 0.726 604 N CB -0.627 38.074 38.487 0.357 0.000 0.890 604 N HN 0.212 nan 8.380 nan 0.000 0.548 605 V N 2.238 122.190 119.914 0.063 0.000 2.432 605 V HA 0.448 5.347 4.120 1.298 0.000 0.275 605 V C 0.622 176.787 176.094 0.119 0.000 1.043 605 V CA -0.324 61.956 62.300 -0.032 0.000 0.925 605 V CB 1.358 32.968 31.823 -0.356 0.000 0.985 605 V HN 0.245 nan 8.190 nan 0.000 0.466 606 L N 5.548 126.839 121.223 0.114 0.000 2.346 606 L HA 0.657 5.776 4.340 1.298 0.000 0.276 606 L C -0.802 176.089 176.870 0.036 0.000 1.006 606 L CA -0.675 54.200 54.840 0.058 0.000 0.817 606 L CB 1.966 44.011 42.059 -0.025 0.000 1.272 606 L HN 0.483 nan 8.230 nan 0.000 0.421 607 L N 2.959 124.125 121.223 -0.095 0.000 2.356 607 L HA 0.566 5.685 4.340 1.298 0.000 0.277 607 L C -1.485 175.180 176.870 -0.343 0.000 0.996 607 L CA -0.025 54.680 54.840 -0.225 0.000 0.822 607 L CB 1.217 42.960 42.059 -0.525 0.000 1.256 607 L HN 0.285 nan 8.230 nan 0.000 0.413 608 Y N 2.729 122.938 120.300 -0.152 0.000 2.468 608 Y HA 0.358 5.686 4.550 1.298 0.000 0.342 608 Y C 0.877 176.655 175.900 -0.203 0.000 1.021 608 Y CA -0.645 57.333 58.100 -0.203 0.000 1.079 608 Y CB 1.412 39.781 38.460 -0.151 0.000 1.226 608 Y HN 0.724 nan 8.280 nan 0.000 0.460 609 N N 1.958 120.460 118.700 -0.331 0.000 2.362 609 N HA 0.045 5.564 4.740 1.298 0.000 0.211 609 N C -0.524 174.911 175.510 -0.125 0.000 1.170 609 N CA -0.198 52.524 53.050 -0.546 0.000 0.828 609 N CB -0.072 37.707 38.487 -1.180 0.000 1.034 609 N HN 0.756 nan 8.380 nan 0.000 0.475 610 R N -2.370 118.122 120.500 -0.014 0.000 2.752 610 R HA 0.294 5.413 4.340 1.298 0.000 0.271 610 R C -1.237 175.034 176.300 -0.048 0.000 1.026 610 R CA -0.962 55.126 56.100 -0.021 0.000 0.901 610 R CB 0.660 30.928 30.300 -0.053 0.000 1.243 610 R HN 0.047 nan 8.270 nan 0.000 0.463 611 Q N 2.038 121.791 119.800 -0.077 0.000 2.307 611 Q HA 0.223 5.342 4.340 1.298 0.000 0.261 611 Q C -0.565 175.346 176.000 -0.148 0.000 1.051 611 Q CA -0.377 55.357 55.803 -0.114 0.000 0.911 611 Q CB 0.679 29.363 28.738 -0.090 0.000 1.227 611 Q HN 0.472 nan 8.270 nan 0.000 0.418 612 L N 3.838 124.930 121.223 -0.218 0.000 2.483 612 L HA 0.014 5.133 4.340 1.298 0.000 0.276 612 L C 0.716 177.461 176.870 -0.208 0.000 1.213 612 L CA -0.268 54.406 54.840 -0.277 0.000 0.843 612 L CB 0.049 41.876 42.059 -0.387 0.000 1.107 612 L HN 0.811 nan 8.230 nan 0.000 0.487 613 N N 1.734 120.326 118.700 -0.179 0.000 2.405 613 N HA 0.240 5.759 4.740 1.298 0.000 0.269 613 N C 0.566 175.986 175.510 -0.150 0.000 1.249 613 N CA -0.023 52.948 53.050 -0.131 0.000 0.974 613 N CB 0.633 39.065 38.487 -0.092 0.000 1.204 613 N HN 0.573 nan 8.380 nan 0.000 0.565 614 A N -0.427 122.332 122.820 -0.101 0.000 1.883 614 A HA -0.247 4.852 4.320 1.298 0.000 0.217 614 A C 2.000 179.530 177.584 -0.090 0.000 1.186 614 A CA 1.963 53.945 52.037 -0.092 0.000 0.624 614 A CB -1.227 17.757 19.000 -0.026 0.000 0.822 614 A HN 0.918 nan 8.150 nan 0.000 0.444 615 E N -0.071 120.085 120.200 -0.073 0.000 2.051 615 E HA -0.238 4.891 4.350 1.298 0.000 0.192 615 E C 1.873 178.422 176.600 -0.085 0.000 0.991 615 E CA 1.431 57.794 56.400 -0.063 0.000 0.799 615 E CB -0.203 29.466 29.700 -0.052 0.000 0.748 615 E HN 0.743 nan 8.360 nan 0.000 0.449 616 E N 0.330 120.459 120.200 -0.119 0.000 2.085 616 E HA -0.195 4.934 4.350 1.298 0.000 0.194 616 E C 2.213 178.721 176.600 -0.154 0.000 0.994 616 E CA 1.328 57.638 56.400 -0.150 0.000 0.801 616 E CB -0.124 29.449 29.700 -0.211 0.000 0.743 616 E HN 0.410 nan 8.360 nan 0.000 0.453 617 I N 0.594 121.054 120.570 -0.182 0.000 2.252 617 I HA -0.247 4.702 4.170 1.298 0.000 0.245 617 I C 2.654 178.732 176.117 -0.066 0.000 1.102 617 I CA 0.925 62.120 61.300 -0.175 0.000 1.385 617 I CB -0.102 37.673 38.000 -0.376 0.000 1.064 617 I HN -0.011 nan 8.210 nan 0.000 0.414 618 R N 0.674 121.145 120.500 -0.048 0.000 2.081 618 R HA -0.153 4.966 4.340 1.298 0.000 0.235 618 R C 2.159 178.471 176.300 0.020 0.000 1.131 618 R CA 2.109 58.238 56.100 0.049 0.000 0.960 618 R CB -0.525 29.796 30.300 0.035 0.000 0.856 618 R HN 0.197 nan 8.270 nan 0.000 0.436 619 T N 1.002 115.530 114.554 -0.043 0.000 2.777 619 T HA -0.058 5.071 4.350 1.298 0.000 0.266 619 T C 1.695 176.333 174.700 -0.104 0.000 1.040 619 T CA 1.400 63.456 62.100 -0.074 0.000 1.141 619 T CB -0.130 68.696 68.868 -0.070 0.000 0.868 619 T HN 0.140 nan 8.240 nan 0.000 0.444 620 L N 0.154 121.323 121.223 -0.091 0.000 1.994 620 L HA -0.058 5.061 4.340 1.298 0.000 0.208 620 L C 2.327 178.995 176.870 -0.336 0.000 1.071 620 L CA 1.495 56.277 54.840 -0.098 0.000 0.745 620 L CB -0.632 41.456 42.059 0.047 0.000 0.892 620 L HN 0.225 nan 8.230 nan 0.000 0.431 621 F N 0.973 120.498 119.950 -0.709 0.000 2.091 621 F HA -0.249 5.057 4.527 1.298 0.000 0.299 621 F C 2.096 177.680 175.800 -0.361 0.000 1.103 621 F CA 1.638 59.116 58.000 -0.870 0.000 1.228 621 F CB -0.445 38.293 39.000 -0.438 0.000 0.984 621 F HN -0.102 nan 8.300 nan 0.000 0.477 622 L N 0.102 121.009 121.223 -0.527 0.000 2.376 622 L HA -0.077 5.042 4.340 1.298 0.000 0.219 622 L C 1.911 178.574 176.870 -0.344 0.000 1.133 622 L CA 1.149 55.648 54.840 -0.568 0.000 0.816 622 L CB -0.651 41.212 42.059 -0.326 0.000 0.933 622 L HN 0.369 nan 8.230 nan 0.000 0.449 623 S N -2.653 112.901 115.700 -0.242 0.000 2.593 623 S HA 0.076 5.325 4.470 1.298 0.000 0.236 623 S C 1.350 175.896 174.600 -0.088 0.000 0.991 623 S CA -0.528 57.587 58.200 -0.142 0.000 0.963 623 S CB 0.412 63.550 63.200 -0.102 0.000 0.865 623 S HN 0.301 nan 8.310 nan 0.000 0.488 624 Q N 1.743 121.480 119.800 -0.105 0.000 2.182 624 Q HA -0.210 4.909 4.340 1.298 0.000 0.213 624 Q C 0.622 176.650 176.000 0.045 0.000 1.000 624 Q CA 2.085 57.895 55.803 0.012 0.000 0.889 624 Q CB -0.262 28.497 28.738 0.034 0.000 0.932 624 Q HN 0.667 nan 8.270 nan 0.000 0.415 625 D N -0.652 119.751 120.400 0.006 0.000 2.328 625 D HA 0.038 5.457 4.640 1.298 0.000 0.226 625 D C 1.135 177.458 176.300 0.039 0.000 1.066 625 D CA 0.423 54.442 54.000 0.032 0.000 0.861 625 D CB 0.362 41.168 40.800 0.011 0.000 0.912 625 D HN 0.305 nan 8.370 nan 0.000 0.521 626 L N 0.245 121.486 121.223 0.030 0.000 2.638 626 L HA 0.231 5.350 4.340 1.298 0.000 0.232 626 L C 2.059 178.969 176.870 0.067 0.000 1.099 626 L CA 0.168 55.027 54.840 0.031 0.000 0.883 626 L CB 0.099 42.147 42.059 -0.018 0.000 1.136 626 L HN -0.032 nan 8.230 nan 0.000 0.492 627 I N -2.589 118.049 120.570 0.113 0.000 3.860 627 I HA 0.313 5.262 4.170 1.298 0.000 0.319 627 I C 1.266 177.652 176.117 0.448 0.000 1.279 627 I CA -0.262 61.152 61.300 0.190 0.000 1.220 627 I CB -0.468 37.608 38.000 0.126 0.000 1.027 627 I HN -0.015 nan 8.210 nan 0.000 0.428 628 G N 1.386 110.390 108.800 0.340 0.000 2.614 628 G HA2 0.248 4.987 3.960 1.298 0.000 0.239 628 G HA3 0.248 4.987 3.960 1.298 0.000 0.239 628 G C 0.960 176.011 174.900 0.252 0.000 1.240 628 G CA 0.405 45.678 45.100 0.288 0.000 0.842 628 G HN 0.407 nan 8.290 nan 0.000 0.584 629 T N -2.171 112.399 114.554 0.027 0.000 3.065 629 T HA 0.055 5.184 4.350 1.298 0.000 0.252 629 T C 1.650 176.393 174.700 0.071 0.000 1.099 629 T CA 0.994 63.057 62.100 -0.063 0.000 1.063 629 T CB 0.039 68.628 68.868 -0.465 0.000 0.948 629 T HN 0.649 nan 8.240 nan 0.000 0.506 630 E N 1.886 122.074 120.200 -0.021 0.000 2.086 630 E HA -0.216 4.913 4.350 1.298 0.000 0.200 630 E C 2.156 178.685 176.600 -0.118 0.000 1.012 630 E CA 1.526 57.744 56.400 -0.304 0.000 0.812 630 E CB -0.429 28.937 29.700 -0.558 0.000 0.743 630 E HN 0.672 nan 8.360 nan 0.000 0.453 631 A N -0.712 122.112 122.820 0.007 0.000 2.169 631 A HA -0.072 5.027 4.320 1.298 0.000 0.212 631 A C 1.671 179.337 177.584 0.137 0.000 1.153 631 A CA 1.054 53.124 52.037 0.055 0.000 0.756 631 A CB -0.401 18.646 19.000 0.079 0.000 0.813 631 A HN 0.403 nan 8.150 nan 0.000 0.471 632 H N 0.191 119.310 119.070 0.082 0.000 2.465 632 H HA 0.255 5.590 4.556 1.298 0.000 0.289 632 H C 1.075 176.432 175.328 0.048 0.000 1.022 632 H CA 0.966 57.063 56.048 0.082 0.000 1.340 632 H CB -0.114 29.709 29.762 0.101 0.000 1.437 632 H HN 0.552 nan 8.280 nan 0.000 0.539 633 M N 0.000 119.622 119.600 0.036 0.000 2.572 633 M HA 0.000 5.259 4.480 1.298 0.000 0.227 633 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 633 M CB 0.000 32.684 32.600 0.141 0.000 1.302 633 M HN 0.000 nan 8.290 nan 0.000 0.411