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 1ms5_1_A 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 NQRYFFANHA 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 3 P HA 0.451 nan 4.420 nan 0.000 0.268 3 P C 1.302 178.596 177.300 -0.009 0.000 1.204 3 P CA 1.919 65.015 63.100 -0.006 0.000 0.768 3 P CB 1.049 32.747 31.700 -0.004 0.000 0.842 4 G N 1.437 110.232 108.800 -0.007 0.000 2.268 4 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 4 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 4 G C 0.505 175.396 174.900 -0.014 0.000 1.010 4 G CA 0.102 45.197 45.100 -0.010 0.000 0.618 4 G HN 0.605 nan 8.290 nan 0.000 0.516 5 S N 0.398 116.088 115.700 -0.016 0.000 2.617 5 S HA 0.730 5.200 4.470 0.000 0.000 0.269 5 S C 0.379 174.975 174.600 -0.007 0.000 1.292 5 S CA 0.494 58.681 58.200 -0.021 0.000 1.010 5 S CB 1.591 64.776 63.200 -0.025 0.000 0.944 5 S HN 1.708 nan 8.310 nan 0.000 0.536 6 S N 1.300 116.997 115.700 -0.005 0.000 2.596 6 S HA 0.824 5.295 4.470 0.000 0.000 0.270 6 S C -1.029 173.585 174.600 0.023 0.000 1.155 6 S CA -1.235 56.974 58.200 0.016 0.000 0.827 6 S CB 1.871 65.088 63.200 0.030 0.000 1.130 6 S HN 0.945 nan 8.310 nan 0.000 0.467 7 R N -0.690 119.835 120.500 0.041 0.000 2.781 7 R HA 0.874 5.215 4.340 0.000 0.000 0.269 7 R C -1.446 174.904 176.300 0.082 0.000 1.025 7 R CA -1.015 55.120 56.100 0.057 0.000 0.914 7 R CB 1.307 31.624 30.300 0.028 0.000 1.236 7 R HN 1.152 nan 8.270 nan 0.000 0.465 8 V N -2.335 117.650 119.914 0.119 0.000 2.962 8 V HA 0.518 4.638 4.120 0.000 0.000 0.313 8 V C -0.593 175.530 176.094 0.049 0.000 1.099 8 V CA -1.003 61.351 62.300 0.091 0.000 0.971 8 V CB 1.878 33.775 31.823 0.123 0.000 1.028 8 V HN 0.977 nan 8.190 nan 0.000 0.430 9 E N 1.643 121.844 120.200 0.002 0.000 1.941 9 E HA 0.271 4.621 4.350 0.000 0.000 0.275 9 E C 0.338 176.886 176.600 -0.086 0.000 1.113 9 E CA -0.474 55.907 56.400 -0.031 0.000 0.878 9 E CB 1.243 30.928 29.700 -0.026 0.000 1.070 9 E HN 0.766 nan 8.360 nan 0.000 0.399 10 L N 5.297 126.448 121.223 -0.121 0.000 2.049 10 L HA 0.159 4.500 4.340 0.000 0.000 0.203 10 L C 0.009 176.555 176.870 -0.541 0.000 1.074 10 L CA 1.516 56.141 54.840 -0.358 0.000 0.749 10 L CB 0.102 41.859 42.059 -0.503 0.000 0.907 10 L HN 0.447 nan 8.230 nan 0.000 0.439 11 F N 1.641 121.281 119.950 -0.516 0.000 2.351 11 F HA 0.320 4.847 4.527 0.000 0.000 0.362 11 F C 0.453 175.960 175.800 -0.488 0.000 1.131 11 F CA -0.463 57.030 58.000 -0.844 0.000 1.187 11 F CB 0.188 38.454 39.000 -1.223 0.000 1.434 11 F HN -0.104 nan 8.300 nan 0.000 0.553 12 K N 5.186 125.499 120.400 -0.146 0.000 2.262 12 K HA 0.257 4.577 4.320 0.000 0.000 0.282 12 K C 0.346 177.082 176.600 0.226 0.000 1.066 12 K CA -0.783 55.528 56.287 0.041 0.000 0.901 12 K CB 0.633 33.127 32.500 -0.010 0.000 1.089 12 K HN 0.641 nan 8.250 nan 0.000 0.476 13 R N 4.269 124.898 120.500 0.216 0.000 2.583 13 R HA -0.088 4.252 4.340 0.000 0.000 0.274 13 R C -0.411 175.913 176.300 0.041 0.000 0.998 13 R CA 0.395 56.586 56.100 0.152 0.000 1.081 13 R CB 0.133 30.458 30.300 0.042 0.000 0.940 13 R HN 0.803 nan 8.270 nan 0.000 0.413 14 Q N -0.215 119.579 119.800 -0.010 0.000 2.481 14 Q HA -0.284 4.057 4.340 0.000 0.000 0.258 14 Q C 0.252 176.265 176.000 0.022 0.000 0.961 14 Q CA 1.321 57.106 55.803 -0.030 0.000 1.121 14 Q CB -1.373 27.313 28.738 -0.087 0.000 1.503 14 Q HN 0.918 nan 8.270 nan 0.000 0.544 15 S N -1.917 113.825 115.700 0.071 0.000 3.916 15 S HA 0.135 4.605 4.470 0.000 0.000 0.231 15 S C 0.205 174.853 174.600 0.079 0.000 1.161 15 S CA 0.369 58.603 58.200 0.057 0.000 0.938 15 S CB 0.500 63.720 63.200 0.033 0.000 1.170 15 S HN 0.235 nan 8.310 nan 0.000 0.508 16 S N 2.886 118.659 115.700 0.122 0.000 2.552 16 S HA 0.286 4.757 4.470 0.000 0.000 0.289 16 S C -0.416 174.287 174.600 0.172 0.000 1.304 16 S CA 0.260 58.520 58.200 0.100 0.000 1.063 16 S CB 0.390 63.607 63.200 0.030 0.000 0.848 16 S HN 0.429 nan 8.310 nan 0.000 0.499 17 K N 1.468 121.930 120.400 0.104 0.000 2.118 17 K HA 0.688 5.008 4.320 0.000 0.000 0.254 17 K C -0.402 176.281 176.600 0.138 0.000 0.961 17 K CA -0.892 55.470 56.287 0.125 0.000 0.876 17 K CB 1.340 33.892 32.500 0.087 0.000 1.077 17 K HN 0.440 nan 8.250 nan 0.000 0.440 18 V N -1.855 118.170 119.914 0.185 0.000 3.040 18 V HA 0.555 4.675 4.120 0.000 0.000 0.312 18 V C -2.732 173.493 176.094 0.218 0.000 1.115 18 V CA -2.793 59.626 62.300 0.198 0.000 0.998 18 V CB 1.784 33.753 31.823 0.243 0.000 1.042 18 V HN 0.628 nan 8.190 nan 0.000 0.433 19 P HA 0.228 nan 4.420 nan 0.000 0.273 19 P C -0.947 176.477 177.300 0.206 0.000 1.428 19 P CA 0.175 63.375 63.100 0.165 0.000 0.995 19 P CB -0.059 31.707 31.700 0.111 0.000 1.286 20 F N 3.575 123.574 119.950 0.082 0.000 2.421 20 F HA 0.258 4.785 4.527 0.001 0.000 0.358 20 F C 0.467 176.260 175.800 -0.011 0.000 1.115 20 F CA -0.751 57.267 58.000 0.032 0.000 1.160 20 F CB 0.674 39.639 39.000 -0.059 0.000 1.123 20 F HN 0.236 nan 8.300 nan 0.000 0.508 21 E N 7.171 127.010 120.200 -0.601 0.000 2.133 21 E HA 0.292 4.642 4.350 0.000 0.000 0.274 21 E C -1.400 174.790 176.600 -0.684 0.000 0.930 21 E CA -0.753 55.369 56.400 -0.463 0.000 0.770 21 E CB 0.956 30.516 29.700 -0.232 0.000 1.104 21 E HN 0.692 nan 8.360 nan 0.000 0.403 22 K N 4.353 124.467 120.400 -0.478 0.000 2.565 22 K HA 0.152 4.472 4.320 0.000 0.000 0.249 22 K C -1.257 175.248 176.600 -0.159 0.000 0.958 22 K CA -0.510 55.576 56.287 -0.336 0.000 0.806 22 K CB 0.963 33.306 32.500 -0.261 0.000 1.194 22 K HN 0.559 nan 8.250 nan 0.000 0.434 23 D N 3.352 123.682 120.400 -0.117 0.000 2.697 23 D HA -0.181 4.459 4.640 0.000 0.000 0.238 23 D C 0.668 176.933 176.300 -0.058 0.000 1.152 23 D CA 1.858 55.816 54.000 -0.069 0.000 0.666 23 D CB -1.116 39.656 40.800 -0.046 0.000 1.037 23 D HN 1.106 nan 8.370 nan 0.000 0.423 24 G N -0.132 108.629 108.800 -0.066 0.000 2.189 24 G HA2 -0.386 3.574 3.960 0.000 0.000 0.267 24 G HA3 -0.386 3.574 3.960 0.000 0.000 0.267 24 G C 0.337 175.210 174.900 -0.044 0.000 0.975 24 G CA 1.030 46.101 45.100 -0.048 0.000 0.644 24 G HN 0.676 nan 8.290 nan 0.000 0.537 25 K N 0.163 120.529 120.400 -0.056 0.000 2.221 25 K HA 0.658 4.978 4.320 0.000 0.000 0.258 25 K C -0.557 176.013 176.600 -0.051 0.000 0.944 25 K CA -0.748 55.517 56.287 -0.037 0.000 0.823 25 K CB 1.934 34.422 32.500 -0.021 0.000 1.113 25 K HN 0.042 nan 8.250 nan 0.000 0.431 26 V N 2.909 122.812 119.914 -0.018 0.000 2.513 26 V HA 0.464 4.584 4.120 0.000 0.000 0.299 26 V C -0.402 175.719 176.094 0.045 0.000 1.035 26 V CA -0.650 61.648 62.300 -0.003 0.000 0.889 26 V CB 1.573 33.400 31.823 0.007 0.000 0.988 26 V HN 1.011 nan 8.190 nan 0.000 0.440 27 T N 0.451 115.063 114.554 0.097 0.000 2.952 27 T HA 0.474 4.824 4.350 0.000 0.000 0.305 27 T C -0.770 174.019 174.700 0.148 0.000 1.064 27 T CA -0.862 61.307 62.100 0.116 0.000 1.008 27 T CB 1.912 70.850 68.868 0.117 0.000 1.078 27 T HN 0.464 nan 8.240 nan 0.000 0.459 28 E N 2.349 122.613 120.200 0.106 0.000 2.406 28 E HA 0.149 4.499 4.350 0.000 0.000 0.258 28 E C -0.037 176.628 176.600 0.108 0.000 1.043 28 E CA 0.171 56.636 56.400 0.108 0.000 0.929 28 E CB 0.643 30.387 29.700 0.073 0.000 0.969 28 E HN 0.590 nan 8.360 nan 0.000 0.462 29 R N 2.434 123.020 120.500 0.143 0.000 2.513 29 R HA 0.307 4.648 4.340 0.000 0.000 0.301 29 R C -0.816 175.564 176.300 0.132 0.000 0.968 29 R CA -0.683 55.482 56.100 0.108 0.000 0.872 29 R CB 1.113 31.450 30.300 0.061 0.000 1.177 29 R HN 0.207 nan 8.270 nan 0.000 0.444 30 V N 4.584 124.549 119.914 0.084 0.000 2.655 30 V HA 0.080 4.201 4.120 0.000 0.000 0.300 30 V C 0.123 176.264 176.094 0.078 0.000 1.044 30 V CA -0.085 62.264 62.300 0.082 0.000 1.095 30 V CB 1.275 33.128 31.823 0.051 0.000 0.952 30 V HN 0.471 nan 8.190 nan 0.000 0.485 31 V N 4.244 124.173 119.914 0.025 0.000 2.435 31 V HA 0.249 4.370 4.120 0.000 0.000 0.290 31 V C 1.031 177.022 176.094 -0.171 0.000 1.030 31 V CA -0.414 61.781 62.300 -0.176 0.000 0.881 31 V CB 1.262 32.764 31.823 -0.536 0.000 0.983 31 V HN 0.976 nan 8.190 nan 0.000 0.445 32 H N 2.621 121.553 119.070 -0.231 0.000 2.299 32 H HA 0.070 4.626 4.556 0.000 0.000 0.302 32 H C 0.387 175.616 175.328 -0.164 0.000 1.078 32 H CA 1.506 57.471 56.048 -0.139 0.000 1.323 32 H CB 0.714 30.422 29.762 -0.090 0.000 1.381 32 H HN 0.601 nan 8.280 nan 0.000 0.498 33 S N -0.802 114.827 115.700 -0.119 0.000 2.546 33 S HA 0.444 4.914 4.470 0.000 0.000 0.274 33 S C -1.538 172.826 174.600 -0.394 0.000 1.121 33 S CA -0.642 57.505 58.200 -0.088 0.000 0.887 33 S CB 1.882 65.189 63.200 0.178 0.000 1.094 33 S HN 0.191 nan 8.310 nan 0.000 0.474 34 F N 1.767 121.706 119.950 -0.018 0.000 2.482 34 F HA 0.645 5.172 4.527 0.000 0.000 0.331 34 F C 0.772 176.480 175.800 -0.155 0.000 1.115 34 F CA -0.665 57.265 58.000 -0.116 0.000 0.955 34 F CB 1.478 40.411 39.000 -0.112 0.000 1.136 34 F HN 0.234 nan 8.300 nan 0.000 0.452 35 R N 1.318 121.770 120.500 -0.081 0.000 2.885 35 R HA 0.679 5.020 4.340 0.000 0.000 0.260 35 R C -1.368 174.866 176.300 -0.109 0.000 1.107 35 R CA -1.408 54.588 56.100 -0.174 0.000 0.978 35 R CB 1.470 31.525 30.300 -0.409 0.000 1.227 35 R HN 0.529 nan 8.270 nan 0.000 0.473 36 L N 0.526 121.729 121.223 -0.034 0.000 3.664 36 L HA -0.134 4.206 4.340 0.000 0.000 0.560 36 L C -2.291 174.612 176.870 0.055 0.000 1.285 36 L CA 0.305 55.221 54.840 0.126 0.000 0.864 36 L CB -1.783 40.320 42.059 0.073 0.000 1.512 36 L HN 0.519 nan 8.230 nan 0.000 0.853 37 P HA 0.473 nan 4.420 nan 0.000 0.275 37 P C -0.443 176.889 177.300 0.052 0.000 1.227 37 P CA -0.061 63.034 63.100 -0.009 0.000 0.781 37 P CB 1.684 33.391 31.700 0.011 0.000 0.906 38 A N 3.546 126.397 122.820 0.052 0.000 2.402 38 A HA 0.552 4.872 4.320 0.000 0.000 0.291 38 A C -1.515 176.155 177.584 0.143 0.000 1.051 38 A CA -0.601 51.500 52.037 0.107 0.000 0.716 38 A CB 0.892 19.960 19.000 0.115 0.000 1.223 38 A HN 0.483 nan 8.150 nan 0.000 0.425 39 L N 4.207 125.536 121.223 0.176 0.000 2.325 39 L HA 0.806 5.147 4.340 0.000 0.000 0.281 39 L C -0.358 176.638 176.870 0.209 0.000 1.004 39 L CA -0.363 54.612 54.840 0.225 0.000 0.823 39 L CB 1.640 43.862 42.059 0.273 0.000 1.236 39 L HN 0.991 nan 8.230 nan 0.000 0.415 40 V N 1.967 122.005 119.914 0.206 0.000 3.141 40 V HA 0.749 4.870 4.120 0.000 0.000 0.312 40 V C -1.111 175.065 176.094 0.137 0.000 1.157 40 V CA -0.819 61.581 62.300 0.167 0.000 1.041 40 V CB 2.117 34.034 31.823 0.157 0.000 1.071 40 V HN 0.830 nan 8.190 nan 0.000 0.441 41 N N 0.668 119.428 118.700 0.101 0.000 2.407 41 N HA 0.602 5.342 4.740 0.000 0.000 0.277 41 N C -1.420 174.117 175.510 0.045 0.000 0.995 41 N CA -0.437 52.648 53.050 0.058 0.000 0.903 41 N CB 1.773 40.285 38.487 0.042 0.000 1.218 41 N HN 0.719 nan 8.380 nan 0.000 0.487 42 V N 3.492 123.419 119.914 0.023 0.000 2.326 42 V HA 0.261 4.382 4.120 0.000 0.000 0.281 42 V C 0.009 176.089 176.094 -0.023 0.000 1.015 42 V CA -0.684 61.616 62.300 0.000 0.000 0.823 42 V CB 0.725 32.535 31.823 -0.022 0.000 1.009 42 V HN 0.871 nan 8.190 nan 0.000 0.436 43 D N 4.438 124.828 120.400 -0.018 0.000 2.686 43 D HA -0.185 4.456 4.640 0.000 0.000 0.235 43 D C 1.320 177.600 176.300 -0.033 0.000 1.160 43 D CA 2.129 56.112 54.000 -0.027 0.000 0.645 43 D CB -1.021 39.757 40.800 -0.038 0.000 1.039 43 D HN 1.346 nan 8.370 nan 0.000 0.423 44 G N -2.219 106.563 108.800 -0.030 0.000 2.253 44 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 44 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 44 G C 0.381 175.248 174.900 -0.055 0.000 0.998 44 G CA 0.168 45.244 45.100 -0.041 0.000 0.621 44 G HN 0.919 nan 8.290 nan 0.000 0.524 45 V N 2.687 122.573 119.914 -0.048 0.000 2.432 45 V HA 0.575 4.695 4.120 0.000 0.000 0.275 45 V C 0.915 176.991 176.094 -0.029 0.000 1.043 45 V CA -0.260 62.011 62.300 -0.048 0.000 0.925 45 V CB 1.522 33.322 31.823 -0.039 0.000 0.985 45 V HN 0.356 nan 8.190 nan 0.000 0.466 46 M N 4.739 124.292 119.600 -0.079 0.000 2.211 46 M HA 0.437 4.917 4.480 0.000 0.000 0.356 46 M C -0.877 175.500 176.300 0.129 0.000 1.216 46 M CA -0.136 55.146 55.300 -0.031 0.000 1.134 46 M CB 1.431 33.905 32.600 -0.209 0.000 1.564 46 M HN 0.423 nan 8.290 nan 0.000 0.463 47 V N 2.767 122.823 119.914 0.237 0.000 2.577 47 V HA 0.675 4.795 4.120 0.000 0.000 0.303 47 V C -0.474 175.841 176.094 0.368 0.000 1.042 47 V CA -0.872 61.632 62.300 0.340 0.000 0.872 47 V CB 1.689 33.668 31.823 0.261 0.000 0.998 47 V HN 0.922 nan 8.190 nan 0.000 0.423 48 A N 6.326 129.399 122.820 0.421 0.000 2.304 48 A HA 0.896 5.216 4.320 0.000 0.000 0.314 48 A C -0.817 176.928 177.584 0.268 0.000 1.187 48 A CA -0.396 51.828 52.037 0.311 0.000 0.810 48 A CB 0.597 19.749 19.000 0.254 0.000 1.183 48 A HN 0.775 nan 8.150 nan 0.000 0.487 49 I N 1.772 122.432 120.570 0.150 0.000 2.530 49 I HA 0.738 4.909 4.170 0.000 0.000 0.297 49 I C 0.336 176.421 176.117 -0.053 0.000 1.011 49 I CA -0.184 61.167 61.300 0.085 0.000 1.107 49 I CB 2.137 40.211 38.000 0.122 0.000 1.285 49 I HN 0.826 nan 8.210 nan 0.000 0.436 50 A N 4.006 126.772 122.820 -0.090 0.000 2.564 50 A HA 0.526 4.847 4.320 0.000 0.000 0.291 50 A C -1.843 175.698 177.584 -0.070 0.000 1.102 50 A CA -0.723 51.230 52.037 -0.140 0.000 0.660 50 A CB 1.220 20.005 19.000 -0.359 0.000 1.283 50 A HN 0.532 nan 8.150 nan 0.000 0.430 51 D N 1.168 121.520 120.400 -0.079 0.000 2.351 51 D HA 0.506 5.146 4.640 0.000 0.000 0.251 51 D C 0.110 176.346 176.300 -0.106 0.000 1.137 51 D CA 0.914 54.855 54.000 -0.099 0.000 0.879 51 D CB 1.431 42.149 40.800 -0.135 0.000 1.181 51 D HN 0.804 nan 8.370 nan 0.000 0.448 52 A N 4.058 126.763 122.820 -0.191 0.000 2.322 52 A HA 0.347 4.667 4.320 0.000 0.000 0.327 52 A C 0.039 177.263 177.584 -0.600 0.000 1.394 52 A CA -0.750 51.016 52.037 -0.451 0.000 0.921 52 A CB 0.275 19.019 19.000 -0.428 0.000 1.153 52 A HN 0.411 nan 8.150 nan 0.000 0.523 53 R N 3.048 123.236 120.500 -0.521 0.000 2.296 53 R HA 0.223 4.563 4.340 0.000 0.000 0.327 53 R C -0.390 175.722 176.300 -0.312 0.000 1.137 53 R CA -0.188 55.713 56.100 -0.331 0.000 1.020 53 R CB 0.211 30.371 30.300 -0.233 0.000 1.110 53 R HN 0.832 nan 8.270 nan 0.000 0.499 54 Y N 1.170 121.369 120.300 -0.167 0.000 2.207 54 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 54 Y C 1.856 177.684 175.900 -0.120 0.000 1.156 54 Y CA 1.300 59.300 58.100 -0.166 0.000 1.182 54 Y CB 0.295 38.634 38.460 -0.203 0.000 0.979 54 Y HN 0.467 nan 8.280 nan 0.000 0.521 55 E N -1.741 118.460 120.200 0.001 0.000 2.474 55 E HA 0.144 4.494 4.350 0.000 0.000 0.215 55 E C 0.398 176.784 176.600 -0.357 0.000 0.867 55 E CA 0.549 56.898 56.400 -0.085 0.000 1.135 55 E CB 1.082 30.743 29.700 -0.065 0.000 1.147 55 E HN 0.203 nan 8.360 nan 0.000 0.534 56 T N -0.862 113.427 114.554 -0.442 0.000 2.786 56 T HA 0.140 4.490 4.350 0.000 0.000 0.316 56 T C 0.199 174.703 174.700 -0.327 0.000 1.503 56 T CA 0.136 61.817 62.100 -0.698 0.000 1.019 56 T CB 1.224 69.910 68.868 -0.303 0.000 1.415 56 T HN -0.079 nan 8.240 nan 0.000 0.496 57 S N 1.735 117.338 115.700 -0.162 0.000 2.562 57 S HA 0.212 4.682 4.470 0.000 0.000 0.221 57 S C 0.650 175.208 174.600 -0.071 0.000 0.975 57 S CA -0.368 57.806 58.200 -0.043 0.000 0.918 57 S CB -0.604 62.695 63.200 0.166 0.000 0.772 57 S HN 0.592 nan 8.310 nan 0.000 0.531 58 F N 3.767 123.619 119.950 -0.162 0.000 2.629 58 F HA 0.115 4.642 4.527 0.000 0.000 0.377 58 F C 0.976 176.687 175.800 -0.148 0.000 1.101 58 F CA -0.489 57.420 58.000 -0.151 0.000 1.301 58 F CB 0.323 39.249 39.000 -0.123 0.000 1.062 58 F HN -0.007 nan 8.300 nan 0.000 0.583 59 D N 2.499 122.395 120.400 -0.840 0.000 2.144 59 D HA -0.166 4.474 4.640 0.000 0.000 0.199 59 D C 0.279 176.296 176.300 -0.471 0.000 0.984 59 D CA 1.392 55.053 54.000 -0.566 0.000 0.834 59 D CB -0.108 40.404 40.800 -0.479 0.000 0.955 59 D HN 0.438 nan 8.370 nan 0.000 0.465 60 N N 0.973 119.228 118.700 -0.742 0.000 3.234 60 N HA 0.117 4.858 4.740 0.000 0.000 0.272 60 N C -0.401 175.130 175.510 0.035 0.000 1.254 60 N CA -0.022 52.872 53.050 -0.260 0.000 1.087 60 N CB 0.862 39.249 38.487 -0.167 0.000 1.356 60 N HN 0.044 nan 8.380 nan 0.000 0.511 61 S N -0.707 115.000 115.700 0.012 0.000 2.752 61 S HA 0.430 4.901 4.470 0.000 0.000 0.284 61 S C -0.709 173.920 174.600 0.048 0.000 1.189 61 S CA -0.941 57.301 58.200 0.071 0.000 0.835 61 S CB 1.290 64.544 63.200 0.089 0.000 1.192 61 S HN 0.132 nan 8.310 nan 0.000 0.506 62 L N 1.356 122.619 121.223 0.068 0.000 2.500 62 L HA 0.533 4.873 4.340 0.000 0.000 0.272 62 L C -1.117 175.859 176.870 0.177 0.000 1.149 62 L CA 0.584 55.498 54.840 0.122 0.000 0.897 62 L CB -0.900 41.226 42.059 0.112 0.000 1.178 62 L HN 0.587 nan 8.230 nan 0.000 0.473 63 I N 4.371 125.032 120.570 0.151 0.000 2.534 63 I HA 0.353 4.523 4.170 0.000 0.000 0.288 63 I C -0.934 175.251 176.117 0.113 0.000 1.077 63 I CA -0.717 60.623 61.300 0.067 0.000 1.051 63 I CB 1.966 39.948 38.000 -0.030 0.000 1.234 63 I HN 0.435 nan 8.210 nan 0.000 0.425 64 D N 3.028 123.485 120.400 0.096 0.000 2.340 64 D HA 0.419 5.059 4.640 0.000 0.000 0.243 64 D C -0.539 175.743 176.300 -0.030 0.000 0.988 64 D CA -0.266 53.791 54.000 0.094 0.000 0.959 64 D CB 2.196 43.150 40.800 0.258 0.000 1.226 64 D HN 0.310 nan 8.370 nan 0.000 0.509 65 T N 0.545 115.064 114.554 -0.059 0.000 2.749 65 T HA 0.339 4.689 4.350 0.000 0.000 0.295 65 T C -0.007 174.637 174.700 -0.093 0.000 0.936 65 T CA -0.370 61.670 62.100 -0.099 0.000 1.060 65 T CB 0.838 69.609 68.868 -0.161 0.000 0.904 65 T HN 0.082 nan 8.240 nan 0.000 0.500 66 V N 2.810 122.713 119.914 -0.018 0.000 2.713 66 V HA 0.887 5.007 4.120 0.000 0.000 0.307 66 V C -0.566 175.578 176.094 0.083 0.000 1.052 66 V CA -0.708 61.628 62.300 0.060 0.000 0.967 66 V CB 1.377 33.330 31.823 0.216 0.000 1.019 66 V HN 1.033 nan 8.190 nan 0.000 0.459 67 A N 5.808 128.701 122.820 0.122 0.000 2.374 67 A HA 0.788 5.108 4.320 0.000 0.000 0.305 67 A C -0.718 177.032 177.584 0.277 0.000 1.053 67 A CA -0.828 51.352 52.037 0.238 0.000 0.726 67 A CB 1.280 20.466 19.000 0.311 0.000 1.229 67 A HN 0.842 nan 8.150 nan 0.000 0.431 68 K N 1.037 121.606 120.400 0.281 0.000 2.203 68 K HA 0.655 4.975 4.320 0.000 0.000 0.251 68 K C -1.465 175.432 176.600 0.495 0.000 0.944 68 K CA -0.495 55.906 56.287 0.190 0.000 0.829 68 K CB 2.000 34.359 32.500 -0.234 0.000 1.125 68 K HN 0.753 nan 8.250 nan 0.000 0.430 69 Y N -2.099 118.424 120.300 0.372 0.000 2.553 69 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 69 Y C -0.751 175.141 175.900 -0.013 0.000 1.019 69 Y CA -1.118 57.130 58.100 0.246 0.000 1.032 69 Y CB 2.021 40.557 38.460 0.127 0.000 1.284 69 Y HN 0.444 nan 8.280 nan 0.000 0.466 70 S N 1.247 116.807 115.700 -0.233 0.000 2.548 70 S HA 0.492 4.962 4.470 0.000 0.000 0.276 70 S C -0.289 174.107 174.600 -0.341 0.000 1.129 70 S CA -0.180 57.666 58.200 -0.590 0.000 0.931 70 S CB 1.433 63.714 63.200 -1.532 0.000 1.068 70 S HN 1.443 nan 8.310 nan 0.000 0.480 71 V N 0.818 120.593 119.914 -0.231 0.000 3.621 71 V HA 0.399 4.519 4.120 0.000 0.000 0.285 71 V C 0.345 176.337 176.094 -0.170 0.000 1.346 71 V CA 0.634 62.844 62.300 -0.150 0.000 1.104 71 V CB -0.325 31.454 31.823 -0.074 0.000 0.913 71 V HN 0.811 nan 8.190 nan 0.000 0.432 72 D N -0.792 119.461 120.400 -0.246 0.000 2.772 72 D HA 0.167 4.807 4.640 0.000 0.000 0.272 72 D C 0.120 176.297 176.300 -0.204 0.000 1.314 72 D CA -0.354 53.531 54.000 -0.192 0.000 0.835 72 D CB -0.492 40.214 40.800 -0.157 0.000 1.080 72 D HN 0.291 nan 8.370 nan 0.000 0.482 73 D N 0.058 120.314 120.400 -0.240 0.000 2.911 73 D HA -0.165 4.476 4.640 0.000 0.000 0.227 73 D C 1.257 177.444 176.300 -0.190 0.000 1.164 73 D CA 1.453 55.339 54.000 -0.189 0.000 0.782 73 D CB -1.473 39.336 40.800 0.015 0.000 1.094 73 D HN 0.728 nan 8.370 nan 0.000 0.425 74 G N -0.281 108.182 108.800 -0.562 0.000 2.141 74 G HA2 -0.359 3.601 3.960 0.000 0.000 0.231 74 G HA3 -0.359 3.601 3.960 0.000 0.000 0.231 74 G C 0.665 175.444 174.900 -0.203 0.000 0.984 74 G CA 0.730 45.412 45.100 -0.697 0.000 0.660 74 G HN 0.461 nan 8.290 nan 0.000 0.525 75 E N 0.139 120.224 120.200 -0.192 0.000 2.170 75 E HA 0.233 4.584 4.350 0.000 0.000 0.191 75 E C 1.466 178.024 176.600 -0.070 0.000 0.981 75 E CA 1.693 58.072 56.400 -0.036 0.000 0.830 75 E CB 0.231 29.919 29.700 -0.020 0.000 0.775 75 E HN 0.810 nan 8.360 nan 0.000 0.470 76 T N -2.615 111.786 114.554 -0.255 0.000 2.909 76 T HA 0.587 4.937 4.350 0.000 0.000 0.299 76 T C -1.409 173.069 174.700 -0.370 0.000 1.073 76 T CA -0.943 61.059 62.100 -0.163 0.000 0.999 76 T CB 0.924 69.728 68.868 -0.107 0.000 1.098 76 T HN 0.080 nan 8.240 nan 0.000 0.477 77 W N 0.425 121.581 121.300 -0.240 0.000 3.032 77 W HA 0.600 5.261 4.660 0.000 0.000 0.335 77 W C -0.347 175.955 176.519 -0.362 0.000 1.154 77 W CA -0.743 56.409 57.345 -0.323 0.000 1.204 77 W CB 1.613 30.856 29.460 -0.362 0.000 1.416 77 W HN 0.614 nan 8.180 nan 0.000 0.521 78 E N 1.096 121.096 120.200 -0.333 0.000 2.214 78 E HA 0.571 4.921 4.350 0.000 0.000 0.274 78 E C -0.765 175.664 176.600 -0.285 0.000 0.977 78 E CA -0.566 55.575 56.400 -0.431 0.000 0.827 78 E CB 2.001 31.236 29.700 -0.776 0.000 1.130 78 E HN 0.211 nan 8.360 nan 0.000 0.394 79 T N 2.724 117.211 114.554 -0.112 0.000 2.812 79 T HA 0.409 4.760 4.350 0.000 0.000 0.282 79 T C -0.289 174.468 174.700 0.095 0.000 0.990 79 T CA -0.744 61.347 62.100 -0.015 0.000 0.960 79 T CB 1.284 70.119 68.868 -0.054 0.000 0.948 79 T HN 0.292 nan 8.240 nan 0.000 0.438 80 Q N 1.573 121.471 119.800 0.163 0.000 2.587 80 Q HA 0.614 4.955 4.340 0.000 0.000 0.293 80 Q C -1.136 174.926 176.000 0.103 0.000 1.083 80 Q CA -1.261 54.646 55.803 0.172 0.000 0.792 80 Q CB 1.856 30.762 28.738 0.280 0.000 1.484 80 Q HN 0.357 nan 8.270 nan 0.000 0.446 81 I N 1.598 122.202 120.570 0.056 0.000 2.307 81 I HA 0.216 4.387 4.170 0.000 0.000 0.289 81 I C 0.652 176.633 176.117 -0.227 0.000 1.021 81 I CA -0.021 61.265 61.300 -0.024 0.000 1.224 81 I CB 0.650 38.677 38.000 0.045 0.000 1.376 81 I HN 0.941 nan 8.210 nan 0.000 0.470 82 A N 7.667 130.190 122.820 -0.496 0.000 1.897 82 A HA 0.162 4.482 4.320 0.000 0.000 0.215 82 A C 0.922 178.077 177.584 -0.714 0.000 1.181 82 A CA 1.173 52.474 52.037 -1.227 0.000 0.620 82 A CB 0.099 18.088 19.000 -1.684 0.000 0.821 82 A HN 0.603 nan 8.150 nan 0.000 0.443 83 I N -0.166 120.173 120.570 -0.384 0.000 2.607 83 I HA 0.231 4.402 4.170 0.000 0.000 0.290 83 I C -0.852 175.197 176.117 -0.112 0.000 1.129 83 I CA -0.852 60.324 61.300 -0.206 0.000 1.042 83 I CB 2.362 40.251 38.000 -0.185 0.000 1.242 83 I HN 0.264 nan 8.210 nan 0.000 0.421 84 K N 5.372 125.729 120.400 -0.072 0.000 2.123 84 K HA 0.473 4.794 4.320 0.000 0.000 0.259 84 K C -0.365 176.217 176.600 -0.030 0.000 0.960 84 K CA -0.787 55.482 56.287 -0.029 0.000 0.872 84 K CB 1.393 33.862 32.500 -0.052 0.000 1.079 84 K HN 0.678 nan 8.250 nan 0.000 0.440 85 N N 0.739 119.444 118.700 0.010 0.000 2.263 85 N HA -0.117 4.624 4.740 0.000 0.000 0.239 85 N C 0.594 176.094 175.510 -0.017 0.000 1.317 85 N CA -0.084 52.967 53.050 0.002 0.000 0.909 85 N CB 0.675 39.191 38.487 0.048 0.000 1.171 85 N HN 0.782 nan 8.380 nan 0.000 0.492 86 S N -0.604 115.085 115.700 -0.018 0.000 2.515 86 S HA -0.068 4.403 4.470 0.000 0.000 0.231 86 S C 0.825 175.415 174.600 -0.016 0.000 0.987 86 S CA 0.218 58.402 58.200 -0.026 0.000 0.936 86 S CB -0.354 62.830 63.200 -0.027 0.000 0.766 86 S HN 0.738 nan 8.310 nan 0.000 0.528 87 R N -0.315 120.187 120.500 0.004 0.000 4.000 87 R HA -0.197 4.144 4.340 0.000 0.000 0.362 87 R C 1.154 177.461 176.300 0.011 0.000 1.183 87 R CA 0.813 56.919 56.100 0.009 0.000 1.011 87 R CB -2.337 27.948 30.300 -0.025 0.000 1.501 87 R HN 0.639 nan 8.270 nan 0.000 0.553 88 A N -0.670 122.159 122.820 0.014 0.000 1.969 88 A HA 0.140 4.460 4.320 0.000 0.000 0.218 88 A C 0.996 178.593 177.584 0.022 0.000 1.169 88 A CA 1.557 53.602 52.037 0.015 0.000 0.635 88 A CB 0.007 19.017 19.000 0.016 0.000 0.810 88 A HN 0.646 nan 8.150 nan 0.000 0.445 89 S N -2.950 112.770 115.700 0.032 0.000 2.752 89 S HA 0.382 4.852 4.470 0.000 0.000 0.284 89 S C 0.678 175.299 174.600 0.035 0.000 1.189 89 S CA 0.341 58.560 58.200 0.032 0.000 0.835 89 S CB 0.748 63.969 63.200 0.036 0.000 1.192 89 S HN 0.760 nan 8.310 nan 0.000 0.506 90 S N -0.228 115.488 115.700 0.027 0.000 2.547 90 S HA -0.036 4.435 4.470 0.000 0.000 0.235 90 S C 1.280 175.902 174.600 0.038 0.000 0.980 90 S CA 0.790 59.002 58.200 0.022 0.000 0.941 90 S CB -0.985 62.219 63.200 0.007 0.000 0.763 90 S HN 1.694 nan 8.310 nan 0.000 0.532 91 V N -2.454 117.492 119.914 0.053 0.000 3.159 91 V HA 0.444 4.564 4.120 0.000 0.000 0.333 91 V C 0.133 176.274 176.094 0.079 0.000 1.424 91 V CA -0.720 61.621 62.300 0.070 0.000 1.125 91 V CB -0.352 31.521 31.823 0.084 0.000 1.075 91 V HN 0.232 nan 8.190 nan 0.000 0.482 92 S N 3.181 118.927 115.700 0.076 0.000 2.560 92 S HA 0.613 5.083 4.470 0.000 0.000 0.284 92 S C 0.153 174.805 174.600 0.087 0.000 1.327 92 S CA -0.172 58.077 58.200 0.081 0.000 1.055 92 S CB 0.289 63.525 63.200 0.060 0.000 0.868 92 S HN 0.936 nan 8.310 nan 0.000 0.506 93 R N -0.395 120.160 120.500 0.091 0.000 2.579 93 R HA 0.543 4.883 4.340 0.000 0.000 0.260 93 R C -1.707 174.625 176.300 0.053 0.000 1.103 93 R CA -1.020 55.125 56.100 0.075 0.000 0.942 93 R CB 0.424 30.764 30.300 0.066 0.000 1.251 93 R HN 0.380 nan 8.270 nan 0.000 0.450 94 V N 0.137 120.054 119.914 0.005 0.000 2.435 94 V HA 0.827 4.947 4.120 0.000 0.000 0.290 94 V C 0.462 176.525 176.094 -0.052 0.000 1.030 94 V CA -0.657 61.613 62.300 -0.050 0.000 0.881 94 V CB 1.062 32.833 31.823 -0.087 0.000 0.983 94 V HN 0.713 nan 8.190 nan 0.000 0.445 95 V N 0.001 119.874 119.914 -0.068 0.000 3.141 95 V HA 0.688 4.808 4.120 0.000 0.000 0.312 95 V C -0.268 175.756 176.094 -0.116 0.000 1.157 95 V CA -0.841 61.414 62.300 -0.075 0.000 1.041 95 V CB 1.716 33.511 31.823 -0.045 0.000 1.071 95 V HN 0.861 nan 8.190 nan 0.000 0.441 96 D N 0.791 121.139 120.400 -0.087 0.000 2.755 96 D HA -0.107 4.533 4.640 0.000 0.000 0.227 96 D C -2.272 173.982 176.300 -0.077 0.000 1.211 96 D CA 1.117 55.078 54.000 -0.065 0.000 0.663 96 D CB -1.200 39.544 40.800 -0.094 0.000 0.983 96 D HN 0.774 nan 8.370 nan 0.000 0.407 97 P HA -0.010 nan 4.420 nan 0.000 0.262 97 P C -0.245 177.065 177.300 0.017 0.000 1.199 97 P CA 0.409 63.481 63.100 -0.046 0.000 0.763 97 P CB 0.744 32.422 31.700 -0.037 0.000 0.790 98 T N 3.103 117.676 114.554 0.031 0.000 2.786 98 T HA 0.375 4.725 4.350 0.000 0.000 0.283 98 T C -0.029 174.889 174.700 0.363 0.000 0.992 98 T CA -0.483 61.715 62.100 0.164 0.000 0.954 98 T CB 1.147 70.084 68.868 0.115 0.000 0.934 98 T HN 0.063 nan 8.240 nan 0.000 0.440 99 V N 4.866 124.991 119.914 0.351 0.000 2.459 99 V HA 0.575 4.695 4.120 0.000 0.000 0.295 99 V C -0.246 176.015 176.094 0.278 0.000 1.029 99 V CA -0.813 61.690 62.300 0.337 0.000 0.874 99 V CB 1.521 33.493 31.823 0.248 0.000 0.985 99 V HN 0.801 nan 8.190 nan 0.000 0.438 100 I N 4.184 124.916 120.570 0.270 0.000 2.509 100 I HA 0.521 4.691 4.170 0.000 0.000 0.293 100 I C -0.775 175.486 176.117 0.240 0.000 1.020 100 I CA -0.952 60.443 61.300 0.159 0.000 1.088 100 I CB 2.370 40.359 38.000 -0.018 0.000 1.267 100 I HN 0.258 nan 8.210 nan 0.000 0.430 101 V N 5.839 125.852 119.914 0.166 0.000 2.398 101 V HA 0.423 4.543 4.120 0.000 0.000 0.286 101 V C -0.165 176.015 176.094 0.142 0.000 1.026 101 V CA -0.592 61.799 62.300 0.152 0.000 0.868 101 V CB 1.580 33.465 31.823 0.103 0.000 0.982 101 V HN 0.616 nan 8.190 nan 0.000 0.443 102 K N 3.290 123.796 120.400 0.178 0.000 2.613 102 K HA 0.577 4.897 4.320 0.000 0.000 0.248 102 K C 0.559 177.213 176.600 0.090 0.000 0.959 102 K CA 0.396 56.767 56.287 0.139 0.000 0.855 102 K CB 1.496 34.111 32.500 0.192 0.000 1.143 102 K HN 0.963 nan 8.250 nan 0.000 0.437 103 G N 3.546 112.372 108.800 0.043 0.000 2.561 103 G HA2 -0.388 3.572 3.960 0.000 0.000 0.289 103 G HA3 -0.388 3.572 3.960 0.000 0.000 0.289 103 G C 0.195 175.087 174.900 -0.012 0.000 1.169 103 G CA 0.479 45.586 45.100 0.011 0.000 0.980 103 G HN 0.786 nan 8.290 nan 0.000 0.550 104 N N 1.519 120.194 118.700 -0.040 0.000 2.276 104 N HA 0.120 4.861 4.740 0.000 0.000 0.212 104 N C 0.172 175.605 175.510 -0.129 0.000 1.127 104 N CA 0.531 53.533 53.050 -0.081 0.000 0.834 104 N CB 0.211 38.643 38.487 -0.091 0.000 1.014 104 N HN 0.727 nan 8.380 nan 0.000 0.491 105 K N 0.634 120.968 120.400 -0.111 0.000 2.207 105 K HA 0.456 4.776 4.320 0.000 0.000 0.255 105 K C -0.744 175.751 176.600 -0.176 0.000 0.941 105 K CA -0.632 55.521 56.287 -0.223 0.000 0.825 105 K CB 2.365 34.660 32.500 -0.341 0.000 1.119 105 K HN 0.000 nan 8.250 nan 0.000 0.430 106 L N 3.750 124.817 121.223 -0.259 0.000 2.294 106 L HA 0.365 4.706 4.340 0.000 0.000 0.283 106 L C -1.119 175.720 176.870 -0.052 0.000 1.015 106 L CA -0.783 54.023 54.840 -0.055 0.000 0.831 106 L CB 0.440 42.489 42.059 -0.017 0.000 1.217 106 L HN 0.508 nan 8.230 nan 0.000 0.420 107 Y N 3.029 123.455 120.300 0.208 0.000 2.341 107 Y HA 0.457 5.007 4.550 0.000 0.000 0.340 107 Y C 0.001 176.113 175.900 0.353 0.000 0.997 107 Y CA -0.633 57.638 58.100 0.286 0.000 1.149 107 Y CB 1.520 40.165 38.460 0.308 0.000 1.171 107 Y HN 0.157 nan 8.280 nan 0.000 0.494 108 V N 5.864 126.035 119.914 0.428 0.000 2.407 108 V HA 0.297 4.417 4.120 0.000 0.000 0.291 108 V C -0.833 175.330 176.094 0.115 0.000 1.018 108 V CA -0.806 61.663 62.300 0.283 0.000 0.842 108 V CB 1.592 33.533 31.823 0.196 0.000 0.996 108 V HN 0.502 nan 8.190 nan 0.000 0.426 109 L N 7.746 128.946 121.223 -0.038 0.000 2.272 109 L HA 0.837 5.177 4.340 0.000 0.000 0.289 109 L C -0.329 176.367 176.870 -0.290 0.000 1.032 109 L CA 0.002 54.654 54.840 -0.313 0.000 0.810 109 L CB 1.547 43.104 42.059 -0.837 0.000 1.205 109 L HN 0.591 nan 8.230 nan 0.000 0.422 110 V N 2.114 121.850 119.914 -0.296 0.000 2.841 110 V HA 0.920 5.040 4.120 0.000 0.000 0.310 110 V C 0.369 176.236 176.094 -0.378 0.000 1.090 110 V CA -0.384 61.746 62.300 -0.285 0.000 0.930 110 V CB 1.074 32.775 31.823 -0.203 0.000 1.014 110 V HN 0.859 nan 8.190 nan 0.000 0.425 111 G N 1.111 109.692 108.800 -0.364 0.000 2.569 111 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 111 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 111 G C -0.227 174.450 174.900 -0.372 0.000 1.216 111 G CA 0.105 44.952 45.100 -0.423 0.000 0.845 111 G HN 1.286 nan 8.290 nan 0.000 0.568 112 S N 0.073 115.415 115.700 -0.597 0.000 2.614 112 S HA 0.654 5.125 4.470 0.000 0.000 0.288 112 S C -1.499 172.770 174.600 -0.552 0.000 1.137 112 S CA -0.656 57.295 58.200 -0.415 0.000 0.992 112 S CB 0.543 63.526 63.200 -0.362 0.000 1.026 112 S HN 0.443 nan 8.310 nan 0.000 0.486 113 Y N 3.161 123.425 120.300 -0.060 0.000 2.499 113 Y HA 0.500 5.051 4.550 0.000 0.000 0.347 113 Y C 1.133 177.042 175.900 0.015 0.000 0.987 113 Y CA -0.908 57.204 58.100 0.019 0.000 1.044 113 Y CB 1.704 40.205 38.460 0.069 0.000 1.245 113 Y HN 0.574 nan 8.280 nan 0.000 0.461 114 N N -0.098 118.710 118.700 0.181 0.000 2.428 114 N HA -0.041 4.700 4.740 0.000 0.000 0.181 114 N C 0.987 176.558 175.510 0.101 0.000 1.028 114 N CA 1.361 54.471 53.050 0.101 0.000 0.877 114 N CB 0.261 38.783 38.487 0.058 0.000 1.064 114 N HN 0.619 nan 8.380 nan 0.000 0.434 115 S N -1.439 114.332 115.700 0.118 0.000 2.615 115 S HA 0.104 4.574 4.470 0.000 0.000 0.277 115 S C 0.299 174.948 174.600 0.083 0.000 1.068 115 S CA -0.428 57.822 58.200 0.084 0.000 1.315 115 S CB -0.413 62.823 63.200 0.059 0.000 1.193 115 S HN 0.154 nan 8.310 nan 0.000 0.656 116 S N 1.497 117.260 115.700 0.106 0.000 2.568 116 S HA 0.465 4.936 4.470 0.000 0.000 0.282 116 S C 0.397 175.049 174.600 0.086 0.000 1.338 116 S CA -0.393 57.847 58.200 0.067 0.000 1.045 116 S CB 0.826 64.055 63.200 0.048 0.000 0.873 116 S HN 0.319 nan 8.310 nan 0.000 0.516 117 R N 0.756 121.307 120.500 0.085 0.000 2.468 117 R HA 0.283 4.623 4.340 0.000 0.000 0.280 117 R C 0.049 176.463 176.300 0.190 0.000 0.963 117 R CA 0.154 56.342 56.100 0.147 0.000 1.083 117 R CB 0.375 30.747 30.300 0.120 0.000 1.200 117 R HN 0.849 nan 8.270 nan 0.000 0.541 118 S N -1.876 113.918 115.700 0.156 0.000 2.600 118 S HA 0.370 4.840 4.470 0.000 0.000 0.300 118 S C -0.836 173.896 174.600 0.219 0.000 1.087 118 S CA -0.873 57.439 58.200 0.187 0.000 0.965 118 S CB 1.388 64.683 63.200 0.159 0.000 1.089 118 S HN 0.107 nan 8.310 nan 0.000 0.496 119 Y N 3.108 123.412 120.300 0.007 0.000 2.397 119 Y HA 0.192 4.742 4.550 0.001 0.000 0.335 119 Y C 1.637 177.454 175.900 -0.138 0.000 1.213 119 Y CA -0.790 57.260 58.100 -0.084 0.000 1.391 119 Y CB 0.518 38.916 38.460 -0.105 0.000 1.293 119 Y HN 0.924 nan 8.280 nan 0.000 0.557 120 W N 3.343 124.026 121.300 -1.029 0.000 2.308 120 W HA -0.268 4.392 4.660 0.000 0.000 0.301 120 W C 1.277 177.380 176.519 -0.693 0.000 1.220 120 W CA 2.345 58.997 57.345 -1.155 0.000 1.240 120 W CB -2.023 26.874 29.460 -0.938 0.000 1.142 120 W HN 0.607 nan 8.180 nan 0.000 0.521 121 T N -1.446 112.423 114.554 -1.141 0.000 3.051 121 T HA -0.037 4.314 4.350 0.000 0.000 0.269 121 T C 1.648 176.149 174.700 -0.333 0.000 1.127 121 T CA 1.363 62.939 62.100 -0.873 0.000 1.107 121 T CB -0.520 67.905 68.868 -0.738 0.000 0.898 121 T HN 0.129 nan 8.240 nan 0.000 0.517 122 S N 0.080 115.699 115.700 -0.136 0.000 2.524 122 S HA 0.131 4.601 4.470 0.000 0.000 0.216 122 S C 0.052 174.734 174.600 0.138 0.000 0.987 122 S CA -0.413 57.806 58.200 0.032 0.000 0.909 122 S CB -0.225 63.033 63.200 0.098 0.000 0.781 122 S HN 0.606 nan 8.310 nan 0.000 0.521 123 H N 0.959 119.989 119.070 -0.067 0.000 3.004 123 H HA 0.219 4.776 4.556 0.000 0.000 0.316 123 H C 1.450 176.766 175.328 -0.021 0.000 1.014 123 H CA -0.110 55.928 56.048 -0.015 0.000 1.454 123 H CB 0.240 30.021 29.762 0.031 0.000 1.472 123 H HN 0.210 nan 8.280 nan 0.000 0.571 124 G N 2.304 111.154 108.800 0.084 0.000 2.712 124 G HA2 -0.037 3.923 3.960 0.000 0.000 0.212 124 G HA3 -0.037 3.923 3.960 0.000 0.000 0.212 124 G C -0.055 174.878 174.900 0.056 0.000 1.142 124 G CA 0.543 45.669 45.100 0.044 0.000 0.789 124 G HN 0.727 nan 8.290 nan 0.000 0.535 125 D N -2.584 117.869 120.400 0.089 0.000 2.652 125 D HA 0.541 5.181 4.640 0.000 0.000 0.285 125 D C 0.264 176.663 176.300 0.165 0.000 1.173 125 D CA -0.286 53.774 54.000 0.100 0.000 0.981 125 D CB 0.988 41.832 40.800 0.073 0.000 1.440 125 D HN -0.070 nan 8.370 nan 0.000 0.485 126 A N -0.392 122.537 122.820 0.181 0.000 2.423 126 A HA 0.195 4.515 4.320 0.000 0.000 0.246 126 A C 1.559 179.327 177.584 0.307 0.000 1.278 126 A CA -0.277 51.925 52.037 0.274 0.000 0.903 126 A CB -0.435 18.747 19.000 0.303 0.000 0.997 126 A HN 0.449 nan 8.150 nan 0.000 0.510 127 R N -0.168 120.458 120.500 0.210 0.000 2.127 127 R HA -0.155 4.186 4.340 0.000 0.000 0.238 127 R C 0.882 177.284 176.300 0.169 0.000 1.134 127 R CA 1.641 57.837 56.100 0.160 0.000 0.975 127 R CB -0.078 30.281 30.300 0.098 0.000 0.865 127 R HN 0.484 nan 8.270 nan 0.000 0.447 128 D N -1.221 119.321 120.400 0.237 0.000 2.349 128 D HA -0.018 4.622 4.640 0.000 0.000 0.214 128 D C -0.565 175.902 176.300 0.278 0.000 1.063 128 D CA -0.140 54.013 54.000 0.255 0.000 0.847 128 D CB 0.294 41.273 40.800 0.299 0.000 0.933 128 D HN 0.104 nan 8.370 nan 0.000 0.513 129 W N 0.613 121.912 121.300 -0.000 0.000 2.627 129 W HA 0.553 5.213 4.660 0.000 0.000 0.339 129 W C -1.084 175.264 176.519 -0.286 0.000 1.058 129 W CA -0.639 56.521 57.345 -0.308 0.000 1.223 129 W CB 1.258 30.609 29.460 -0.182 0.000 1.389 129 W HN -0.301 nan 8.180 nan 0.000 0.541 130 D N 3.311 122.905 120.400 -1.344 0.000 2.599 130 D HA 0.355 4.995 4.640 0.000 0.000 0.252 130 D C -2.000 173.270 176.300 -1.716 0.000 1.232 130 D CA -0.621 52.504 54.000 -1.458 0.000 0.819 130 D CB 2.242 42.620 40.800 -0.704 0.000 1.401 130 D HN 0.331 nan 8.370 nan 0.000 0.429 131 I N 2.184 121.951 120.570 -1.337 0.000 2.439 131 I HA 0.444 4.614 4.170 0.000 0.000 0.285 131 I C -1.538 174.230 176.117 -0.581 0.000 1.021 131 I CA -0.367 60.340 61.300 -0.988 0.000 1.091 131 I CB 0.922 38.253 38.000 -1.115 0.000 1.242 131 I HN 0.309 nan 8.210 nan 0.000 0.439 132 L N 7.098 128.047 121.223 -0.457 0.000 2.354 132 L HA 0.641 4.981 4.340 0.000 0.000 0.269 132 L C -1.211 175.538 176.870 -0.201 0.000 1.005 132 L CA -1.096 53.581 54.840 -0.272 0.000 0.819 132 L CB 1.940 43.860 42.059 -0.231 0.000 1.311 132 L HN 0.434 nan 8.230 nan 0.000 0.423 133 L N 2.204 123.379 121.223 -0.080 0.000 2.362 133 L HA 0.864 5.205 4.340 0.000 0.000 0.275 133 L C -0.509 176.416 176.870 0.092 0.000 0.998 133 L CA -0.159 54.694 54.840 0.021 0.000 0.820 133 L CB 1.599 43.725 42.059 0.112 0.000 1.270 133 L HN 0.731 nan 8.230 nan 0.000 0.415 134 A N 4.509 127.409 122.820 0.133 0.000 2.355 134 A HA 0.850 5.170 4.320 0.000 0.000 0.324 134 A C -1.404 176.336 177.584 0.259 0.000 1.117 134 A CA -0.580 51.570 52.037 0.188 0.000 0.785 134 A CB 1.684 20.785 19.000 0.168 0.000 1.254 134 A HN 0.479 nan 8.150 nan 0.000 0.453 135 V N 1.296 121.319 119.914 0.182 0.000 2.448 135 V HA 0.676 4.796 4.120 0.000 0.000 0.295 135 V C 0.691 176.719 176.094 -0.111 0.000 1.025 135 V CA -0.212 62.070 62.300 -0.031 0.000 0.859 135 V CB 1.613 33.330 31.823 -0.177 0.000 0.988 135 V HN 1.157 nan 8.190 nan 0.000 0.431 136 G N 2.937 111.462 108.800 -0.458 0.000 2.368 136 G HA2 0.610 4.570 3.960 0.000 0.000 0.320 136 G HA3 0.610 4.570 3.960 0.000 0.000 0.320 136 G C -0.591 173.874 174.900 -0.724 0.000 1.158 136 G CA -0.368 44.047 45.100 -1.142 0.000 0.912 136 G HN 0.571 nan 8.290 nan 0.000 0.456 137 E N 1.844 121.698 120.200 -0.576 0.000 2.109 137 E HA 0.249 4.599 4.350 0.000 0.000 0.278 137 E C -0.492 175.882 176.600 -0.378 0.000 0.954 137 E CA -0.427 55.745 56.400 -0.380 0.000 0.779 137 E CB 2.323 31.869 29.700 -0.256 0.000 1.093 137 E HN 0.173 nan 8.360 nan 0.000 0.401 138 V N 3.658 123.382 119.914 -0.317 0.000 2.383 138 V HA 0.265 4.385 4.120 0.000 0.000 0.275 138 V C 0.469 176.442 176.094 -0.201 0.000 1.036 138 V CA -0.409 61.718 62.300 -0.288 0.000 0.889 138 V CB 1.091 32.767 31.823 -0.244 0.000 0.985 138 V HN 0.696 nan 8.190 nan 0.000 0.459 139 T N 2.576 117.018 114.554 -0.187 0.000 2.887 139 T HA 0.701 5.051 4.350 0.000 0.000 0.288 139 T C -0.729 173.907 174.700 -0.108 0.000 1.021 139 T CA -1.048 60.976 62.100 -0.127 0.000 1.000 139 T CB 2.147 70.952 68.868 -0.105 0.000 1.034 139 T HN 0.530 nan 8.240 nan 0.000 0.467 140 K N 1.002 121.356 120.400 -0.077 0.000 2.318 140 K HA 0.722 5.043 4.320 0.000 0.000 0.249 140 K C -0.824 175.752 176.600 -0.041 0.000 0.942 140 K CA -0.914 55.339 56.287 -0.056 0.000 0.808 140 K CB 2.262 34.732 32.500 -0.051 0.000 1.189 140 K HN 0.661 nan 8.250 nan 0.000 0.428 141 S N 0.039 115.722 115.700 -0.030 0.000 2.536 141 S HA 0.293 4.763 4.470 0.000 0.000 0.287 141 S C 0.182 174.771 174.600 -0.019 0.000 1.101 141 S CA -0.592 57.594 58.200 -0.023 0.000 0.950 141 S CB 1.288 64.477 63.200 -0.019 0.000 1.056 141 S HN 0.674 nan 8.310 nan 0.000 0.481 142 T N 1.134 115.677 114.554 -0.018 0.000 3.134 142 T HA 0.515 4.865 4.350 0.000 0.000 0.260 142 T C 0.700 175.392 174.700 -0.014 0.000 1.027 142 T CA 0.174 62.264 62.100 -0.016 0.000 0.913 142 T CB -0.105 68.753 68.868 -0.017 0.000 1.046 142 T HN 0.875 nan 8.240 nan 0.000 0.553 143 A N 0.776 123.589 122.820 -0.012 0.000 2.531 143 A HA 0.510 4.831 4.320 0.000 0.000 0.236 143 A C 1.724 179.303 177.584 -0.009 0.000 1.062 143 A CA 0.381 52.412 52.037 -0.010 0.000 0.760 143 A CB -1.052 17.943 19.000 -0.009 0.000 0.995 143 A HN 1.550 nan 8.150 nan 0.000 0.501 144 G N 0.757 109.552 108.800 -0.008 0.000 2.148 144 G HA2 0.154 4.114 3.960 0.000 0.000 0.254 144 G HA3 0.154 4.114 3.960 0.000 0.000 0.254 144 G C 1.645 176.539 174.900 -0.009 0.000 0.981 144 G CA 0.944 46.039 45.100 -0.008 0.000 0.670 144 G HN 2.846 nan 8.290 nan 0.000 0.528 145 G N -0.759 108.035 108.800 -0.010 0.000 2.179 145 G HA2 -0.106 3.855 3.960 0.000 0.000 0.257 145 G HA3 -0.106 3.855 3.960 0.000 0.000 0.257 145 G C 0.252 175.144 174.900 -0.013 0.000 1.010 145 G CA 1.728 46.822 45.100 -0.011 0.000 0.736 145 G HN 1.912 nan 8.290 nan 0.000 0.513 146 K N -1.163 119.229 120.400 -0.014 0.000 2.444 146 K HA 0.820 5.140 4.320 0.000 0.000 0.252 146 K C -0.684 175.906 176.600 -0.017 0.000 0.993 146 K CA -1.495 54.782 56.287 -0.016 0.000 0.847 146 K CB 1.871 34.361 32.500 -0.016 0.000 1.340 146 K HN 0.027 nan 8.250 nan 0.000 0.446 147 I N 1.573 122.130 120.570 -0.021 0.000 2.331 147 I HA 0.191 4.361 4.170 0.000 0.000 0.292 147 I C -0.618 175.490 176.117 -0.015 0.000 0.998 147 I CA -0.024 61.263 61.300 -0.021 0.000 1.267 147 I CB 1.824 39.807 38.000 -0.028 0.000 1.386 147 I HN 0.582 nan 8.210 nan 0.000 0.476 148 T N 5.787 120.337 114.554 -0.006 0.000 2.812 148 T HA 0.736 5.086 4.350 0.000 0.000 0.282 148 T C -0.279 174.432 174.700 0.019 0.000 0.990 148 T CA -0.605 61.503 62.100 0.014 0.000 0.960 148 T CB 1.561 70.437 68.868 0.013 0.000 0.948 148 T HN 0.618 nan 8.240 nan 0.000 0.438 149 A N 2.276 125.135 122.820 0.065 0.000 2.311 149 A HA 0.908 5.228 4.320 0.000 0.000 0.334 149 A C -0.020 177.570 177.584 0.012 0.000 1.139 149 A CA -0.720 51.327 52.037 0.016 0.000 0.830 149 A CB 1.391 20.396 19.000 0.008 0.000 1.234 149 A HN 0.703 nan 8.150 nan 0.000 0.483 150 S N 0.056 115.659 115.700 -0.161 0.000 2.546 150 S HA 0.730 5.200 4.470 0.000 0.000 0.274 150 S C -1.323 173.054 174.600 -0.372 0.000 1.121 150 S CA -0.522 57.561 58.200 -0.196 0.000 0.887 150 S CB 0.663 63.815 63.200 -0.081 0.000 1.094 150 S HN 0.575 nan 8.310 nan 0.000 0.474 151 I N 3.630 123.964 120.570 -0.393 0.000 2.468 151 I HA 0.435 4.605 4.170 0.000 0.000 0.285 151 I C -0.698 175.210 176.117 -0.349 0.000 1.039 151 I CA -0.914 60.106 61.300 -0.467 0.000 1.074 151 I CB 1.929 39.589 38.000 -0.566 0.000 1.228 151 I HN 0.343 nan 8.210 nan 0.000 0.436 152 K N 6.664 126.835 120.400 -0.382 0.000 2.281 152 K HA 0.290 4.611 4.320 0.000 0.000 0.272 152 K C -1.565 174.844 176.600 -0.319 0.000 1.048 152 K CA -0.507 55.645 56.287 -0.225 0.000 0.898 152 K CB 0.547 32.962 32.500 -0.141 0.000 1.128 152 K HN 0.409 nan 8.250 nan 0.000 0.460 153 W N 2.853 124.138 121.300 -0.025 0.000 2.335 153 W HA 0.379 5.039 4.660 0.000 0.000 0.306 153 W C 1.201 177.709 176.519 -0.019 0.000 1.216 153 W CA -0.455 56.877 57.345 -0.021 0.000 1.237 153 W CB 1.151 30.610 29.460 -0.001 0.000 1.243 153 W HN 0.699 nan 8.180 nan 0.000 0.493 154 G N 1.583 110.489 108.800 0.177 0.000 2.616 154 G HA2 0.308 4.268 3.960 0.000 0.000 0.268 154 G HA3 0.308 4.268 3.960 0.000 0.000 0.268 154 G C -0.327 174.651 174.900 0.131 0.000 1.213 154 G CA -0.724 44.442 45.100 0.110 0.000 0.926 154 G HN 0.389 nan 8.290 nan 0.000 0.523 155 S N 1.200 116.948 115.700 0.080 0.000 2.565 155 S HA 0.362 4.832 4.470 0.000 0.000 0.276 155 S C -2.086 172.547 174.600 0.056 0.000 1.326 155 S CA -0.588 57.646 58.200 0.057 0.000 1.045 155 S CB 1.187 64.406 63.200 0.033 0.000 0.918 155 S HN 0.413 nan 8.310 nan 0.000 0.505 156 P HA 0.264 nan 4.420 nan 0.000 0.271 156 P C -1.154 176.150 177.300 0.007 0.000 1.216 156 P CA -0.354 62.756 63.100 0.016 0.000 0.776 156 P CB 0.402 32.081 31.700 -0.034 0.000 0.881 157 V N 1.939 121.869 119.914 0.026 0.000 2.513 157 V HA 0.334 4.454 4.120 0.000 0.000 0.299 157 V C 0.479 176.569 176.094 -0.007 0.000 1.035 157 V CA -0.646 61.672 62.300 0.031 0.000 0.889 157 V CB 1.720 33.601 31.823 0.096 0.000 0.988 157 V HN 0.614 nan 8.190 nan 0.000 0.440 158 S N 4.118 119.794 115.700 -0.041 0.000 2.528 158 S HA 0.346 4.817 4.470 0.000 0.000 0.277 158 S C 0.529 175.120 174.600 -0.015 0.000 1.297 158 S CA -0.468 57.671 58.200 -0.101 0.000 1.052 158 S CB 0.220 63.339 63.200 -0.137 0.000 0.917 158 S HN 0.605 nan 8.310 nan 0.000 0.492 159 L N 4.915 126.134 121.223 -0.007 0.000 2.653 159 L HA 0.249 4.589 4.340 0.000 0.000 0.231 159 L C 2.158 179.166 176.870 0.230 0.000 1.153 159 L CA -0.085 54.898 54.840 0.239 0.000 0.933 159 L CB -0.334 41.906 42.059 0.303 0.000 1.175 159 L HN 0.736 nan 8.230 nan 0.000 0.473 160 K N 1.850 122.261 120.400 0.019 0.000 2.160 160 K HA -0.227 4.093 4.320 0.000 0.000 0.206 160 K C 1.864 178.575 176.600 0.186 0.000 1.047 160 K CA 1.963 58.308 56.287 0.096 0.000 0.930 160 K CB 0.128 32.598 32.500 -0.049 0.000 0.720 160 K HN 0.556 nan 8.250 nan 0.000 0.450 161 E N -0.593 119.576 120.200 -0.052 0.000 2.401 161 E HA -0.180 4.170 4.350 0.000 0.000 0.199 161 E C 0.821 177.329 176.600 -0.153 0.000 1.023 161 E CA 0.912 57.198 56.400 -0.189 0.000 0.859 161 E CB -0.263 29.180 29.700 -0.430 0.000 0.780 161 E HN 0.409 nan 8.360 nan 0.000 0.523 162 F N -0.037 120.138 119.950 0.375 0.000 2.693 162 F HA 0.232 4.759 4.527 0.000 0.000 0.303 162 F C 0.288 176.450 175.800 0.602 0.000 1.097 162 F CA -0.728 57.544 58.000 0.453 0.000 1.330 162 F CB 0.408 39.718 39.000 0.517 0.000 1.067 162 F HN -0.029 nan 8.300 nan 0.000 0.565 163 F N 5.085 125.305 119.950 0.451 0.000 2.334 163 F HA 0.447 4.974 4.527 0.000 0.000 0.367 163 F C -2.186 173.709 175.800 0.157 0.000 1.115 163 F CA -4.258 53.933 58.000 0.318 0.000 1.116 163 F CB 0.228 39.490 39.000 0.437 0.000 1.230 163 F HN -0.197 nan 8.300 nan 0.000 0.484 164 P HA 0.207 nan 4.420 nan 0.000 0.275 164 P C -0.028 177.022 177.300 -0.416 0.000 1.227 164 P CA -0.161 62.833 63.100 -0.177 0.000 0.781 164 P CB 1.475 33.098 31.700 -0.128 0.000 0.906 165 A N 2.841 125.503 122.820 -0.263 0.000 2.015 165 A HA -0.084 4.236 4.320 0.000 0.000 0.219 165 A C 0.888 178.269 177.584 -0.338 0.000 1.163 165 A CA 1.194 53.069 52.037 -0.271 0.000 0.646 165 A CB -0.363 18.556 19.000 -0.135 0.000 0.806 165 A HN 0.691 nan 8.150 nan 0.000 0.448 166 E N -1.350 118.659 120.200 -0.319 0.000 2.288 166 E HA 0.669 5.019 4.350 0.000 0.000 0.268 166 E C -1.386 175.076 176.600 -0.231 0.000 0.885 166 E CA -0.421 55.780 56.400 -0.332 0.000 0.767 166 E CB 1.829 31.317 29.700 -0.353 0.000 1.220 166 E HN 0.294 nan 8.360 nan 0.000 0.427 167 M N 1.923 121.412 119.600 -0.186 0.000 2.224 167 M HA 0.171 4.651 4.480 0.000 0.000 0.281 167 M C -1.215 175.020 176.300 -0.109 0.000 1.025 167 M CA -0.637 54.585 55.300 -0.130 0.000 0.954 167 M CB 2.117 34.651 32.600 -0.111 0.000 1.639 167 M HN 0.393 nan 8.290 nan 0.000 0.461 168 E N 2.162 122.311 120.200 -0.085 0.000 1.906 168 E HA -0.196 4.155 4.350 0.000 0.000 0.168 168 E C 0.900 177.455 176.600 -0.075 0.000 1.352 168 E CA 1.642 57.996 56.400 -0.077 0.000 0.615 168 E CB -1.469 28.175 29.700 -0.093 0.000 1.036 168 E HN 1.067 nan 8.360 nan 0.000 0.294 169 G N -1.016 107.747 108.800 -0.061 0.000 2.956 169 G HA2 -0.350 3.611 3.960 0.000 0.000 0.210 169 G HA3 -0.350 3.611 3.960 0.000 0.000 0.210 169 G C 0.484 175.379 174.900 -0.008 0.000 1.316 169 G CA -0.057 45.025 45.100 -0.031 0.000 0.819 169 G HN 0.359 nan 8.290 nan 0.000 0.544 170 M N 1.004 120.596 119.600 -0.014 0.000 2.163 170 M HA 0.638 5.119 4.480 0.000 0.000 0.305 170 M C 0.158 176.480 176.300 0.038 0.000 1.166 170 M CA -0.109 55.223 55.300 0.055 0.000 1.132 170 M CB 0.327 32.943 32.600 0.027 0.000 1.413 170 M HN 0.283 nan 8.290 nan 0.000 0.478 171 H N -0.128 118.919 119.070 -0.038 0.000 2.457 171 H HA 0.385 4.941 4.556 0.000 0.000 0.335 171 H C -0.309 174.989 175.328 -0.050 0.000 1.115 171 H CA -0.541 55.472 56.048 -0.057 0.000 1.219 171 H CB 1.118 30.853 29.762 -0.045 0.000 1.471 171 H HN 0.625 nan 8.280 nan 0.000 0.491 172 T N -0.325 114.192 114.554 -0.062 0.000 2.913 172 T HA 0.153 4.504 4.350 0.000 0.000 0.287 172 T C 0.890 175.579 174.700 -0.019 0.000 1.008 172 T CA -0.655 61.386 62.100 -0.100 0.000 1.067 172 T CB 1.729 70.261 68.868 -0.561 0.000 0.996 172 T HN 0.556 nan 8.240 nan 0.000 0.513 173 N N 1.043 119.795 118.700 0.086 0.000 2.638 173 N HA 0.172 4.912 4.740 0.000 0.000 0.220 173 N C 0.025 175.536 175.510 0.001 0.000 1.031 173 N CA 0.414 53.503 53.050 0.065 0.000 1.062 173 N CB 0.590 39.088 38.487 0.019 0.000 1.406 173 N HN 0.784 nan 8.380 nan 0.000 0.495 174 Q N -1.389 118.333 119.800 -0.130 0.000 2.553 174 Q HA 0.447 4.787 4.340 0.000 0.000 0.293 174 Q C -1.611 174.193 176.000 -0.327 0.000 1.038 174 Q CA -0.953 54.329 55.803 -0.870 0.000 0.777 174 Q CB 2.872 31.077 28.738 -0.890 0.000 1.487 174 Q HN 0.287 nan 8.270 nan 0.000 0.426 175 F N -1.056 118.424 119.950 -0.784 0.000 2.654 175 F HA 0.801 5.328 4.527 0.000 0.000 0.308 175 F C -2.205 173.370 175.800 -0.374 0.000 1.108 175 F CA -1.006 56.758 58.000 -0.394 0.000 0.957 175 F CB 1.324 40.093 39.000 -0.384 0.000 1.309 175 F HN 0.365 nan 8.300 nan 0.000 0.446 176 L N 2.082 123.011 121.223 -0.491 0.000 2.376 176 L HA 0.738 5.078 4.340 0.000 0.000 0.258 176 L C 0.487 177.175 176.870 -0.304 0.000 1.013 176 L CA -1.310 53.177 54.840 -0.588 0.000 0.822 176 L CB 2.082 43.664 42.059 -0.795 0.000 1.388 176 L HN 1.051 nan 8.230 nan 0.000 0.413 177 G N -0.296 108.310 108.800 -0.325 0.000 2.690 177 G HA2 0.271 4.231 3.960 0.000 0.000 0.239 177 G HA3 0.271 4.231 3.960 0.000 0.000 0.239 177 G C 0.894 175.769 174.900 -0.042 0.000 1.233 177 G CA 0.237 45.243 45.100 -0.158 0.000 0.847 177 G HN 0.887 nan 8.290 nan 0.000 0.588 178 G N -0.713 108.134 108.800 0.078 0.000 2.920 178 G HA2 0.519 4.479 3.960 0.000 0.000 0.208 178 G HA3 0.519 4.479 3.960 0.000 0.000 0.208 178 G C 0.905 175.853 174.900 0.081 0.000 1.159 178 G CA 1.200 46.366 45.100 0.110 0.000 0.784 178 G HN 2.134 nan 8.290 nan 0.000 0.535 179 A N -2.420 120.437 122.820 0.062 0.000 3.112 179 A HA 0.445 4.766 4.320 0.000 0.000 0.660 179 A C 1.466 179.102 177.584 0.087 0.000 0.470 179 A CA 0.830 52.904 52.037 0.061 0.000 0.194 179 A CB -1.093 17.943 19.000 0.059 0.000 3.812 179 A HN 2.428 nan 8.150 nan 0.000 0.537 180 G N -1.899 106.953 108.800 0.087 0.000 2.527 180 G HA2 0.217 4.177 3.960 0.000 0.000 0.268 180 G HA3 0.217 4.177 3.960 0.000 0.000 0.268 180 G C 0.276 175.265 174.900 0.147 0.000 1.175 180 G CA 0.625 45.786 45.100 0.102 0.000 0.962 180 G HN 2.369 nan 8.290 nan 0.000 0.560 181 V N 1.213 121.220 119.914 0.155 0.000 2.409 181 V HA 0.758 4.878 4.120 0.000 0.000 0.291 181 V C 0.905 177.101 176.094 0.170 0.000 1.020 181 V CA 0.320 62.721 62.300 0.169 0.000 0.848 181 V CB 0.677 32.591 31.823 0.152 0.000 0.990 181 V HN 1.812 nan 8.190 nan 0.000 0.430 182 A N 5.779 128.699 122.820 0.166 0.000 3.068 182 A HA 1.005 5.325 4.320 0.000 0.000 0.229 182 A C -0.247 177.363 177.584 0.044 0.000 1.561 182 A CA -0.546 51.559 52.037 0.113 0.000 0.876 182 A CB 1.061 20.119 19.000 0.096 0.000 1.700 182 A HN 1.046 nan 8.150 nan 0.000 0.535 183 I N -3.753 116.807 120.570 -0.016 0.000 3.279 183 I HA 0.722 4.892 4.170 0.000 0.000 0.315 183 I C -1.432 174.647 176.117 -0.062 0.000 1.187 183 I CA -1.116 60.175 61.300 -0.014 0.000 0.953 183 I CB 1.810 39.818 38.000 0.014 0.000 1.279 183 I HN 0.282 nan 8.210 nan 0.000 0.465 184 V N 2.497 122.387 119.914 -0.040 0.000 2.427 184 V HA 0.701 4.821 4.120 0.000 0.000 0.286 184 V C 0.771 176.838 176.094 -0.044 0.000 1.034 184 V CA -0.286 61.978 62.300 -0.059 0.000 0.893 184 V CB 1.119 32.917 31.823 -0.040 0.000 0.982 184 V HN 0.931 nan 8.190 nan 0.000 0.452 185 A N 3.495 126.280 122.820 -0.059 0.000 2.272 185 A HA 0.483 4.803 4.320 0.000 0.000 0.275 185 A C 1.542 179.096 177.584 -0.049 0.000 1.096 185 A CA 0.307 52.312 52.037 -0.052 0.000 0.822 185 A CB 0.389 19.346 19.000 -0.071 0.000 1.088 185 A HN 1.167 nan 8.150 nan 0.000 0.495 186 S N 0.468 116.141 115.700 -0.046 0.000 2.419 186 S HA -0.192 4.278 4.470 0.000 0.000 0.233 186 S C 1.135 175.706 174.600 -0.047 0.000 1.016 186 S CA 1.392 59.566 58.200 -0.043 0.000 0.974 186 S CB -0.605 62.567 63.200 -0.045 0.000 0.786 186 S HN 0.914 nan 8.310 nan 0.000 0.492 187 N N 1.550 120.217 118.700 -0.056 0.000 2.461 187 N HA 0.180 4.921 4.740 0.000 0.000 0.188 187 N C 1.270 176.745 175.510 -0.059 0.000 1.134 187 N CA 0.809 53.825 53.050 -0.056 0.000 0.878 187 N CB -0.649 37.801 38.487 -0.061 0.000 0.972 187 N HN 0.664 nan 8.380 nan 0.000 0.456 188 G N -0.427 108.335 108.800 -0.062 0.000 2.199 188 G HA2 -0.304 3.657 3.960 0.000 0.000 0.254 188 G HA3 -0.304 3.657 3.960 0.000 0.000 0.254 188 G C -0.232 174.606 174.900 -0.102 0.000 0.982 188 G CA -0.044 45.013 45.100 -0.072 0.000 0.632 188 G HN 0.494 nan 8.290 nan 0.000 0.529 189 N N 0.713 119.353 118.700 -0.101 0.000 2.458 189 N HA 0.364 5.104 4.740 0.000 0.000 0.258 189 N C 0.826 176.242 175.510 -0.157 0.000 1.219 189 N CA 0.137 53.114 53.050 -0.121 0.000 0.902 189 N CB 0.424 38.873 38.487 -0.063 0.000 1.076 189 N HN 0.399 nan 8.380 nan 0.000 0.455 190 L N 1.684 122.750 121.223 -0.263 0.000 2.367 190 L HA 0.264 4.604 4.340 0.000 0.000 0.275 190 L C -0.197 176.603 176.870 -0.116 0.000 1.129 190 L CA -0.401 54.274 54.840 -0.276 0.000 0.839 190 L CB 0.499 42.291 42.059 -0.445 0.000 1.133 190 L HN 0.111 nan 8.230 nan 0.000 0.453 191 V N 4.378 124.239 119.914 -0.089 0.000 2.419 191 V HA 0.296 4.416 4.120 0.000 0.000 0.287 191 V C -0.876 175.254 176.094 0.061 0.000 1.017 191 V CA -0.518 61.817 62.300 0.059 0.000 0.844 191 V CB 1.303 33.140 31.823 0.024 0.000 1.011 191 V HN 0.428 nan 8.190 nan 0.000 0.429 192 Y N 6.604 127.104 120.300 0.332 0.000 2.353 192 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 192 Y C -2.024 174.060 175.900 0.307 0.000 0.972 192 Y CA -2.642 55.640 58.100 0.302 0.000 1.157 192 Y CB 2.167 40.821 38.460 0.322 0.000 1.157 192 Y HN 0.423 nan 8.280 nan 0.000 0.495 193 P HA 0.117 nan 4.420 nan 0.000 0.282 193 P C -0.856 176.659 177.300 0.357 0.000 1.262 193 P CA -0.044 63.282 63.100 0.375 0.000 0.773 193 P CB 1.390 33.278 31.700 0.314 0.000 0.879 194 V N 1.449 121.577 119.914 0.357 0.000 2.960 194 V HA 0.624 4.745 4.120 0.000 0.000 0.315 194 V C -0.342 175.898 176.094 0.244 0.000 1.087 194 V CA -1.144 61.324 62.300 0.279 0.000 0.982 194 V CB 1.743 33.759 31.823 0.321 0.000 1.039 194 V HN 0.557 nan 8.190 nan 0.000 0.437 195 Q N 1.531 121.446 119.800 0.191 0.000 2.282 195 Q HA 0.864 5.205 4.340 0.000 0.000 0.260 195 Q C -1.267 174.855 176.000 0.204 0.000 0.964 195 Q CA -0.837 55.082 55.803 0.194 0.000 0.880 195 Q CB 2.202 31.124 28.738 0.307 0.000 1.286 195 Q HN 0.631 nan 8.270 nan 0.000 0.445 196 V N 1.090 120.953 119.914 -0.084 0.000 2.789 196 V HA 0.584 4.704 4.120 0.000 0.000 0.311 196 V C -0.173 175.648 176.094 -0.455 0.000 1.073 196 V CA -0.803 61.342 62.300 -0.258 0.000 0.921 196 V CB 2.016 33.427 31.823 -0.687 0.000 1.009 196 V HN 1.015 nan 8.190 nan 0.000 0.426 197 T N 0.305 114.782 114.554 -0.127 0.000 2.888 197 T HA 0.695 5.045 4.350 0.000 0.000 0.284 197 T C -0.472 174.296 174.700 0.115 0.000 1.017 197 T CA -0.799 61.248 62.100 -0.087 0.000 1.022 197 T CB 1.852 70.587 68.868 -0.222 0.000 1.013 197 T HN 0.814 nan 8.240 nan 0.000 0.465 198 N N 0.638 119.465 118.700 0.211 0.000 2.525 198 N HA 0.396 5.136 4.740 0.000 0.000 0.288 198 N C 0.599 176.152 175.510 0.072 0.000 1.242 198 N CA -1.228 51.937 53.050 0.191 0.000 0.905 198 N CB 0.650 39.286 38.487 0.247 0.000 1.258 198 N HN 0.324 nan 8.380 nan 0.000 0.551 199 K N 0.158 120.591 120.400 0.056 0.000 2.442 199 K HA -0.030 4.291 4.320 0.000 0.000 0.198 199 K C 0.403 176.991 176.600 -0.020 0.000 1.044 199 K CA 0.862 57.157 56.287 0.013 0.000 0.948 199 K CB -0.275 32.224 32.500 -0.001 0.000 0.762 199 K HN 0.624 nan 8.250 nan 0.000 0.472 200 K N 0.566 120.946 120.400 -0.034 0.000 2.487 200 K HA 0.063 4.383 4.320 0.000 0.000 0.192 200 K C 0.074 176.630 176.600 -0.073 0.000 1.027 200 K CA 0.020 56.265 56.287 -0.071 0.000 1.054 200 K CB 0.160 32.587 32.500 -0.122 0.000 0.824 200 K HN 0.022 nan 8.250 nan 0.000 0.510 201 K N 0.304 120.671 120.400 -0.054 0.000 3.341 201 K HA -0.230 4.090 4.320 0.000 0.000 0.305 201 K C -0.709 175.846 176.600 -0.076 0.000 1.270 201 K CA 0.713 56.955 56.287 -0.076 0.000 0.897 201 K CB -1.579 30.877 32.500 -0.073 0.000 1.264 201 K HN 0.375 nan 8.250 nan 0.000 0.468 202 Q N 0.837 120.608 119.800 -0.048 0.000 2.340 202 Q HA 0.391 4.731 4.340 0.000 0.000 0.249 202 Q C 0.201 176.303 176.000 0.171 0.000 0.957 202 Q CA -0.270 55.538 55.803 0.008 0.000 0.882 202 Q CB 1.663 30.279 28.738 -0.204 0.000 1.235 202 Q HN 0.236 nan 8.270 nan 0.000 0.439 203 V N 0.488 120.527 119.914 0.208 0.000 2.581 203 V HA 0.881 5.001 4.120 0.000 0.000 0.303 203 V C -1.005 175.319 176.094 0.383 0.000 1.041 203 V CA -0.569 61.817 62.300 0.142 0.000 0.907 203 V CB 0.857 32.680 31.823 0.001 0.000 0.994 203 V HN 0.742 nan 8.190 nan 0.000 0.442 204 F N 1.325 121.357 119.950 0.136 0.000 2.713 204 F HA 0.868 5.396 4.527 0.000 0.000 0.311 204 F C -0.577 175.249 175.800 0.044 0.000 1.141 204 F CA -0.821 57.202 58.000 0.039 0.000 0.939 204 F CB 1.076 40.020 39.000 -0.094 0.000 1.325 204 F HN 0.484 nan 8.300 nan 0.000 0.453 205 S N 1.524 117.284 115.700 0.100 0.000 2.537 205 S HA 0.735 5.205 4.470 0.000 0.000 0.301 205 S C -0.824 173.804 174.600 0.046 0.000 1.092 205 S CA -0.937 57.330 58.200 0.112 0.000 1.048 205 S CB 1.694 65.043 63.200 0.248 0.000 1.053 205 S HN 0.501 nan 8.310 nan 0.000 0.501 206 K N 0.957 121.557 120.400 0.333 0.000 2.399 206 K HA 0.546 4.867 4.320 0.000 0.000 0.260 206 K C -1.222 175.799 176.600 0.701 0.000 1.049 206 K CA -0.824 55.793 56.287 0.551 0.000 0.890 206 K CB 1.128 33.956 32.500 0.547 0.000 1.430 206 K HN 0.376 nan 8.250 nan 0.000 0.459 207 I N 1.650 122.633 120.570 0.688 0.000 2.354 207 I HA 0.337 4.508 4.170 0.000 0.000 0.292 207 I C -0.606 175.813 176.117 0.504 0.000 0.989 207 I CA -0.501 61.102 61.300 0.506 0.000 1.188 207 I CB 0.609 38.813 38.000 0.340 0.000 1.342 207 I HN 0.473 nan 8.210 nan 0.000 0.457 208 F N 9.296 129.380 119.950 0.223 0.000 2.402 208 F HA 0.524 5.051 4.527 0.000 0.000 0.355 208 F C -0.894 175.163 175.800 0.429 0.000 1.123 208 F CA -0.632 57.375 58.000 0.012 0.000 1.021 208 F CB 0.847 39.746 39.000 -0.169 0.000 1.160 208 F HN 0.450 nan 8.300 nan 0.000 0.451 209 Y N 2.481 122.739 120.300 -0.071 0.000 2.609 209 Y HA 0.729 5.279 4.550 0.000 0.000 0.342 209 Y C -1.469 174.084 175.900 -0.578 0.000 1.058 209 Y CA -1.741 56.285 58.100 -0.122 0.000 1.055 209 Y CB 1.419 39.818 38.460 -0.102 0.000 1.292 209 Y HN 0.340 nan 8.280 nan 0.000 0.476 210 S N 0.556 115.703 115.700 -0.922 0.000 2.561 210 S HA 0.384 4.854 4.470 0.000 0.000 0.303 210 S C -0.479 173.755 174.600 -0.611 0.000 1.110 210 S CA -0.616 56.831 58.200 -1.255 0.000 1.034 210 S CB 1.163 63.037 63.200 -2.211 0.000 1.010 210 S HN 0.849 nan 8.310 nan 0.000 0.482 211 E N 1.878 121.793 120.200 -0.475 0.000 2.474 211 E HA 0.076 4.426 4.350 0.000 0.000 0.195 211 E C -0.570 175.876 176.600 -0.258 0.000 1.039 211 E CA 0.173 56.421 56.400 -0.253 0.000 0.881 211 E CB 0.274 29.884 29.700 -0.150 0.000 0.970 211 E HN 0.721 nan 8.360 nan 0.000 0.486 212 D N -0.180 120.009 120.400 -0.352 0.000 2.945 212 D HA 0.033 4.673 4.640 0.000 0.000 0.366 212 D C -0.463 175.697 176.300 -0.232 0.000 1.352 212 D CA -0.377 53.476 54.000 -0.245 0.000 0.810 212 D CB 0.006 40.683 40.800 -0.205 0.000 1.170 212 D HN -0.168 nan 8.370 nan 0.000 0.461 213 E N -0.210 119.833 120.200 -0.261 0.000 2.791 213 E HA -0.204 4.146 4.350 0.000 0.000 0.271 213 E C 1.110 177.623 176.600 -0.144 0.000 1.044 213 E CA 1.020 57.316 56.400 -0.173 0.000 0.814 213 E CB -2.071 27.617 29.700 -0.020 0.000 1.400 213 E HN 0.963 nan 8.360 nan 0.000 0.423 214 G N -0.376 108.196 108.800 -0.379 0.000 2.157 214 G HA2 -0.347 3.613 3.960 0.000 0.000 0.239 214 G HA3 -0.347 3.613 3.960 0.000 0.000 0.239 214 G C 0.938 175.875 174.900 0.060 0.000 0.982 214 G CA 0.562 45.576 45.100 -0.144 0.000 0.650 214 G HN 0.187 nan 8.290 nan 0.000 0.527 215 K N 0.315 120.643 120.400 -0.120 0.000 2.031 215 K HA 0.086 4.407 4.320 0.000 0.000 0.205 215 K C 1.530 178.122 176.600 -0.014 0.000 1.049 215 K CA 1.887 58.179 56.287 0.008 0.000 0.939 215 K CB -0.331 32.159 32.500 -0.017 0.000 0.717 215 K HN 0.894 nan 8.250 nan 0.000 0.438 216 T N -2.589 111.726 114.554 -0.397 0.000 2.903 216 T HA 0.567 4.918 4.350 0.000 0.000 0.299 216 T C -1.176 172.798 174.700 -1.210 0.000 1.093 216 T CA -0.951 60.689 62.100 -0.767 0.000 1.002 216 T CB 1.509 70.156 68.868 -0.367 0.000 1.127 216 T HN 0.078 nan 8.240 nan 0.000 0.488 217 W N 0.700 121.113 121.300 -1.478 0.000 2.864 217 W HA 0.734 5.394 4.660 0.000 0.000 0.343 217 W C -0.192 175.869 176.519 -0.763 0.000 1.109 217 W CA -0.783 55.888 57.345 -1.125 0.000 1.192 217 W CB 2.176 30.887 29.460 -1.248 0.000 1.426 217 W HN 0.701 nan 8.180 nan 0.000 0.529 218 K N 1.111 121.145 120.400 -0.609 0.000 2.444 218 K HA 0.680 5.001 4.320 0.000 0.000 0.252 218 K C -1.562 174.963 176.600 -0.125 0.000 0.993 218 K CA -1.030 55.076 56.287 -0.301 0.000 0.847 218 K CB 2.179 34.387 32.500 -0.486 0.000 1.340 218 K HN 0.182 nan 8.250 nan 0.000 0.446 219 F N 0.346 120.423 119.950 0.212 0.000 2.480 219 F HA 0.396 4.924 4.527 0.000 0.000 0.329 219 F C 1.060 177.082 175.800 0.369 0.000 1.091 219 F CA -0.322 57.892 58.000 0.356 0.000 0.972 219 F CB 1.788 40.965 39.000 0.296 0.000 1.150 219 F HN 0.614 nan 8.300 nan 0.000 0.467 220 G N 2.013 111.177 108.800 0.608 0.000 2.594 220 G HA2 0.157 4.117 3.960 0.000 0.000 0.243 220 G HA3 0.157 4.117 3.960 0.000 0.000 0.243 220 G C 0.436 175.565 174.900 0.381 0.000 1.229 220 G CA -0.451 44.924 45.100 0.459 0.000 0.843 220 G HN 0.773 nan 8.290 nan 0.000 0.578 221 K N 0.536 121.099 120.400 0.272 0.000 2.314 221 K HA 0.081 4.401 4.320 0.000 0.000 0.198 221 K C 1.620 178.287 176.600 0.112 0.000 1.045 221 K CA 0.451 56.841 56.287 0.172 0.000 0.988 221 K CB 0.315 32.887 32.500 0.119 0.000 0.783 221 K HN 0.486 nan 8.250 nan 0.000 0.484 222 G N 1.581 110.486 108.800 0.175 0.000 2.543 222 G HA2 0.422 4.382 3.960 0.000 0.000 0.290 222 G HA3 0.422 4.382 3.960 0.000 0.000 0.290 222 G C -0.589 174.075 174.900 -0.394 0.000 1.310 222 G CA -0.549 44.554 45.100 0.004 0.000 1.025 222 G HN 0.252 nan 8.290 nan 0.000 0.502 223 R N -2.042 117.835 120.500 -1.037 0.000 2.712 223 R HA 0.565 4.905 4.340 0.000 0.000 0.272 223 R C -0.088 175.225 176.300 -1.643 0.000 1.032 223 R CA -0.416 54.843 56.100 -1.401 0.000 0.874 223 R CB 0.660 30.564 30.300 -0.661 0.000 1.256 223 R HN 0.734 nan 8.270 nan 0.000 0.468 224 S N 0.952 115.716 115.700 -1.559 0.000 2.633 224 S HA 0.572 5.042 4.470 0.000 0.000 0.257 224 S C 0.695 174.950 174.600 -0.576 0.000 1.265 224 S CA -0.333 57.245 58.200 -1.036 0.000 0.980 224 S CB 0.484 63.368 63.200 -0.527 0.000 1.017 224 S HN 0.863 nan 8.310 nan 0.000 0.577 225 A N -0.202 122.473 122.820 -0.242 0.000 2.346 225 A HA 0.556 4.876 4.320 0.000 0.000 0.252 225 A C -0.098 177.391 177.584 -0.159 0.000 1.089 225 A CA -0.717 51.199 52.037 -0.202 0.000 0.797 225 A CB -0.538 18.487 19.000 0.041 0.000 1.047 225 A HN 0.652 nan 8.150 nan 0.000 0.494 226 F N 0.015 119.984 119.950 0.031 0.000 2.518 226 F HA 0.405 4.933 4.527 0.000 0.000 0.359 226 F C 1.685 177.546 175.800 0.102 0.000 1.118 226 F CA 1.614 59.660 58.000 0.077 0.000 1.287 226 F CB 0.671 39.693 39.000 0.036 0.000 1.132 226 F HN 0.893 nan 8.300 nan 0.000 0.587 227 G N 0.598 109.586 108.800 0.314 0.000 2.195 227 G HA2 -0.262 3.698 3.960 0.000 0.000 0.224 227 G HA3 -0.262 3.698 3.960 0.000 0.000 0.224 227 G C -0.353 174.666 174.900 0.197 0.000 0.990 227 G CA -0.365 44.867 45.100 0.219 0.000 0.639 227 G HN 0.731 nan 8.290 nan 0.000 0.514 228 C N 3.121 122.544 119.300 0.206 0.000 2.349 228 C HA 0.738 5.198 4.460 0.000 0.000 0.348 228 C C 1.163 176.274 174.990 0.202 0.000 1.223 228 C CA 0.054 59.195 59.018 0.205 0.000 1.746 228 C CB -0.385 27.495 27.740 0.234 0.000 2.360 228 C HN 0.857 nan 8.230 nan 0.000 0.533 229 S N 1.343 117.163 115.700 0.200 0.000 2.759 229 S HA 0.568 5.038 4.470 0.000 0.000 0.310 229 S C -0.298 174.428 174.600 0.210 0.000 1.123 229 S CA -0.617 57.713 58.200 0.218 0.000 0.959 229 S CB 0.370 63.712 63.200 0.236 0.000 1.172 229 S HN 0.744 nan 8.310 nan 0.000 0.539 230 E N 1.207 121.536 120.200 0.216 0.000 2.103 230 E HA -0.133 4.217 4.350 0.000 0.000 0.186 230 E C -2.241 174.455 176.600 0.159 0.000 1.392 230 E CA 0.334 56.832 56.400 0.163 0.000 0.691 230 E CB -1.472 28.296 29.700 0.113 0.000 1.068 230 E HN 0.509 nan 8.360 nan 0.000 0.328 231 P HA 0.119 nan 4.420 nan 0.000 0.275 231 P C -0.459 176.972 177.300 0.219 0.000 1.227 231 P CA -0.072 63.167 63.100 0.232 0.000 0.781 231 P CB 1.589 33.471 31.700 0.303 0.000 0.906 232 V N 2.086 122.137 119.914 0.227 0.000 2.588 232 V HA 0.758 4.878 4.120 0.000 0.000 0.304 232 V C -0.919 175.388 176.094 0.355 0.000 1.042 232 V CA -0.702 61.757 62.300 0.264 0.000 0.877 232 V CB 1.504 33.476 31.823 0.248 0.000 0.996 232 V HN 0.837 nan 8.190 nan 0.000 0.425 233 A N 6.354 129.369 122.820 0.325 0.000 2.454 233 A HA 1.010 5.330 4.320 0.000 0.000 0.302 233 A C -1.310 176.396 177.584 0.203 0.000 1.079 233 A CA -0.614 51.602 52.037 0.299 0.000 0.731 233 A CB 1.813 20.928 19.000 0.192 0.000 1.299 233 A HN 1.695 nan 8.150 nan 0.000 0.413 234 L N -1.734 119.567 121.223 0.130 0.000 2.409 234 L HA 0.847 5.187 4.340 0.000 0.000 0.255 234 L C -0.551 176.356 176.870 0.062 0.000 1.027 234 L CA -0.651 54.200 54.840 0.019 0.000 0.834 234 L CB 1.604 43.552 42.059 -0.186 0.000 1.426 234 L HN 0.709 nan 8.230 nan 0.000 0.411 235 E N 0.989 121.229 120.200 0.067 0.000 2.175 235 E HA 0.369 4.720 4.350 0.000 0.000 0.278 235 E C -1.999 174.713 176.600 0.186 0.000 0.969 235 E CA -0.658 55.797 56.400 0.091 0.000 0.796 235 E CB 1.293 31.013 29.700 0.033 0.000 1.104 235 E HN 0.675 nan 8.360 nan 0.000 0.395 236 W N 5.603 126.886 121.300 -0.030 0.000 2.968 236 W HA 0.183 4.843 4.660 0.000 0.000 0.337 236 W C -0.959 175.550 176.519 -0.017 0.000 1.060 236 W CA -0.496 56.837 57.345 -0.020 0.000 1.240 236 W CB 1.046 30.501 29.460 -0.008 0.000 1.370 236 W HN 0.755 nan 8.180 nan 0.000 0.459 237 E N 3.369 123.353 120.200 -0.360 0.000 2.297 237 E HA -0.230 4.120 4.350 0.000 0.000 0.228 237 E C 0.997 177.542 176.600 -0.091 0.000 1.213 237 E CA 1.232 57.465 56.400 -0.278 0.000 0.712 237 E CB -1.321 28.209 29.700 -0.284 0.000 1.202 237 E HN 1.016 nan 8.360 nan 0.000 0.376 238 G N -0.075 108.681 108.800 -0.073 0.000 2.184 238 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 238 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 238 G C 0.144 175.033 174.900 -0.017 0.000 0.975 238 G CA 1.038 46.112 45.100 -0.044 0.000 0.642 238 G HN 0.333 nan 8.290 nan 0.000 0.536 239 K N -0.451 119.963 120.400 0.023 0.000 2.385 239 K HA 0.728 5.049 4.320 0.000 0.000 0.248 239 K C 0.001 176.624 176.600 0.039 0.000 0.955 239 K CA -1.072 55.228 56.287 0.021 0.000 0.816 239 K CB 2.026 34.554 32.500 0.047 0.000 1.250 239 K HN 0.089 nan 8.250 nan 0.000 0.434 240 L N 2.732 123.945 121.223 -0.016 0.000 2.349 240 L HA 0.383 4.723 4.340 0.000 0.000 0.275 240 L C -0.186 176.695 176.870 0.018 0.000 1.115 240 L CA -0.400 54.434 54.840 -0.011 0.000 0.820 240 L CB 0.318 42.324 42.059 -0.089 0.000 1.135 240 L HN 0.395 nan 8.230 nan 0.000 0.445 241 I N 4.396 125.026 120.570 0.100 0.000 2.382 241 I HA 0.323 4.493 4.170 0.000 0.000 0.286 241 I C -0.670 175.596 176.117 0.249 0.000 1.002 241 I CA -0.460 60.942 61.300 0.170 0.000 1.135 241 I CB 1.708 39.850 38.000 0.236 0.000 1.288 241 I HN 0.402 nan 8.210 nan 0.000 0.448 242 I N 6.356 127.026 120.570 0.166 0.000 2.330 242 I HA 0.285 4.456 4.170 0.000 0.000 0.289 242 I C 0.050 176.297 176.117 0.218 0.000 1.001 242 I CA -0.188 61.233 61.300 0.200 0.000 1.193 242 I CB 0.977 39.035 38.000 0.096 0.000 1.345 242 I HN 0.449 nan 8.210 nan 0.000 0.461 243 N N 5.164 123.942 118.700 0.130 0.000 2.476 243 N HA 0.355 5.096 4.740 0.000 0.000 0.257 243 N C -0.698 174.861 175.510 0.080 0.000 0.970 243 N CA -0.266 52.746 53.050 -0.063 0.000 0.938 243 N CB 1.303 39.441 38.487 -0.581 0.000 1.144 243 N HN 0.712 nan 8.380 nan 0.000 0.500 244 T N 0.302 114.940 114.554 0.140 0.000 2.945 244 T HA 0.480 4.831 4.350 0.000 0.000 0.286 244 T C 0.223 175.011 174.700 0.147 0.000 1.025 244 T CA -0.937 61.278 62.100 0.191 0.000 1.039 244 T CB 1.745 70.781 68.868 0.282 0.000 1.068 244 T HN 0.496 nan 8.240 nan 0.000 0.497 245 R N 1.199 121.794 120.500 0.159 0.000 2.308 245 R HA 0.585 4.925 4.340 0.000 0.000 0.305 245 R C -1.469 174.915 176.300 0.140 0.000 1.053 245 R CA -0.590 55.598 56.100 0.147 0.000 0.957 245 R CB 0.575 30.962 30.300 0.145 0.000 1.022 245 R HN 0.571 nan 8.270 nan 0.000 0.461 246 V N 4.627 124.607 119.914 0.110 0.000 2.419 246 V HA 0.154 4.274 4.120 0.000 0.000 0.287 246 V C -0.757 175.370 176.094 0.055 0.000 1.017 246 V CA -1.053 61.308 62.300 0.101 0.000 0.844 246 V CB 1.424 33.304 31.823 0.095 0.000 1.011 246 V HN 0.831 nan 8.190 nan 0.000 0.429 247 D N 3.512 123.931 120.400 0.032 0.000 2.455 247 D HA 0.191 4.831 4.640 0.000 0.000 0.241 247 D C 0.544 176.802 176.300 -0.070 0.000 1.138 247 D CA 0.791 54.690 54.000 -0.169 0.000 0.877 247 D CB 0.340 40.990 40.800 -0.250 0.000 1.187 247 D HN 0.691 nan 8.370 nan 0.000 0.451 248 Y N -0.639 119.670 120.300 0.015 0.000 4.841 248 Y HA -0.322 4.228 4.550 0.000 0.000 0.242 248 Y C 0.856 176.762 175.900 0.010 0.000 1.002 248 Y CA 0.680 58.779 58.100 -0.002 0.000 2.011 248 Y CB -0.932 37.525 38.460 -0.005 0.000 1.554 248 Y HN 0.322 nan 8.280 nan 0.000 0.618 249 R N -0.148 120.411 120.500 0.098 0.000 2.781 249 R HA 0.555 4.896 4.340 0.000 0.000 0.269 249 R C -0.236 176.073 176.300 0.015 0.000 1.025 249 R CA -1.296 54.842 56.100 0.063 0.000 0.914 249 R CB 1.097 31.439 30.300 0.071 0.000 1.236 249 R HN 0.097 nan 8.270 nan 0.000 0.465 250 R N 1.258 121.747 120.500 -0.018 0.000 2.643 250 R HA 0.196 4.536 4.340 0.000 0.000 0.270 250 R C 0.197 176.456 176.300 -0.068 0.000 1.061 250 R CA -0.172 55.887 56.100 -0.068 0.000 1.107 250 R CB 0.477 30.699 30.300 -0.129 0.000 0.999 250 R HN 0.214 nan 8.270 nan 0.000 0.460 251 R N 2.174 122.631 120.500 -0.070 0.000 2.522 251 R HA 0.066 4.407 4.340 0.000 0.000 0.284 251 R C -0.179 176.057 176.300 -0.108 0.000 1.032 251 R CA 0.101 56.175 56.100 -0.044 0.000 1.049 251 R CB 0.289 30.581 30.300 -0.013 0.000 0.956 251 R HN 0.336 nan 8.270 nan 0.000 0.422 252 L N 3.302 124.483 121.223 -0.071 0.000 2.307 252 L HA 0.434 4.775 4.340 0.000 0.000 0.282 252 L C -0.400 176.359 176.870 -0.184 0.000 1.051 252 L CA -0.870 53.867 54.840 -0.172 0.000 0.804 252 L CB 1.662 43.658 42.059 -0.105 0.000 1.197 252 L HN 0.293 nan 8.230 nan 0.000 0.431 253 V N 2.920 122.619 119.914 -0.360 0.000 2.540 253 V HA 0.457 4.577 4.120 0.000 0.000 0.302 253 V C -0.928 174.930 176.094 -0.394 0.000 1.035 253 V CA -0.687 61.462 62.300 -0.251 0.000 0.873 253 V CB 1.626 33.330 31.823 -0.199 0.000 0.992 253 V HN 0.435 nan 8.190 nan 0.000 0.428 254 Y N 1.511 121.849 120.300 0.062 0.000 2.562 254 Y HA 0.637 5.188 4.550 0.001 0.000 0.343 254 Y C 0.311 176.195 175.900 -0.027 0.000 1.025 254 Y CA -0.875 57.266 58.100 0.067 0.000 1.082 254 Y CB 1.952 40.544 38.460 0.220 0.000 1.264 254 Y HN 0.553 nan 8.280 nan 0.000 0.478 255 E N 0.617 120.895 120.200 0.131 0.000 2.238 255 E HA 0.576 4.926 4.350 0.000 0.000 0.267 255 E C -1.332 175.229 176.600 -0.066 0.000 0.887 255 E CA -0.876 55.537 56.400 0.020 0.000 0.769 255 E CB 2.294 32.017 29.700 0.039 0.000 1.187 255 E HN 0.401 nan 8.360 nan 0.000 0.416 256 S N 0.757 116.365 115.700 -0.152 0.000 2.619 256 S HA 0.249 4.719 4.470 0.000 0.000 0.280 256 S C -0.240 174.290 174.600 -0.116 0.000 1.150 256 S CA -0.600 57.485 58.200 -0.192 0.000 0.978 256 S CB 1.247 64.188 63.200 -0.432 0.000 1.041 256 S HN 0.386 nan 8.310 nan 0.000 0.485 257 S N 2.544 118.203 115.700 -0.068 0.000 2.556 257 S HA 0.126 4.596 4.470 0.000 0.000 0.216 257 S C -0.107 174.451 174.600 -0.069 0.000 0.970 257 S CA -0.120 58.048 58.200 -0.054 0.000 0.912 257 S CB -0.163 63.022 63.200 -0.026 0.000 0.790 257 S HN 0.853 nan 8.310 nan 0.000 0.504 258 D N 0.232 120.585 120.400 -0.080 0.000 2.945 258 D HA 0.274 4.915 4.640 0.000 0.000 0.366 258 D C 0.292 176.515 176.300 -0.128 0.000 1.352 258 D CA -0.541 53.412 54.000 -0.079 0.000 0.810 258 D CB -0.294 40.492 40.800 -0.023 0.000 1.170 258 D HN -0.140 nan 8.370 nan 0.000 0.461 259 M N 0.810 120.285 119.600 -0.209 0.000 2.393 259 M HA -0.159 4.322 4.480 0.000 0.000 0.201 259 M C 1.171 177.389 176.300 -0.137 0.000 0.403 259 M CA 1.138 56.239 55.300 -0.333 0.000 0.471 259 M CB -2.055 30.080 32.600 -0.775 0.000 1.669 259 M HN 0.851 nan 8.290 nan 0.000 0.864 260 G N -0.804 107.951 108.800 -0.074 0.000 2.157 260 G HA2 -0.317 3.644 3.960 0.000 0.000 0.248 260 G HA3 -0.317 3.644 3.960 0.000 0.000 0.248 260 G C 0.714 175.832 174.900 0.363 0.000 0.979 260 G CA 0.522 45.705 45.100 0.139 0.000 0.650 260 G HN 0.519 nan 8.290 nan 0.000 0.529 261 N N 0.412 119.230 118.700 0.197 0.000 2.270 261 N HA 0.033 4.773 4.740 0.000 0.000 0.181 261 N C 1.164 176.814 175.510 0.232 0.000 1.016 261 N CA 1.785 54.956 53.050 0.202 0.000 0.870 261 N CB 0.025 38.586 38.487 0.123 0.000 0.979 261 N HN 0.842 nan 8.380 nan 0.000 0.431 262 T N -2.516 112.174 114.554 0.226 0.000 2.893 262 T HA 0.522 4.872 4.350 0.000 0.000 0.293 262 T C -1.272 173.607 174.700 0.299 0.000 1.027 262 T CA -0.779 61.473 62.100 0.254 0.000 0.988 262 T CB 1.399 70.347 68.868 0.133 0.000 1.043 262 T HN -0.019 nan 8.240 nan 0.000 0.461 263 W N 2.088 123.400 121.300 0.020 0.000 2.600 263 W HA 0.724 5.385 4.660 0.000 0.000 0.325 263 W C -1.121 175.471 176.519 0.122 0.000 1.034 263 W CA -1.151 56.220 57.345 0.043 0.000 1.226 263 W CB 1.768 31.162 29.460 -0.110 0.000 1.379 263 W HN 0.625 nan 8.180 nan 0.000 0.466 264 L N 2.969 124.398 121.223 0.343 0.000 2.362 264 L HA 0.433 4.773 4.340 0.000 0.000 0.275 264 L C 0.169 177.206 176.870 0.278 0.000 0.998 264 L CA -0.940 54.060 54.840 0.267 0.000 0.820 264 L CB 1.528 43.670 42.059 0.138 0.000 1.270 264 L HN 0.461 nan 8.230 nan 0.000 0.415 265 E N 3.330 123.646 120.200 0.193 0.000 2.376 265 E HA 0.312 4.663 4.350 0.000 0.000 0.266 265 E C -0.446 176.081 176.600 -0.123 0.000 1.009 265 E CA -0.166 56.174 56.400 -0.101 0.000 0.902 265 E CB 1.073 30.668 29.700 -0.175 0.000 0.972 265 E HN 0.772 nan 8.360 nan 0.000 0.439 266 A N 5.179 127.887 122.820 -0.188 0.000 3.091 266 A HA 0.128 4.448 4.320 0.000 0.000 0.264 266 A C 1.130 178.610 177.584 -0.173 0.000 1.673 266 A CA -0.189 51.768 52.037 -0.134 0.000 1.362 266 A CB -0.754 18.178 19.000 -0.112 0.000 1.137 266 A HN 0.597 nan 8.150 nan 0.000 0.617 267 V N -1.009 118.779 119.914 -0.210 0.000 2.759 267 V HA -0.026 4.094 4.120 0.000 0.000 0.256 267 V C 1.649 177.669 176.094 -0.123 0.000 1.080 267 V CA 2.060 64.176 62.300 -0.308 0.000 1.101 267 V CB -0.811 30.532 31.823 -0.800 0.000 0.698 267 V HN 0.543 nan 8.190 nan 0.000 0.477 268 G N 0.005 108.766 108.800 -0.065 0.000 2.985 268 G HA2 0.241 4.201 3.960 0.000 0.000 0.209 268 G HA3 0.241 4.201 3.960 0.000 0.000 0.209 268 G C 1.062 175.965 174.900 0.005 0.000 1.165 268 G CA 1.024 46.147 45.100 0.040 0.000 0.776 268 G HN 0.695 nan 8.290 nan 0.000 0.541 269 T N -2.641 111.893 114.554 -0.033 0.000 3.464 269 T HA 0.209 4.559 4.350 0.000 0.000 0.222 269 T C 1.779 176.396 174.700 -0.137 0.000 0.982 269 T CA -0.082 61.963 62.100 -0.092 0.000 1.132 269 T CB 0.051 68.842 68.868 -0.129 0.000 1.226 269 T HN -0.007 nan 8.240 nan 0.000 0.346 270 L N 0.936 122.033 121.223 -0.210 0.000 2.642 270 L HA 0.444 4.784 4.340 0.000 0.000 0.233 270 L C 1.131 177.751 176.870 -0.417 0.000 1.077 270 L CA -0.207 54.410 54.840 -0.372 0.000 0.879 270 L CB 0.478 42.379 42.059 -0.265 0.000 1.151 270 L HN 0.253 nan 8.230 nan 0.000 0.495 271 S N 0.789 116.295 115.700 -0.324 0.000 2.533 271 S HA 0.152 4.622 4.470 0.000 0.000 0.282 271 S C 0.916 175.199 174.600 -0.528 0.000 1.304 271 S CA 0.055 58.027 58.200 -0.381 0.000 1.063 271 S CB 0.064 63.045 63.200 -0.365 0.000 0.881 271 S HN 0.409 nan 8.310 nan 0.000 0.493 272 R N 1.436 121.617 120.500 -0.533 0.000 3.954 272 R HA -0.161 4.179 4.340 0.000 0.000 0.422 272 R C 0.919 176.859 176.300 -0.600 0.000 1.091 272 R CA 0.857 56.561 56.100 -0.659 0.000 1.168 272 R CB -2.659 26.941 30.300 -1.168 0.000 1.752 272 R HN 0.489 nan 8.270 nan 0.000 0.547 273 V N -0.240 119.317 119.914 -0.595 0.000 2.323 273 V HA -0.127 3.994 4.120 0.000 0.000 0.244 273 V C 1.247 176.951 176.094 -0.649 0.000 1.041 273 V CA 1.621 63.501 62.300 -0.700 0.000 1.025 273 V CB -0.146 30.991 31.823 -1.142 0.000 0.656 273 V HN 0.248 nan 8.190 nan 0.000 0.451 274 W N 0.691 121.741 121.300 -0.416 0.000 2.331 274 W HA 0.611 5.272 4.660 0.000 0.000 0.306 274 W C 0.430 176.766 176.519 -0.305 0.000 1.162 274 W CA -0.610 56.489 57.345 -0.410 0.000 1.232 274 W CB 0.594 29.754 29.460 -0.500 0.000 1.235 274 W HN 0.143 nan 8.180 nan 0.000 0.479 275 G N 3.843 112.626 108.800 -0.028 0.000 2.389 275 G HA2 0.411 4.372 3.960 0.000 0.000 0.317 275 G HA3 0.411 4.372 3.960 0.000 0.000 0.317 275 G C -1.839 173.035 174.900 -0.043 0.000 1.137 275 G CA -1.204 43.875 45.100 -0.034 0.000 0.870 275 G HN 0.132 nan 8.290 nan 0.000 0.496 276 P HA 0.063 nan 4.420 nan 0.000 0.241 276 P C 0.280 177.667 177.300 0.145 0.000 1.191 276 P CA 0.470 63.617 63.100 0.078 0.000 0.771 276 P CB 0.374 32.110 31.700 0.059 0.000 0.929 277 S N -3.954 111.816 115.700 0.116 0.000 2.595 277 S HA 0.402 4.873 4.470 0.000 0.000 0.270 277 S C -2.734 171.937 174.600 0.117 0.000 1.145 277 S CA -1.256 57.028 58.200 0.140 0.000 0.825 277 S CB 1.301 64.555 63.200 0.090 0.000 1.107 277 S HN -0.349 nan 8.310 nan 0.000 0.461 278 P HA -0.118 nan 4.420 nan 0.000 0.216 278 P C 0.664 177.975 177.300 0.019 0.000 1.154 278 P CA 1.609 64.732 63.100 0.038 0.000 0.865 278 P CB 0.009 31.655 31.700 -0.090 0.000 0.789 279 K N -1.698 118.713 120.400 0.018 0.000 2.374 279 K HA 0.217 4.537 4.320 0.000 0.000 0.196 279 K C 0.321 176.938 176.600 0.028 0.000 1.023 279 K CA 0.120 56.415 56.287 0.014 0.000 1.103 279 K CB 0.021 32.524 32.500 0.006 0.000 0.848 279 K HN -0.104 nan 8.250 nan 0.000 0.528 280 S N 2.564 118.288 115.700 0.039 0.000 3.614 280 S HA -0.122 4.349 4.470 0.000 0.000 0.360 280 S C -0.037 174.598 174.600 0.059 0.000 1.023 280 S CA 1.137 59.361 58.200 0.040 0.000 1.114 280 S CB -1.296 61.918 63.200 0.023 0.000 0.907 280 S HN 0.681 nan 8.310 nan 0.000 0.470 281 N N -0.433 118.313 118.700 0.077 0.000 2.536 281 N HA 0.186 4.926 4.740 0.000 0.000 0.286 281 N C -0.366 175.272 175.510 0.214 0.000 1.577 281 N CA -0.538 52.593 53.050 0.134 0.000 0.883 281 N CB 0.437 38.969 38.487 0.076 0.000 1.390 281 N HN 0.303 nan 8.380 nan 0.000 0.491 282 Q N -0.223 119.642 119.800 0.108 0.000 2.587 282 Q HA 0.585 4.925 4.340 0.000 0.000 0.293 282 Q C -2.879 172.840 176.000 -0.469 0.000 1.083 282 Q CA -1.709 54.061 55.803 -0.056 0.000 0.792 282 Q CB 1.251 29.942 28.738 -0.078 0.000 1.484 282 Q HN 0.035 nan 8.270 nan 0.000 0.446 283 P HA 0.030 nan 4.420 nan 0.000 0.267 283 P C -0.090 177.047 177.300 -0.271 0.000 1.200 283 P CA 0.424 63.080 63.100 -0.740 0.000 0.772 283 P CB 0.392 31.502 31.700 -0.983 0.000 0.855 284 G N 0.888 109.619 108.800 -0.114 0.000 2.546 284 G HA2 0.478 4.438 3.960 0.000 0.000 0.239 284 G HA3 0.478 4.438 3.960 0.000 0.000 0.239 284 G C -0.560 174.417 174.900 0.128 0.000 1.476 284 G CA -0.181 44.983 45.100 0.106 0.000 1.064 284 G HN 0.568 nan 8.290 nan 0.000 0.561 285 S N -2.213 113.567 115.700 0.134 0.000 2.565 285 S HA 0.347 4.817 4.470 0.000 0.000 0.269 285 S C -0.875 173.623 174.600 -0.170 0.000 1.153 285 S CA -0.556 57.625 58.200 -0.031 0.000 0.835 285 S CB 1.689 64.656 63.200 -0.389 0.000 1.122 285 S HN 0.738 nan 8.310 nan 0.000 0.462 286 Q N 1.604 121.067 119.800 -0.561 0.000 2.421 286 Q HA 0.437 4.777 4.340 0.000 0.000 0.255 286 Q C -1.053 174.663 176.000 -0.473 0.000 1.013 286 Q CA 0.511 55.881 55.803 -0.723 0.000 0.895 286 Q CB 0.846 28.570 28.738 -1.691 0.000 1.271 286 Q HN 0.649 nan 8.270 nan 0.000 0.460 287 S N 1.428 116.961 115.700 -0.279 0.000 2.546 287 S HA 0.280 4.751 4.470 0.000 0.000 0.274 287 S C -1.137 173.387 174.600 -0.126 0.000 1.121 287 S CA -0.611 57.426 58.200 -0.271 0.000 0.887 287 S CB 1.869 64.909 63.200 -0.266 0.000 1.094 287 S HN 0.637 nan 8.310 nan 0.000 0.474 288 S N 1.696 117.319 115.700 -0.129 0.000 2.545 288 S HA 0.727 5.198 4.470 0.000 0.000 0.275 288 S C -1.290 173.417 174.600 0.178 0.000 1.299 288 S CA -0.218 58.002 58.200 0.033 0.000 1.048 288 S CB 0.059 63.278 63.200 0.032 0.000 0.938 288 S HN 0.526 nan 8.310 nan 0.000 0.496 289 F N 4.153 124.152 119.950 0.082 0.000 2.991 289 F HA 0.433 4.960 4.527 0.000 0.000 0.355 289 F C -0.559 175.330 175.800 0.149 0.000 1.262 289 F CA -0.270 57.830 58.000 0.167 0.000 1.127 289 F CB 1.190 40.328 39.000 0.230 0.000 1.447 289 F HN 0.685 nan 8.300 nan 0.000 0.584 290 T N 2.065 116.563 114.554 -0.092 0.000 2.896 290 T HA 0.917 5.267 4.350 0.000 0.000 0.297 290 T C -0.967 173.672 174.700 -0.101 0.000 1.108 290 T CA -0.796 61.256 62.100 -0.080 0.000 1.004 290 T CB 1.803 70.709 68.868 0.064 0.000 1.159 290 T HN 0.921 nan 8.240 nan 0.000 0.499 291 A N 1.539 124.348 122.820 -0.018 0.000 2.304 291 A HA 0.880 5.200 4.320 0.000 0.000 0.323 291 A C 0.148 177.812 177.584 0.132 0.000 1.195 291 A CA -0.606 51.489 52.037 0.097 0.000 0.826 291 A CB 0.537 19.651 19.000 0.191 0.000 1.184 291 A HN 1.861 nan 8.150 nan 0.000 0.496 292 V N -0.648 119.360 119.914 0.157 0.000 3.182 292 V HA 0.871 4.992 4.120 0.000 0.000 0.308 292 V C -0.419 175.761 176.094 0.143 0.000 1.240 292 V CA -0.684 61.710 62.300 0.157 0.000 1.063 292 V CB 1.543 33.466 31.823 0.167 0.000 1.076 292 V HN 0.693 nan 8.190 nan 0.000 0.446 293 T N 2.506 117.158 114.554 0.163 0.000 2.791 293 T HA 0.750 5.100 4.350 0.000 0.000 0.288 293 T C -0.540 174.251 174.700 0.152 0.000 0.999 293 T CA 0.069 62.250 62.100 0.135 0.000 0.952 293 T CB 0.620 69.561 68.868 0.122 0.000 0.938 293 T HN 0.628 nan 8.240 nan 0.000 0.444 294 I N 2.788 123.384 120.570 0.044 0.000 2.418 294 I HA 0.301 4.471 4.170 0.000 0.000 0.287 294 I C 0.106 176.244 176.117 0.035 0.000 1.008 294 I CA -0.721 60.570 61.300 -0.015 0.000 1.104 294 I CB 1.451 39.315 38.000 -0.227 0.000 1.264 294 I HN 0.574 nan 8.210 nan 0.000 0.438 295 E N 4.830 125.074 120.200 0.073 0.000 2.297 295 E HA -0.260 4.090 4.350 0.000 0.000 0.228 295 E C 1.083 177.714 176.600 0.052 0.000 1.213 295 E CA 0.954 57.386 56.400 0.053 0.000 0.712 295 E CB -1.286 28.427 29.700 0.022 0.000 1.202 295 E HN 1.231 nan 8.360 nan 0.000 0.376 296 G N -0.539 108.300 108.800 0.065 0.000 2.189 296 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 296 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 296 G C 0.333 175.269 174.900 0.060 0.000 0.975 296 G CA 0.870 46.003 45.100 0.056 0.000 0.644 296 G HN 0.327 nan 8.290 nan 0.000 0.537 297 M N 0.049 119.694 119.600 0.075 0.000 2.167 297 M HA 0.513 4.994 4.480 0.000 0.000 0.333 297 M C 0.325 176.700 176.300 0.124 0.000 1.030 297 M CA -0.971 54.391 55.300 0.104 0.000 0.963 297 M CB 1.815 34.496 32.600 0.135 0.000 1.589 297 M HN 0.062 nan 8.290 nan 0.000 0.431 298 R N 2.809 123.378 120.500 0.116 0.000 2.449 298 R HA 0.428 4.768 4.340 0.000 0.000 0.296 298 R C -0.980 175.548 176.300 0.380 0.000 1.047 298 R CA -0.048 56.140 56.100 0.146 0.000 1.018 298 R CB 0.175 30.437 30.300 -0.063 0.000 0.962 298 R HN 0.626 nan 8.270 nan 0.000 0.428 299 V N 1.021 121.168 119.914 0.389 0.000 3.167 299 V HA 0.645 4.765 4.120 0.000 0.000 0.310 299 V C -0.388 175.882 176.094 0.293 0.000 1.207 299 V CA -1.256 61.288 62.300 0.406 0.000 1.059 299 V CB 2.345 34.331 31.823 0.271 0.000 1.079 299 V HN 0.635 nan 8.190 nan 0.000 0.446 300 M N 1.768 121.452 119.600 0.139 0.000 2.383 300 M HA 0.650 5.130 4.480 0.000 0.000 0.325 300 M C -1.371 175.032 176.300 0.172 0.000 1.092 300 M CA -0.388 54.941 55.300 0.049 0.000 0.961 300 M CB 2.070 34.595 32.600 -0.126 0.000 1.672 300 M HN 0.534 nan 8.290 nan 0.000 0.438 301 L N 2.990 124.308 121.223 0.160 0.000 2.341 301 L HA 0.659 4.999 4.340 0.000 0.000 0.278 301 L C -1.291 175.806 176.870 0.378 0.000 1.005 301 L CA -0.557 54.430 54.840 0.245 0.000 0.818 301 L CB 1.603 43.754 42.059 0.154 0.000 1.259 301 L HN 0.577 nan 8.230 nan 0.000 0.418 302 F N 2.159 122.253 119.950 0.240 0.000 2.556 302 F HA 0.659 5.186 4.527 0.000 0.000 0.314 302 F C -0.300 175.562 175.800 0.103 0.000 1.106 302 F CA -0.311 57.771 58.000 0.137 0.000 0.911 302 F CB 2.133 41.046 39.000 -0.145 0.000 1.190 302 F HN 0.462 nan 8.300 nan 0.000 0.448 303 T N 2.699 116.806 114.554 -0.744 0.000 2.876 303 T HA 0.527 4.878 4.350 0.000 0.000 0.289 303 T C -1.492 172.715 174.700 -0.821 0.000 1.014 303 T CA -0.563 61.214 62.100 -0.538 0.000 0.986 303 T CB 1.654 70.367 68.868 -0.258 0.000 1.021 303 T HN 0.849 nan 8.240 nan 0.000 0.458 304 H N 1.966 120.752 119.070 -0.473 0.000 3.112 304 H HA 0.393 4.949 4.556 0.000 0.000 0.347 304 H C -3.248 172.038 175.328 -0.070 0.000 1.188 304 H CA -1.469 54.394 56.048 -0.309 0.000 1.240 304 H CB 2.649 32.226 29.762 -0.309 0.000 1.920 304 H HN 0.452 nan 8.280 nan 0.000 0.535 305 P HA 0.096 nan 4.420 nan 0.000 0.271 305 P C 0.969 178.395 177.300 0.210 0.000 1.218 305 P CA -0.239 62.856 63.100 -0.008 0.000 0.780 305 P CB 1.498 33.149 31.700 -0.081 0.000 0.901 306 L N 0.726 122.013 121.223 0.106 0.000 2.341 306 L HA 0.005 4.345 4.340 0.000 0.000 0.214 306 L C 0.750 177.755 176.870 0.225 0.000 1.115 306 L CA 0.547 55.492 54.840 0.175 0.000 0.820 306 L CB -0.777 41.297 42.059 0.026 0.000 0.944 306 L HN 0.462 nan 8.230 nan 0.000 0.452 307 N N -0.311 118.466 118.700 0.128 0.000 2.738 307 N HA -0.253 4.487 4.740 0.000 0.000 0.249 307 N C 0.574 176.258 175.510 0.289 0.000 1.047 307 N CA 0.355 53.501 53.050 0.159 0.000 0.707 307 N CB -1.456 37.112 38.487 0.135 0.000 0.937 307 N HN 0.307 nan 8.380 nan 0.000 0.545 308 F N 0.010 119.988 119.950 0.048 0.000 2.171 308 F HA -0.198 4.330 4.527 0.000 0.000 0.300 308 F C 2.080 177.897 175.800 0.029 0.000 1.090 308 F CA 0.906 58.929 58.000 0.038 0.000 1.293 308 F CB 0.049 39.070 39.000 0.035 0.000 1.013 308 F HN 0.220 nan 8.300 nan 0.000 0.486 309 K N 0.275 120.809 120.400 0.223 0.000 2.155 309 K HA 0.112 4.432 4.320 0.000 0.000 0.203 309 K C 1.001 177.653 176.600 0.086 0.000 1.052 309 K CA 0.559 56.923 56.287 0.128 0.000 0.948 309 K CB -0.352 32.207 32.500 0.098 0.000 0.728 309 K HN 0.364 nan 8.250 nan 0.000 0.448 310 G N 0.844 109.689 108.800 0.076 0.000 2.757 310 G HA2 -0.264 3.696 3.960 0.000 0.000 0.638 310 G HA3 -0.264 3.696 3.960 0.000 0.000 0.638 310 G C -0.487 174.404 174.900 -0.015 0.000 1.344 310 G CA -0.269 44.844 45.100 0.022 0.000 0.855 310 G HN 0.313 nan 8.290 nan 0.000 0.537 311 R N -2.075 118.350 120.500 -0.124 0.000 3.910 311 R HA -0.229 4.112 4.340 0.000 0.000 0.415 311 R C 1.022 177.133 176.300 -0.314 0.000 0.241 311 R CA 2.258 58.182 56.100 -0.292 0.000 1.327 311 R CB -1.325 28.989 30.300 0.024 0.000 1.012 311 R HN 0.834 nan 8.270 nan 0.000 0.557 312 W N 1.218 122.549 121.300 0.052 0.000 3.123 312 W HA 0.241 4.901 4.660 0.000 0.000 0.383 312 W C 1.474 178.022 176.519 0.048 0.000 1.102 312 W CA -0.190 57.180 57.345 0.042 0.000 1.865 312 W CB -0.063 29.415 29.460 0.030 0.000 1.111 312 W HN 0.345 nan 8.180 nan 0.000 0.621 313 L N 0.761 122.104 121.223 0.199 0.000 2.046 313 L HA -0.096 4.244 4.340 0.000 0.000 0.208 313 L C 1.097 178.023 176.870 0.093 0.000 1.077 313 L CA 1.311 56.227 54.840 0.127 0.000 0.747 313 L CB -0.601 41.512 42.059 0.091 0.000 0.896 313 L HN -0.056 nan 8.230 nan 0.000 0.432 314 R N 1.456 122.005 120.500 0.082 0.000 3.146 314 R HA -0.141 4.199 4.340 0.000 0.000 0.250 314 R C -0.427 175.887 176.300 0.022 0.000 0.912 314 R CA 0.550 56.685 56.100 0.058 0.000 0.633 314 R CB -1.830 28.516 30.300 0.076 0.000 1.180 314 R HN 0.592 nan 8.270 nan 0.000 0.464 315 D N 0.848 121.252 120.400 0.006 0.000 2.358 315 D HA 0.177 4.817 4.640 0.000 0.000 0.244 315 D C 0.063 176.298 176.300 -0.107 0.000 1.163 315 D CA -0.531 53.443 54.000 -0.043 0.000 0.945 315 D CB 0.543 41.316 40.800 -0.044 0.000 1.152 315 D HN 0.275 nan 8.370 nan 0.000 0.451 316 R N -0.895 119.517 120.500 -0.148 0.000 3.055 316 R HA -0.188 4.152 4.340 0.000 0.000 0.265 316 R C -0.611 175.590 176.300 -0.164 0.000 0.947 316 R CA -0.232 55.742 56.100 -0.209 0.000 0.652 316 R CB -1.777 28.286 30.300 -0.395 0.000 1.367 316 R HN 0.446 nan 8.270 nan 0.000 0.441 317 L N 1.764 122.883 121.223 -0.172 0.000 2.584 317 L HA 0.081 4.421 4.340 0.000 0.000 0.272 317 L C 0.049 176.819 176.870 -0.166 0.000 1.195 317 L CA 0.825 55.554 54.840 -0.186 0.000 0.920 317 L CB 0.393 42.257 42.059 -0.324 0.000 1.173 317 L HN 0.225 nan 8.230 nan 0.000 0.489 318 N N 3.528 122.171 118.700 -0.095 0.000 2.314 318 N HA 0.630 5.370 4.740 0.000 0.000 0.304 318 N C -1.481 173.948 175.510 -0.136 0.000 1.073 318 N CA -0.593 52.377 53.050 -0.134 0.000 0.822 318 N CB 1.684 40.127 38.487 -0.073 0.000 1.280 318 N HN 0.541 nan 8.380 nan 0.000 0.489 319 L N 1.839 122.909 121.223 -0.256 0.000 2.325 319 L HA 0.730 5.071 4.340 0.000 0.000 0.278 319 L C -1.731 174.998 176.870 -0.234 0.000 1.023 319 L CA -0.446 54.316 54.840 -0.130 0.000 0.811 319 L CB 0.662 42.677 42.059 -0.073 0.000 1.249 319 L HN 0.568 nan 8.230 nan 0.000 0.431 320 W N 5.081 126.482 121.300 0.169 0.000 2.936 320 W HA 0.650 5.310 4.660 0.001 0.000 0.338 320 W C -1.399 175.322 176.519 0.337 0.000 1.121 320 W CA -0.566 56.964 57.345 0.308 0.000 1.209 320 W CB 1.805 31.547 29.460 0.469 0.000 1.420 320 W HN 0.435 nan 8.180 nan 0.000 0.516 321 L N 2.627 124.226 121.223 0.628 0.000 2.381 321 L HA 0.878 5.219 4.340 0.000 0.000 0.274 321 L C -0.607 176.638 176.870 0.625 0.000 0.988 321 L CA -0.039 55.101 54.840 0.500 0.000 0.824 321 L CB 2.021 44.288 42.059 0.347 0.000 1.263 321 L HN 0.366 nan 8.230 nan 0.000 0.410 322 T N 1.479 116.342 114.554 0.514 0.000 2.923 322 T HA 0.424 4.774 4.350 0.000 0.000 0.311 322 T C -0.836 174.037 174.700 0.287 0.000 1.183 322 T CA -0.271 62.095 62.100 0.445 0.000 1.020 322 T CB 1.142 70.194 68.868 0.307 0.000 1.165 322 T HN 0.749 nan 8.240 nan 0.000 0.482 323 D N 3.004 123.519 120.400 0.192 0.000 2.491 323 D HA 0.171 4.811 4.640 0.000 0.000 0.228 323 D C 0.785 177.052 176.300 -0.054 0.000 1.183 323 D CA -0.310 53.776 54.000 0.143 0.000 0.827 323 D CB -0.669 40.261 40.800 0.217 0.000 0.989 323 D HN 0.782 nan 8.370 nan 0.000 0.494 324 N N -0.204 118.350 118.700 -0.242 0.000 2.828 324 N HA -0.263 4.477 4.740 0.000 0.000 0.248 324 N C 0.281 175.681 175.510 -0.182 0.000 1.044 324 N CA 1.137 54.023 53.050 -0.275 0.000 0.851 324 N CB -0.299 37.959 38.487 -0.382 0.000 1.136 324 N HN 0.466 nan 8.380 nan 0.000 0.572 325 Q N -0.717 118.957 119.800 -0.210 0.000 2.361 325 Q HA 0.210 4.550 4.340 0.000 0.000 0.182 325 Q C -0.089 175.736 176.000 -0.291 0.000 0.650 325 Q CA -0.175 55.452 55.803 -0.294 0.000 0.842 325 Q CB 0.426 28.959 28.738 -0.341 0.000 1.211 325 Q HN 0.135 nan 8.270 nan 0.000 0.502 326 R N 0.814 121.085 120.500 -0.381 0.000 2.500 326 R HA 0.563 4.903 4.340 0.000 0.000 0.277 326 R C -0.584 175.737 176.300 0.035 0.000 1.026 326 R CA 0.065 56.021 56.100 -0.241 0.000 1.058 326 R CB 1.064 31.004 30.300 -0.600 0.000 1.078 326 R HN 0.127 nan 8.270 nan 0.000 0.509 327 I N 1.890 122.619 120.570 0.265 0.000 2.468 327 I HA 0.243 4.414 4.170 0.000 0.000 0.285 327 I C -1.430 175.050 176.117 0.606 0.000 1.039 327 I CA -0.828 60.720 61.300 0.414 0.000 1.074 327 I CB 1.505 39.626 38.000 0.202 0.000 1.228 327 I HN 0.545 nan 8.210 nan 0.000 0.436 328 Y N 6.496 127.162 120.300 0.610 0.000 2.341 328 Y HA 0.421 4.971 4.550 0.000 0.000 0.338 328 Y C -0.100 176.026 175.900 0.376 0.000 0.965 328 Y CA -0.778 57.615 58.100 0.489 0.000 1.108 328 Y CB 1.342 40.062 38.460 0.433 0.000 1.180 328 Y HN 0.550 nan 8.280 nan 0.000 0.458 329 N N 4.943 123.340 118.700 -0.505 0.000 2.415 329 N HA 0.072 4.812 4.740 0.000 0.000 0.250 329 N C 0.363 175.389 175.510 -0.807 0.000 1.127 329 N CA 0.232 52.759 53.050 -0.873 0.000 0.945 329 N CB 0.945 38.900 38.487 -0.887 0.000 1.196 329 N HN 0.621 nan 8.380 nan 0.000 0.499 330 V N 2.529 122.235 119.914 -0.347 0.000 2.427 330 V HA 0.153 4.273 4.120 0.000 0.000 0.248 330 V C 1.473 177.469 176.094 -0.164 0.000 1.051 330 V CA 1.594 63.873 62.300 -0.035 0.000 1.048 330 V CB -1.509 30.337 31.823 0.037 0.000 0.666 330 V HN 0.931 nan 8.190 nan 0.000 0.456 331 G N -0.959 107.654 108.800 -0.310 0.000 2.334 331 G HA2 -0.026 3.935 3.960 0.000 0.000 0.315 331 G HA3 -0.026 3.935 3.960 0.000 0.000 0.315 331 G C -0.882 173.882 174.900 -0.226 0.000 1.284 331 G CA -0.309 44.641 45.100 -0.251 0.000 0.985 331 G HN 0.231 nan 8.290 nan 0.000 0.504 332 Q N -0.376 119.322 119.800 -0.169 0.000 2.295 332 Q HA 0.503 4.843 4.340 0.000 0.000 0.259 332 Q C 1.019 176.943 176.000 -0.127 0.000 0.976 332 Q CA -0.290 55.420 55.803 -0.155 0.000 0.923 332 Q CB 1.313 29.969 28.738 -0.137 0.000 1.185 332 Q HN 0.488 nan 8.270 nan 0.000 0.410 333 V N 2.610 122.435 119.914 -0.148 0.000 2.535 333 V HA -0.087 4.034 4.120 0.000 0.000 0.246 333 V C 1.012 177.041 176.094 -0.108 0.000 1.045 333 V CA 1.290 63.515 62.300 -0.124 0.000 1.058 333 V CB -0.039 31.691 31.823 -0.154 0.000 0.689 333 V HN 0.856 nan 8.190 nan 0.000 0.461 334 S N 0.236 115.824 115.700 -0.187 0.000 2.641 334 S HA 0.503 4.974 4.470 0.000 0.000 0.261 334 S C -0.356 174.228 174.600 -0.027 0.000 1.257 334 S CA -0.358 57.784 58.200 -0.097 0.000 0.983 334 S CB 0.870 63.974 63.200 -0.162 0.000 0.990 334 S HN 0.209 nan 8.310 nan 0.000 0.572 335 I N 1.152 121.731 120.570 0.014 0.000 2.406 335 I HA 0.568 4.738 4.170 0.000 0.000 0.290 335 I C 1.121 177.233 176.117 -0.008 0.000 0.999 335 I CA -0.123 61.180 61.300 0.004 0.000 1.124 335 I CB 0.914 38.929 38.000 0.024 0.000 1.289 335 I HN 1.123 nan 8.210 nan 0.000 0.441 336 G N 5.565 114.353 108.800 -0.019 0.000 2.596 336 G HA2 -0.326 3.634 3.960 0.000 0.000 0.295 336 G HA3 -0.326 3.634 3.960 0.000 0.000 0.295 336 G C 0.359 175.239 174.900 -0.034 0.000 1.240 336 G CA 0.575 45.663 45.100 -0.019 0.000 0.985 336 G HN 0.875 nan 8.290 nan 0.000 0.555 337 D N 1.799 122.188 120.400 -0.018 0.000 2.388 337 D HA 0.135 4.775 4.640 0.000 0.000 0.221 337 D C 0.938 177.228 176.300 -0.017 0.000 1.133 337 D CA 0.698 54.686 54.000 -0.020 0.000 0.831 337 D CB -0.570 40.235 40.800 0.010 0.000 0.962 337 D HN 0.964 nan 8.370 nan 0.000 0.502 338 E N 0.584 120.775 120.200 -0.015 0.000 2.415 338 E HA -0.019 4.331 4.350 0.000 0.000 0.262 338 E C -0.351 176.240 176.600 -0.014 0.000 1.038 338 E CA -0.406 55.989 56.400 -0.009 0.000 0.921 338 E CB 0.351 30.055 29.700 0.007 0.000 0.950 338 E HN -0.088 nan 8.360 nan 0.000 0.438 339 N N 1.916 120.605 118.700 -0.018 0.000 2.452 339 N HA 0.039 4.779 4.740 0.000 0.000 0.266 339 N C -0.944 174.568 175.510 0.004 0.000 1.175 339 N CA 0.126 53.166 53.050 -0.018 0.000 0.945 339 N CB 1.023 39.481 38.487 -0.047 0.000 1.063 339 N HN 0.569 nan 8.380 nan 0.000 0.472 340 S N -0.481 115.233 115.700 0.024 0.000 2.479 340 S HA 0.541 5.012 4.470 0.000 0.000 0.169 340 S C 0.348 174.982 174.600 0.057 0.000 1.181 340 S CA -0.760 57.482 58.200 0.071 0.000 1.169 340 S CB 0.628 63.845 63.200 0.029 0.000 1.384 340 S HN 0.498 nan 8.310 nan 0.000 0.412 341 A N 2.222 125.117 122.820 0.125 0.000 1.864 341 A HA 0.443 4.763 4.320 0.000 0.000 0.213 341 A C 0.204 177.936 177.584 0.248 0.000 1.266 341 A CA 0.768 52.901 52.037 0.160 0.000 0.612 341 A CB -0.481 18.650 19.000 0.218 0.000 0.940 341 A HN 0.687 nan 8.150 nan 0.000 0.463 342 Y N 0.465 120.780 120.300 0.024 0.000 2.307 342 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 342 Y C 0.785 176.703 175.900 0.030 0.000 1.238 342 Y CA -0.951 57.148 58.100 -0.000 0.000 1.280 342 Y CB 0.986 39.453 38.460 0.012 0.000 1.248 342 Y HN 0.474 nan 8.280 nan 0.000 0.508 343 S N -0.270 115.505 115.700 0.125 0.000 2.588 343 S HA 0.704 5.174 4.470 0.000 0.000 0.269 343 S C -1.156 173.485 174.600 0.069 0.000 1.157 343 S CA -0.965 57.299 58.200 0.106 0.000 0.824 343 S CB 1.965 65.188 63.200 0.037 0.000 1.126 343 S HN 0.481 nan 8.310 nan 0.000 0.464 344 S N 0.542 116.307 115.700 0.107 0.000 2.668 344 S HA 0.605 5.075 4.470 0.000 0.000 0.277 344 S C -1.415 173.271 174.600 0.144 0.000 1.170 344 S CA -0.486 57.784 58.200 0.117 0.000 0.994 344 S CB 1.077 64.357 63.200 0.134 0.000 1.051 344 S HN 0.834 nan 8.310 nan 0.000 0.484 345 V N 5.605 125.600 119.914 0.135 0.000 2.394 345 V HA 0.599 4.720 4.120 0.000 0.000 0.282 345 V C -0.313 175.901 176.094 0.201 0.000 1.031 345 V CA -0.655 61.739 62.300 0.157 0.000 0.881 345 V CB 1.219 33.116 31.823 0.122 0.000 0.982 345 V HN 0.751 nan 8.190 nan 0.000 0.451 346 L N 5.826 127.206 121.223 0.262 0.000 2.346 346 L HA 0.611 4.952 4.340 0.000 0.000 0.276 346 L C -1.307 175.800 176.870 0.395 0.000 1.006 346 L CA -0.469 54.553 54.840 0.303 0.000 0.817 346 L CB 1.666 43.906 42.059 0.300 0.000 1.272 346 L HN 0.630 nan 8.230 nan 0.000 0.421 347 Y N 5.320 125.740 120.300 0.200 0.000 2.345 347 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 347 Y C -1.048 174.961 175.900 0.181 0.000 0.959 347 Y CA -0.696 57.510 58.100 0.177 0.000 1.204 347 Y CB 0.783 39.312 38.460 0.114 0.000 1.135 347 Y HN 0.703 nan 8.280 nan 0.000 0.477 348 K N 5.588 125.946 120.400 -0.070 0.000 2.507 348 K HA 0.280 4.600 4.320 0.000 0.000 0.251 348 K C -1.050 175.459 176.600 -0.152 0.000 0.943 348 K CA -0.426 55.807 56.287 -0.091 0.000 0.794 348 K CB 0.992 33.527 32.500 0.059 0.000 1.188 348 K HN 0.769 nan 8.250 nan 0.000 0.428 349 D N 3.849 124.119 120.400 -0.216 0.000 2.697 349 D HA -0.197 4.443 4.640 0.000 0.000 0.238 349 D C -0.367 175.823 176.300 -0.185 0.000 1.152 349 D CA 1.824 55.734 54.000 -0.150 0.000 0.666 349 D CB -0.740 40.033 40.800 -0.046 0.000 1.037 349 D HN 1.005 nan 8.370 nan 0.000 0.423 350 D N -1.114 119.032 120.400 -0.423 0.000 2.837 350 D HA -0.210 4.431 4.640 0.000 0.000 0.230 350 D C -0.663 175.622 176.300 -0.024 0.000 1.152 350 D CA 1.229 55.086 54.000 -0.238 0.000 0.736 350 D CB 0.003 40.808 40.800 0.009 0.000 1.084 350 D HN 0.312 nan 8.370 nan 0.000 0.429 351 K N -0.091 120.257 120.400 -0.086 0.000 2.422 351 K HA 0.588 4.908 4.320 0.000 0.000 0.251 351 K C -0.708 175.870 176.600 -0.037 0.000 0.933 351 K CA -1.061 55.194 56.287 -0.054 0.000 0.798 351 K CB 1.989 34.437 32.500 -0.086 0.000 1.238 351 K HN 0.064 nan 8.250 nan 0.000 0.428 352 L N 2.860 123.982 121.223 -0.168 0.000 2.307 352 L HA 0.462 4.803 4.340 0.000 0.000 0.284 352 L C -1.496 175.139 176.870 -0.392 0.000 1.023 352 L CA -0.323 54.481 54.840 -0.061 0.000 0.810 352 L CB 0.587 42.661 42.059 0.026 0.000 1.231 352 L HN 0.443 nan 8.230 nan 0.000 0.423 353 Y N 3.001 123.332 120.300 0.052 0.000 2.536 353 Y HA 0.657 5.207 4.550 0.001 0.000 0.347 353 Y C -0.279 175.608 175.900 -0.022 0.000 1.000 353 Y CA -0.789 57.265 58.100 -0.076 0.000 1.051 353 Y CB 1.956 40.351 38.460 -0.109 0.000 1.259 353 Y HN 0.610 nan 8.280 nan 0.000 0.468 354 C N 3.505 122.843 119.300 0.064 0.000 2.481 354 C HA 0.716 5.176 4.460 0.000 0.000 0.324 354 C C -1.453 173.616 174.990 0.130 0.000 1.170 354 C CA -0.768 58.325 59.018 0.124 0.000 1.361 354 C CB -0.075 27.740 27.740 0.126 0.000 1.977 354 C HN 0.801 nan 8.230 nan 0.000 0.459 355 L N 7.248 128.593 121.223 0.203 0.000 2.265 355 L HA 0.759 5.099 4.340 0.000 0.000 0.289 355 L C -0.213 176.762 176.870 0.175 0.000 1.033 355 L CA 0.628 55.586 54.840 0.196 0.000 0.814 355 L CB 0.518 42.720 42.059 0.239 0.000 1.203 355 L HN 0.950 nan 8.230 nan 0.000 0.423 356 H N 1.492 120.607 119.070 0.074 0.000 2.985 356 H HA 0.639 5.195 4.556 0.000 0.000 0.360 356 H C -1.283 174.082 175.328 0.061 0.000 1.221 356 H CA -0.988 55.096 56.048 0.060 0.000 1.121 356 H CB 0.920 30.707 29.762 0.042 0.000 1.854 356 H HN 0.559 nan 8.280 nan 0.000 0.551 357 E N 1.098 121.447 120.200 0.249 0.000 2.343 357 E HA 0.371 4.721 4.350 0.000 0.000 0.269 357 E C -0.260 176.460 176.600 0.199 0.000 1.047 357 E CA -0.630 55.881 56.400 0.187 0.000 0.874 357 E CB 1.609 31.452 29.700 0.239 0.000 1.033 357 E HN 0.563 nan 8.360 nan 0.000 0.409 358 I N -0.363 120.257 120.570 0.084 0.000 2.545 358 I HA 0.459 4.629 4.170 0.000 0.000 0.292 358 I C -0.891 175.168 176.117 -0.096 0.000 1.040 358 I CA -0.834 60.485 61.300 0.031 0.000 1.068 358 I CB 1.960 39.968 38.000 0.013 0.000 1.251 358 I HN 0.357 nan 8.210 nan 0.000 0.424 359 N N 3.967 122.538 118.700 -0.216 0.000 2.448 359 N HA 0.413 5.153 4.740 0.000 0.000 0.279 359 N C -1.552 173.789 175.510 -0.282 0.000 1.025 359 N CA -0.292 52.454 53.050 -0.508 0.000 0.898 359 N CB 1.696 39.697 38.487 -0.810 0.000 1.303 359 N HN 0.698 nan 8.380 nan 0.000 0.495 360 S N 2.818 118.378 115.700 -0.233 0.000 2.596 360 S HA 0.314 4.785 4.470 0.000 0.000 0.318 360 S C -0.238 174.293 174.600 -0.114 0.000 1.097 360 S CA -0.619 57.503 58.200 -0.130 0.000 1.080 360 S CB 0.677 63.828 63.200 -0.082 0.000 0.991 360 S HN 0.755 nan 8.310 nan 0.000 0.471 361 N N 3.121 121.774 118.700 -0.078 0.000 2.740 361 N HA -0.141 4.599 4.740 0.000 0.000 0.248 361 N C -0.622 174.882 175.510 -0.010 0.000 1.062 361 N CA 0.894 53.925 53.050 -0.032 0.000 0.704 361 N CB -0.679 37.800 38.487 -0.013 0.000 0.968 361 N HN 0.762 nan 8.380 nan 0.000 0.547 362 E N -3.197 116.967 120.200 -0.059 0.000 2.513 362 E HA -0.195 4.155 4.350 0.000 0.000 0.257 362 E C -0.601 176.112 176.600 0.189 0.000 1.098 362 E CA 0.875 57.316 56.400 0.068 0.000 0.752 362 E CB -1.804 27.990 29.700 0.157 0.000 1.324 362 E HN 0.422 nan 8.360 nan 0.000 0.403 363 V N 0.897 120.802 119.914 -0.015 0.000 2.443 363 V HA 0.435 4.555 4.120 0.000 0.000 0.293 363 V C -0.415 175.650 176.094 -0.048 0.000 1.021 363 V CA -0.801 61.524 62.300 0.041 0.000 0.848 363 V CB 1.124 32.872 31.823 -0.125 0.000 0.998 363 V HN 0.067 nan 8.190 nan 0.000 0.424 364 Y N 1.634 121.928 120.300 -0.011 0.000 2.352 364 Y HA 0.689 5.240 4.550 0.001 0.000 0.339 364 Y C 0.696 176.639 175.900 0.073 0.000 0.992 364 Y CA -0.571 57.539 58.100 0.016 0.000 1.100 364 Y CB 2.193 40.654 38.460 0.002 0.000 1.192 364 Y HN 0.596 nan 8.280 nan 0.000 0.458 365 S N 3.307 119.115 115.700 0.179 0.000 2.621 365 S HA 0.692 5.163 4.470 0.000 0.000 0.302 365 S C -0.786 173.872 174.600 0.096 0.000 1.093 365 S CA -0.912 57.386 58.200 0.163 0.000 1.017 365 S CB 1.041 64.284 63.200 0.071 0.000 1.077 365 S HN 0.455 nan 8.310 nan 0.000 0.517 366 L N 2.448 123.696 121.223 0.040 0.000 2.287 366 L HA 0.560 4.901 4.340 0.000 0.000 0.287 366 L C -0.182 176.671 176.870 -0.028 0.000 1.022 366 L CA -0.951 53.866 54.840 -0.038 0.000 0.814 366 L CB 1.163 43.118 42.059 -0.173 0.000 1.217 366 L HN 0.451 nan 8.230 nan 0.000 0.420 367 V N 0.156 119.987 119.914 -0.138 0.000 2.716 367 V HA 0.499 4.619 4.120 0.000 0.000 0.304 367 V C -0.746 175.341 176.094 -0.011 0.000 1.053 367 V CA -0.608 61.624 62.300 -0.113 0.000 0.984 367 V CB 1.722 33.403 31.823 -0.236 0.000 1.021 367 V HN 0.562 nan 8.190 nan 0.000 0.467 368 F N 3.626 123.546 119.950 -0.049 0.000 2.382 368 F HA 0.831 5.358 4.527 0.001 0.000 0.361 368 F C 0.194 176.066 175.800 0.121 0.000 1.109 368 F CA -0.544 57.494 58.000 0.064 0.000 1.031 368 F CB 0.529 39.584 39.000 0.091 0.000 1.234 368 F HN 0.951 nan 8.300 nan 0.000 0.445 369 A N 6.439 129.097 122.820 -0.270 0.000 2.324 369 A HA 0.746 5.066 4.320 0.000 0.000 0.330 369 A C -0.607 176.814 177.584 -0.271 0.000 1.165 369 A CA -0.932 50.999 52.037 -0.176 0.000 0.813 369 A CB 0.854 19.837 19.000 -0.029 0.000 1.197 369 A HN 0.819 nan 8.150 nan 0.000 0.484 370 R N 2.265 122.665 120.500 -0.167 0.000 2.204 370 R HA 0.319 4.659 4.340 0.000 0.000 0.341 370 R C -0.898 175.301 176.300 -0.168 0.000 1.035 370 R CA -0.259 55.714 56.100 -0.213 0.000 0.887 370 R CB 0.726 30.958 30.300 -0.114 0.000 1.114 370 R HN 0.618 nan 8.270 nan 0.000 0.473 371 L N 4.384 125.487 121.223 -0.201 0.000 2.480 371 L HA 0.074 4.414 4.340 0.000 0.000 0.243 371 L C 1.342 178.148 176.870 -0.105 0.000 1.315 371 L CA -0.225 54.546 54.840 -0.115 0.000 1.231 371 L CB 0.101 42.111 42.059 -0.082 0.000 1.444 371 L HN 0.567 nan 8.230 nan 0.000 0.409 372 V N 1.315 121.175 119.914 -0.091 0.000 2.244 372 V HA -0.181 3.939 4.120 0.000 0.000 0.244 372 V C 2.507 178.573 176.094 -0.046 0.000 1.042 372 V CA 2.274 64.533 62.300 -0.068 0.000 1.006 372 V CB -0.678 31.114 31.823 -0.052 0.000 0.641 372 V HN 0.811 nan 8.190 nan 0.000 0.446 373 G N -0.434 108.344 108.800 -0.036 0.000 2.442 373 G HA2 -0.267 3.694 3.960 0.000 0.000 0.219 373 G HA3 -0.267 3.694 3.960 0.000 0.000 0.219 373 G C 1.431 176.315 174.900 -0.027 0.000 1.141 373 G CA 1.092 46.176 45.100 -0.027 0.000 0.763 373 G HN 0.554 nan 8.290 nan 0.000 0.554 374 E N -0.339 119.841 120.200 -0.033 0.000 2.106 374 E HA -0.046 4.304 4.350 0.000 0.000 0.192 374 E C 2.269 178.849 176.600 -0.035 0.000 0.984 374 E CA 0.494 56.877 56.400 -0.028 0.000 0.806 374 E CB -0.248 29.433 29.700 -0.032 0.000 0.750 374 E HN 0.372 nan 8.360 nan 0.000 0.458 375 L N 0.663 121.861 121.223 -0.042 0.000 2.156 375 L HA -0.009 4.332 4.340 0.000 0.000 0.208 375 L C 2.183 179.022 176.870 -0.051 0.000 1.095 375 L CA 1.550 56.362 54.840 -0.047 0.000 0.770 375 L CB -0.229 41.819 42.059 -0.018 0.000 0.914 375 L HN -0.054 nan 8.230 nan 0.000 0.439 376 R N -0.289 120.187 120.500 -0.041 0.000 2.083 376 R HA -0.167 4.173 4.340 0.000 0.000 0.237 376 R C 2.278 178.541 176.300 -0.061 0.000 1.137 376 R CA 2.205 58.279 56.100 -0.043 0.000 0.951 376 R CB -0.398 29.884 30.300 -0.030 0.000 0.851 376 R HN 0.451 nan 8.270 nan 0.000 0.434 377 I N 0.486 121.024 120.570 -0.052 0.000 2.252 377 I HA -0.277 3.894 4.170 0.000 0.000 0.245 377 I C 2.263 178.292 176.117 -0.148 0.000 1.102 377 I CA 1.165 62.427 61.300 -0.063 0.000 1.385 377 I CB -0.171 37.836 38.000 0.013 0.000 1.064 377 I HN 0.232 nan 8.210 nan 0.000 0.414 378 I N 0.747 121.242 120.570 -0.125 0.000 2.163 378 I HA -0.339 3.831 4.170 0.000 0.000 0.243 378 I C 2.498 178.473 176.117 -0.238 0.000 1.085 378 I CA 1.652 62.837 61.300 -0.191 0.000 1.347 378 I CB -0.390 37.529 38.000 -0.135 0.000 1.044 378 I HN 0.168 nan 8.210 nan 0.000 0.408 379 K N 0.054 120.355 120.400 -0.164 0.000 2.057 379 K HA -0.171 4.149 4.320 0.000 0.000 0.207 379 K C 2.354 178.850 176.600 -0.175 0.000 1.049 379 K CA 1.620 57.818 56.287 -0.147 0.000 0.931 379 K CB -0.282 32.167 32.500 -0.085 0.000 0.714 379 K HN 0.191 nan 8.250 nan 0.000 0.440 380 S N 0.771 116.369 115.700 -0.170 0.000 2.353 380 S HA -0.148 4.323 4.470 0.000 0.000 0.222 380 S C 2.053 176.497 174.600 -0.259 0.000 1.035 380 S CA 1.429 59.526 58.200 -0.171 0.000 1.025 380 S CB -0.269 62.853 63.200 -0.130 0.000 0.902 380 S HN 0.093 nan 8.310 nan 0.000 0.440 381 V N 2.148 121.816 119.914 -0.411 0.000 2.332 381 V HA -0.160 3.960 4.120 0.000 0.000 0.248 381 V C 2.413 178.047 176.094 -0.768 0.000 1.055 381 V CA 1.922 63.830 62.300 -0.653 0.000 1.038 381 V CB -0.715 30.480 31.823 -1.047 0.000 0.651 381 V HN 0.493 nan 8.190 nan 0.000 0.450 382 L N 0.068 120.923 121.223 -0.614 0.000 2.141 382 L HA -0.230 4.110 4.340 0.000 0.000 0.209 382 L C 2.743 179.514 176.870 -0.166 0.000 1.094 382 L CA 1.642 56.220 54.840 -0.437 0.000 0.763 382 L CB -0.604 41.304 42.059 -0.251 0.000 0.908 382 L HN 0.516 nan 8.230 nan 0.000 0.437 383 Q N -0.846 118.856 119.800 -0.163 0.000 2.079 383 Q HA -0.117 4.224 4.340 0.000 0.000 0.200 383 Q C 2.134 178.081 176.000 -0.088 0.000 0.974 383 Q CA 1.723 57.469 55.803 -0.096 0.000 0.840 383 Q CB -0.534 28.141 28.738 -0.104 0.000 0.898 383 Q HN 0.220 nan 8.270 nan 0.000 0.430 384 S N 0.304 115.942 115.700 -0.104 0.000 2.368 384 S HA -0.114 4.356 4.470 0.000 0.000 0.225 384 S C 1.317 176.030 174.600 0.188 0.000 1.030 384 S CA 1.117 59.288 58.200 -0.048 0.000 0.999 384 S CB -0.361 62.869 63.200 0.050 0.000 0.844 384 S HN 0.465 nan 8.310 nan 0.000 0.459 385 W N 2.053 123.434 121.300 0.135 0.000 2.355 385 W HA 0.056 4.716 4.660 0.000 0.000 0.309 385 W C 2.363 179.020 176.519 0.230 0.000 1.206 385 W CA 0.339 57.872 57.345 0.313 0.000 1.284 385 W CB -1.112 28.523 29.460 0.291 0.000 1.145 385 W HN 0.292 nan 8.180 nan 0.000 0.502 386 K N 0.560 121.155 120.400 0.326 0.000 2.026 386 K HA -0.239 4.081 4.320 0.000 0.000 0.208 386 K C 2.017 178.675 176.600 0.097 0.000 1.048 386 K CA 1.692 58.092 56.287 0.188 0.000 0.929 386 K CB -0.546 32.016 32.500 0.102 0.000 0.713 386 K HN -0.052 nan 8.250 nan 0.000 0.439 387 N N 0.629 119.302 118.700 -0.044 0.000 2.018 387 N HA -0.224 4.517 4.740 0.000 0.000 0.196 387 N C 1.583 176.991 175.510 -0.170 0.000 1.043 387 N CA 2.156 55.051 53.050 -0.258 0.000 0.856 387 N CB -0.680 37.458 38.487 -0.583 0.000 1.042 387 N HN 0.366 nan 8.380 nan 0.000 0.423 388 W N 0.590 121.958 121.300 0.114 0.000 2.418 388 W HA -0.009 4.651 4.660 0.000 0.000 0.292 388 W C 2.122 178.792 176.519 0.253 0.000 1.213 388 W CA 0.101 57.531 57.345 0.142 0.000 1.283 388 W CB -0.126 29.284 29.460 -0.084 0.000 1.119 388 W HN 0.055 nan 8.180 nan 0.000 0.542 389 D N -0.200 120.480 120.400 0.467 0.000 2.104 389 D HA -0.196 4.444 4.640 0.000 0.000 0.194 389 D C 2.176 178.609 176.300 0.221 0.000 0.994 389 D CA 1.768 55.966 54.000 0.330 0.000 0.830 389 D CB -0.873 40.084 40.800 0.261 0.000 0.959 389 D HN -0.036 nan 8.370 nan 0.000 0.452 390 S N -0.585 115.225 115.700 0.183 0.000 2.370 390 S HA -0.254 4.216 4.470 0.000 0.000 0.226 390 S C 1.957 176.631 174.600 0.122 0.000 1.033 390 S CA 1.739 60.008 58.200 0.114 0.000 1.011 390 S CB -0.320 62.921 63.200 0.069 0.000 0.852 390 S HN 0.412 nan 8.310 nan 0.000 0.457 391 H N 0.776 119.892 119.070 0.076 0.000 2.352 391 H HA 0.002 4.558 4.556 0.001 0.000 0.299 391 H C 1.859 177.226 175.328 0.065 0.000 1.097 391 H CA 2.193 58.278 56.048 0.062 0.000 1.311 391 H CB -0.361 29.543 29.762 0.235 0.000 1.377 391 H HN 0.381 nan 8.280 nan 0.000 0.504 392 L N -0.754 120.486 121.223 0.029 0.000 2.049 392 L HA -0.078 4.263 4.340 0.000 0.000 0.203 392 L C 2.606 179.436 176.870 -0.067 0.000 1.074 392 L CA 1.150 55.940 54.840 -0.084 0.000 0.749 392 L CB -0.417 41.659 42.059 0.028 0.000 0.907 392 L HN 0.238 nan 8.230 nan 0.000 0.439 393 S N -0.152 115.549 115.700 0.001 0.000 2.419 393 S HA -0.166 4.305 4.470 0.000 0.000 0.235 393 S C 1.994 176.578 174.600 -0.026 0.000 1.019 393 S CA 1.512 59.710 58.200 -0.003 0.000 0.982 393 S CB -0.318 62.897 63.200 0.025 0.000 0.789 393 S HN 0.593 nan 8.310 nan 0.000 0.490 394 S N 0.477 116.151 115.700 -0.043 0.000 2.593 394 S HA 0.230 4.700 4.470 0.000 0.000 0.217 394 S C 0.443 174.999 174.600 -0.073 0.000 0.966 394 S CA -0.378 57.793 58.200 -0.047 0.000 0.914 394 S CB -0.527 62.651 63.200 -0.037 0.000 0.776 394 S HN 0.374 nan 8.310 nan 0.000 0.523 395 I N 2.057 122.562 120.570 -0.108 0.000 2.556 395 I HA 0.072 4.242 4.170 0.000 0.000 0.284 395 I C 0.602 176.682 176.117 -0.062 0.000 1.114 395 I CA -0.565 60.672 61.300 -0.105 0.000 1.418 395 I CB 0.600 38.517 38.000 -0.138 0.000 1.394 395 I HN 0.288 nan 8.210 nan 0.000 0.552 396 c N 7.721 126.293 118.600 -0.046 0.000 2.383 396 c HA 0.290 4.860 4.570 0.000 0.000 0.350 396 c C 1.077 175.143 174.090 -0.040 0.000 1.173 396 c CA -0.598 55.711 56.329 -0.034 0.000 1.645 396 c CB -1.357 41.140 42.510 -0.022 0.000 2.221 396 c HN 0.853 nan 8.230 nan 0.000 0.528 397 T N 5.139 119.666 114.554 -0.044 0.000 2.910 397 T HA 0.390 4.740 4.350 0.000 0.000 0.293 397 T C -2.560 172.111 174.700 -0.048 0.000 1.015 397 T CA -1.420 60.648 62.100 -0.052 0.000 1.094 397 T CB 0.748 69.584 68.868 -0.054 0.000 0.968 397 T HN 0.551 nan 8.240 nan 0.000 0.521 398 P HA 0.356 nan 4.420 nan 0.000 0.260 398 P C -0.540 176.735 177.300 -0.042 0.000 1.172 398 P CA 0.436 63.502 63.100 -0.056 0.000 0.760 398 P CB 0.057 31.707 31.700 -0.083 0.000 0.773 410 c N 0.272 118.863 118.600 -0.015 0.000 2.456 410 c HA 0.865 5.436 4.570 0.000 0.000 0.325 410 c C 1.278 175.355 174.090 -0.020 0.000 1.217 410 c CA 0.290 56.608 56.329 -0.019 0.000 1.687 410 c CB 0.744 43.242 42.510 -0.019 0.000 2.270 410 c HN 1.135 nan 8.230 nan 0.000 0.499 411 G N 2.246 111.031 108.800 -0.025 0.000 2.516 411 G HA2 0.502 4.463 3.960 0.000 0.000 0.276 411 G HA3 0.502 4.463 3.960 0.000 0.000 0.276 411 G C -2.747 172.138 174.900 -0.026 0.000 1.390 411 G CA -0.530 44.556 45.100 -0.025 0.000 1.050 411 G HN 0.552 nan 8.290 nan 0.000 0.519 412 P HA 0.344 nan 4.420 nan 0.000 0.268 412 P C -0.135 177.146 177.300 -0.031 0.000 1.205 412 P CA -0.033 63.051 63.100 -0.028 0.000 0.771 412 P CB 0.807 32.490 31.700 -0.029 0.000 0.858 413 A N 3.288 126.091 122.820 -0.028 0.000 2.498 413 A HA 0.170 4.491 4.320 0.000 0.000 0.239 413 A C 0.237 177.803 177.584 -0.030 0.000 1.068 413 A CA -0.278 51.741 52.037 -0.029 0.000 0.766 413 A CB -0.222 18.766 19.000 -0.021 0.000 1.003 413 A HN 0.416 nan 8.150 nan 0.000 0.497 414 V N 2.253 122.147 119.914 -0.032 0.000 2.694 414 V HA 0.080 4.201 4.120 0.000 0.000 0.306 414 V C 1.288 177.383 176.094 0.001 0.000 1.054 414 V CA 0.686 62.973 62.300 -0.022 0.000 1.161 414 V CB 0.981 32.787 31.823 -0.029 0.000 0.916 414 V HN 0.962 nan 8.190 nan 0.000 0.490 415 T N 3.242 117.807 114.554 0.017 0.000 2.817 415 T HA 0.263 4.613 4.350 0.000 0.000 0.293 415 T C 0.978 175.764 174.700 0.144 0.000 0.964 415 T CA 0.123 62.252 62.100 0.047 0.000 1.085 415 T CB 0.733 69.597 68.868 -0.007 0.000 0.921 415 T HN 1.039 nan 8.240 nan 0.000 0.502 416 T N 1.627 116.234 114.554 0.088 0.000 3.069 416 T HA 0.213 4.563 4.350 0.000 0.000 0.252 416 T C 0.547 175.263 174.700 0.027 0.000 1.053 416 T CA -0.249 61.883 62.100 0.054 0.000 0.964 416 T CB -0.024 68.868 68.868 0.041 0.000 1.005 416 T HN 0.371 nan 8.240 nan 0.000 0.532 417 V N 2.570 122.520 119.914 0.059 0.000 2.425 417 V HA 0.475 4.595 4.120 0.000 0.000 0.276 417 V C 1.667 177.789 176.094 0.045 0.000 1.017 417 V CA 0.844 63.158 62.300 0.024 0.000 1.062 417 V CB -0.527 31.301 31.823 0.009 0.000 0.997 417 V HN 0.827 nan 8.190 nan 0.000 0.476 418 G N 4.253 113.022 108.800 -0.052 0.000 2.162 418 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 418 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 418 G C -0.087 174.679 174.900 -0.224 0.000 0.976 418 G CA 0.180 45.210 45.100 -0.116 0.000 0.655 418 G HN 0.831 nan 8.290 nan 0.000 0.533 419 L N 1.192 122.204 121.223 -0.352 0.000 2.433 419 L HA 0.600 4.940 4.340 0.000 0.000 0.275 419 L C 1.294 177.740 176.870 -0.706 0.000 1.128 419 L CA 0.412 54.784 54.840 -0.780 0.000 0.875 419 L CB 1.403 43.011 42.059 -0.752 0.000 1.171 419 L HN 0.014 nan 8.230 nan 0.000 0.463 420 V N 4.447 123.993 119.914 -0.613 0.000 2.922 420 V HA 0.449 4.570 4.120 0.000 0.000 0.242 420 V C 1.021 176.951 176.094 -0.273 0.000 1.094 420 V CA 0.829 62.844 62.300 -0.474 0.000 1.106 420 V CB 0.166 31.763 31.823 -0.377 0.000 0.799 420 V HN 0.895 nan 8.190 nan 0.000 0.474 421 G N -1.220 107.516 108.800 -0.106 0.000 2.660 421 G HA2 0.633 4.594 3.960 0.000 0.000 0.294 421 G HA3 0.633 4.594 3.960 0.000 0.000 0.294 421 G C -1.891 173.328 174.900 0.531 0.000 1.369 421 G CA -0.457 44.872 45.100 0.382 0.000 0.912 421 G HN 0.020 nan 8.290 nan 0.000 0.479 422 F N 1.615 121.768 119.950 0.337 0.000 2.881 422 F HA 0.430 4.958 4.527 0.001 0.000 0.348 422 F C -1.448 174.225 175.800 -0.212 0.000 1.240 422 F CA -1.114 56.921 58.000 0.058 0.000 1.130 422 F CB 1.058 40.133 39.000 0.124 0.000 1.417 422 F HN 0.322 nan 8.300 nan 0.000 0.585 423 L N 6.130 127.046 121.223 -0.513 0.000 2.257 423 L HA 0.518 4.859 4.340 0.000 0.000 0.290 423 L C 0.116 176.539 176.870 -0.744 0.000 1.044 423 L CA -0.118 54.100 54.840 -1.037 0.000 0.810 423 L CB 1.314 42.129 42.059 -2.073 0.000 1.193 423 L HN 0.640 nan 8.230 nan 0.000 0.425 424 S N 0.146 115.527 115.700 -0.531 0.000 4.383 424 S HA 0.150 4.620 4.470 0.000 0.000 0.216 424 S C 1.077 175.728 174.600 0.086 0.000 1.122 424 S CA -0.069 57.979 58.200 -0.253 0.000 1.745 424 S CB 0.193 62.950 63.200 -0.740 0.000 1.094 424 S HN 0.808 nan 8.310 nan 0.000 0.754 425 H N 1.643 120.648 119.070 -0.108 0.000 2.321 425 H HA 0.296 4.852 4.556 0.000 0.000 0.300 425 H C 0.518 175.832 175.328 -0.023 0.000 1.087 425 H CA 1.874 57.896 56.048 -0.043 0.000 1.319 425 H CB -0.521 29.209 29.762 -0.054 0.000 1.379 425 H HN 0.273 nan 8.280 nan 0.000 0.501 426 S N 0.382 116.030 115.700 -0.086 0.000 2.537 426 S HA 0.488 4.959 4.470 0.000 0.000 0.286 426 S C -0.155 174.422 174.600 -0.038 0.000 1.299 426 S CA 0.111 58.262 58.200 -0.082 0.000 1.067 426 S CB 0.898 64.094 63.200 -0.007 0.000 0.864 426 S HN 0.647 nan 8.310 nan 0.000 0.494 427 A N 2.392 125.155 122.820 -0.095 0.000 2.601 427 A HA 0.816 5.137 4.320 0.000 0.000 0.291 427 A C -0.108 177.429 177.584 -0.078 0.000 1.075 427 A CA -0.675 51.319 52.037 -0.071 0.000 0.671 427 A CB 1.016 19.884 19.000 -0.219 0.000 1.277 427 A HN 0.814 nan 8.150 nan 0.000 0.417 428 T N -1.844 112.681 114.554 -0.048 0.000 2.676 428 T HA 0.471 4.821 4.350 0.000 0.000 0.269 428 T C 1.052 175.720 174.700 -0.053 0.000 0.952 428 T CA 0.113 62.188 62.100 -0.040 0.000 1.040 428 T CB 1.113 69.978 68.868 -0.004 0.000 1.352 428 T HN 0.687 nan 8.240 nan 0.000 0.554 429 K N 0.188 120.567 120.400 -0.035 0.000 2.097 429 K HA -0.086 4.234 4.320 0.000 0.000 0.206 429 K C 1.388 177.973 176.600 -0.024 0.000 1.049 429 K CA 1.944 58.208 56.287 -0.038 0.000 0.933 429 K CB -0.480 32.006 32.500 -0.023 0.000 0.717 429 K HN 0.825 nan 8.250 nan 0.000 0.442 430 T N -2.550 112.005 114.554 0.001 0.000 3.111 430 T HA 0.286 4.636 4.350 0.000 0.000 0.284 430 T C -0.244 174.488 174.700 0.054 0.000 0.983 430 T CA -0.664 61.451 62.100 0.026 0.000 0.900 430 T CB 0.492 69.378 68.868 0.029 0.000 1.132 430 T HN 0.034 nan 8.240 nan 0.000 0.531 431 E N 0.383 120.615 120.200 0.053 0.000 2.314 431 E HA 0.320 4.670 4.350 0.000 0.000 0.272 431 E C -1.887 174.795 176.600 0.136 0.000 0.884 431 E CA -0.820 55.640 56.400 0.100 0.000 0.753 431 E CB 1.946 31.701 29.700 0.090 0.000 1.213 431 E HN 0.200 nan 8.360 nan 0.000 0.432 432 W N 3.498 124.765 121.300 -0.055 0.000 2.314 432 W HA 0.252 4.912 4.660 0.001 0.000 0.310 432 W C -0.441 176.002 176.519 -0.126 0.000 1.075 432 W CA -1.007 56.270 57.345 -0.113 0.000 1.253 432 W CB 0.580 29.958 29.460 -0.137 0.000 1.238 432 W HN 0.507 nan 8.180 nan 0.000 0.440 433 E N 3.067 123.381 120.200 0.191 0.000 2.289 433 E HA -0.031 4.320 4.350 0.000 0.000 0.278 433 E C -0.455 176.108 176.600 -0.061 0.000 1.032 433 E CA -0.301 56.135 56.400 0.061 0.000 0.854 433 E CB 0.960 30.701 29.700 0.068 0.000 1.046 433 E HN 0.182 nan 8.360 nan 0.000 0.409 434 D N 2.237 122.652 120.400 0.026 0.000 2.382 434 D HA 0.018 4.658 4.640 0.000 0.000 0.259 434 D C 0.638 176.982 176.300 0.074 0.000 1.224 434 D CA 0.079 54.142 54.000 0.106 0.000 0.894 434 D CB 1.043 42.050 40.800 0.346 0.000 1.127 434 D HN 0.505 nan 8.370 nan 0.000 0.487 435 A N 3.952 126.701 122.820 -0.118 0.000 2.070 435 A HA -0.184 4.136 4.320 0.000 0.000 0.220 435 A C 1.331 178.902 177.584 -0.022 0.000 1.159 435 A CA 1.014 52.880 52.037 -0.285 0.000 0.656 435 A CB -0.566 17.849 19.000 -0.976 0.000 0.800 435 A HN 0.735 nan 8.150 nan 0.000 0.453 436 Y N -1.407 119.086 120.300 0.323 0.000 2.466 436 Y HA 0.225 4.775 4.550 0.001 0.000 0.272 436 Y C 0.862 177.116 175.900 0.590 0.000 1.169 436 Y CA 0.298 58.699 58.100 0.501 0.000 1.285 436 Y CB 0.104 38.743 38.460 0.298 0.000 1.078 436 Y HN 0.340 nan 8.280 nan 0.000 0.523 437 R N -2.599 118.211 120.500 0.517 0.000 3.776 437 R HA -0.250 4.091 4.340 0.000 0.000 0.312 437 R C 0.491 177.149 176.300 0.596 0.000 1.181 437 R CA 0.677 57.055 56.100 0.464 0.000 0.836 437 R CB -2.613 27.897 30.300 0.351 0.000 1.324 437 R HN 0.434 nan 8.270 nan 0.000 0.501 438 C N -1.276 118.367 119.300 0.571 0.000 2.480 438 C HA 0.260 4.720 4.460 0.000 0.000 0.304 438 C C 0.876 176.064 174.990 0.330 0.000 1.399 438 C CA 0.321 59.647 59.018 0.513 0.000 1.900 438 C CB 0.685 28.735 27.740 0.517 0.000 2.194 438 C HN 0.263 nan 8.230 nan 0.000 0.550 439 V N 2.971 123.100 119.914 0.359 0.000 2.524 439 V HA 0.396 4.516 4.120 0.000 0.000 0.297 439 V C -1.314 175.076 176.094 0.493 0.000 1.035 439 V CA -0.503 61.979 62.300 0.303 0.000 0.867 439 V CB 1.451 33.304 31.823 0.050 0.000 1.004 439 V HN 0.367 nan 8.190 nan 0.000 0.426 440 N N 2.323 121.216 118.700 0.321 0.000 2.476 440 N HA 0.766 5.507 4.740 0.000 0.000 0.275 440 N C -0.078 175.557 175.510 0.209 0.000 1.190 440 N CA -0.321 52.858 53.050 0.215 0.000 0.977 440 N CB 2.009 40.588 38.487 0.152 0.000 1.200 440 N HN 0.860 nan 8.380 nan 0.000 0.515 441 A N 0.117 122.950 122.820 0.021 0.000 2.317 441 A HA 0.527 4.847 4.320 0.000 0.000 0.327 441 A C 0.124 177.796 177.584 0.148 0.000 1.178 441 A CA -0.673 51.405 52.037 0.068 0.000 0.817 441 A CB 0.219 19.132 19.000 -0.144 0.000 1.189 441 A HN 0.639 nan 8.150 nan 0.000 0.489 442 S N 1.396 117.186 115.700 0.150 0.000 2.584 442 S HA 0.648 5.118 4.470 0.000 0.000 0.273 442 S C 0.245 174.932 174.600 0.144 0.000 1.311 442 S CA 0.179 58.454 58.200 0.125 0.000 1.034 442 S CB 0.914 64.168 63.200 0.089 0.000 0.939 442 S HN 1.389 nan 8.310 nan 0.000 0.513 443 T N -1.658 112.978 114.554 0.137 0.000 2.916 443 T HA 0.848 5.199 4.350 0.000 0.000 0.292 443 T C -0.602 174.174 174.700 0.127 0.000 1.055 443 T CA -0.796 61.407 62.100 0.172 0.000 1.009 443 T CB 1.547 70.535 68.868 0.199 0.000 1.118 443 T HN 1.345 nan 8.240 nan 0.000 0.497 444 A N 1.527 124.442 122.820 0.159 0.000 2.515 444 A HA 0.758 5.078 4.320 0.000 0.000 0.298 444 A C -0.126 177.560 177.584 0.170 0.000 1.059 444 A CA -0.988 51.120 52.037 0.119 0.000 0.698 444 A CB 0.677 19.726 19.000 0.081 0.000 1.289 444 A HN 0.980 nan 8.150 nan 0.000 0.404 445 N N -1.307 117.453 118.700 0.100 0.000 2.740 445 N HA -0.153 4.587 4.740 0.000 0.000 0.248 445 N C -0.252 175.306 175.510 0.080 0.000 1.062 445 N CA 1.357 54.462 53.050 0.091 0.000 0.704 445 N CB -1.293 37.265 38.487 0.118 0.000 0.968 445 N HN 1.478 nan 8.380 nan 0.000 0.547 446 A N -0.019 122.786 122.820 -0.024 0.000 2.342 446 A HA 0.626 4.947 4.320 0.000 0.000 0.323 446 A C 0.033 177.438 177.584 -0.300 0.000 1.125 446 A CA -0.643 51.221 52.037 -0.288 0.000 0.785 446 A CB 1.403 20.180 19.000 -0.371 0.000 1.221 446 A HN 0.249 nan 8.150 nan 0.000 0.463 447 E N 2.556 122.532 120.200 -0.374 0.000 2.166 447 E HA 0.400 4.750 4.350 0.000 0.000 0.275 447 E C -0.512 175.876 176.600 -0.352 0.000 0.941 447 E CA -0.687 55.543 56.400 -0.283 0.000 0.784 447 E CB 0.856 30.429 29.700 -0.211 0.000 1.115 447 E HN 0.648 nan 8.360 nan 0.000 0.399 448 R N 2.130 122.457 120.500 -0.288 0.000 2.491 448 R HA 0.257 4.597 4.340 0.000 0.000 0.283 448 R C 0.030 176.196 176.300 -0.223 0.000 1.072 448 R CA -0.156 55.759 56.100 -0.308 0.000 1.048 448 R CB 0.933 31.072 30.300 -0.268 0.000 0.983 448 R HN 0.465 nan 8.270 nan 0.000 0.450 449 V N 0.202 119.993 119.914 -0.205 0.000 3.167 449 V HA 0.566 4.686 4.120 0.000 0.000 0.310 449 V C -2.710 173.391 176.094 0.012 0.000 1.207 449 V CA -3.063 59.184 62.300 -0.088 0.000 1.059 449 V CB 2.032 33.804 31.823 -0.085 0.000 1.079 449 V HN 0.526 nan 8.190 nan 0.000 0.446 450 P HA 0.295 nan 4.420 nan 0.000 0.266 450 P C -0.216 177.200 177.300 0.194 0.000 1.215 450 P CA 0.633 63.840 63.100 0.178 0.000 0.763 450 P CB -0.111 31.629 31.700 0.066 0.000 0.806 451 N N 1.519 120.443 118.700 0.373 0.000 2.741 451 N HA -0.158 4.582 4.740 0.000 0.000 0.250 451 N C 0.506 176.137 175.510 0.201 0.000 1.115 451 N CA 1.733 54.928 53.050 0.243 0.000 0.724 451 N CB -1.444 37.145 38.487 0.171 0.000 1.090 451 N HN 0.724 nan 8.380 nan 0.000 0.558 452 G N -1.419 107.434 108.800 0.088 0.000 2.399 452 G HA2 0.498 4.458 3.960 0.000 0.000 0.256 452 G HA3 0.498 4.458 3.960 0.000 0.000 0.256 452 G C -1.880 172.752 174.900 -0.448 0.000 1.236 452 G CA -0.647 44.445 45.100 -0.014 0.000 0.914 452 G HN 0.119 nan 8.290 nan 0.000 0.482 453 L N 0.104 120.936 121.223 -0.652 0.000 2.434 453 L HA 0.643 4.984 4.340 0.000 0.000 0.260 453 L C -0.528 175.877 176.870 -0.776 0.000 0.983 453 L CA -0.849 53.444 54.840 -0.910 0.000 0.820 453 L CB 2.715 43.862 42.059 -1.520 0.000 1.361 453 L HN 0.619 nan 8.230 nan 0.000 0.410 454 K N 1.867 121.857 120.400 -0.684 0.000 2.235 454 K HA 0.660 4.980 4.320 0.000 0.000 0.266 454 K C -1.600 174.690 176.600 -0.516 0.000 0.980 454 K CA -0.303 55.741 56.287 -0.406 0.000 0.849 454 K CB 1.054 33.429 32.500 -0.208 0.000 1.098 454 K HN 0.300 nan 8.250 nan 0.000 0.445 455 F N 1.950 121.898 119.950 -0.003 0.000 2.538 455 F HA 0.742 5.269 4.527 0.000 0.000 0.325 455 F C -0.027 175.795 175.800 0.037 0.000 1.066 455 F CA -0.792 57.209 58.000 0.001 0.000 0.946 455 F CB 2.434 41.443 39.000 0.015 0.000 1.199 455 F HN 0.573 nan 8.300 nan 0.000 0.473 456 A N 1.578 124.529 122.820 0.217 0.000 2.555 456 A HA 0.715 5.035 4.320 0.000 0.000 0.297 456 A C -0.434 177.214 177.584 0.107 0.000 1.060 456 A CA -0.158 51.961 52.037 0.135 0.000 0.710 456 A CB 1.026 20.071 19.000 0.075 0.000 1.282 456 A HN 1.791 nan 8.150 nan 0.000 0.399 457 G N -0.381 108.473 108.800 0.090 0.000 2.699 457 G HA2 0.297 4.258 3.960 0.000 0.000 0.686 457 G HA3 0.297 4.258 3.960 0.000 0.000 0.686 457 G C -0.342 174.595 174.900 0.061 0.000 1.301 457 G CA -0.505 44.635 45.100 0.066 0.000 0.816 457 G HN 1.862 nan 8.290 nan 0.000 0.595 458 V N 1.750 121.693 119.914 0.048 0.000 2.557 458 V HA 0.379 4.500 4.120 0.000 0.000 0.301 458 V C 1.966 178.088 176.094 0.048 0.000 1.026 458 V CA 2.398 64.725 62.300 0.045 0.000 1.137 458 V CB 0.468 32.312 31.823 0.035 0.000 0.917 458 V HN 2.828 nan 8.190 nan 0.000 0.484 459 G N 3.701 112.533 108.800 0.054 0.000 2.175 459 G HA2 -0.148 3.813 3.960 0.000 0.000 0.244 459 G HA3 -0.148 3.813 3.960 0.000 0.000 0.244 459 G C 0.529 175.463 174.900 0.057 0.000 0.982 459 G CA -0.122 45.009 45.100 0.052 0.000 0.641 459 G HN 1.351 nan 8.290 nan 0.000 0.527 460 G N -0.401 108.437 108.800 0.063 0.000 2.503 460 G HA2 0.792 4.752 3.960 0.000 0.000 0.257 460 G HA3 0.792 4.752 3.960 0.000 0.000 0.257 460 G C 0.614 175.497 174.900 -0.029 0.000 1.214 460 G CA 0.965 46.115 45.100 0.084 0.000 0.839 460 G HN 1.854 nan 8.290 nan 0.000 0.559 461 G N -1.336 107.375 108.800 -0.149 0.000 2.359 461 G HA2 0.559 4.520 3.960 0.000 0.000 0.303 461 G HA3 0.559 4.520 3.960 0.000 0.000 0.303 461 G C -0.870 173.799 174.900 -0.384 0.000 1.293 461 G CA -0.010 44.733 45.100 -0.596 0.000 0.964 461 G HN 1.878 nan 8.290 nan 0.000 0.531 462 A N -0.775 121.856 122.820 -0.316 0.000 2.365 462 A HA 0.883 5.204 4.320 0.000 0.000 0.318 462 A C -0.803 176.867 177.584 0.143 0.000 1.091 462 A CA -0.424 51.651 52.037 0.063 0.000 0.763 462 A CB 1.804 20.994 19.000 0.317 0.000 1.248 462 A HN 1.956 nan 8.150 nan 0.000 0.442 463 L N 1.975 123.300 121.223 0.170 0.000 2.349 463 L HA 0.634 4.974 4.340 0.000 0.000 0.278 463 L C -1.703 175.359 176.870 0.320 0.000 0.996 463 L CA -0.449 54.515 54.840 0.207 0.000 0.825 463 L CB 1.087 43.165 42.059 0.032 0.000 1.243 463 L HN 0.791 nan 8.230 nan 0.000 0.412 464 W N 8.912 130.346 121.300 0.224 0.000 2.282 464 W HA 0.469 5.129 4.660 0.001 0.000 0.322 464 W C -2.371 174.290 176.519 0.237 0.000 1.011 464 W CA -2.867 54.624 57.345 0.244 0.000 1.392 464 W CB 0.948 30.595 29.460 0.311 0.000 1.215 464 W HN 0.312 nan 8.180 nan 0.000 0.394 465 P HA 0.116 nan 4.420 nan 0.000 0.275 465 P C 0.005 177.303 177.300 -0.003 0.000 1.227 465 P CA 0.224 63.407 63.100 0.139 0.000 0.781 465 P CB 2.436 34.182 31.700 0.077 0.000 0.906 466 V N 2.295 122.161 119.914 -0.081 0.000 4.566 466 V HA -0.040 4.080 4.120 0.000 0.000 0.178 466 V C 2.502 178.505 176.094 -0.152 0.000 1.015 466 V CA 1.335 63.520 62.300 -0.191 0.000 1.443 466 V CB -1.104 30.473 31.823 -0.410 0.000 2.066 466 V HN 0.623 nan 8.190 nan 0.000 0.437 467 S N 0.011 115.618 115.700 -0.155 0.000 2.419 467 S HA -0.306 4.165 4.470 0.000 0.000 0.235 467 S C 1.666 176.238 174.600 -0.046 0.000 1.019 467 S CA 2.051 60.197 58.200 -0.088 0.000 0.982 467 S CB -0.660 62.488 63.200 -0.087 0.000 0.789 467 S HN 0.608 nan 8.310 nan 0.000 0.490 468 Q N 0.663 120.447 119.800 -0.026 0.000 2.508 468 Q HA -0.054 4.286 4.340 0.000 0.000 0.214 468 Q C 2.200 178.194 176.000 -0.010 0.000 0.979 468 Q CA 0.888 56.688 55.803 -0.004 0.000 0.911 468 Q CB -0.292 28.457 28.738 0.019 0.000 0.969 468 Q HN 0.744 nan 8.270 nan 0.000 0.504 469 Q N -0.607 119.171 119.800 -0.036 0.000 2.234 469 Q HA -0.110 4.231 4.340 0.000 0.000 0.206 469 Q C 1.054 177.055 176.000 0.001 0.000 0.980 469 Q CA 0.763 56.545 55.803 -0.035 0.000 0.869 469 Q CB 0.050 28.731 28.738 -0.095 0.000 0.912 469 Q HN 0.497 nan 8.270 nan 0.000 0.436 470 G N 0.275 109.074 108.800 -0.003 0.000 2.578 470 G HA2 -0.421 3.540 3.960 0.000 0.000 0.232 470 G HA3 -0.421 3.540 3.960 0.000 0.000 0.232 470 G C 0.316 175.229 174.900 0.021 0.000 1.176 470 G CA 0.233 45.341 45.100 0.013 0.000 0.968 470 G HN 0.318 nan 8.290 nan 0.000 0.583 471 Q N 0.535 120.368 119.800 0.054 0.000 2.077 471 Q HA -0.086 4.254 4.340 0.000 0.000 0.206 471 Q C 0.825 176.851 176.000 0.043 0.000 0.989 471 Q CA 2.024 57.870 55.803 0.072 0.000 0.853 471 Q CB -0.230 28.598 28.738 0.150 0.000 0.907 471 Q HN 0.607 nan 8.270 nan 0.000 0.418 472 N N 0.807 119.542 118.700 0.057 0.000 2.446 472 N HA 0.211 4.951 4.740 0.000 0.000 0.265 472 N C -1.644 173.792 175.510 -0.123 0.000 0.975 472 N CA -0.223 52.796 53.050 -0.053 0.000 0.928 472 N CB 1.604 40.129 38.487 0.064 0.000 1.160 472 N HN 0.096 nan 8.380 nan 0.000 0.495 473 Q N 1.910 121.578 119.800 -0.222 0.000 2.508 473 Q HA 0.247 4.588 4.340 0.000 0.000 0.247 473 Q C 0.231 176.106 176.000 -0.208 0.000 1.047 473 Q CA -0.366 55.339 55.803 -0.164 0.000 0.783 473 Q CB 1.092 29.795 28.738 -0.059 0.000 1.172 473 Q HN 0.446 nan 8.270 nan 0.000 0.515 474 R N 0.228 120.595 120.500 -0.222 0.000 2.235 474 R HA -0.051 4.290 4.340 0.000 0.000 0.213 474 R C 0.665 177.051 176.300 0.144 0.000 1.059 474 R CA 1.162 57.180 56.100 -0.137 0.000 0.997 474 R CB 0.271 30.508 30.300 -0.104 0.000 0.884 474 R HN 0.569 nan 8.270 nan 0.000 0.462 475 Y N -1.084 119.078 120.300 -0.230 0.000 2.658 475 Y HA 0.096 4.647 4.550 0.001 0.000 0.276 475 Y C 0.887 176.360 175.900 -0.711 0.000 1.167 475 Y CA -0.910 56.834 58.100 -0.594 0.000 1.230 475 Y CB 0.249 38.370 38.460 -0.565 0.000 1.144 475 Y HN 0.025 nan 8.280 nan 0.000 0.529 476 F N 1.184 120.959 119.950 -0.293 0.000 2.250 476 F HA -0.325 4.202 4.527 0.000 0.000 0.301 476 F C 1.939 177.646 175.800 -0.155 0.000 1.077 476 F CA 1.512 59.380 58.000 -0.219 0.000 1.348 476 F CB -0.359 38.556 39.000 -0.141 0.000 1.040 476 F HN 0.203 nan 8.300 nan 0.000 0.509 477 F N -0.311 119.724 119.950 0.142 0.000 2.250 477 F HA -0.040 4.487 4.527 0.000 0.000 0.301 477 F C 2.081 177.937 175.800 0.093 0.000 1.077 477 F CA 0.750 58.834 58.000 0.140 0.000 1.348 477 F CB -1.673 37.356 39.000 0.049 0.000 1.040 477 F HN -0.066 nan 8.300 nan 0.000 0.509 478 A N 1.065 123.580 122.820 -0.509 0.000 2.121 478 A HA -0.145 4.176 4.320 0.000 0.000 0.218 478 A C 1.933 179.471 177.584 -0.078 0.000 1.154 478 A CA 1.376 53.303 52.037 -0.183 0.000 0.679 478 A CB -0.887 17.783 19.000 -0.550 0.000 0.795 478 A HN 0.540 nan 8.150 nan 0.000 0.458 479 N N -0.599 117.906 118.700 -0.324 0.000 2.459 479 N HA -0.089 4.652 4.740 0.000 0.000 0.181 479 N C 1.045 176.302 175.510 -0.422 0.000 1.046 479 N CA 1.041 53.827 53.050 -0.441 0.000 0.904 479 N CB -0.223 37.793 38.487 -0.784 0.000 0.964 479 N HN 0.689 nan 8.380 nan 0.000 0.444 480 H N -0.558 118.515 119.070 0.005 0.000 2.545 480 H HA 0.462 5.019 4.556 0.000 0.000 0.283 480 H C 0.423 175.810 175.328 0.098 0.000 0.997 480 H CA 0.452 56.538 56.048 0.064 0.000 1.269 480 H CB 1.100 30.918 29.762 0.092 0.000 1.451 480 H HN 0.061 nan 8.280 nan 0.000 0.508 481 A N 0.680 123.673 122.820 0.289 0.000 2.582 481 A HA 0.477 4.797 4.320 0.000 0.000 0.297 481 A C -1.705 176.104 177.584 0.375 0.000 1.059 481 A CA -0.630 51.532 52.037 0.208 0.000 0.705 481 A CB 0.881 19.955 19.000 0.124 0.000 1.279 481 A HN 0.235 nan 8.150 nan 0.000 0.404 482 F N -1.138 118.884 119.950 0.121 0.000 2.773 482 F HA 0.880 5.407 4.527 0.001 0.000 0.314 482 F C -0.829 175.001 175.800 0.050 0.000 1.160 482 F CA -0.639 57.441 58.000 0.132 0.000 0.920 482 F CB 1.312 40.419 39.000 0.178 0.000 1.323 482 F HN 0.464 nan 8.300 nan 0.000 0.457 483 T N 2.893 117.562 114.554 0.192 0.000 2.928 483 T HA 0.607 4.957 4.350 0.000 0.000 0.296 483 T C -1.865 172.975 174.700 0.233 0.000 1.000 483 T CA -0.362 61.776 62.100 0.064 0.000 0.989 483 T CB 1.565 70.402 68.868 -0.051 0.000 1.005 483 T HN 0.781 nan 8.240 nan 0.000 0.442 484 L N 4.848 126.179 121.223 0.181 0.000 2.333 484 L HA 0.801 5.141 4.340 0.000 0.000 0.280 484 L C -1.111 175.760 176.870 0.001 0.000 1.004 484 L CA -0.485 54.378 54.840 0.038 0.000 0.820 484 L CB 1.334 43.347 42.059 -0.078 0.000 1.247 484 L HN 0.479 nan 8.230 nan 0.000 0.416 485 V N 4.031 123.950 119.914 0.008 0.000 2.680 485 V HA 1.014 5.134 4.120 0.000 0.000 0.309 485 V C -0.171 175.906 176.094 -0.029 0.000 1.052 485 V CA -0.207 62.063 62.300 -0.050 0.000 0.908 485 V CB 1.298 33.137 31.823 0.027 0.000 1.001 485 V HN 1.004 nan 8.190 nan 0.000 0.431 486 A N 2.511 125.280 122.820 -0.085 0.000 2.610 486 A HA 0.838 5.158 4.320 0.000 0.000 0.291 486 A C -0.795 176.816 177.584 0.046 0.000 1.086 486 A CA -0.569 51.480 52.037 0.019 0.000 0.677 486 A CB 1.842 20.863 19.000 0.035 0.000 1.278 486 A HN 0.658 nan 8.150 nan 0.000 0.414 487 S N 0.088 115.881 115.700 0.153 0.000 2.451 487 S HA 0.675 5.145 4.470 0.000 0.000 0.301 487 S C -0.284 174.417 174.600 0.167 0.000 1.116 487 S CA -0.263 58.052 58.200 0.192 0.000 1.093 487 S CB 1.252 64.585 63.200 0.221 0.000 1.017 487 S HN 1.857 nan 8.310 nan 0.000 0.482 488 V N 0.936 120.948 119.914 0.164 0.000 2.709 488 V HA 0.874 4.994 4.120 0.000 0.000 0.308 488 V C -0.719 175.450 176.094 0.124 0.000 1.062 488 V CA -0.404 61.971 62.300 0.125 0.000 0.901 488 V CB 1.819 33.689 31.823 0.079 0.000 1.003 488 V HN 0.708 nan 8.190 nan 0.000 0.425 489 T N 6.364 120.919 114.554 0.003 0.000 2.841 489 T HA 0.642 4.993 4.350 0.000 0.000 0.285 489 T C -0.382 174.046 174.700 -0.453 0.000 0.991 489 T CA -0.126 61.909 62.100 -0.108 0.000 0.966 489 T CB 1.252 70.085 68.868 -0.060 0.000 0.962 489 T HN 0.707 nan 8.240 nan 0.000 0.438 490 I N 3.508 123.819 120.570 -0.431 0.000 2.331 490 I HA 0.275 4.445 4.170 0.000 0.000 0.292 490 I C 1.056 176.946 176.117 -0.377 0.000 0.998 490 I CA -0.690 60.269 61.300 -0.569 0.000 1.267 490 I CB 1.040 38.542 38.000 -0.829 0.000 1.386 490 I HN 0.763 nan 8.210 nan 0.000 0.476 491 H N 4.005 123.078 119.070 0.005 0.000 2.595 491 H HA 0.347 4.903 4.556 0.001 0.000 0.265 491 H C -0.030 175.362 175.328 0.106 0.000 0.953 491 H CA 0.357 56.445 56.048 0.066 0.000 1.197 491 H CB 0.774 30.566 29.762 0.051 0.000 1.438 491 H HN 0.510 nan 8.280 nan 0.000 0.531 492 E N 0.806 121.131 120.200 0.208 0.000 2.343 492 E HA 0.155 4.505 4.350 0.000 0.000 0.278 492 E C -1.011 175.744 176.600 0.258 0.000 0.910 492 E CA -0.643 55.884 56.400 0.212 0.000 0.757 492 E CB 3.842 33.648 29.700 0.178 0.000 1.218 492 E HN -0.105 nan 8.360 nan 0.000 0.435 493 V N 3.992 124.055 119.914 0.248 0.000 2.637 493 V HA 0.254 4.374 4.120 0.000 0.000 0.296 493 V C -2.109 174.097 176.094 0.187 0.000 1.046 493 V CA -0.971 61.480 62.300 0.251 0.000 1.066 493 V CB 0.842 32.729 31.823 0.106 0.000 0.968 493 V HN 0.498 nan 8.190 nan 0.000 0.483 494 P HA 0.428 nan 4.420 nan 0.000 0.280 494 P C 0.178 177.489 177.300 0.019 0.000 1.272 494 P CA -0.303 62.834 63.100 0.061 0.000 0.819 494 P CB 1.081 32.723 31.700 -0.097 0.000 1.122 495 K N 0.030 120.430 120.400 -0.000 0.000 2.296 495 K HA 0.298 4.618 4.320 0.000 0.000 0.200 495 K C 1.172 177.762 176.600 -0.017 0.000 1.048 495 K CA 1.359 57.645 56.287 -0.001 0.000 0.966 495 K CB -0.675 31.827 32.500 0.004 0.000 0.754 495 K HN 0.784 nan 8.250 nan 0.000 0.466 496 G N -1.930 106.843 108.800 -0.044 0.000 2.753 496 G HA2 0.530 4.491 3.960 0.000 0.000 0.303 496 G HA3 0.530 4.491 3.960 0.000 0.000 0.303 496 G C -1.064 173.771 174.900 -0.108 0.000 1.242 496 G CA -0.136 44.933 45.100 -0.052 0.000 0.810 496 G HN 0.714 nan 8.290 nan 0.000 0.515 497 A N -0.405 122.358 122.820 -0.096 0.000 2.440 497 A HA 0.686 5.006 4.320 0.000 0.000 0.251 497 A C 0.253 177.697 177.584 -0.234 0.000 1.089 497 A CA 0.326 52.274 52.037 -0.148 0.000 0.779 497 A CB 0.266 19.230 19.000 -0.059 0.000 1.022 497 A HN 0.999 nan 8.150 nan 0.000 0.492 498 S N 2.741 118.168 115.700 -0.455 0.000 2.549 498 S HA 0.713 5.184 4.470 0.000 0.000 0.280 498 S C -2.920 171.438 174.600 -0.404 0.000 1.109 498 S CA -0.934 56.968 58.200 -0.496 0.000 0.905 498 S CB 2.137 64.889 63.200 -0.747 0.000 1.081 498 S HN 0.662 nan 8.310 nan 0.000 0.477 499 P HA 0.312 nan 4.420 nan 0.000 0.278 499 P C -0.169 177.176 177.300 0.074 0.000 1.238 499 P CA -0.373 62.633 63.100 -0.157 0.000 0.794 499 P CB 1.034 32.339 31.700 -0.658 0.000 0.955 500 L N 2.358 123.685 121.223 0.174 0.000 2.641 500 L HA 0.477 4.818 4.340 0.000 0.000 0.207 500 L C 0.020 176.928 176.870 0.063 0.000 1.049 500 L CA 0.714 55.639 54.840 0.141 0.000 0.866 500 L CB -0.205 41.936 42.059 0.137 0.000 1.264 500 L HN 0.309 nan 8.230 nan 0.000 0.483 501 L N -1.005 120.214 121.223 -0.006 0.000 2.592 501 L HA 0.704 5.045 4.340 0.000 0.000 0.258 501 L C -0.920 175.662 176.870 -0.480 0.000 0.926 501 L CA 0.518 55.223 54.840 -0.225 0.000 0.885 501 L CB 1.716 43.705 42.059 -0.116 0.000 1.380 501 L HN 0.156 nan 8.230 nan 0.000 0.415 502 G N 2.294 110.541 108.800 -0.922 0.000 2.356 502 G HA2 0.687 4.648 3.960 0.000 0.000 0.294 502 G HA3 0.687 4.648 3.960 0.000 0.000 0.294 502 G C -2.091 172.583 174.900 -0.377 0.000 1.423 502 G CA -0.157 44.518 45.100 -0.707 0.000 0.806 502 G HN 0.956 nan 8.290 nan 0.000 0.527 503 A N 0.131 122.950 122.820 -0.000 0.000 2.273 503 A HA 0.783 5.104 4.320 0.000 0.000 0.315 503 A C 0.236 177.793 177.584 -0.045 0.000 1.256 503 A CA -0.011 51.984 52.037 -0.069 0.000 0.851 503 A CB 1.168 20.123 19.000 -0.075 0.000 1.172 503 A HN 1.530 nan 8.150 nan 0.000 0.508 504 S N 1.928 117.519 115.700 -0.182 0.000 2.499 504 S HA 0.413 4.883 4.470 0.000 0.000 0.279 504 S C 0.654 175.063 174.600 -0.319 0.000 1.219 504 S CA -0.610 57.439 58.200 -0.250 0.000 1.062 504 S CB 0.302 63.159 63.200 -0.571 0.000 0.978 504 S HN 0.543 nan 8.310 nan 0.000 0.489 505 L N 3.710 124.820 121.223 -0.189 0.000 2.509 505 L HA 0.320 4.661 4.340 0.000 0.000 0.222 505 L C 0.616 177.407 176.870 -0.132 0.000 1.123 505 L CA 0.791 55.534 54.840 -0.161 0.000 0.856 505 L CB -1.020 40.974 42.059 -0.108 0.000 0.985 505 L HN 0.762 nan 8.230 nan 0.000 0.456 506 D N -3.746 116.581 120.400 -0.123 0.000 2.614 506 D HA 0.151 4.791 4.640 0.000 0.000 0.264 506 D C 0.982 177.288 176.300 0.011 0.000 1.092 506 D CA 0.210 54.172 54.000 -0.064 0.000 1.071 506 D CB 0.502 41.264 40.800 -0.062 0.000 1.443 506 D HN -0.129 nan 8.370 nan 0.000 0.528 507 S N -0.553 115.170 115.700 0.038 0.000 2.419 507 S HA -0.186 4.284 4.470 0.000 0.000 0.233 507 S C 1.711 176.374 174.600 0.105 0.000 1.016 507 S CA 1.507 59.768 58.200 0.101 0.000 0.974 507 S CB -0.821 62.389 63.200 0.018 0.000 0.786 507 S HN 0.608 nan 8.310 nan 0.000 0.492 508 S N 0.457 116.149 115.700 -0.012 0.000 2.478 508 S HA 0.438 4.908 4.470 0.000 0.000 0.222 508 S C 1.711 176.154 174.600 -0.263 0.000 1.008 508 S CA 0.619 58.743 58.200 -0.128 0.000 0.928 508 S CB -0.534 62.556 63.200 -0.183 0.000 0.781 508 S HN 1.531 nan 8.310 nan 0.000 0.518 509 G N 0.201 108.879 108.800 -0.203 0.000 2.157 509 G HA2 -0.160 3.800 3.960 0.000 0.000 0.239 509 G HA3 -0.160 3.800 3.960 0.000 0.000 0.239 509 G C 0.894 175.550 174.900 -0.406 0.000 0.982 509 G CA 0.177 45.071 45.100 -0.343 0.000 0.650 509 G HN 0.940 nan 8.290 nan 0.000 0.527 510 G N 0.043 108.651 108.800 -0.319 0.000 2.402 510 G HA2 0.402 4.363 3.960 0.000 0.000 0.216 510 G HA3 0.402 4.363 3.960 0.000 0.000 0.216 510 G C 0.884 175.710 174.900 -0.123 0.000 1.162 510 G CA 1.857 46.820 45.100 -0.228 0.000 0.777 510 G HN 1.612 nan 8.290 nan 0.000 0.539 511 K N 0.885 121.224 120.400 -0.102 0.000 2.263 511 K HA 0.677 4.997 4.320 0.000 0.000 0.272 511 K C -0.400 176.171 176.600 -0.049 0.000 1.033 511 K CA -0.656 55.594 56.287 -0.061 0.000 0.884 511 K CB 0.583 33.049 32.500 -0.058 0.000 1.107 511 K HN 0.401 nan 8.250 nan 0.000 0.460 512 K N 1.852 122.248 120.400 -0.007 0.000 2.207 512 K HA 0.468 4.788 4.320 0.000 0.000 0.255 512 K C 0.721 177.336 176.600 0.025 0.000 0.941 512 K CA -0.843 55.466 56.287 0.037 0.000 0.825 512 K CB 1.987 34.554 32.500 0.112 0.000 1.119 512 K HN 0.399 nan 8.250 nan 0.000 0.430 513 L N 2.510 123.748 121.223 0.024 0.000 2.084 513 L HA 0.291 4.632 4.340 0.000 0.000 0.202 513 L C -0.375 176.537 176.870 0.069 0.000 1.074 513 L CA 1.455 56.315 54.840 0.033 0.000 0.757 513 L CB 0.169 42.240 42.059 0.020 0.000 0.918 513 L HN 0.590 nan 8.230 nan 0.000 0.444 514 L N -0.698 120.582 121.223 0.095 0.000 2.505 514 L HA 0.765 5.105 4.340 0.000 0.000 0.259 514 L C -0.668 176.235 176.870 0.055 0.000 0.952 514 L CA 0.473 55.347 54.840 0.056 0.000 0.840 514 L CB 1.735 43.849 42.059 0.091 0.000 1.358 514 L HN 0.224 nan 8.230 nan 0.000 0.409 515 G N 2.595 111.374 108.800 -0.036 0.000 2.495 515 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 515 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 515 G C -2.714 172.145 174.900 -0.069 0.000 1.397 515 G CA -0.562 44.535 45.100 -0.006 0.000 0.790 515 G HN 0.833 nan 8.290 nan 0.000 0.486 516 L N 0.295 121.510 121.223 -0.013 0.000 2.438 516 L HA 0.851 5.191 4.340 0.000 0.000 0.270 516 L C -0.330 176.601 176.870 0.101 0.000 0.972 516 L CA -0.233 54.601 54.840 -0.011 0.000 0.831 516 L CB 1.987 43.985 42.059 -0.102 0.000 1.273 516 L HN 0.618 nan 8.230 nan 0.000 0.405 517 S N 2.550 118.334 115.700 0.139 0.000 2.715 517 S HA 0.808 5.278 4.470 0.000 0.000 0.307 517 S C -1.539 173.232 174.600 0.285 0.000 1.119 517 S CA -0.351 57.942 58.200 0.155 0.000 0.937 517 S CB 1.621 64.851 63.200 0.049 0.000 1.150 517 S HN 0.578 nan 8.310 nan 0.000 0.521 518 Y N -0.266 120.057 120.300 0.038 0.000 2.512 518 Y HA 0.814 5.364 4.550 0.000 0.000 0.348 518 Y C -0.874 175.062 175.900 0.060 0.000 0.990 518 Y CA -1.216 56.871 58.100 -0.023 0.000 1.033 518 Y CB 0.968 39.113 38.460 -0.525 0.000 1.259 518 Y HN 0.661 nan 8.280 nan 0.000 0.461 519 D N 0.299 120.854 120.400 0.258 0.000 2.585 519 D HA 0.249 4.889 4.640 0.000 0.000 0.254 519 D C 0.221 176.607 176.300 0.143 0.000 1.067 519 D CA -1.078 52.982 54.000 0.100 0.000 1.090 519 D CB 1.397 42.233 40.800 0.060 0.000 1.408 519 D HN 0.699 nan 8.370 nan 0.000 0.554 520 K N -0.637 119.778 120.400 0.024 0.000 2.362 520 K HA 0.014 4.334 4.320 0.000 0.000 0.200 520 K C 1.268 177.805 176.600 -0.105 0.000 1.046 520 K CA 0.609 56.877 56.287 -0.031 0.000 0.952 520 K CB -0.026 32.466 32.500 -0.014 0.000 0.753 520 K HN 0.163 nan 8.250 nan 0.000 0.466 521 R N 0.404 120.862 120.500 -0.070 0.000 2.356 521 R HA 0.112 4.452 4.340 0.000 0.000 0.234 521 R C -0.450 175.775 176.300 -0.125 0.000 0.929 521 R CA -0.023 56.042 56.100 -0.059 0.000 1.084 521 R CB -0.178 30.109 30.300 -0.021 0.000 1.105 521 R HN 0.362 nan 8.270 nan 0.000 0.515 522 H N -0.828 118.000 119.070 -0.404 0.000 2.903 522 H HA -0.180 4.377 4.556 0.000 0.000 0.285 522 H C -0.556 174.265 175.328 -0.845 0.000 1.231 522 H CA 0.727 56.095 56.048 -1.133 0.000 1.135 522 H CB -1.240 27.881 29.762 -1.068 0.000 1.328 522 H HN 0.429 nan 8.280 nan 0.000 0.388 523 Q N -0.612 119.096 119.800 -0.153 0.000 2.297 523 Q HA 0.310 4.651 4.340 0.000 0.000 0.268 523 Q C -0.016 176.132 176.000 0.247 0.000 1.045 523 Q CA -0.717 55.094 55.803 0.014 0.000 0.861 523 Q CB 1.566 30.338 28.738 0.057 0.000 1.344 523 Q HN 0.185 nan 8.270 nan 0.000 0.452 524 W N 1.022 122.504 121.300 0.304 0.000 2.313 524 W HA 0.269 4.929 4.660 0.000 0.000 0.328 524 W C 0.106 176.695 176.519 0.117 0.000 1.197 524 W CA -0.383 57.077 57.345 0.193 0.000 1.235 524 W CB 0.921 30.438 29.460 0.095 0.000 1.158 524 W HN 0.306 nan 8.180 nan 0.000 0.578 525 Q N 3.716 123.723 119.800 0.345 0.000 2.558 525 Q HA 0.228 4.569 4.340 0.000 0.000 0.252 525 Q C -2.344 173.718 176.000 0.102 0.000 1.015 525 Q CA -1.964 53.950 55.803 0.186 0.000 0.720 525 Q CB 1.566 30.381 28.738 0.128 0.000 1.215 525 Q HN -0.011 nan 8.270 nan 0.000 0.500 526 P HA 0.239 nan 4.420 nan 0.000 0.285 526 P C -0.581 176.551 177.300 -0.280 0.000 1.259 526 P CA -0.157 62.841 63.100 -0.170 0.000 0.794 526 P CB 1.066 32.639 31.700 -0.210 0.000 0.940 527 I N 3.907 124.262 120.570 -0.357 0.000 2.354 527 I HA 0.258 4.429 4.170 0.000 0.000 0.286 527 I C -0.316 175.578 176.117 -0.372 0.000 1.007 527 I CA -0.791 60.371 61.300 -0.230 0.000 1.167 527 I CB 0.684 38.658 38.000 -0.042 0.000 1.320 527 I HN 0.260 nan 8.210 nan 0.000 0.458 528 Y N 5.566 125.881 120.300 0.025 0.000 2.594 528 Y HA 0.509 5.060 4.550 0.001 0.000 0.342 528 Y C 1.301 177.209 175.900 0.013 0.000 1.010 528 Y CA -0.107 58.000 58.100 0.011 0.000 1.270 528 Y CB 0.712 39.168 38.460 -0.006 0.000 1.125 528 Y HN 0.890 nan 8.280 nan 0.000 0.513 529 G N 1.877 110.740 108.800 0.106 0.000 2.651 529 G HA2 -0.415 3.545 3.960 0.000 0.000 0.315 529 G HA3 -0.415 3.545 3.960 0.000 0.000 0.315 529 G C 1.214 176.146 174.900 0.053 0.000 1.258 529 G CA 0.803 45.943 45.100 0.067 0.000 1.002 529 G HN 0.924 nan 8.290 nan 0.000 0.551 530 S N -0.546 115.180 115.700 0.043 0.000 2.556 530 S HA 0.395 4.865 4.470 0.000 0.000 0.216 530 S C 0.970 175.595 174.600 0.042 0.000 0.970 530 S CA 1.187 59.405 58.200 0.031 0.000 0.912 530 S CB 0.054 63.263 63.200 0.014 0.000 0.790 530 S HN 0.936 nan 8.310 nan 0.000 0.504 531 T N 4.955 119.548 114.554 0.066 0.000 2.937 531 T HA 0.263 4.613 4.350 0.000 0.000 0.316 531 T C -2.409 172.334 174.700 0.073 0.000 1.079 531 T CA -0.393 61.749 62.100 0.070 0.000 1.131 531 T CB 0.171 69.096 68.868 0.096 0.000 1.000 531 T HN 0.262 nan 8.240 nan 0.000 0.549 532 P HA 0.253 nan 4.420 nan 0.000 0.271 532 P C -0.968 176.378 177.300 0.078 0.000 1.218 532 P CA -0.447 62.685 63.100 0.053 0.000 0.780 532 P CB 0.417 32.139 31.700 0.036 0.000 0.901 533 V N 2.774 122.732 119.914 0.073 0.000 2.432 533 V HA 0.309 4.429 4.120 0.000 0.000 0.275 533 V C 0.519 176.663 176.094 0.084 0.000 1.043 533 V CA -0.179 62.176 62.300 0.091 0.000 0.925 533 V CB 0.912 32.778 31.823 0.072 0.000 0.985 533 V HN 0.708 nan 8.190 nan 0.000 0.466 534 T N 4.011 118.627 114.554 0.105 0.000 2.788 534 T HA 0.562 4.913 4.350 0.000 0.000 0.296 534 T C -2.467 172.298 174.700 0.109 0.000 1.009 534 T CA -2.075 60.079 62.100 0.090 0.000 0.949 534 T CB 1.302 70.217 68.868 0.078 0.000 0.946 534 T HN 0.399 nan 8.240 nan 0.000 0.453 535 P HA 0.463 nan 4.420 nan 0.000 0.269 535 P C -0.115 177.260 177.300 0.124 0.000 1.215 535 P CA -0.019 63.153 63.100 0.121 0.000 0.780 535 P CB 0.709 32.466 31.700 0.095 0.000 0.898 536 T N -0.379 114.275 114.554 0.167 0.000 2.733 536 T HA 0.547 4.897 4.350 0.000 0.000 0.312 536 T C -0.315 174.522 174.700 0.228 0.000 1.590 536 T CA 0.505 62.701 62.100 0.161 0.000 1.005 536 T CB 0.462 69.419 68.868 0.148 0.000 1.528 536 T HN 0.778 nan 8.240 nan 0.000 0.496 537 G N 1.661 110.574 108.800 0.188 0.000 2.645 537 G HA2 0.091 4.052 3.960 0.000 0.000 0.246 537 G HA3 0.091 4.052 3.960 0.000 0.000 0.246 537 G C -0.184 174.793 174.900 0.128 0.000 1.322 537 G CA 0.261 45.500 45.100 0.232 0.000 0.898 537 G HN 1.523 nan 8.290 nan 0.000 0.573 538 S N -0.322 115.439 115.700 0.103 0.000 2.536 538 S HA 0.730 5.200 4.470 0.000 0.000 0.271 538 S C -1.038 173.480 174.600 -0.137 0.000 1.134 538 S CA 0.279 58.422 58.200 -0.095 0.000 0.897 538 S CB 0.902 64.081 63.200 -0.036 0.000 1.094 538 S HN 1.597 nan 8.310 nan 0.000 0.473 539 W N 2.865 123.936 121.300 -0.382 0.000 3.032 539 W HA 0.700 5.360 4.660 0.000 0.000 0.335 539 W C -1.148 175.369 176.519 -0.004 0.000 1.154 539 W CA -0.787 56.328 57.345 -0.383 0.000 1.204 539 W CB 0.708 29.431 29.460 -1.229 0.000 1.416 539 W HN 0.446 nan 8.180 nan 0.000 0.521 540 E N 3.576 124.090 120.200 0.523 0.000 2.183 540 E HA 0.269 4.619 4.350 0.000 0.000 0.271 540 E C -0.126 176.812 176.600 0.564 0.000 0.919 540 E CA -1.311 55.307 56.400 0.363 0.000 0.781 540 E CB 2.899 32.737 29.700 0.231 0.000 1.140 540 E HN 0.585 nan 8.360 nan 0.000 0.402 541 M N 1.205 121.084 119.600 0.464 0.000 2.250 541 M HA 0.084 4.564 4.480 0.000 0.000 0.337 541 M C 1.036 177.484 176.300 0.247 0.000 1.161 541 M CA 1.950 57.488 55.300 0.396 0.000 1.088 541 M CB 0.038 32.827 32.600 0.315 0.000 1.639 541 M HN 0.842 nan 8.290 nan 0.000 0.447 542 G N 3.342 112.253 108.800 0.185 0.000 2.377 542 G HA2 -0.338 3.622 3.960 0.000 0.000 0.250 542 G HA3 -0.338 3.622 3.960 0.000 0.000 0.250 542 G C 0.215 175.172 174.900 0.095 0.000 1.039 542 G CA 0.739 45.924 45.100 0.142 0.000 0.625 542 G HN 0.762 nan 8.290 nan 0.000 0.526 543 K N 1.154 121.609 120.400 0.091 0.000 2.350 543 K HA 0.398 4.719 4.320 0.000 0.000 0.279 543 K C 0.691 177.207 176.600 -0.141 0.000 1.027 543 K CA -0.600 55.645 56.287 -0.069 0.000 0.969 543 K CB 0.316 32.695 32.500 -0.201 0.000 0.954 543 K HN 0.323 nan 8.250 nan 0.000 0.474 544 R N 4.008 124.424 120.500 -0.139 0.000 2.234 544 R HA 0.118 4.458 4.340 0.000 0.000 0.324 544 R C -1.270 174.960 176.300 -0.117 0.000 1.054 544 R CA -0.213 55.863 56.100 -0.041 0.000 0.912 544 R CB 0.338 30.656 30.300 0.030 0.000 1.030 544 R HN 0.531 nan 8.270 nan 0.000 0.455 545 Y N 2.295 122.714 120.300 0.198 0.000 2.420 545 Y HA 0.217 4.767 4.550 0.000 0.000 0.334 545 Y C 0.326 176.364 175.900 0.229 0.000 1.094 545 Y CA -0.614 57.630 58.100 0.240 0.000 1.126 545 Y CB 1.431 40.052 38.460 0.269 0.000 1.217 545 Y HN 0.491 nan 8.280 nan 0.000 0.462 546 H N 3.035 122.292 119.070 0.312 0.000 2.552 546 H HA 0.487 5.043 4.556 0.000 0.000 0.311 546 H C -1.400 173.981 175.328 0.090 0.000 1.071 546 H CA -0.395 55.786 56.048 0.222 0.000 1.307 546 H CB 0.798 30.781 29.762 0.368 0.000 1.416 546 H HN 0.449 nan 8.280 nan 0.000 0.464 547 V N 6.436 126.190 119.914 -0.266 0.000 2.459 547 V HA 0.269 4.389 4.120 0.000 0.000 0.295 547 V C -0.233 175.673 176.094 -0.313 0.000 1.029 547 V CA -0.735 61.407 62.300 -0.263 0.000 0.874 547 V CB 1.703 33.399 31.823 -0.211 0.000 0.985 547 V HN 0.489 nan 8.190 nan 0.000 0.438 548 V N 6.092 125.902 119.914 -0.173 0.000 2.577 548 V HA 0.498 4.619 4.120 0.000 0.000 0.303 548 V C -0.513 175.590 176.094 0.016 0.000 1.042 548 V CA -0.473 61.763 62.300 -0.106 0.000 0.872 548 V CB 1.910 33.648 31.823 -0.141 0.000 0.998 548 V HN 0.663 nan 8.190 nan 0.000 0.423 549 L N 4.810 126.026 121.223 -0.010 0.000 2.296 549 L HA 0.759 5.099 4.340 0.000 0.000 0.286 549 L C 0.211 177.028 176.870 -0.089 0.000 1.023 549 L CA -0.312 54.524 54.840 -0.006 0.000 0.812 549 L CB 2.006 44.094 42.059 0.048 0.000 1.223 549 L HN 0.793 nan 8.230 nan 0.000 0.421 550 T N 1.089 115.577 114.554 -0.109 0.000 2.863 550 T HA 0.678 5.028 4.350 0.000 0.000 0.285 550 T C -0.540 173.951 174.700 -0.349 0.000 1.009 550 T CA -0.725 61.221 62.100 -0.257 0.000 0.989 550 T CB 2.310 71.125 68.868 -0.088 0.000 1.004 550 T HN 0.448 nan 8.240 nan 0.000 0.455 551 M N 2.783 122.032 119.600 -0.585 0.000 2.213 551 M HA 0.705 5.185 4.480 0.000 0.000 0.286 551 M C -1.697 174.461 176.300 -0.236 0.000 1.008 551 M CA -0.423 54.636 55.300 -0.400 0.000 0.937 551 M CB 1.328 33.632 32.600 -0.494 0.000 1.600 551 M HN 1.173 nan 8.290 nan 0.000 0.450 552 A N 3.848 126.603 122.820 -0.108 0.000 2.604 552 A HA 0.469 4.790 4.320 0.000 0.000 0.295 552 A C 0.031 177.605 177.584 -0.016 0.000 1.067 552 A CA -0.451 51.562 52.037 -0.039 0.000 0.683 552 A CB 1.048 20.026 19.000 -0.036 0.000 1.281 552 A HN 0.998 nan 8.150 nan 0.000 0.407 553 N N 0.724 119.432 118.700 0.012 0.000 2.707 553 N HA -0.225 4.515 4.740 0.000 0.000 0.253 553 N C 0.084 175.596 175.510 0.003 0.000 0.998 553 N CA 1.221 54.280 53.050 0.016 0.000 0.751 553 N CB -0.761 37.732 38.487 0.010 0.000 0.920 553 N HN 0.792 nan 8.380 nan 0.000 0.539 554 K N -1.973 118.426 120.400 -0.000 0.000 3.407 554 K HA -0.189 4.132 4.320 0.000 0.000 0.312 554 K C -0.474 176.122 176.600 -0.007 0.000 1.302 554 K CA 1.373 57.656 56.287 -0.006 0.000 0.931 554 K CB -1.098 31.401 32.500 -0.003 0.000 1.257 554 K HN 0.468 nan 8.250 nan 0.000 0.454 555 I N 0.317 120.878 120.570 -0.015 0.000 2.465 555 I HA 0.388 4.558 4.170 0.000 0.000 0.291 555 I C 0.507 176.614 176.117 -0.017 0.000 1.014 555 I CA -0.721 60.570 61.300 -0.016 0.000 1.093 555 I CB 2.091 40.076 38.000 -0.026 0.000 1.267 555 I HN 0.095 nan 8.210 nan 0.000 0.431 556 G N 3.304 112.120 108.800 0.026 0.000 2.461 556 G HA2 0.694 4.654 3.960 0.000 0.000 0.323 556 G HA3 0.694 4.654 3.960 0.000 0.000 0.323 556 G C -1.174 173.799 174.900 0.121 0.000 1.229 556 G CA -0.296 44.839 45.100 0.058 0.000 0.941 556 G HN 0.490 nan 8.290 nan 0.000 0.477 557 S N -0.656 115.081 115.700 0.061 0.000 2.570 557 S HA 0.713 5.183 4.470 0.000 0.000 0.286 557 S C -0.709 173.889 174.600 -0.004 0.000 1.099 557 S CA -0.525 57.697 58.200 0.036 0.000 0.913 557 S CB 2.171 65.343 63.200 -0.047 0.000 1.085 557 S HN 0.541 nan 8.310 nan 0.000 0.480 558 V N 2.961 122.813 119.914 -0.104 0.000 2.531 558 V HA 0.510 4.630 4.120 0.000 0.000 0.301 558 V C -1.713 174.227 176.094 -0.256 0.000 1.034 558 V CA -0.612 61.609 62.300 -0.131 0.000 0.865 558 V CB 1.088 32.809 31.823 -0.169 0.000 0.995 558 V HN 0.846 nan 8.190 nan 0.000 0.424 559 Y N 4.487 124.698 120.300 -0.149 0.000 2.429 559 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 559 Y C -0.100 175.666 175.900 -0.223 0.000 1.004 559 Y CA -1.239 56.769 58.100 -0.153 0.000 1.075 559 Y CB 1.867 40.258 38.460 -0.114 0.000 1.214 559 Y HN 0.325 nan 8.280 nan 0.000 0.455 560 I N 2.994 123.516 120.570 -0.080 0.000 2.466 560 I HA 0.208 4.378 4.170 0.000 0.000 0.289 560 I C -0.459 175.624 176.117 -0.057 0.000 1.026 560 I CA -0.926 60.296 61.300 -0.131 0.000 1.078 560 I CB 1.520 39.345 38.000 -0.293 0.000 1.249 560 I HN 0.732 nan 8.210 nan 0.000 0.429 561 D N 5.081 125.454 120.400 -0.046 0.000 2.772 561 D HA -0.183 4.457 4.640 0.000 0.000 0.233 561 D C 1.237 176.948 176.300 -0.981 0.000 1.143 561 D CA 1.690 55.384 54.000 -0.511 0.000 0.700 561 D CB -0.946 39.721 40.800 -0.222 0.000 1.076 561 D HN 1.152 nan 8.370 nan 0.000 0.430 562 G N -0.525 108.029 108.800 -0.409 0.000 2.159 562 G HA2 -0.324 3.637 3.960 0.000 0.000 0.256 562 G HA3 -0.324 3.637 3.960 0.000 0.000 0.256 562 G C -0.032 174.854 174.900 -0.023 0.000 0.977 562 G CA 0.526 45.474 45.100 -0.254 0.000 0.652 562 G HN 0.497 nan 8.290 nan 0.000 0.531 563 E N 0.656 120.873 120.200 0.028 0.000 2.234 563 E HA 0.414 4.764 4.350 0.000 0.000 0.266 563 E C -2.789 173.816 176.600 0.008 0.000 0.877 563 E CA -2.334 54.109 56.400 0.071 0.000 0.758 563 E CB 2.283 31.978 29.700 -0.009 0.000 1.170 563 E HN 0.051 nan 8.360 nan 0.000 0.415 564 P HA -0.042 nan 4.420 nan 0.000 0.264 564 P C -0.394 176.771 177.300 -0.224 0.000 1.193 564 P CA 0.267 63.085 63.100 -0.471 0.000 0.763 564 P CB 0.440 31.886 31.700 -0.425 0.000 0.810 565 L N 2.659 123.759 121.223 -0.205 0.000 2.410 565 L HA 0.062 4.402 4.340 0.000 0.000 0.273 565 L C 1.324 178.172 176.870 -0.036 0.000 1.152 565 L CA -0.086 54.711 54.840 -0.072 0.000 0.855 565 L CB 0.069 42.103 42.059 -0.042 0.000 1.129 565 L HN 0.469 nan 8.230 nan 0.000 0.463 566 E N 2.774 122.973 120.200 -0.000 0.000 2.729 566 E HA -0.012 4.338 4.350 0.000 0.000 0.246 566 E C 0.895 177.488 176.600 -0.011 0.000 0.984 566 E CA 0.885 57.280 56.400 -0.008 0.000 0.951 566 E CB 0.189 29.900 29.700 0.018 0.000 0.914 566 E HN 0.848 nan 8.360 nan 0.000 0.509 567 G N 3.090 111.847 108.800 -0.071 0.000 2.163 567 G HA2 -0.278 3.682 3.960 0.000 0.000 0.213 567 G HA3 -0.278 3.682 3.960 0.000 0.000 0.213 567 G C 0.228 174.943 174.900 -0.309 0.000 0.991 567 G CA 0.239 45.251 45.100 -0.146 0.000 0.653 567 G HN 0.707 nan 8.290 nan 0.000 0.518 568 S N -0.357 115.223 115.700 -0.199 0.000 2.608 568 S HA 0.553 5.024 4.470 0.000 0.000 0.261 568 S C 1.541 175.985 174.600 -0.261 0.000 1.314 568 S CA 1.527 59.597 58.200 -0.216 0.000 0.992 568 S CB 1.039 64.140 63.200 -0.164 0.000 0.935 568 S HN 2.258 nan 8.310 nan 0.000 0.564 569 G N 1.596 110.271 108.800 -0.208 0.000 2.164 569 G HA2 -0.150 3.810 3.960 0.000 0.000 0.212 569 G HA3 -0.150 3.810 3.960 0.000 0.000 0.212 569 G C -0.348 174.442 174.900 -0.185 0.000 1.031 569 G CA 0.165 45.172 45.100 -0.156 0.000 0.730 569 G HN 0.819 nan 8.290 nan 0.000 0.501 570 Q N 0.130 119.769 119.800 -0.269 0.000 2.257 570 Q HA 0.599 4.939 4.340 0.000 0.000 0.262 570 Q C 0.087 176.032 176.000 -0.091 0.000 0.997 570 Q CA -0.659 55.003 55.803 -0.234 0.000 0.873 570 Q CB 1.403 29.884 28.738 -0.428 0.000 1.312 570 Q HN 0.155 nan 8.270 nan 0.000 0.450 571 T N 1.201 115.720 114.554 -0.059 0.000 2.908 571 T HA 0.066 4.416 4.350 0.000 0.000 0.301 571 T C 0.990 175.701 174.700 0.018 0.000 1.019 571 T CA 0.056 62.146 62.100 -0.018 0.000 1.152 571 T CB 0.385 69.242 68.868 -0.019 0.000 0.966 571 T HN 0.582 nan 8.240 nan 0.000 0.540 572 V N 1.699 121.631 119.914 0.029 0.000 3.604 572 V HA 0.515 4.635 4.120 0.000 0.000 0.277 572 V C 0.325 176.432 176.094 0.022 0.000 1.399 572 V CA -0.183 62.148 62.300 0.050 0.000 1.034 572 V CB 0.444 32.313 31.823 0.076 0.000 0.824 572 V HN 0.553 nan 8.190 nan 0.000 0.439 573 V N 1.936 121.853 119.914 0.005 0.000 2.569 573 V HA 0.688 4.808 4.120 0.000 0.000 0.301 573 V C -2.825 173.264 176.094 -0.008 0.000 1.044 573 V CA -2.076 60.219 62.300 -0.008 0.000 0.874 573 V CB 1.922 33.731 31.823 -0.024 0.000 1.002 573 V HN 0.296 nan 8.190 nan 0.000 0.424 574 P HA 0.153 nan 4.420 nan 0.000 0.263 574 P C -0.142 177.156 177.300 -0.005 0.000 1.168 574 P CA 1.129 64.225 63.100 -0.006 0.000 0.759 574 P CB 0.112 31.809 31.700 -0.006 0.000 0.782 575 D N 1.517 121.916 120.400 -0.001 0.000 2.308 575 D HA 0.461 5.102 4.640 0.000 0.000 0.251 575 D C 1.092 177.397 176.300 0.009 0.000 1.127 575 D CA 0.398 54.401 54.000 0.004 0.000 0.876 575 D CB -0.151 40.653 40.800 0.006 0.000 1.176 575 D HN 0.583 nan 8.370 nan 0.000 0.446 576 E N -2.041 118.168 120.200 0.014 0.000 4.207 576 E HA 0.048 4.399 4.350 0.000 0.000 0.382 576 E C 1.137 177.747 176.600 0.017 0.000 0.552 576 E CA 1.689 58.102 56.400 0.022 0.000 1.616 576 E CB -2.378 27.334 29.700 0.020 0.000 1.908 576 E HN 1.985 nan 8.360 nan 0.000 0.413 577 R N 1.211 121.714 120.500 0.004 0.000 2.234 577 R HA 0.669 5.010 4.340 0.000 0.000 0.324 577 R C 0.428 176.714 176.300 -0.023 0.000 1.054 577 R CA 0.580 56.676 56.100 -0.006 0.000 0.912 577 R CB 0.158 30.451 30.300 -0.011 0.000 1.030 577 R HN 0.653 nan 8.270 nan 0.000 0.455 578 T N 5.434 119.971 114.554 -0.029 0.000 2.799 578 T HA 0.480 4.830 4.350 0.000 0.000 0.286 578 T C -2.013 172.617 174.700 -0.118 0.000 0.973 578 T CA -0.929 61.122 62.100 -0.081 0.000 1.035 578 T CB 1.448 70.291 68.868 -0.042 0.000 0.932 578 T HN 0.623 nan 8.240 nan 0.000 0.469 579 P HA 0.343 nan 4.420 nan 0.000 0.272 579 P C -0.676 176.481 177.300 -0.237 0.000 1.230 579 P CA -0.378 62.612 63.100 -0.183 0.000 0.788 579 P CB 0.483 32.069 31.700 -0.191 0.000 0.949 580 D N 1.212 121.491 120.400 -0.202 0.000 2.443 580 D HA 0.242 4.882 4.640 0.000 0.000 0.281 580 D C -0.302 175.857 176.300 -0.235 0.000 1.210 580 D CA -0.391 53.480 54.000 -0.215 0.000 0.875 580 D CB -0.435 40.292 40.800 -0.121 0.000 1.125 580 D HN 0.197 nan 8.370 nan 0.000 0.503 581 I N 1.522 121.898 120.570 -0.323 0.000 2.741 581 I HA -0.100 4.070 4.170 0.000 0.000 0.288 581 I C 1.844 177.763 176.117 -0.331 0.000 1.192 581 I CA 0.203 61.280 61.300 -0.372 0.000 1.426 581 I CB 1.066 38.742 38.000 -0.540 0.000 1.367 581 I HN 0.209 nan 8.210 nan 0.000 0.563 582 S N 6.300 121.831 115.700 -0.282 0.000 2.371 582 S HA -0.079 4.392 4.470 0.000 0.000 0.224 582 S C 0.388 174.948 174.600 -0.067 0.000 1.029 582 S CA 0.903 59.024 58.200 -0.131 0.000 0.978 582 S CB 0.001 63.204 63.200 0.005 0.000 0.833 582 S HN 0.831 nan 8.310 nan 0.000 0.466 583 H N -2.949 115.978 119.070 -0.238 0.000 2.935 583 H HA 0.307 4.864 4.556 0.001 0.000 0.297 583 H C -1.797 173.355 175.328 -0.293 0.000 1.423 583 H CA -0.960 54.970 56.048 -0.196 0.000 1.161 583 H CB -0.297 29.473 29.762 0.013 0.000 1.841 583 H HN 0.195 nan 8.280 nan 0.000 0.506 584 F N 1.582 121.630 119.950 0.164 0.000 2.404 584 F HA 0.359 4.886 4.527 0.000 0.000 0.339 584 F C -0.122 175.861 175.800 0.305 0.000 1.105 584 F CA -0.872 57.175 58.000 0.077 0.000 1.087 584 F CB 1.207 40.239 39.000 0.054 0.000 1.143 584 F HN 0.446 nan 8.300 nan 0.000 0.491 585 Y N 0.168 120.706 120.300 0.395 0.000 2.446 585 Y HA 0.834 5.385 4.550 0.000 0.000 0.338 585 Y C -1.360 174.651 175.900 0.185 0.000 1.055 585 Y CA -1.670 56.618 58.100 0.313 0.000 1.101 585 Y CB 1.097 39.754 38.460 0.329 0.000 1.221 585 Y HN 0.259 nan 8.280 nan 0.000 0.460 586 V N 2.600 122.618 119.914 0.173 0.000 2.567 586 V HA 0.599 4.719 4.120 0.000 0.000 0.298 586 V C 0.480 176.497 176.094 -0.127 0.000 1.047 586 V CA -0.442 61.891 62.300 0.056 0.000 0.880 586 V CB 0.926 32.830 31.823 0.136 0.000 1.009 586 V HN 1.364 nan 8.190 nan 0.000 0.429 587 G N 2.960 111.705 108.800 -0.092 0.000 2.159 587 G HA2 0.204 4.165 3.960 0.000 0.000 0.256 587 G HA3 0.204 4.165 3.960 0.000 0.000 0.256 587 G C 0.661 175.400 174.900 -0.268 0.000 0.977 587 G CA 0.230 45.200 45.100 -0.217 0.000 0.652 587 G HN 2.204 nan 8.290 nan 0.000 0.531 588 G N -2.413 106.281 108.800 -0.177 0.000 2.343 588 G HA2 0.432 4.392 3.960 0.000 0.000 0.289 588 G HA3 0.432 4.392 3.960 0.000 0.000 0.289 588 G C -0.089 174.738 174.900 -0.122 0.000 1.295 588 G CA 0.121 45.102 45.100 -0.197 0.000 0.869 588 G HN 0.428 nan 8.290 nan 0.000 0.522 589 Y N 0.143 120.419 120.300 -0.039 0.000 2.497 589 Y HA 0.322 4.872 4.550 0.000 0.000 0.265 589 Y C 1.859 177.739 175.900 -0.034 0.000 1.111 589 Y CA 0.350 58.406 58.100 -0.072 0.000 1.288 589 Y CB 0.490 38.866 38.460 -0.140 0.000 1.082 589 Y HN 0.377 nan 8.280 nan 0.000 0.536 590 K N 1.507 121.963 120.400 0.094 0.000 3.077 590 K HA -0.195 4.125 4.320 0.000 0.000 0.264 590 K C -1.307 175.318 176.600 0.043 0.000 1.008 590 K CA 0.470 56.785 56.287 0.048 0.000 0.740 590 K CB -0.748 31.770 32.500 0.029 0.000 1.273 590 K HN 0.220 nan 8.250 nan 0.000 0.477 591 R N 0.030 120.571 120.500 0.068 0.000 2.500 591 R HA 0.120 4.460 4.340 0.000 0.000 0.299 591 R C 1.243 177.560 176.300 0.029 0.000 1.038 591 R CA 0.200 56.314 56.100 0.024 0.000 0.903 591 R CB 1.462 31.749 30.300 -0.021 0.000 1.177 591 R HN 0.234 nan 8.270 nan 0.000 0.455 592 S N 0.865 116.574 115.700 0.015 0.000 2.442 592 S HA -0.111 4.359 4.470 0.000 0.000 0.236 592 S C 1.663 176.267 174.600 0.006 0.000 1.007 592 S CA 1.348 59.557 58.200 0.016 0.000 0.965 592 S CB 0.028 63.234 63.200 0.010 0.000 0.773 592 S HN 0.700 nan 8.310 nan 0.000 0.504 593 G N 1.043 109.836 108.800 -0.011 0.000 2.572 593 G HA2 0.169 4.130 3.960 0.000 0.000 0.216 593 G HA3 0.169 4.130 3.960 0.000 0.000 0.216 593 G C 0.558 175.440 174.900 -0.030 0.000 1.133 593 G CA 0.051 45.136 45.100 -0.025 0.000 0.791 593 G HN 0.403 nan 8.290 nan 0.000 0.538 594 M N 0.798 120.386 119.600 -0.020 0.000 2.108 594 M HA 0.250 4.730 4.480 0.000 0.000 0.354 594 M C -1.874 174.457 176.300 0.052 0.000 1.229 594 M CA -2.597 52.699 55.300 -0.005 0.000 1.081 594 M CB 1.407 34.006 32.600 -0.002 0.000 1.606 594 M HN -0.144 nan 8.290 nan 0.000 0.467 595 P HA -0.022 nan 4.420 nan 0.000 0.233 595 P C 0.310 177.633 177.300 0.039 0.000 1.167 595 P CA 0.621 63.739 63.100 0.031 0.000 0.770 595 P CB -0.205 31.505 31.700 0.015 0.000 0.837 596 T N -1.896 112.696 114.554 0.063 0.000 2.900 596 T HA 0.182 4.533 4.350 0.000 0.000 0.307 596 T C -0.083 174.628 174.700 0.018 0.000 1.065 596 T CA -0.401 61.714 62.100 0.026 0.000 1.105 596 T CB 0.593 69.464 68.868 0.005 0.000 0.979 596 T HN -0.127 nan 8.240 nan 0.000 0.544 597 D N 0.947 121.349 120.400 0.002 0.000 2.375 597 D HA 0.265 4.905 4.640 0.000 0.000 0.259 597 D C -0.897 175.434 176.300 0.052 0.000 1.235 597 D CA -0.473 53.545 54.000 0.032 0.000 0.924 597 D CB 0.794 41.619 40.800 0.042 0.000 1.143 597 D HN 0.480 nan 8.370 nan 0.000 0.529 598 S N 3.554 119.290 115.700 0.061 0.000 2.439 598 S HA 0.384 4.855 4.470 0.000 0.000 0.282 598 S C 0.166 174.877 174.600 0.184 0.000 1.170 598 S CA -0.684 57.604 58.200 0.146 0.000 1.054 598 S CB 0.856 64.115 63.200 0.098 0.000 0.956 598 S HN 0.218 nan 8.310 nan 0.000 0.490 599 R N 3.070 123.700 120.500 0.216 0.000 2.278 599 R HA 0.467 4.807 4.340 0.000 0.000 0.322 599 R C -0.558 175.872 176.300 0.216 0.000 1.058 599 R CA -0.302 55.932 56.100 0.224 0.000 0.991 599 R CB 0.462 30.887 30.300 0.209 0.000 1.140 599 R HN 0.543 nan 8.270 nan 0.000 0.518 600 V N -1.536 118.536 119.914 0.264 0.000 3.147 600 V HA 0.563 4.683 4.120 0.000 0.000 0.299 600 V C -0.414 175.825 176.094 0.242 0.000 1.302 600 V CA -0.821 61.527 62.300 0.080 0.000 1.015 600 V CB 2.425 34.245 31.823 -0.004 0.000 1.086 600 V HN 0.395 nan 8.190 nan 0.000 0.437 601 T N 2.420 117.061 114.554 0.145 0.000 2.794 601 T HA 0.737 5.087 4.350 0.000 0.000 0.280 601 T C -0.516 174.285 174.700 0.170 0.000 0.987 601 T CA -0.345 61.876 62.100 0.201 0.000 0.993 601 T CB 1.392 70.419 68.868 0.266 0.000 0.939 601 T HN 0.858 nan 8.240 nan 0.000 0.449 602 V N 5.225 125.269 119.914 0.216 0.000 2.540 602 V HA 0.543 4.663 4.120 0.000 0.000 0.302 602 V C -0.268 176.033 176.094 0.344 0.000 1.035 602 V CA -1.042 61.445 62.300 0.312 0.000 0.873 602 V CB 1.789 33.907 31.823 0.492 0.000 0.992 602 V HN 0.813 nan 8.190 nan 0.000 0.428 603 N N 2.859 121.746 118.700 0.312 0.000 2.265 603 N HA 0.398 5.139 4.740 0.000 0.000 0.300 603 N C -0.460 175.224 175.510 0.290 0.000 1.148 603 N CA -0.787 52.451 53.050 0.313 0.000 0.772 603 N CB 1.813 40.431 38.487 0.217 0.000 1.434 603 N HN 0.807 nan 8.380 nan 0.000 0.481 604 N N -0.591 118.274 118.700 0.275 0.000 2.667 604 N HA -0.164 4.576 4.740 0.000 0.000 0.263 604 N C -0.957 174.700 175.510 0.245 0.000 1.038 604 N CA -0.030 53.203 53.050 0.305 0.000 0.749 604 N CB -0.796 37.901 38.487 0.350 0.000 0.892 604 N HN 0.212 nan 8.380 nan 0.000 0.546 605 V N 1.489 121.441 119.914 0.063 0.000 2.455 605 V HA 0.270 4.390 4.120 0.000 0.000 0.273 605 V C 0.720 176.904 176.094 0.150 0.000 1.045 605 V CA -0.050 62.243 62.300 -0.012 0.000 0.976 605 V CB 0.880 32.509 31.823 -0.324 0.000 0.993 605 V HN 0.224 nan 8.190 nan 0.000 0.475 606 L N 5.820 127.130 121.223 0.145 0.000 2.329 606 L HA 0.637 4.978 4.340 0.000 0.000 0.279 606 L C -0.665 176.240 176.870 0.059 0.000 1.014 606 L CA -0.668 54.227 54.840 0.092 0.000 0.814 606 L CB 1.882 43.950 42.059 0.014 0.000 1.257 606 L HN 0.481 nan 8.230 nan 0.000 0.424 607 L N 3.406 124.592 121.223 -0.062 0.000 2.343 607 L HA 0.532 4.873 4.340 0.000 0.000 0.278 607 L C -1.354 175.334 176.870 -0.302 0.000 0.996 607 L CA 0.002 54.723 54.840 -0.198 0.000 0.831 607 L CB 0.920 42.676 42.059 -0.505 0.000 1.232 607 L HN 0.265 nan 8.230 nan 0.000 0.413 608 Y N 2.822 123.047 120.300 -0.125 0.000 2.420 608 Y HA 0.380 4.930 4.550 0.001 0.000 0.334 608 Y C 0.945 176.759 175.900 -0.144 0.000 1.094 608 Y CA -0.716 57.283 58.100 -0.168 0.000 1.126 608 Y CB 1.281 39.662 38.460 -0.132 0.000 1.217 608 Y HN 0.704 nan 8.280 nan 0.000 0.462 609 N N 1.880 120.432 118.700 -0.247 0.000 2.346 609 N HA 0.088 4.829 4.740 0.000 0.000 0.225 609 N C -0.579 174.864 175.510 -0.112 0.000 1.144 609 N CA -0.338 52.420 53.050 -0.486 0.000 0.837 609 N CB 0.010 37.748 38.487 -1.249 0.000 1.069 609 N HN 0.776 nan 8.380 nan 0.000 0.487 610 R N -2.106 118.392 120.500 -0.003 0.000 2.752 610 R HA 0.305 4.645 4.340 0.000 0.000 0.271 610 R C -1.291 174.983 176.300 -0.043 0.000 1.026 610 R CA -0.946 55.145 56.100 -0.014 0.000 0.901 610 R CB 0.737 31.009 30.300 -0.047 0.000 1.243 610 R HN 0.062 nan 8.270 nan 0.000 0.463 611 Q N 2.292 122.050 119.800 -0.070 0.000 2.323 611 Q HA 0.262 4.603 4.340 0.000 0.000 0.257 611 Q C -0.657 175.253 176.000 -0.150 0.000 1.022 611 Q CA -0.500 55.235 55.803 -0.113 0.000 0.919 611 Q CB 0.778 29.462 28.738 -0.089 0.000 1.220 611 Q HN 0.508 nan 8.270 nan 0.000 0.427 612 L N 3.491 124.577 121.223 -0.228 0.000 2.483 612 L HA 0.055 4.395 4.340 0.000 0.000 0.275 612 L C 0.737 177.482 176.870 -0.208 0.000 1.220 612 L CA -0.423 54.249 54.840 -0.280 0.000 0.833 612 L CB -0.049 41.763 42.059 -0.412 0.000 1.102 612 L HN 0.801 nan 8.230 nan 0.000 0.490 613 N N 1.363 119.957 118.700 -0.176 0.000 2.405 613 N HA 0.248 4.988 4.740 0.000 0.000 0.269 613 N C 0.547 175.966 175.510 -0.152 0.000 1.249 613 N CA -0.052 52.920 53.050 -0.130 0.000 0.974 613 N CB 0.617 39.050 38.487 -0.091 0.000 1.204 613 N HN 0.590 nan 8.380 nan 0.000 0.565 614 A N -0.475 122.282 122.820 -0.106 0.000 1.908 614 A HA -0.225 4.095 4.320 0.000 0.000 0.218 614 A C 1.974 179.502 177.584 -0.094 0.000 1.181 614 A CA 1.882 53.858 52.037 -0.101 0.000 0.627 614 A CB -1.132 17.847 19.000 -0.035 0.000 0.818 614 A HN 0.906 nan 8.150 nan 0.000 0.445 615 E N -0.242 119.914 120.200 -0.073 0.000 2.150 615 E HA -0.188 4.162 4.350 0.000 0.000 0.193 615 E C 1.835 178.390 176.600 -0.075 0.000 0.985 615 E CA 1.175 57.541 56.400 -0.057 0.000 0.814 615 E CB -0.097 29.575 29.700 -0.046 0.000 0.752 615 E HN 0.759 nan 8.360 nan 0.000 0.466 616 E N 0.344 120.477 120.200 -0.112 0.000 2.072 616 E HA -0.146 4.204 4.350 0.000 0.000 0.191 616 E C 2.164 178.682 176.600 -0.137 0.000 0.985 616 E CA 1.036 57.354 56.400 -0.137 0.000 0.801 616 E CB -0.028 29.555 29.700 -0.194 0.000 0.750 616 E HN 0.356 nan 8.360 nan 0.000 0.452 617 I N 0.869 121.336 120.570 -0.172 0.000 2.226 617 I HA -0.273 3.898 4.170 0.000 0.000 0.245 617 I C 2.642 178.740 176.117 -0.032 0.000 1.100 617 I CA 1.023 62.228 61.300 -0.159 0.000 1.374 617 I CB -0.102 37.683 38.000 -0.358 0.000 1.057 617 I HN -0.002 nan 8.210 nan 0.000 0.413 618 R N 0.735 121.218 120.500 -0.028 0.000 2.075 618 R HA -0.129 4.212 4.340 0.000 0.000 0.232 618 R C 2.169 178.509 176.300 0.066 0.000 1.126 618 R CA 2.015 58.157 56.100 0.070 0.000 0.963 618 R CB -0.681 29.650 30.300 0.052 0.000 0.858 618 R HN 0.181 nan 8.270 nan 0.000 0.435 619 T N 1.068 115.619 114.554 -0.005 0.000 2.746 619 T HA -0.098 4.252 4.350 0.000 0.000 0.267 619 T C 1.673 176.337 174.700 -0.061 0.000 1.039 619 T CA 1.608 63.686 62.100 -0.037 0.000 1.142 619 T CB -0.182 68.660 68.868 -0.044 0.000 0.866 619 T HN 0.153 nan 8.240 nan 0.000 0.444 620 L N 0.000 121.201 121.223 -0.037 0.000 2.083 620 L HA -0.031 4.309 4.340 0.000 0.000 0.209 620 L C 2.275 178.972 176.870 -0.288 0.000 1.083 620 L CA 1.181 56.000 54.840 -0.034 0.000 0.752 620 L CB -0.556 41.584 42.059 0.134 0.000 0.899 620 L HN 0.219 nan 8.230 nan 0.000 0.433 621 F N 0.832 120.467 119.950 -0.526 0.000 2.102 621 F HA -0.207 4.320 4.527 0.000 0.000 0.298 621 F C 2.081 177.657 175.800 -0.373 0.000 1.105 621 F CA 1.556 59.093 58.000 -0.772 0.000 1.239 621 F CB -0.371 38.432 39.000 -0.329 0.000 0.991 621 F HN -0.128 nan 8.300 nan 0.000 0.474 622 L N 0.144 121.078 121.223 -0.482 0.000 2.291 622 L HA -0.098 4.243 4.340 0.000 0.000 0.214 622 L C 1.844 178.516 176.870 -0.329 0.000 1.120 622 L CA 1.216 55.756 54.840 -0.500 0.000 0.799 622 L CB -0.689 41.226 42.059 -0.240 0.000 0.925 622 L HN 0.353 nan 8.230 nan 0.000 0.446 623 S N -2.382 113.174 115.700 -0.240 0.000 2.575 623 S HA 0.093 4.563 4.470 0.000 0.000 0.237 623 S C 1.283 175.820 174.600 -0.104 0.000 0.975 623 S CA -0.595 57.518 58.200 -0.146 0.000 0.960 623 S CB 0.289 63.431 63.200 -0.096 0.000 0.822 623 S HN 0.354 nan 8.310 nan 0.000 0.472 624 Q N 1.481 121.193 119.800 -0.146 0.000 2.173 624 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 624 Q C 0.564 176.580 176.000 0.026 0.000 0.989 624 Q CA 1.689 57.474 55.803 -0.030 0.000 0.872 624 Q CB -0.317 28.410 28.738 -0.018 0.000 0.909 624 Q HN 0.584 nan 8.270 nan 0.000 0.420 625 D N -0.397 119.998 120.400 -0.008 0.000 2.339 625 D HA 0.074 4.714 4.640 0.000 0.000 0.217 625 D C 1.323 177.651 176.300 0.048 0.000 1.050 625 D CA 0.383 54.399 54.000 0.026 0.000 0.856 625 D CB 0.365 41.165 40.800 -0.001 0.000 0.922 625 D HN 0.254 nan 8.370 nan 0.000 0.518 626 L N 0.174 121.420 121.223 0.039 0.000 2.556 626 L HA 0.245 4.585 4.340 0.000 0.000 0.226 626 L C 1.994 178.922 176.870 0.097 0.000 1.089 626 L CA 0.234 55.106 54.840 0.054 0.000 0.864 626 L CB -0.022 42.034 42.059 -0.004 0.000 1.067 626 L HN -0.017 nan 8.230 nan 0.000 0.477 627 I N -2.236 118.409 120.570 0.126 0.000 3.603 627 I HA 0.292 4.462 4.170 0.000 0.000 0.297 627 I C 1.329 177.706 176.117 0.434 0.000 1.269 627 I CA -0.244 61.171 61.300 0.191 0.000 1.361 627 I CB -0.568 37.497 38.000 0.109 0.000 1.063 627 I HN -0.012 nan 8.210 nan 0.000 0.448 628 G N 1.500 110.508 108.800 0.347 0.000 2.559 628 G HA2 0.193 4.153 3.960 0.000 0.000 0.235 628 G HA3 0.193 4.153 3.960 0.000 0.000 0.235 628 G C 0.958 176.042 174.900 0.306 0.000 1.266 628 G CA 0.458 45.739 45.100 0.300 0.000 0.847 628 G HN 0.444 nan 8.290 nan 0.000 0.583 629 T N -2.071 112.523 114.554 0.067 0.000 3.081 629 T HA 0.095 4.446 4.350 0.000 0.000 0.250 629 T C 1.588 176.333 174.700 0.075 0.000 1.100 629 T CA 0.867 62.928 62.100 -0.065 0.000 1.038 629 T CB 0.115 68.629 68.868 -0.591 0.000 0.962 629 T HN 0.641 nan 8.240 nan 0.000 0.516 630 E N 1.553 121.745 120.200 -0.014 0.000 2.187 630 E HA -0.200 4.150 4.350 0.000 0.000 0.199 630 E C 1.900 178.385 176.600 -0.191 0.000 1.004 630 E CA 1.442 57.678 56.400 -0.274 0.000 0.813 630 E CB -0.269 29.163 29.700 -0.447 0.000 0.736 630 E HN 0.725 nan 8.360 nan 0.000 0.468 631 A N -0.860 121.877 122.820 -0.137 0.000 2.343 631 A HA 0.090 4.411 4.320 0.000 0.000 0.223 631 A C 0.397 177.687 177.584 -0.489 0.000 1.214 631 A CA -0.113 51.736 52.037 -0.313 0.000 0.900 631 A CB 0.015 18.782 19.000 -0.388 0.000 0.942 631 A HN 0.223 nan 8.150 nan 0.000 0.507 632 H N -1.298 117.831 119.070 0.097 0.000 2.472 632 H HA 0.528 5.085 4.556 0.001 0.000 0.287 632 H C -0.039 175.323 175.328 0.057 0.000 1.112 632 H CA -0.012 56.082 56.048 0.076 0.000 1.021 632 H CB 0.163 29.978 29.762 0.089 0.000 1.635 632 H HN 0.377 nan 8.280 nan 0.000 0.559 633 M N 0.000 119.664 119.600 0.107 0.000 2.572 633 M HA 0.000 4.480 4.480 0.000 0.000 0.227 633 M CA 0.000 55.369 55.300 0.114 0.000 0.988 633 M CB 0.000 32.696 32.600 0.160 0.000 1.302 633 M HN 0.000 nan 8.290 nan 0.000 0.411