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 3jsx_1_G DATA FIRST_RESID 2 DATA SEQUENCE GRRALIVLAH SERTSFNYAM KEAAAAALKK KGWEVVESDL YAMNFNPIIS DATA SEQUENCE RKDITGKLKD PANFQYPAES VLAYKEGHLS PDIVAEQKKL EAADLVIFQF DATA SEQUENCE PLQWFGVPAI LKGWFERVFI GEFAYTYAAM YDKGPFRSKK AVLSITTGGS DATA SEQUENCE GSMYSLQGIH GDMNVILWPI QSGILHFCGF QVLEPQLTYS IGHTPADARI DATA SEQUENCE QILEGWKKRL ENIWDETPLY FAPSSLFDLN FQAGFLMKKE VQDEEKNKKF DATA SEQUENCE GLSVGHHLGK SIPTDNQIKA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.504 174.900 -0.659 0.000 0.946 2 G CA 0.000 44.712 45.100 -0.646 0.000 0.502 3 R N -0.166 119.699 120.500 -1.058 0.000 2.574 3 R HA 0.590 4.929 4.340 -0.001 0.000 0.266 3 R C 0.423 176.513 176.300 -0.350 0.000 1.157 3 R CA -0.493 55.168 56.100 -0.731 0.000 1.187 3 R CB 0.548 30.275 30.300 -0.955 0.000 1.179 3 R HN 0.444 nan 8.270 nan 0.000 0.600 4 R N -0.528 119.935 120.500 -0.061 0.000 2.531 4 R HA 0.655 4.995 4.340 -0.001 0.000 0.260 4 R C -0.721 175.794 176.300 0.358 0.000 1.144 4 R CA -0.601 55.583 56.100 0.140 0.000 1.171 4 R CB 1.051 31.401 30.300 0.084 0.000 1.199 4 R HN 0.660 nan 8.270 nan 0.000 0.594 5 A N 0.891 123.863 122.820 0.253 0.000 2.547 5 A HA 0.402 4.722 4.320 -0.001 0.000 0.298 5 A C -1.899 175.725 177.584 0.067 0.000 1.062 5 A CA -0.661 51.484 52.037 0.180 0.000 0.748 5 A CB 1.285 20.355 19.000 0.117 0.000 1.288 5 A HN 0.477 nan 8.150 nan 0.000 0.396 6 L N 3.057 124.292 121.223 0.021 0.000 2.322 6 L HA 0.846 5.186 4.340 -0.001 0.000 0.281 6 L C -1.131 175.652 176.870 -0.145 0.000 1.014 6 L CA -0.354 54.466 54.840 -0.034 0.000 0.815 6 L CB 1.067 43.130 42.059 0.007 0.000 1.247 6 L HN 0.583 nan 8.230 nan 0.000 0.421 7 I N 5.624 126.098 120.570 -0.161 0.000 2.378 7 I HA 0.459 4.629 4.170 -0.001 0.000 0.291 7 I C -0.880 175.067 176.117 -0.283 0.000 0.992 7 I CA -0.911 60.254 61.300 -0.225 0.000 1.154 7 I CB 1.913 39.816 38.000 -0.162 0.000 1.315 7 I HN 0.283 nan 8.210 nan 0.000 0.448 8 V N 6.997 126.653 119.914 -0.429 0.000 2.448 8 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 8 V C -0.475 175.440 176.094 -0.298 0.000 1.025 8 V CA -0.651 61.358 62.300 -0.486 0.000 0.859 8 V CB 1.947 33.239 31.823 -0.884 0.000 0.988 8 V HN 0.472 nan 8.190 nan 0.000 0.431 9 L N 4.491 125.581 121.223 -0.222 0.000 2.385 9 L HA 0.940 5.280 4.340 -0.001 0.000 0.273 9 L C -0.040 176.811 176.870 -0.032 0.000 0.990 9 L CA -0.263 54.527 54.840 -0.083 0.000 0.821 9 L CB 1.866 43.881 42.059 -0.074 0.000 1.279 9 L HN 0.707 nan 8.230 nan 0.000 0.412 10 A N 4.170 127.033 122.820 0.071 0.000 2.802 10 A HA 0.631 4.951 4.320 -0.001 0.000 0.344 10 A C -1.168 176.586 177.584 0.283 0.000 1.215 10 A CA -0.262 51.854 52.037 0.131 0.000 0.821 10 A CB -0.323 18.669 19.000 -0.015 0.000 1.099 10 A HN 0.759 nan 8.150 nan 0.000 0.479 11 H N 1.312 120.510 119.070 0.214 0.000 3.154 11 H HA 0.186 4.741 4.556 -0.001 0.000 0.330 11 H C 0.842 176.039 175.328 -0.218 0.000 1.033 11 H CA 0.113 56.173 56.048 0.021 0.000 1.393 11 H CB 1.998 31.780 29.762 0.034 0.000 1.951 11 H HN 0.509 nan 8.280 nan 0.000 0.466 12 S N 2.644 118.018 115.700 -0.544 0.000 2.442 12 S HA -0.046 4.423 4.470 -0.001 0.000 0.236 12 S C 0.289 174.824 174.600 -0.109 0.000 1.007 12 S CA 0.626 58.399 58.200 -0.711 0.000 0.965 12 S CB 0.199 62.806 63.200 -0.989 0.000 0.773 12 S HN 0.470 nan 8.310 nan 0.000 0.504 13 E N 1.153 121.426 120.200 0.122 0.000 2.158 13 E HA 0.363 4.712 4.350 -0.001 0.000 0.271 13 E C 0.305 176.783 176.600 -0.203 0.000 0.911 13 E CA -0.450 55.911 56.400 -0.064 0.000 0.767 13 E CB 1.239 30.919 29.700 -0.033 0.000 1.120 13 E HN 0.360 nan 8.360 nan 0.000 0.405 14 R N 0.585 120.886 120.500 -0.332 0.000 2.237 14 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 14 R C 1.691 177.671 176.300 -0.533 0.000 1.080 14 R CA 0.930 56.539 56.100 -0.818 0.000 0.995 14 R CB -0.025 29.785 30.300 -0.817 0.000 0.875 14 R HN 0.308 nan 8.270 nan 0.000 0.462 15 T N 0.786 115.167 114.554 -0.287 0.000 3.055 15 T HA -0.021 4.328 4.350 -0.001 0.000 0.265 15 T C 0.750 175.371 174.700 -0.132 0.000 1.111 15 T CA 0.593 62.589 62.100 -0.174 0.000 1.118 15 T CB -0.022 68.779 68.868 -0.113 0.000 0.909 15 T HN 0.391 nan 8.240 nan 0.000 0.501 16 S N -0.110 115.466 115.700 -0.207 0.000 2.624 16 S HA 0.268 4.737 4.470 -0.001 0.000 0.263 16 S C 0.713 175.267 174.600 -0.077 0.000 1.287 16 S CA -0.729 57.335 58.200 -0.228 0.000 0.990 16 S CB 0.231 62.940 63.200 -0.818 0.000 0.950 16 S HN 0.240 nan 8.310 nan 0.000 0.561 17 F N 1.136 121.000 119.950 -0.143 0.000 2.456 17 F HA 0.091 4.618 4.527 -0.001 0.000 0.298 17 F C 2.055 177.795 175.800 -0.100 0.000 1.104 17 F CA 0.742 58.688 58.000 -0.090 0.000 1.435 17 F CB -0.339 38.614 39.000 -0.078 0.000 1.078 17 F HN 0.563 nan 8.300 nan 0.000 0.546 18 N N -0.290 118.378 118.700 -0.054 0.000 2.084 18 N HA -0.268 4.471 4.740 -0.001 0.000 0.190 18 N C 1.838 177.258 175.510 -0.150 0.000 1.030 18 N CA 1.635 54.628 53.050 -0.095 0.000 0.849 18 N CB -0.742 37.754 38.487 0.015 0.000 1.012 18 N HN 0.391 nan 8.380 nan 0.000 0.423 19 Y N 1.633 121.776 120.300 -0.262 0.000 2.128 19 Y HA -0.215 4.334 4.550 -0.001 0.000 0.284 19 Y C 2.393 178.168 175.900 -0.208 0.000 1.154 19 Y CA 1.948 59.928 58.100 -0.200 0.000 1.149 19 Y CB -0.334 38.012 38.460 -0.190 0.000 0.976 19 Y HN 0.086 nan 8.280 nan 0.000 0.505 20 A N -0.698 122.050 122.820 -0.121 0.000 1.969 20 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 20 A C 2.144 179.535 177.584 -0.322 0.000 1.169 20 A CA 1.766 53.669 52.037 -0.223 0.000 0.635 20 A CB -0.736 18.061 19.000 -0.339 0.000 0.810 20 A HN 0.562 nan 8.150 nan 0.000 0.445 21 M N 0.174 119.508 119.600 -0.443 0.000 2.117 21 M HA -0.107 4.373 4.480 -0.001 0.000 0.262 21 M C 2.034 178.314 176.300 -0.034 0.000 1.065 21 M CA 2.160 57.284 55.300 -0.292 0.000 1.114 21 M CB -0.384 31.985 32.600 -0.385 0.000 1.361 21 M HN 0.495 nan 8.290 nan 0.000 0.408 22 K N -0.387 119.922 120.400 -0.151 0.000 2.009 22 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 22 K C 1.719 178.219 176.600 -0.166 0.000 1.049 22 K CA 1.715 57.907 56.287 -0.159 0.000 0.929 22 K CB -0.325 31.979 32.500 -0.326 0.000 0.714 22 K HN 0.278 nan 8.250 nan 0.000 0.440 23 E N 0.208 120.268 120.200 -0.233 0.000 2.204 23 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 23 E C 1.871 178.408 176.600 -0.105 0.000 0.990 23 E CA 1.053 57.354 56.400 -0.164 0.000 0.821 23 E CB -0.090 29.538 29.700 -0.119 0.000 0.750 23 E HN 0.503 nan 8.360 nan 0.000 0.477 24 A N 1.115 123.890 122.820 -0.076 0.000 1.968 24 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 24 A C 2.333 179.821 177.584 -0.160 0.000 1.169 24 A CA 1.510 53.513 52.037 -0.057 0.000 0.638 24 A CB -0.213 18.818 19.000 0.051 0.000 0.812 24 A HN 0.257 nan 8.150 nan 0.000 0.446 25 A N -0.065 122.662 122.820 -0.156 0.000 1.855 25 A HA 0.330 4.649 4.320 -0.001 0.000 0.213 25 A C 2.501 179.934 177.584 -0.251 0.000 1.195 25 A CA 1.655 53.496 52.037 -0.327 0.000 0.610 25 A CB -1.223 17.666 19.000 -0.185 0.000 0.837 25 A HN 0.983 nan 8.150 nan 0.000 0.444 26 A N 0.358 123.077 122.820 -0.168 0.000 1.863 26 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 26 A C 2.578 180.093 177.584 -0.116 0.000 1.233 26 A CA 3.283 55.240 52.037 -0.133 0.000 0.655 26 A CB -1.529 17.403 19.000 -0.114 0.000 0.839 26 A HN 1.362 nan 8.150 nan 0.000 0.454 27 A N -0.593 122.165 122.820 -0.103 0.000 1.881 27 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 27 A C 2.606 180.135 177.584 -0.092 0.000 1.215 27 A CA 3.527 55.516 52.037 -0.080 0.000 0.648 27 A CB -1.413 17.544 19.000 -0.071 0.000 0.832 27 A HN 1.494 nan 8.150 nan 0.000 0.455 28 A N -1.281 121.453 122.820 -0.144 0.000 1.877 28 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 28 A C 2.048 179.549 177.584 -0.138 0.000 1.186 28 A CA 1.811 53.753 52.037 -0.158 0.000 0.620 28 A CB -0.509 18.339 19.000 -0.253 0.000 0.822 28 A HN 0.420 nan 8.150 nan 0.000 0.443 29 L N -0.007 121.098 121.223 -0.198 0.000 2.056 29 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 29 L C 2.272 179.187 176.870 0.074 0.000 1.078 29 L CA 1.805 56.545 54.840 -0.167 0.000 0.749 29 L CB -1.175 40.657 42.059 -0.378 0.000 0.901 29 L HN 0.407 nan 8.230 nan 0.000 0.433 30 K N 0.112 120.523 120.400 0.019 0.000 2.209 30 K HA -0.227 4.093 4.320 -0.001 0.000 0.204 30 K C 1.974 178.601 176.600 0.046 0.000 1.048 30 K CA 1.349 57.664 56.287 0.047 0.000 0.940 30 K CB 0.024 32.528 32.500 0.007 0.000 0.729 30 K HN 0.330 nan 8.250 nan 0.000 0.451 31 K N 1.304 121.722 120.400 0.029 0.000 1.991 31 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 31 K C 1.654 178.282 176.600 0.047 0.000 1.045 31 K CA 1.324 57.625 56.287 0.023 0.000 0.937 31 K CB -0.077 32.424 32.500 0.002 0.000 0.720 31 K HN -0.253 nan 8.250 nan 0.000 0.438 32 K N 0.186 120.643 120.400 0.095 0.000 2.585 32 K HA 0.027 4.346 4.320 -0.001 0.000 0.194 32 K C 0.849 177.495 176.600 0.076 0.000 1.037 32 K CA 1.019 57.378 56.287 0.119 0.000 0.964 32 K CB -0.141 32.490 32.500 0.218 0.000 0.787 32 K HN 0.718 nan 8.250 nan 0.000 0.488 33 G N 0.105 108.954 108.800 0.082 0.000 2.163 33 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.213 33 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.213 33 G C -0.369 174.503 174.900 -0.046 0.000 0.991 33 G CA -0.363 44.723 45.100 -0.022 0.000 0.653 33 G HN 0.151 nan 8.290 nan 0.000 0.518 34 W N 1.099 122.352 121.300 -0.079 0.000 2.150 34 W HA 0.555 5.215 4.660 -0.001 0.000 0.341 34 W C 0.843 177.323 176.519 -0.065 0.000 1.276 34 W CA -0.168 57.128 57.345 -0.082 0.000 1.238 34 W CB 0.539 29.948 29.460 -0.084 0.000 1.128 34 W HN 0.179 nan 8.180 nan 0.000 0.581 35 E N 1.474 121.774 120.200 0.167 0.000 2.200 35 E HA 0.361 4.711 4.350 -0.001 0.000 0.283 35 E C -1.409 175.265 176.600 0.123 0.000 1.015 35 E CA -0.341 56.120 56.400 0.101 0.000 0.819 35 E CB 0.920 30.651 29.700 0.052 0.000 1.081 35 E HN 0.217 nan 8.360 nan 0.000 0.397 36 V N 5.560 125.516 119.914 0.071 0.000 2.409 36 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 36 V C -0.143 175.960 176.094 0.015 0.000 1.020 36 V CA -0.696 61.624 62.300 0.033 0.000 0.848 36 V CB 1.546 33.364 31.823 -0.009 0.000 0.990 36 V HN 0.487 nan 8.190 nan 0.000 0.430 37 V N 3.760 123.682 119.914 0.013 0.000 2.919 37 V HA 0.655 4.774 4.120 -0.001 0.000 0.316 37 V C -0.389 175.696 176.094 -0.015 0.000 1.077 37 V CA -0.843 61.465 62.300 0.013 0.000 0.977 37 V CB 2.246 34.094 31.823 0.041 0.000 1.039 37 V HN 0.896 nan 8.190 nan 0.000 0.441 38 E N 0.519 120.712 120.200 -0.011 0.000 2.314 38 E HA 0.573 4.923 4.350 -0.001 0.000 0.272 38 E C -1.379 175.205 176.600 -0.026 0.000 0.884 38 E CA -0.573 55.801 56.400 -0.044 0.000 0.753 38 E CB 2.277 31.943 29.700 -0.056 0.000 1.213 38 E HN 0.628 nan 8.360 nan 0.000 0.432 39 S N 1.914 117.566 115.700 -0.080 0.000 2.150 39 S HA 0.092 4.562 4.470 -0.001 0.000 0.171 39 S C -0.735 173.789 174.600 -0.126 0.000 1.620 39 S CA -0.687 57.468 58.200 -0.076 0.000 1.190 39 S CB 0.211 63.343 63.200 -0.114 0.000 1.102 39 S HN 0.447 nan 8.310 nan 0.000 0.464 40 D N 3.126 123.502 120.400 -0.041 0.000 2.455 40 D HA 0.111 4.751 4.640 -0.001 0.000 0.234 40 D C 1.233 177.554 176.300 0.034 0.000 1.224 40 D CA -0.170 53.832 54.000 0.004 0.000 0.999 40 D CB 0.153 40.990 40.800 0.062 0.000 1.072 40 D HN 0.420 nan 8.370 nan 0.000 0.514 41 L N 2.669 123.864 121.223 -0.047 0.000 2.129 41 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 41 L C 1.702 178.578 176.870 0.010 0.000 1.087 41 L CA 1.060 55.847 54.840 -0.089 0.000 0.757 41 L CB -0.497 41.379 42.059 -0.304 0.000 0.896 41 L HN 0.428 nan 8.230 nan 0.000 0.434 42 Y N -0.004 120.320 120.300 0.040 0.000 2.206 42 Y HA -0.098 4.451 4.550 -0.001 0.000 0.292 42 Y C 2.709 178.657 175.900 0.081 0.000 1.123 42 Y CA 1.142 59.284 58.100 0.070 0.000 1.142 42 Y CB -0.425 38.079 38.460 0.073 0.000 1.006 42 Y HN 0.074 nan 8.280 nan 0.000 0.518 43 A N -0.043 122.920 122.820 0.238 0.000 1.978 43 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 43 A C 2.058 179.722 177.584 0.133 0.000 1.170 43 A CA 2.034 54.169 52.037 0.164 0.000 0.636 43 A CB -0.793 18.292 19.000 0.143 0.000 0.810 43 A HN 0.514 nan 8.150 nan 0.000 0.448 44 M N -1.853 117.830 119.600 0.138 0.000 2.558 44 M HA 0.054 4.534 4.480 -0.001 0.000 0.255 44 M C 0.887 177.265 176.300 0.129 0.000 1.113 44 M CA 0.624 56.008 55.300 0.140 0.000 1.097 44 M CB -0.083 32.633 32.600 0.193 0.000 1.426 44 M HN 0.436 nan 8.290 nan 0.000 0.488 45 N N 0.878 119.648 118.700 0.117 0.000 2.741 45 N HA -0.227 4.513 4.740 -0.001 0.000 0.250 45 N C -0.524 175.039 175.510 0.089 0.000 1.115 45 N CA 0.214 53.312 53.050 0.080 0.000 0.724 45 N CB -1.617 36.906 38.487 0.060 0.000 1.090 45 N HN 0.419 nan 8.380 nan 0.000 0.558 46 F N 1.088 121.021 119.950 -0.028 0.000 2.623 46 F HA 0.011 4.537 4.527 -0.001 0.000 0.386 46 F C 1.037 176.820 175.800 -0.028 0.000 1.068 46 F CA 0.077 58.073 58.000 -0.007 0.000 1.265 46 F CB 0.255 39.265 39.000 0.016 0.000 1.026 46 F HN 0.207 nan 8.300 nan 0.000 0.568 47 N N 7.393 125.877 118.700 -0.361 0.000 2.411 47 N HA 0.254 4.993 4.740 -0.001 0.000 0.259 47 N C -2.164 173.314 175.510 -0.053 0.000 1.103 47 N CA -2.046 50.885 53.050 -0.200 0.000 0.954 47 N CB 1.152 39.492 38.487 -0.245 0.000 1.085 47 N HN 0.226 nan 8.380 nan 0.000 0.485 48 P HA 0.165 nan 4.420 nan 0.000 0.251 48 P C -0.318 177.051 177.300 0.115 0.000 1.223 48 P CA 0.568 63.814 63.100 0.243 0.000 0.796 48 P CB 0.323 32.101 31.700 0.130 0.000 1.068 49 I N 2.090 122.682 120.570 0.037 0.000 2.307 49 I HA 0.205 4.374 4.170 -0.001 0.000 0.289 49 I C 0.875 176.983 176.117 -0.016 0.000 1.021 49 I CA -1.348 59.954 61.300 0.002 0.000 1.224 49 I CB 0.800 38.797 38.000 -0.006 0.000 1.376 49 I HN -0.155 nan 8.210 nan 0.000 0.470 50 I N 4.511 125.041 120.570 -0.066 0.000 2.752 50 I HA 0.351 4.521 4.170 -0.001 0.000 0.287 50 I C 0.498 176.611 176.117 -0.007 0.000 1.188 50 I CA 0.501 61.723 61.300 -0.131 0.000 1.427 50 I CB 0.510 38.130 38.000 -0.632 0.000 1.365 50 I HN 0.736 nan 8.210 nan 0.000 0.585 51 S N 3.473 119.288 115.700 0.192 0.000 2.694 51 S HA 0.432 4.901 4.470 -0.001 0.000 0.273 51 S C 0.435 175.130 174.600 0.158 0.000 1.180 51 S CA -1.101 57.202 58.200 0.171 0.000 0.864 51 S CB 1.390 64.605 63.200 0.026 0.000 1.198 51 S HN 0.749 nan 8.310 nan 0.000 0.499 52 R N 0.697 121.062 120.500 -0.226 0.000 2.120 52 R HA 0.083 4.422 4.340 -0.001 0.000 0.234 52 R C 1.409 177.633 176.300 -0.127 0.000 1.123 52 R CA 1.009 56.861 56.100 -0.414 0.000 0.975 52 R CB -0.382 29.565 30.300 -0.589 0.000 0.866 52 R HN 0.408 nan 8.270 nan 0.000 0.446 53 K N 1.019 121.376 120.400 -0.072 0.000 2.360 53 K HA -0.136 4.184 4.320 -0.001 0.000 0.201 53 K C 0.932 177.535 176.600 0.005 0.000 1.046 53 K CA 1.146 57.413 56.287 -0.033 0.000 0.940 53 K CB -0.154 32.326 32.500 -0.033 0.000 0.748 53 K HN 0.211 nan 8.250 nan 0.000 0.465 54 D N 0.127 120.564 120.400 0.061 0.000 2.312 54 D HA -0.030 4.609 4.640 -0.001 0.000 0.211 54 D C 0.009 176.343 176.300 0.058 0.000 0.964 54 D CA 0.540 54.596 54.000 0.093 0.000 0.877 54 D CB 0.081 41.031 40.800 0.250 0.000 0.924 54 D HN 0.083 nan 8.370 nan 0.000 0.515 55 I N 0.684 121.281 120.570 0.046 0.000 2.328 55 I HA 0.048 4.218 4.170 -0.001 0.000 0.287 55 I C 1.760 177.914 176.117 0.061 0.000 1.012 55 I CA -0.224 61.108 61.300 0.052 0.000 1.195 55 I CB 1.636 39.668 38.000 0.054 0.000 1.350 55 I HN -0.164 nan 8.210 nan 0.000 0.464 56 T N 2.209 116.820 114.554 0.095 0.000 2.746 56 T HA -0.011 4.339 4.350 -0.001 0.000 0.267 56 T C 1.115 175.910 174.700 0.157 0.000 1.039 56 T CA 0.965 63.118 62.100 0.089 0.000 1.142 56 T CB -0.443 68.437 68.868 0.021 0.000 0.866 56 T HN 0.580 nan 8.240 nan 0.000 0.444 57 G N 1.168 110.166 108.800 0.330 0.000 2.630 57 G HA2 0.496 4.455 3.960 -0.001 0.000 0.223 57 G HA3 0.496 4.455 3.960 -0.001 0.000 0.223 57 G C -0.641 174.283 174.900 0.040 0.000 1.434 57 G CA -0.863 44.376 45.100 0.232 0.000 1.057 57 G HN 0.215 nan 8.290 nan 0.000 0.570 58 K N 0.329 120.714 120.400 -0.024 0.000 2.379 58 K HA 0.198 4.518 4.320 -0.001 0.000 0.284 58 K C -0.343 176.240 176.600 -0.028 0.000 1.044 58 K CA -0.411 55.861 56.287 -0.026 0.000 0.974 58 K CB 1.096 33.577 32.500 -0.031 0.000 0.962 58 K HN 0.029 nan 8.250 nan 0.000 0.474 59 L N 3.526 124.751 121.223 0.004 0.000 2.418 59 L HA 0.043 4.383 4.340 -0.001 0.000 0.274 59 L C 1.767 178.660 176.870 0.038 0.000 1.135 59 L CA 0.599 55.468 54.840 0.047 0.000 0.870 59 L CB 0.284 42.392 42.059 0.082 0.000 1.154 59 L HN 0.576 nan 8.230 nan 0.000 0.462 60 K N 1.386 121.804 120.400 0.030 0.000 2.360 60 K HA -0.150 4.170 4.320 -0.001 0.000 0.201 60 K C -0.017 176.602 176.600 0.031 0.000 1.046 60 K CA 1.359 57.654 56.287 0.013 0.000 0.940 60 K CB 0.217 32.715 32.500 -0.004 0.000 0.748 60 K HN 0.630 nan 8.250 nan 0.000 0.465 61 D N -1.543 118.898 120.400 0.069 0.000 2.826 61 D HA 0.133 4.773 4.640 -0.001 0.000 0.239 61 D C -2.422 173.948 176.300 0.117 0.000 1.329 61 D CA -1.435 52.608 54.000 0.071 0.000 0.854 61 D CB 1.179 42.009 40.800 0.050 0.000 1.494 61 D HN -0.157 nan 8.370 nan 0.000 0.540 62 P HA -0.001 nan 4.420 nan 0.000 0.220 62 P C 1.146 178.496 177.300 0.084 0.000 1.148 62 P CA 0.856 64.008 63.100 0.087 0.000 0.803 62 P CB 0.336 32.056 31.700 0.035 0.000 0.782 63 A N -1.247 121.613 122.820 0.066 0.000 2.167 63 A HA -0.030 4.290 4.320 -0.001 0.000 0.214 63 A C 1.142 178.769 177.584 0.071 0.000 1.151 63 A CA 0.914 52.984 52.037 0.055 0.000 0.735 63 A CB -0.910 18.112 19.000 0.037 0.000 0.802 63 A HN 0.208 nan 8.150 nan 0.000 0.467 64 N N -1.134 117.622 118.700 0.094 0.000 2.722 64 N HA 0.237 4.976 4.740 -0.001 0.000 0.242 64 N C -1.227 174.359 175.510 0.127 0.000 1.398 64 N CA -0.502 52.603 53.050 0.091 0.000 0.755 64 N CB 0.068 38.584 38.487 0.049 0.000 1.268 64 N HN 0.106 nan 8.380 nan 0.000 0.522 65 F N 1.975 121.942 119.950 0.028 0.000 2.443 65 F HA 0.451 4.978 4.527 -0.001 0.000 0.353 65 F C -0.382 175.452 175.800 0.056 0.000 1.101 65 F CA 0.223 58.245 58.000 0.037 0.000 1.226 65 F CB 0.758 39.785 39.000 0.044 0.000 1.140 65 F HN 0.282 nan 8.300 nan 0.000 0.557 66 Q N 7.134 126.404 119.800 -0.883 0.000 2.294 66 Q HA 0.029 4.368 4.340 -0.001 0.000 0.264 66 Q C -0.180 175.331 176.000 -0.816 0.000 0.992 66 Q CA -0.488 54.941 55.803 -0.623 0.000 0.747 66 Q CB 1.442 30.029 28.738 -0.252 0.000 1.262 66 Q HN 0.980 nan 8.270 nan 0.000 0.452 67 Y N 5.229 125.065 120.300 -0.773 0.000 2.181 67 Y HA -0.146 4.403 4.550 -0.001 0.000 0.288 67 Y C -0.897 174.913 175.900 -0.151 0.000 1.146 67 Y CA 2.248 60.105 58.100 -0.404 0.000 1.164 67 Y CB -0.541 37.891 38.460 -0.045 0.000 0.982 67 Y HN 0.491 nan 8.280 nan 0.000 0.515 68 P HA -0.237 nan 4.420 nan 0.000 0.211 68 P C 1.491 178.769 177.300 -0.036 0.000 1.179 68 P CA 2.683 65.840 63.100 0.096 0.000 0.910 68 P CB -0.373 31.418 31.700 0.151 0.000 0.785 69 A N -0.381 122.407 122.820 -0.054 0.000 1.883 69 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 69 A C 2.335 179.856 177.584 -0.106 0.000 1.186 69 A CA 2.119 54.123 52.037 -0.055 0.000 0.624 69 A CB -1.570 17.404 19.000 -0.043 0.000 0.822 69 A HN 0.121 nan 8.150 nan 0.000 0.444 70 E N 0.386 120.473 120.200 -0.189 0.000 2.130 70 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 70 E C 2.291 178.794 176.600 -0.162 0.000 0.998 70 E CA 1.796 58.103 56.400 -0.155 0.000 0.806 70 E CB -0.208 29.381 29.700 -0.186 0.000 0.738 70 E HN 0.759 nan 8.360 nan 0.000 0.459 71 S N -1.444 114.070 115.700 -0.309 0.000 2.406 71 S HA -0.031 4.438 4.470 -0.001 0.000 0.224 71 S C 2.052 176.594 174.600 -0.098 0.000 1.030 71 S CA 0.760 58.771 58.200 -0.315 0.000 0.958 71 S CB -0.201 62.604 63.200 -0.659 0.000 0.811 71 S HN 0.105 nan 8.310 nan 0.000 0.489 72 V N 1.743 121.618 119.914 -0.065 0.000 2.667 72 V HA 0.001 4.121 4.120 -0.001 0.000 0.252 72 V C 2.402 178.529 176.094 0.054 0.000 1.065 72 V CA 1.411 63.723 62.300 0.019 0.000 1.083 72 V CB -0.754 31.060 31.823 -0.015 0.000 0.692 72 V HN 0.470 nan 8.190 nan 0.000 0.468 73 L N 1.027 122.248 121.223 -0.002 0.000 2.072 73 L HA 0.040 4.380 4.340 -0.001 0.000 0.205 73 L C 2.430 179.293 176.870 -0.011 0.000 1.079 73 L CA 2.215 57.046 54.840 -0.015 0.000 0.752 73 L CB -0.786 41.251 42.059 -0.037 0.000 0.906 73 L HN 0.188 nan 8.230 nan 0.000 0.436 74 A N -1.308 121.514 122.820 0.002 0.000 1.969 74 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 74 A C 2.259 179.897 177.584 0.090 0.000 1.169 74 A CA 1.614 53.676 52.037 0.043 0.000 0.635 74 A CB -1.126 17.899 19.000 0.042 0.000 0.810 74 A HN 0.657 nan 8.150 nan 0.000 0.445 75 Y N 0.898 121.176 120.300 -0.036 0.000 2.181 75 Y HA -0.160 4.390 4.550 -0.001 0.000 0.288 75 Y C 2.092 177.979 175.900 -0.020 0.000 1.146 75 Y CA 2.128 60.204 58.100 -0.041 0.000 1.164 75 Y CB -0.282 38.145 38.460 -0.055 0.000 0.982 75 Y HN 0.283 nan 8.280 nan 0.000 0.515 76 K N 0.128 120.406 120.400 -0.203 0.000 2.007 76 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 76 K C 1.742 178.249 176.600 -0.154 0.000 1.047 76 K CA 1.564 57.687 56.287 -0.274 0.000 0.937 76 K CB -0.232 32.193 32.500 -0.125 0.000 0.718 76 K HN 0.336 nan 8.250 nan 0.000 0.438 77 E N 0.457 120.623 120.200 -0.057 0.000 2.520 77 E HA -0.033 4.316 4.350 -0.001 0.000 0.201 77 E C 0.298 176.984 176.600 0.143 0.000 1.122 77 E CA 0.091 56.503 56.400 0.020 0.000 0.896 77 E CB -0.176 29.505 29.700 -0.032 0.000 0.891 77 E HN 0.486 nan 8.360 nan 0.000 0.533 78 G N 1.754 110.565 108.800 0.018 0.000 2.390 78 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.299 78 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.299 78 G C 0.210 175.125 174.900 0.025 0.000 1.002 78 G CA 0.407 45.504 45.100 -0.005 0.000 0.979 78 G HN 0.572 nan 8.290 nan 0.000 0.513 79 H N -1.182 117.868 119.070 -0.034 0.000 2.528 79 H HA 0.233 4.789 4.556 -0.001 0.000 0.282 79 H C 1.375 176.697 175.328 -0.011 0.000 1.097 79 H CA -0.473 55.562 56.048 -0.020 0.000 1.121 79 H CB 0.496 30.247 29.762 -0.019 0.000 1.590 79 H HN 0.331 nan 8.280 nan 0.000 0.553 80 L N 1.429 122.697 121.223 0.075 0.000 2.456 80 L HA -0.004 4.336 4.340 -0.001 0.000 0.272 80 L C 1.120 177.996 176.870 0.010 0.000 1.189 80 L CA 0.089 54.956 54.840 0.045 0.000 0.846 80 L CB 0.789 42.874 42.059 0.044 0.000 1.111 80 L HN 0.097 nan 8.230 nan 0.000 0.475 81 S N 3.042 118.745 115.700 0.005 0.000 2.558 81 S HA 0.021 4.491 4.470 -0.001 0.000 0.291 81 S C -1.454 173.130 174.600 -0.027 0.000 1.306 81 S CA -0.963 57.227 58.200 -0.018 0.000 1.056 81 S CB 0.762 63.947 63.200 -0.026 0.000 0.836 81 S HN 0.404 nan 8.310 nan 0.000 0.504 82 P HA -0.065 nan 4.420 nan 0.000 0.219 82 P C 0.929 178.222 177.300 -0.012 0.000 1.150 82 P CA 0.964 64.050 63.100 -0.022 0.000 0.814 82 P CB -0.083 31.604 31.700 -0.023 0.000 0.787 83 D N 0.454 120.836 120.400 -0.029 0.000 2.104 83 D HA -0.197 4.443 4.640 -0.001 0.000 0.194 83 D C 1.913 178.221 176.300 0.013 0.000 0.994 83 D CA 1.341 55.330 54.000 -0.018 0.000 0.830 83 D CB -1.456 39.277 40.800 -0.111 0.000 0.959 83 D HN 0.190 nan 8.370 nan 0.000 0.452 84 I N 0.442 120.995 120.570 -0.029 0.000 2.208 84 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 84 I C 2.534 178.632 176.117 -0.030 0.000 1.097 84 I CA 0.785 62.074 61.300 -0.018 0.000 1.363 84 I CB -0.247 37.738 38.000 -0.025 0.000 1.051 84 I HN -0.046 nan 8.210 nan 0.000 0.413 85 V N 1.280 121.180 119.914 -0.023 0.000 2.233 85 V HA -0.346 3.774 4.120 -0.001 0.000 0.247 85 V C 2.816 178.913 176.094 0.005 0.000 1.050 85 V CA 2.145 64.431 62.300 -0.023 0.000 1.010 85 V CB -1.326 30.490 31.823 -0.011 0.000 0.637 85 V HN 0.515 nan 8.190 nan 0.000 0.444 86 A N -0.071 122.770 122.820 0.035 0.000 1.903 86 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 86 A C 2.177 179.827 177.584 0.110 0.000 1.191 86 A CA 2.098 54.177 52.037 0.070 0.000 0.638 86 A CB -0.572 18.476 19.000 0.079 0.000 0.823 86 A HN 0.578 nan 8.150 nan 0.000 0.451 87 E N -0.184 120.100 120.200 0.140 0.000 2.110 87 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 87 E C 2.127 178.823 176.600 0.161 0.000 0.988 87 E CA 1.431 57.959 56.400 0.213 0.000 0.804 87 E CB -0.517 29.337 29.700 0.256 0.000 0.745 87 E HN 0.811 nan 8.360 nan 0.000 0.458 88 Q N 0.536 120.349 119.800 0.022 0.000 2.124 88 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 88 Q C 2.102 178.184 176.000 0.136 0.000 0.977 88 Q CA 1.198 56.961 55.803 -0.067 0.000 0.850 88 Q CB -0.006 28.414 28.738 -0.529 0.000 0.901 88 Q HN 0.233 nan 8.270 nan 0.000 0.429 89 K N 0.640 121.105 120.400 0.109 0.000 2.025 89 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 89 K C 1.988 178.687 176.600 0.166 0.000 1.049 89 K CA 1.023 57.394 56.287 0.140 0.000 0.933 89 K CB -0.077 32.480 32.500 0.096 0.000 0.714 89 K HN 0.059 nan 8.250 nan 0.000 0.438 90 K N 0.649 121.149 120.400 0.167 0.000 2.074 90 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 90 K C 2.061 178.779 176.600 0.197 0.000 1.048 90 K CA 1.148 57.536 56.287 0.169 0.000 0.926 90 K CB -0.158 32.456 32.500 0.190 0.000 0.713 90 K HN -0.006 nan 8.250 nan 0.000 0.444 91 L N 1.582 122.963 121.223 0.264 0.000 2.072 91 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 91 L C 1.938 178.929 176.870 0.201 0.000 1.079 91 L CA 1.672 56.672 54.840 0.267 0.000 0.752 91 L CB -0.500 41.812 42.059 0.422 0.000 0.906 91 L HN 0.141 nan 8.230 nan 0.000 0.436 92 E N -0.870 119.512 120.200 0.303 0.000 2.038 92 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 92 E C 2.197 178.897 176.600 0.167 0.000 1.000 92 E CA 1.480 58.039 56.400 0.265 0.000 0.803 92 E CB -0.219 29.660 29.700 0.297 0.000 0.750 92 E HN 0.554 nan 8.360 nan 0.000 0.448 93 A N 1.581 124.490 122.820 0.149 0.000 1.859 93 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 93 A C 1.478 179.132 177.584 0.117 0.000 1.198 93 A CA 1.269 53.375 52.037 0.115 0.000 0.629 93 A CB -1.067 17.994 19.000 0.102 0.000 0.830 93 A HN 0.347 nan 8.150 nan 0.000 0.446 94 A N -0.514 122.385 122.820 0.132 0.000 2.586 94 A HA 0.237 4.556 4.320 -0.001 0.000 0.231 94 A C 0.376 178.078 177.584 0.196 0.000 1.055 94 A CA 0.828 52.958 52.037 0.155 0.000 0.756 94 A CB -0.034 19.055 19.000 0.150 0.000 0.988 94 A HN 0.449 nan 8.150 nan 0.000 0.509 95 D N -0.968 119.591 120.400 0.266 0.000 2.423 95 D HA 0.282 4.921 4.640 -0.001 0.000 0.208 95 D C -0.399 176.279 176.300 0.630 0.000 1.068 95 D CA 0.407 54.645 54.000 0.397 0.000 0.860 95 D CB 0.481 41.425 40.800 0.240 0.000 0.992 95 D HN 0.322 nan 8.370 nan 0.000 0.504 96 L N 0.572 122.084 121.223 0.481 0.000 2.505 96 L HA 0.495 4.834 4.340 -0.001 0.000 0.266 96 L C -1.829 175.120 176.870 0.133 0.000 0.954 96 L CA -0.883 54.182 54.840 0.375 0.000 0.852 96 L CB 1.994 44.298 42.059 0.408 0.000 1.282 96 L HN -0.287 nan 8.230 nan 0.000 0.403 97 V N 6.190 126.121 119.914 0.028 0.000 2.495 97 V HA 0.558 4.677 4.120 -0.001 0.000 0.298 97 V C -0.079 175.852 176.094 -0.273 0.000 1.031 97 V CA -0.395 61.803 62.300 -0.170 0.000 0.871 97 V CB 1.815 33.499 31.823 -0.232 0.000 0.988 97 V HN 0.667 nan 8.190 nan 0.000 0.432 98 I N 4.707 125.074 120.570 -0.338 0.000 2.362 98 I HA 0.442 4.611 4.170 -0.001 0.000 0.289 98 I C -1.095 174.797 176.117 -0.375 0.000 0.994 98 I CA -0.222 60.949 61.300 -0.215 0.000 1.158 98 I CB 1.431 39.391 38.000 -0.068 0.000 1.315 98 I HN 0.443 nan 8.210 nan 0.000 0.451 99 F N 4.991 124.930 119.950 -0.018 0.000 2.334 99 F HA 0.369 4.895 4.527 -0.001 0.000 0.367 99 F C 0.307 176.137 175.800 0.050 0.000 1.115 99 F CA -0.610 57.392 58.000 0.002 0.000 1.116 99 F CB 1.200 40.257 39.000 0.096 0.000 1.230 99 F HN 0.372 nan 8.300 nan 0.000 0.484 100 Q N 5.773 125.655 119.800 0.136 0.000 2.325 100 Q HA 0.668 5.007 4.340 -0.001 0.000 0.262 100 Q C -1.414 174.675 176.000 0.148 0.000 0.968 100 Q CA -0.485 55.324 55.803 0.009 0.000 0.877 100 Q CB 0.976 29.677 28.738 -0.062 0.000 1.253 100 Q HN 0.508 nan 8.270 nan 0.000 0.448 101 F N 1.070 120.994 119.950 -0.042 0.000 2.741 101 F HA 0.776 5.303 4.527 -0.001 0.000 0.311 101 F C -3.008 172.782 175.800 -0.018 0.000 1.149 101 F CA -2.533 55.460 58.000 -0.011 0.000 0.930 101 F CB 0.811 39.794 39.000 -0.028 0.000 1.312 101 F HN 0.316 nan 8.300 nan 0.000 0.450 102 P HA 0.263 nan 4.420 nan 0.000 0.287 102 P C -0.651 176.759 177.300 0.182 0.000 1.281 102 P CA -0.148 63.000 63.100 0.081 0.000 0.781 102 P CB 1.252 32.993 31.700 0.069 0.000 0.903 103 L N 4.260 125.497 121.223 0.022 0.000 2.559 103 L HA 0.016 4.356 4.340 -0.001 0.000 0.274 103 L C 0.042 176.908 176.870 -0.007 0.000 1.205 103 L CA 1.179 56.061 54.840 0.070 0.000 0.907 103 L CB -0.620 41.375 42.059 -0.107 0.000 1.153 103 L HN 0.373 nan 8.230 nan 0.000 0.490 104 Q N 4.522 124.350 119.800 0.047 0.000 2.321 104 Q HA 0.212 4.552 4.340 -0.001 0.000 0.270 104 Q C -1.128 174.938 176.000 0.110 0.000 1.032 104 Q CA -0.687 55.117 55.803 0.002 0.000 0.784 104 Q CB 1.092 29.882 28.738 0.086 0.000 1.264 104 Q HN 0.660 nan 8.270 nan 0.000 0.448 105 W N 3.217 124.471 121.300 -0.077 0.000 6.905 105 W HA -0.272 4.387 4.660 -0.001 0.000 0.419 105 W C -0.638 175.984 176.519 0.171 0.000 1.653 105 W CA 0.281 57.646 57.345 0.033 0.000 1.131 105 W CB -1.803 27.711 29.460 0.090 0.000 2.876 105 W HN 0.833 nan 8.180 nan 0.000 1.563 106 F N -1.096 118.933 119.950 0.132 0.000 3.090 106 F HA -0.206 4.320 4.527 -0.001 0.000 0.282 106 F C 1.292 177.165 175.800 0.123 0.000 0.923 106 F CA 1.369 59.437 58.000 0.113 0.000 0.977 106 F CB -1.517 37.556 39.000 0.121 0.000 0.954 106 F HN 0.420 nan 8.300 nan 0.000 0.695 107 G N -1.629 107.296 108.800 0.208 0.000 2.510 107 G HA2 0.500 4.459 3.960 -0.001 0.000 0.277 107 G HA3 0.500 4.459 3.960 -0.001 0.000 0.277 107 G C -1.088 173.864 174.900 0.088 0.000 1.223 107 G CA -0.248 44.950 45.100 0.162 0.000 0.887 107 G HN 0.068 nan 8.290 nan 0.000 0.485 108 V N 2.699 122.547 119.914 -0.110 0.000 2.637 108 V HA 0.343 4.462 4.120 -0.001 0.000 0.296 108 V C -1.728 174.235 176.094 -0.219 0.000 1.046 108 V CA -0.612 61.414 62.300 -0.457 0.000 1.066 108 V CB 1.198 32.788 31.823 -0.390 0.000 0.968 108 V HN 0.505 nan 8.190 nan 0.000 0.483 109 P HA 0.201 nan 4.420 nan 0.000 0.275 109 P C 0.555 177.805 177.300 -0.083 0.000 1.227 109 P CA -0.081 62.977 63.100 -0.070 0.000 0.781 109 P CB 0.814 32.499 31.700 -0.026 0.000 0.906 110 A N 3.864 126.671 122.820 -0.022 0.000 1.929 110 A HA -0.276 4.044 4.320 -0.001 0.000 0.221 110 A C 2.012 179.563 177.584 -0.056 0.000 1.211 110 A CA 2.118 54.140 52.037 -0.025 0.000 0.657 110 A CB -1.734 17.266 19.000 -0.000 0.000 0.827 110 A HN 0.683 nan 8.150 nan 0.000 0.462 111 I N -1.243 119.272 120.570 -0.092 0.000 2.286 111 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 111 I C 2.195 178.183 176.117 -0.215 0.000 1.115 111 I CA 1.688 62.903 61.300 -0.143 0.000 1.392 111 I CB -0.012 37.819 38.000 -0.281 0.000 1.065 111 I HN 0.423 nan 8.210 nan 0.000 0.418 112 L N 0.784 121.838 121.223 -0.283 0.000 2.313 112 L HA -0.110 4.229 4.340 -0.001 0.000 0.214 112 L C 2.110 178.746 176.870 -0.389 0.000 1.119 112 L CA 1.634 56.198 54.840 -0.460 0.000 0.809 112 L CB -0.690 41.032 42.059 -0.561 0.000 0.933 112 L HN 0.058 nan 8.230 nan 0.000 0.449 113 K N -0.123 120.181 120.400 -0.161 0.000 2.076 113 K HA 0.086 4.406 4.320 -0.001 0.000 0.204 113 K C 2.030 178.675 176.600 0.075 0.000 1.051 113 K CA 1.405 57.709 56.287 0.028 0.000 0.949 113 K CB -0.909 31.597 32.500 0.010 0.000 0.726 113 K HN 0.296 nan 8.250 nan 0.000 0.443 114 G N -0.189 108.643 108.800 0.054 0.000 2.422 114 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 114 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 114 G C 1.470 176.515 174.900 0.242 0.000 1.146 114 G CA 0.802 45.984 45.100 0.138 0.000 0.769 114 G HN 0.553 nan 8.290 nan 0.000 0.547 115 W N 0.754 121.967 121.300 -0.146 0.000 2.355 115 W HA -0.019 4.640 4.660 -0.001 0.000 0.309 115 W C 2.117 178.553 176.519 -0.137 0.000 1.206 115 W CA 1.211 58.381 57.345 -0.291 0.000 1.284 115 W CB -0.304 28.640 29.460 -0.861 0.000 1.145 115 W HN 0.109 nan 8.180 nan 0.000 0.502 116 F N 1.333 121.332 119.950 0.082 0.000 2.126 116 F HA -0.210 4.317 4.527 -0.001 0.000 0.299 116 F C 2.365 178.065 175.800 -0.167 0.000 1.096 116 F CA 2.140 59.951 58.000 -0.315 0.000 1.255 116 F CB -1.236 37.593 39.000 -0.286 0.000 0.997 116 F HN 0.040 nan 8.300 nan 0.000 0.479 117 E N -0.498 119.794 120.200 0.153 0.000 2.046 117 E HA -0.136 4.214 4.350 -0.001 0.000 0.190 117 E C 2.266 178.932 176.600 0.110 0.000 0.982 117 E CA 0.812 57.271 56.400 0.098 0.000 0.800 117 E CB -0.134 29.583 29.700 0.029 0.000 0.756 117 E HN 0.350 nan 8.360 nan 0.000 0.449 118 R N 0.042 120.613 120.500 0.118 0.000 2.236 118 R HA 0.016 4.355 4.340 -0.001 0.000 0.208 118 R C 1.816 178.191 176.300 0.124 0.000 1.036 118 R CA 0.382 56.574 56.100 0.154 0.000 1.001 118 R CB 0.433 30.820 30.300 0.145 0.000 0.896 118 R HN 0.052 nan 8.270 nan 0.000 0.464 119 V N -0.737 119.197 119.914 0.034 0.000 3.013 119 V HA 0.054 4.173 4.120 -0.001 0.000 0.238 119 V C 0.336 176.597 176.094 0.279 0.000 1.161 119 V CA 0.311 62.586 62.300 -0.042 0.000 1.170 119 V CB 0.053 31.563 31.823 -0.522 0.000 0.917 119 V HN 0.034 nan 8.190 nan 0.000 0.478 120 F N 2.697 122.726 119.950 0.131 0.000 2.651 120 F HA 0.219 4.745 4.527 -0.001 0.000 0.367 120 F C 0.561 176.560 175.800 0.331 0.000 1.225 120 F CA -0.745 57.457 58.000 0.337 0.000 1.310 120 F CB -1.197 38.011 39.000 0.346 0.000 1.724 120 F HN -0.027 nan 8.300 nan 0.000 0.662 121 I N 0.240 121.028 120.570 0.365 0.000 2.764 121 I HA 0.189 4.359 4.170 -0.001 0.000 0.294 121 I C 1.336 177.363 176.117 -0.150 0.000 1.045 121 I CA -0.511 60.882 61.300 0.155 0.000 1.340 121 I CB 0.482 38.474 38.000 -0.014 0.000 1.436 121 I HN 0.301 nan 8.210 nan 0.000 0.567 122 G N 2.021 110.644 108.800 -0.296 0.000 2.391 122 G HA2 0.126 4.086 3.960 -0.001 0.000 0.234 122 G HA3 0.126 4.086 3.960 -0.001 0.000 0.234 122 G C 0.685 175.205 174.900 -0.633 0.000 1.284 122 G CA 0.448 45.060 45.100 -0.813 0.000 0.873 122 G HN 0.871 nan 8.290 nan 0.000 0.549 123 E N 0.382 120.127 120.200 -0.758 0.000 4.795 123 E HA -0.336 4.013 4.350 -0.001 0.000 0.162 123 E C 1.243 177.617 176.600 -0.376 0.000 1.142 123 E CA 2.196 58.350 56.400 -0.410 0.000 2.419 123 E CB -1.744 27.892 29.700 -0.107 0.000 1.740 123 E HN 0.614 nan 8.360 nan 0.000 0.493 124 F N 0.555 120.094 119.950 -0.686 0.000 2.060 124 F HA 0.161 4.687 4.527 -0.001 0.000 0.295 124 F C 2.070 177.468 175.800 -0.670 0.000 1.120 124 F CA 2.872 60.459 58.000 -0.689 0.000 1.205 124 F CB -0.696 37.646 39.000 -1.096 0.000 0.986 124 F HN 0.190 nan 8.300 nan 0.000 0.470 125 A N -1.417 120.865 122.820 -0.897 0.000 1.956 125 A HA 0.182 4.501 4.320 -0.001 0.000 0.212 125 A C -0.159 176.772 177.584 -1.089 0.000 1.188 125 A CA 0.997 52.269 52.037 -1.274 0.000 0.675 125 A CB -0.727 17.996 19.000 -0.463 0.000 0.845 125 A HN 0.650 nan 8.150 nan 0.000 0.455 126 Y N -3.511 116.326 120.300 -0.771 0.000 2.655 126 Y HA 0.724 5.273 4.550 -0.001 0.000 0.336 126 Y C -0.659 174.874 175.900 -0.612 0.000 1.154 126 Y CA -0.586 57.057 58.100 -0.762 0.000 1.055 126 Y CB 0.932 38.974 38.460 -0.697 0.000 1.295 126 Y HN -0.051 nan 8.280 nan 0.000 0.465 127 T N 0.806 115.046 114.554 -0.524 0.000 3.295 127 T HA 0.279 4.629 4.350 -0.001 0.000 0.331 127 T C -0.624 173.900 174.700 -0.294 0.000 1.142 127 T CA -0.466 61.359 62.100 -0.458 0.000 1.078 127 T CB 0.314 68.965 68.868 -0.361 0.000 1.150 127 T HN 0.657 nan 8.240 nan 0.000 0.465 128 Y N 3.103 123.362 120.300 -0.068 0.000 2.151 128 Y HA -0.039 4.511 4.550 -0.001 0.000 0.284 128 Y C 2.784 178.625 175.900 -0.098 0.000 1.166 128 Y CA 1.879 59.943 58.100 -0.061 0.000 1.163 128 Y CB -0.982 37.463 38.460 -0.025 0.000 0.974 128 Y HN 0.841 nan 8.280 nan 0.000 0.511 129 A N -0.014 122.847 122.820 0.068 0.000 1.908 129 A HA 0.093 4.412 4.320 -0.001 0.000 0.218 129 A C 1.585 179.148 177.584 -0.035 0.000 1.181 129 A CA 1.501 53.546 52.037 0.013 0.000 0.627 129 A CB -0.937 18.061 19.000 -0.003 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.376 122.379 122.820 -0.108 0.000 2.802 130 A HA 0.665 4.984 4.320 -0.001 0.000 0.344 130 A C -0.080 177.338 177.584 -0.276 0.000 1.215 130 A CA -0.432 51.511 52.037 -0.157 0.000 0.821 130 A CB -0.103 18.797 19.000 -0.167 0.000 1.099 130 A HN 0.385 nan 8.150 nan 0.000 0.479 131 M N 1.160 120.615 119.600 -0.242 0.000 2.342 131 M HA 0.464 4.943 4.480 -0.001 0.000 0.332 131 M C 0.254 176.363 176.300 -0.319 0.000 1.166 131 M CA 0.094 55.135 55.300 -0.432 0.000 1.086 131 M CB 0.483 32.962 32.600 -0.201 0.000 1.541 131 M HN 0.757 nan 8.290 nan 0.000 0.462 132 Y N 0.024 119.948 120.300 -0.626 0.000 2.877 132 Y HA -0.450 4.100 4.550 -0.001 0.000 0.467 132 Y C 1.541 177.087 175.900 -0.590 0.000 1.185 132 Y CA 1.947 59.663 58.100 -0.639 0.000 2.565 132 Y CB -1.427 36.730 38.460 -0.506 0.000 1.217 132 Y HN 0.855 nan 8.280 nan 0.000 0.629 133 D N 0.794 121.035 120.400 -0.264 0.000 2.384 133 D HA -0.102 4.538 4.640 -0.001 0.000 0.222 133 D C 0.774 177.026 176.300 -0.080 0.000 0.976 133 D CA 1.948 55.896 54.000 -0.087 0.000 0.915 133 D CB -0.342 40.531 40.800 0.121 0.000 0.896 133 D HN 0.645 nan 8.370 nan 0.000 0.523 134 K N 0.008 120.327 120.400 -0.134 0.000 2.399 134 K HA 0.278 4.598 4.320 -0.001 0.000 0.204 134 K C 1.105 177.568 176.600 -0.228 0.000 1.023 134 K CA -0.064 56.142 56.287 -0.135 0.000 1.127 134 K CB 1.179 33.626 32.500 -0.089 0.000 0.856 134 K HN 0.121 nan 8.250 nan 0.000 0.514 135 G N 2.117 110.716 108.800 -0.335 0.000 2.684 135 G HA2 0.028 3.988 3.960 -0.001 0.000 0.255 135 G HA3 0.028 3.988 3.960 -0.001 0.000 0.255 135 G C -1.837 172.787 174.900 -0.459 0.000 1.219 135 G CA -0.943 43.873 45.100 -0.474 0.000 0.901 135 G HN -0.132 nan 8.290 nan 0.000 0.548 136 P HA -0.043 nan 4.420 nan 0.000 0.220 136 P C 0.722 177.741 177.300 -0.468 0.000 1.148 136 P CA 0.870 63.600 63.100 -0.618 0.000 0.803 136 P CB 0.095 31.227 31.700 -0.945 0.000 0.782 137 F N -0.261 119.350 119.950 -0.565 0.000 2.798 137 F HA 0.225 4.751 4.527 -0.001 0.000 0.291 137 F C 1.731 177.249 175.800 -0.469 0.000 1.174 137 F CA -0.678 56.921 58.000 -0.669 0.000 1.392 137 F CB -0.998 37.190 39.000 -1.353 0.000 0.966 137 F HN -0.029 nan 8.300 nan 0.000 0.509 138 R N -1.245 119.179 120.500 -0.128 0.000 2.240 138 R HA 0.018 4.357 4.340 -0.001 0.000 0.203 138 R C 1.191 177.506 176.300 0.024 0.000 1.011 138 R CA 1.086 57.154 56.100 -0.054 0.000 1.007 138 R CB -0.720 29.538 30.300 -0.070 0.000 0.911 138 R HN 0.115 nan 8.270 nan 0.000 0.468 139 S N 0.183 115.910 115.700 0.045 0.000 2.607 139 S HA 0.088 4.557 4.470 -0.001 0.000 0.224 139 S C 0.117 174.832 174.600 0.192 0.000 0.969 139 S CA 0.275 58.543 58.200 0.113 0.000 0.927 139 S CB -0.071 63.197 63.200 0.113 0.000 0.772 139 S HN 0.317 nan 8.310 nan 0.000 0.533 140 K N 0.759 121.257 120.400 0.164 0.000 2.331 140 K HA 0.598 4.918 4.320 -0.001 0.000 0.238 140 K C -0.889 175.873 176.600 0.270 0.000 1.058 140 K CA -0.941 55.511 56.287 0.274 0.000 0.871 140 K CB 1.364 34.036 32.500 0.287 0.000 1.292 140 K HN -0.071 nan 8.250 nan 0.000 0.470 141 K N 0.530 121.124 120.400 0.323 0.000 2.535 141 K HA 0.534 4.853 4.320 -0.001 0.000 0.250 141 K C -1.569 175.120 176.600 0.149 0.000 0.948 141 K CA -0.740 55.654 56.287 0.178 0.000 0.796 141 K CB 2.239 34.651 32.500 -0.147 0.000 1.216 141 K HN 0.662 nan 8.250 nan 0.000 0.432 142 A N 1.998 124.824 122.820 0.010 0.000 2.350 142 A HA 0.708 5.028 4.320 -0.001 0.000 0.324 142 A C -1.229 176.360 177.584 0.008 0.000 1.118 142 A CA -0.766 51.160 52.037 -0.185 0.000 0.783 142 A CB 1.694 20.290 19.000 -0.674 0.000 1.236 142 A HN 0.432 nan 8.150 nan 0.000 0.457 143 V N 4.086 124.038 119.914 0.064 0.000 2.588 143 V HA 0.511 4.631 4.120 -0.001 0.000 0.304 143 V C -0.947 175.243 176.094 0.160 0.000 1.042 143 V CA -0.705 61.661 62.300 0.111 0.000 0.877 143 V CB 1.571 33.468 31.823 0.124 0.000 0.996 143 V HN 0.801 nan 8.190 nan 0.000 0.425 144 L N 5.400 126.697 121.223 0.123 0.000 2.281 144 L HA 0.486 4.825 4.340 -0.001 0.000 0.285 144 L C 0.350 177.158 176.870 -0.103 0.000 1.074 144 L CA 0.098 54.991 54.840 0.087 0.000 0.817 144 L CB 1.591 43.699 42.059 0.082 0.000 1.168 144 L HN 0.674 nan 8.230 nan 0.000 0.434 145 S N 5.572 121.145 115.700 -0.211 0.000 2.520 145 S HA 0.616 5.086 4.470 -0.001 0.000 0.324 145 S C -0.528 173.724 174.600 -0.580 0.000 1.069 145 S CA -0.535 57.392 58.200 -0.455 0.000 1.121 145 S CB 0.057 62.926 63.200 -0.552 0.000 0.971 145 S HN 0.424 nan 8.310 nan 0.000 0.463 146 I N 4.276 124.486 120.570 -0.599 0.000 2.465 146 I HA 0.396 4.566 4.170 -0.001 0.000 0.291 146 I C 0.373 176.190 176.117 -0.500 0.000 1.014 146 I CA -0.750 60.130 61.300 -0.699 0.000 1.093 146 I CB 2.434 40.010 38.000 -0.707 0.000 1.267 146 I HN 0.565 nan 8.210 nan 0.000 0.431 147 T N 1.052 115.374 114.554 -0.386 0.000 2.925 147 T HA 0.678 5.028 4.350 -0.001 0.000 0.285 147 T C -0.411 174.162 174.700 -0.212 0.000 1.021 147 T CA -0.608 61.342 62.100 -0.249 0.000 1.042 147 T CB 2.236 71.043 68.868 -0.101 0.000 1.037 147 T HN 0.621 nan 8.240 nan 0.000 0.481 148 T N -0.038 114.425 114.554 -0.150 0.000 2.889 148 T HA 0.598 4.948 4.350 -0.001 0.000 0.315 148 T C 1.216 175.933 174.700 0.028 0.000 1.291 148 T CA 0.049 62.105 62.100 -0.074 0.000 1.028 148 T CB 1.276 70.098 68.868 -0.077 0.000 1.235 148 T HN 0.871 nan 8.240 nan 0.000 0.491 149 G N 1.563 110.390 108.800 0.045 0.000 2.394 149 G HA2 0.299 4.259 3.960 -0.001 0.000 0.214 149 G HA3 0.299 4.259 3.960 -0.001 0.000 0.214 149 G C 0.834 175.809 174.900 0.125 0.000 1.176 149 G CA 0.618 45.763 45.100 0.075 0.000 0.786 149 G HN 0.949 nan 8.290 nan 0.000 0.533 150 G N 0.097 109.017 108.800 0.201 0.000 2.572 150 G HA2 0.419 4.378 3.960 -0.001 0.000 0.261 150 G HA3 0.419 4.378 3.960 -0.001 0.000 0.261 150 G C 0.365 175.409 174.900 0.239 0.000 1.197 150 G CA 0.462 45.661 45.100 0.166 0.000 0.870 150 G HN 0.615 nan 8.290 nan 0.000 0.548 151 S N -0.284 115.446 115.700 0.050 0.000 2.592 151 S HA 0.386 4.856 4.470 -0.001 0.000 0.271 151 S C 1.775 176.305 174.600 -0.116 0.000 1.326 151 S CA 0.016 58.220 58.200 0.008 0.000 1.024 151 S CB 1.368 64.518 63.200 -0.085 0.000 0.921 151 S HN 1.058 nan 8.310 nan 0.000 0.527 152 G N 1.064 109.547 108.800 -0.528 0.000 2.545 152 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.222 152 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.222 152 G C 1.579 176.249 174.900 -0.382 0.000 1.126 152 G CA 1.217 45.704 45.100 -1.021 0.000 0.754 152 G HN 0.789 nan 8.290 nan 0.000 0.583 153 S N 0.107 115.668 115.700 -0.231 0.000 2.356 153 S HA -0.077 4.393 4.470 -0.001 0.000 0.223 153 S C 2.493 177.000 174.600 -0.154 0.000 1.032 153 S CA 1.599 59.706 58.200 -0.155 0.000 1.005 153 S CB -0.293 62.831 63.200 -0.127 0.000 0.867 153 S HN 0.408 nan 8.310 nan 0.000 0.449 154 M N -0.533 118.943 119.600 -0.208 0.000 2.358 154 M HA -0.034 4.446 4.480 -0.001 0.000 0.264 154 M C 0.711 176.820 176.300 -0.318 0.000 1.064 154 M CA 1.177 56.280 55.300 -0.330 0.000 1.093 154 M CB -0.276 32.037 32.600 -0.478 0.000 1.401 154 M HN 0.359 nan 8.290 nan 0.000 0.440 155 Y N -0.197 120.096 120.300 -0.013 0.000 2.524 155 Y HA 0.212 4.762 4.550 -0.001 0.000 0.266 155 Y C 1.431 177.334 175.900 0.005 0.000 1.180 155 Y CA -0.847 57.296 58.100 0.073 0.000 1.244 155 Y CB -0.167 38.381 38.460 0.147 0.000 1.125 155 Y HN 0.100 nan 8.280 nan 0.000 0.524 156 S N -1.070 114.660 115.700 0.049 0.000 2.681 156 S HA 0.214 4.683 4.470 -0.001 0.000 0.270 156 S C 1.216 175.836 174.600 0.033 0.000 1.209 156 S CA -0.657 57.557 58.200 0.025 0.000 0.988 156 S CB 0.715 63.898 63.200 -0.028 0.000 1.006 156 S HN 0.307 nan 8.310 nan 0.000 0.558 157 L N 0.407 121.646 121.223 0.026 0.000 2.261 157 L HA -0.134 4.206 4.340 -0.001 0.000 0.216 157 L C 2.266 179.137 176.870 0.003 0.000 1.114 157 L CA 1.125 55.978 54.840 0.022 0.000 0.777 157 L CB -0.666 41.404 42.059 0.020 0.000 0.910 157 L HN 0.701 nan 8.230 nan 0.000 0.440 158 Q N -0.313 119.480 119.800 -0.012 0.000 2.396 158 Q HA 0.174 4.514 4.340 -0.001 0.000 0.209 158 Q C 1.123 177.095 176.000 -0.048 0.000 0.906 158 Q CA 0.375 56.161 55.803 -0.028 0.000 0.927 158 Q CB 0.145 28.864 28.738 -0.032 0.000 1.069 158 Q HN 0.370 nan 8.270 nan 0.000 0.523 159 G N 1.433 110.199 108.800 -0.056 0.000 2.544 159 G HA2 0.176 4.136 3.960 -0.001 0.000 0.242 159 G HA3 0.176 4.136 3.960 -0.001 0.000 0.242 159 G C 0.746 175.579 174.900 -0.113 0.000 1.247 159 G CA -0.479 44.557 45.100 -0.107 0.000 0.840 159 G HN 0.203 nan 8.290 nan 0.000 0.578 160 I N 0.101 120.558 120.570 -0.187 0.000 2.423 160 I HA -0.188 3.981 4.170 -0.001 0.000 0.254 160 I C 2.210 178.255 176.117 -0.121 0.000 1.151 160 I CA 1.724 62.917 61.300 -0.178 0.000 1.421 160 I CB -0.106 37.746 38.000 -0.247 0.000 1.079 160 I HN 0.694 nan 8.210 nan 0.000 0.431 161 H N 0.308 119.315 119.070 -0.105 0.000 2.512 161 H HA 0.300 4.855 4.556 -0.001 0.000 0.279 161 H C 1.222 176.547 175.328 -0.005 0.000 0.999 161 H CA 0.136 56.151 56.048 -0.055 0.000 1.283 161 H CB -0.057 29.653 29.762 -0.087 0.000 1.421 161 H HN 0.501 nan 8.280 nan 0.000 0.554 162 G N 0.995 109.860 108.800 0.109 0.000 2.710 162 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.668 162 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.668 162 G C -1.094 173.909 174.900 0.171 0.000 1.320 162 G CA -0.439 44.718 45.100 0.095 0.000 0.860 162 G HN 0.335 nan 8.290 nan 0.000 0.538 163 D N -0.201 120.273 120.400 0.123 0.000 2.472 163 D HA 0.241 4.881 4.640 -0.001 0.000 0.248 163 D C 1.611 178.035 176.300 0.206 0.000 1.174 163 D CA 0.370 54.453 54.000 0.140 0.000 0.883 163 D CB 0.931 41.780 40.800 0.081 0.000 1.149 163 D HN 0.624 nan 8.370 nan 0.000 0.488 164 M N 4.294 124.044 119.600 0.250 0.000 2.394 164 M HA -0.065 4.415 4.480 -0.001 0.000 0.264 164 M C 1.131 177.528 176.300 0.162 0.000 1.073 164 M CA 1.166 56.604 55.300 0.230 0.000 1.111 164 M CB -0.166 32.556 32.600 0.204 0.000 1.401 164 M HN 0.333 nan 8.290 nan 0.000 0.448 165 N N -0.129 118.659 118.700 0.147 0.000 2.104 165 N HA -0.149 4.591 4.740 -0.001 0.000 0.190 165 N C 1.685 177.298 175.510 0.171 0.000 1.024 165 N CA 1.814 54.946 53.050 0.138 0.000 0.853 165 N CB -0.340 38.209 38.487 0.104 0.000 1.008 165 N HN 0.328 nan 8.380 nan 0.000 0.424 166 V N 1.930 121.932 119.914 0.146 0.000 2.343 166 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 166 V C 2.294 178.511 176.094 0.205 0.000 1.051 166 V CA 1.208 63.598 62.300 0.150 0.000 1.036 166 V CB -0.316 31.556 31.823 0.082 0.000 0.654 166 V HN 0.201 nan 8.190 nan 0.000 0.451 167 I N -0.631 120.054 120.570 0.191 0.000 2.226 167 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 167 I C 2.301 178.535 176.117 0.195 0.000 1.100 167 I CA 1.535 62.956 61.300 0.202 0.000 1.374 167 I CB -0.331 37.814 38.000 0.243 0.000 1.057 167 I HN 0.244 nan 8.210 nan 0.000 0.413 168 L N -0.287 121.046 121.223 0.182 0.000 2.046 168 L HA -0.264 4.076 4.340 -0.001 0.000 0.208 168 L C 2.489 179.482 176.870 0.206 0.000 1.077 168 L CA 1.467 56.408 54.840 0.169 0.000 0.747 168 L CB -0.703 41.443 42.059 0.144 0.000 0.896 168 L HN 0.536 nan 8.230 nan 0.000 0.432 169 W N 2.505 123.866 121.300 0.102 0.000 2.290 169 W HA -0.251 4.409 4.660 -0.000 0.000 0.328 169 W C -0.641 175.948 176.519 0.116 0.000 1.272 169 W CA 2.227 59.647 57.345 0.125 0.000 1.262 169 W CB -1.763 27.755 29.460 0.097 0.000 1.151 169 W HN 0.140 nan 8.180 nan 0.000 0.473 170 P HA -0.204 nan 4.420 nan 0.000 0.217 170 P C 1.611 178.810 177.300 -0.167 0.000 1.148 170 P CA 2.410 65.473 63.100 -0.062 0.000 0.828 170 P CB -0.351 31.386 31.700 0.061 0.000 0.783 171 I N -1.499 119.014 120.570 -0.095 0.000 2.429 171 I HA -0.112 4.058 4.170 -0.001 0.000 0.247 171 I C 2.382 178.415 176.117 -0.139 0.000 1.099 171 I CA 1.045 62.267 61.300 -0.129 0.000 1.422 171 I CB -0.608 37.368 38.000 -0.041 0.000 1.112 171 I HN -0.144 nan 8.210 nan 0.000 0.430 172 Q N -0.262 119.506 119.800 -0.054 0.000 2.311 172 Q HA -0.091 4.248 4.340 -0.001 0.000 0.203 172 Q C 2.176 178.146 176.000 -0.052 0.000 0.954 172 Q CA 1.184 57.012 55.803 0.041 0.000 0.885 172 Q CB 0.208 29.068 28.738 0.202 0.000 0.963 172 Q HN 0.376 nan 8.270 nan 0.000 0.471 173 S N -0.792 114.718 115.700 -0.317 0.000 2.541 173 S HA 0.056 4.525 4.470 -0.001 0.000 0.219 173 S C 1.869 176.296 174.600 -0.289 0.000 1.025 173 S CA 0.687 58.568 58.200 -0.533 0.000 0.917 173 S CB -0.296 62.024 63.200 -1.466 0.000 0.859 173 S HN 0.433 nan 8.310 nan 0.000 0.584 174 G N 1.614 110.194 108.800 -0.366 0.000 2.440 174 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.218 174 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.218 174 G C 1.314 176.033 174.900 -0.301 0.000 1.154 174 G CA 1.116 46.035 45.100 -0.302 0.000 0.767 174 G HN 0.547 nan 8.290 nan 0.000 0.552 175 I N -0.600 119.817 120.570 -0.255 0.000 2.685 175 I HA 0.151 4.320 4.170 -0.001 0.000 0.251 175 I C 2.532 178.672 176.117 0.038 0.000 1.102 175 I CA 0.115 61.273 61.300 -0.236 0.000 1.442 175 I CB -0.120 37.511 38.000 -0.615 0.000 1.194 175 I HN 0.079 nan 8.210 nan 0.000 0.448 176 L N 0.030 121.273 121.223 0.034 0.000 2.013 176 L HA -0.157 4.182 4.340 -0.001 0.000 0.204 176 L C 2.750 179.823 176.870 0.338 0.000 1.081 176 L CA 1.398 56.420 54.840 0.304 0.000 0.751 176 L CB -0.975 41.171 42.059 0.145 0.000 0.901 176 L HN 0.246 nan 8.230 nan 0.000 0.440 177 H N -0.085 118.955 119.070 -0.050 0.000 2.457 177 H HA -0.237 4.319 4.556 -0.001 0.000 0.297 177 H C 1.817 177.067 175.328 -0.130 0.000 1.092 177 H CA 1.183 57.110 56.048 -0.201 0.000 1.309 177 H CB -0.205 29.075 29.762 -0.803 0.000 1.382 177 H HN 0.259 nan 8.280 nan 0.000 0.535 178 F N -0.226 119.460 119.950 -0.440 0.000 2.269 178 F HA -0.146 4.381 4.527 -0.001 0.000 0.301 178 F C 1.810 177.231 175.800 -0.632 0.000 1.082 178 F CA 1.118 58.568 58.000 -0.916 0.000 1.360 178 F CB -0.487 38.008 39.000 -0.841 0.000 1.041 178 F HN 0.218 nan 8.300 nan 0.000 0.512 179 C N 0.285 119.334 119.300 -0.419 0.000 2.697 179 C HA 0.501 4.960 4.460 -0.001 0.000 0.267 179 C C 1.985 176.641 174.990 -0.555 0.000 1.278 179 C CA 0.564 59.241 59.018 -0.568 0.000 1.708 179 C CB -0.818 26.674 27.740 -0.414 0.000 1.860 179 C HN 0.850 nan 8.230 nan 0.000 0.589 180 G N 0.124 108.694 108.800 -0.384 0.000 2.232 180 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.226 180 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.226 180 G C 0.045 174.932 174.900 -0.021 0.000 0.996 180 G CA -0.501 44.447 45.100 -0.253 0.000 0.626 180 G HN 0.316 nan 8.290 nan 0.000 0.509 181 F N 2.392 122.408 119.950 0.111 0.000 2.623 181 F HA 0.266 4.792 4.527 -0.001 0.000 0.386 181 F C 1.392 177.283 175.800 0.151 0.000 1.068 181 F CA 0.684 58.776 58.000 0.153 0.000 1.265 181 F CB 0.399 39.511 39.000 0.187 0.000 1.026 181 F HN 0.210 nan 8.300 nan 0.000 0.568 182 Q N 2.285 122.271 119.800 0.309 0.000 2.293 182 Q HA 0.316 4.655 4.340 -0.001 0.000 0.263 182 Q C -0.832 175.275 176.000 0.180 0.000 1.002 182 Q CA -0.383 55.527 55.803 0.179 0.000 0.910 182 Q CB 1.128 29.908 28.738 0.071 0.000 1.185 182 Q HN 0.376 nan 8.270 nan 0.000 0.401 183 V N 5.341 125.366 119.914 0.186 0.000 2.364 183 V HA 0.162 4.281 4.120 -0.001 0.000 0.272 183 V C -0.138 176.043 176.094 0.144 0.000 1.036 183 V CA -0.569 61.846 62.300 0.192 0.000 0.880 183 V CB 0.601 32.598 31.823 0.289 0.000 0.991 183 V HN 0.588 nan 8.190 nan 0.000 0.460 184 L N 3.802 125.082 121.223 0.095 0.000 2.466 184 L HA 0.316 4.656 4.340 -0.001 0.000 0.257 184 L C 0.891 177.806 176.870 0.076 0.000 1.189 184 L CA 0.038 54.919 54.840 0.070 0.000 0.813 184 L CB 0.009 42.100 42.059 0.053 0.000 1.118 184 L HN 0.584 nan 8.230 nan 0.000 0.471 185 E N 2.202 122.440 120.200 0.063 0.000 2.529 185 E HA 0.017 4.367 4.350 -0.001 0.000 0.259 185 E C -2.115 174.516 176.600 0.051 0.000 0.966 185 E CA -1.310 55.123 56.400 0.054 0.000 0.937 185 E CB -0.074 29.656 29.700 0.051 0.000 0.923 185 E HN 0.318 nan 8.360 nan 0.000 0.468 186 P HA -0.003 nan 4.420 nan 0.000 0.276 186 P C -0.824 176.430 177.300 -0.076 0.000 1.230 186 P CA -0.270 62.816 63.100 -0.025 0.000 0.776 186 P CB 0.592 32.264 31.700 -0.046 0.000 0.888 187 Q N 2.899 122.608 119.800 -0.151 0.000 2.325 187 Q HA 0.218 4.557 4.340 -0.001 0.000 0.256 187 Q C -1.007 174.790 176.000 -0.338 0.000 1.142 187 Q CA 0.444 56.088 55.803 -0.266 0.000 0.902 187 Q CB -0.755 27.613 28.738 -0.616 0.000 1.350 187 Q HN 0.394 nan 8.270 nan 0.000 0.449 188 L N 3.533 124.585 121.223 -0.284 0.000 2.282 188 L HA 0.482 4.822 4.340 -0.001 0.000 0.288 188 L C -0.124 176.488 176.870 -0.430 0.000 1.033 188 L CA -0.477 54.096 54.840 -0.446 0.000 0.807 188 L CB 1.763 43.539 42.059 -0.473 0.000 1.209 188 L HN 0.464 nan 8.230 nan 0.000 0.423 189 T N 2.300 116.561 114.554 -0.488 0.000 3.150 189 T HA 0.373 4.722 4.350 -0.001 0.000 0.383 189 T C -0.542 173.993 174.700 -0.275 0.000 1.313 189 T CA -0.409 61.510 62.100 -0.302 0.000 1.235 189 T CB -0.231 68.503 68.868 -0.224 0.000 1.088 189 T HN 0.122 nan 8.240 nan 0.000 0.556 190 Y N 1.681 121.932 120.300 -0.082 0.000 2.326 190 Y HA 0.255 4.805 4.550 -0.001 0.000 0.333 190 Y C 1.557 177.439 175.900 -0.030 0.000 1.240 190 Y CA -0.261 57.821 58.100 -0.030 0.000 1.365 190 Y CB 0.639 39.114 38.460 0.025 0.000 1.289 190 Y HN 0.774 nan 8.280 nan 0.000 0.548 191 S N -0.120 115.699 115.700 0.198 0.000 3.549 191 S HA -0.273 4.196 4.470 -0.001 0.000 0.366 191 S C 0.873 175.508 174.600 0.057 0.000 1.012 191 S CA 0.584 58.862 58.200 0.130 0.000 1.141 191 S CB -1.984 61.279 63.200 0.104 0.000 0.910 191 S HN 0.669 nan 8.310 nan 0.000 0.471 192 I N 1.697 122.247 120.570 -0.034 0.000 2.530 192 I HA 0.060 4.229 4.170 -0.001 0.000 0.257 192 I C 2.121 178.145 176.117 -0.154 0.000 1.179 192 I CA 1.388 62.579 61.300 -0.182 0.000 1.440 192 I CB -0.989 36.852 38.000 -0.264 0.000 1.087 192 I HN 0.662 nan 8.210 nan 0.000 0.440 193 G N -1.829 106.944 108.800 -0.045 0.000 2.985 193 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.209 193 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.209 193 G C 0.164 174.795 174.900 -0.448 0.000 1.165 193 G CA 0.097 45.091 45.100 -0.177 0.000 0.776 193 G HN 0.558 nan 8.290 nan 0.000 0.541 194 H N -0.587 118.443 119.070 -0.067 0.000 2.947 194 H HA 0.319 4.874 4.556 -0.001 0.000 0.222 194 H C -0.745 174.548 175.328 -0.058 0.000 1.414 194 H CA -0.416 55.601 56.048 -0.051 0.000 1.224 194 H CB 0.528 30.269 29.762 -0.036 0.000 2.100 194 H HN 0.013 nan 8.280 nan 0.000 0.524 195 T N 2.082 116.618 114.554 -0.030 0.000 2.809 195 T HA 0.296 4.645 4.350 -0.001 0.000 0.284 195 T C -2.470 172.195 174.700 -0.057 0.000 0.992 195 T CA -1.490 60.580 62.100 -0.050 0.000 0.957 195 T CB 1.710 70.510 68.868 -0.114 0.000 0.942 195 T HN 0.043 nan 8.240 nan 0.000 0.439 196 P HA 0.062 nan 4.420 nan 0.000 0.264 196 P C 0.780 178.063 177.300 -0.028 0.000 1.173 196 P CA 0.026 63.111 63.100 -0.023 0.000 0.761 196 P CB 0.428 32.122 31.700 -0.010 0.000 0.794 197 A N 3.913 126.721 122.820 -0.021 0.000 1.881 197 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 197 A C 1.685 179.274 177.584 0.007 0.000 1.215 197 A CA 2.390 54.421 52.037 -0.011 0.000 0.648 197 A CB -1.156 17.841 19.000 -0.005 0.000 0.832 197 A HN 0.707 nan 8.150 nan 0.000 0.455 198 D N -0.728 119.679 120.400 0.010 0.000 2.339 198 D HA 0.321 4.960 4.640 -0.001 0.000 0.217 198 D C 1.551 177.866 176.300 0.025 0.000 1.050 198 D CA 0.877 54.891 54.000 0.023 0.000 0.856 198 D CB -0.191 40.621 40.800 0.020 0.000 0.922 198 D HN 0.377 nan 8.370 nan 0.000 0.518 199 A N 1.334 124.159 122.820 0.009 0.000 1.898 199 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 199 A C 2.349 179.940 177.584 0.011 0.000 1.181 199 A CA 0.946 52.986 52.037 0.006 0.000 0.620 199 A CB -0.493 18.500 19.000 -0.012 0.000 0.819 199 A HN 0.139 nan 8.150 nan 0.000 0.442 200 R N -0.950 119.547 120.500 -0.006 0.000 2.120 200 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 200 R C 1.766 178.176 176.300 0.184 0.000 1.123 200 R CA 1.329 57.446 56.100 0.028 0.000 0.975 200 R CB -0.422 29.864 30.300 -0.023 0.000 0.866 200 R HN 0.493 nan 8.270 nan 0.000 0.446 201 I N 0.574 121.214 120.570 0.117 0.000 2.179 201 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 201 I C 2.291 178.471 176.117 0.105 0.000 1.088 201 I CA 1.494 62.859 61.300 0.109 0.000 1.357 201 I CB -0.304 37.736 38.000 0.066 0.000 1.051 201 I HN 0.054 nan 8.210 nan 0.000 0.409 202 Q N -0.026 119.824 119.800 0.084 0.000 2.119 202 Q HA -0.066 4.273 4.340 -0.001 0.000 0.201 202 Q C 2.417 178.480 176.000 0.105 0.000 0.972 202 Q CA 1.517 57.366 55.803 0.077 0.000 0.847 202 Q CB -0.448 28.323 28.738 0.054 0.000 0.903 202 Q HN 0.506 nan 8.270 nan 0.000 0.433 203 I N 0.201 120.848 120.570 0.128 0.000 2.208 203 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 203 I C 2.078 178.330 176.117 0.226 0.000 1.097 203 I CA 0.963 62.359 61.300 0.160 0.000 1.363 203 I CB -0.299 37.788 38.000 0.146 0.000 1.051 203 I HN 0.158 nan 8.210 nan 0.000 0.413 204 L N 0.127 121.503 121.223 0.255 0.000 2.083 204 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 204 L C 2.569 179.541 176.870 0.171 0.000 1.083 204 L CA 1.128 56.091 54.840 0.206 0.000 0.752 204 L CB -0.564 41.561 42.059 0.109 0.000 0.899 204 L HN 0.217 nan 8.230 nan 0.000 0.433 205 E N 0.102 120.376 120.200 0.124 0.000 2.204 205 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 205 E C 2.166 178.818 176.600 0.087 0.000 0.989 205 E CA 1.157 57.606 56.400 0.081 0.000 0.824 205 E CB -0.296 29.441 29.700 0.061 0.000 0.756 205 E HN 0.522 nan 8.360 nan 0.000 0.477 206 G N 0.614 109.488 108.800 0.124 0.000 2.404 206 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.214 206 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.214 206 G C 1.446 176.459 174.900 0.190 0.000 1.189 206 G CA 0.527 45.705 45.100 0.131 0.000 0.789 206 G HN 0.361 nan 8.290 nan 0.000 0.533 207 W N 2.574 123.872 121.300 -0.003 0.000 2.289 207 W HA -0.311 4.348 4.660 -0.001 0.000 0.331 207 W C 2.743 179.235 176.519 -0.045 0.000 1.283 207 W CA 2.079 59.407 57.345 -0.029 0.000 1.252 207 W CB 0.042 29.479 29.460 -0.039 0.000 1.153 207 W HN 0.344 nan 8.180 nan 0.000 0.467 208 K N 0.431 120.742 120.400 -0.148 0.000 2.063 208 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 208 K C 1.849 178.331 176.600 -0.197 0.000 1.048 208 K CA 1.857 57.959 56.287 -0.308 0.000 0.928 208 K CB -0.784 31.605 32.500 -0.184 0.000 0.713 208 K HN -0.010 nan 8.250 nan 0.000 0.442 209 K N 2.164 122.519 120.400 -0.075 0.000 2.152 209 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 209 K C 2.183 178.754 176.600 -0.048 0.000 1.048 209 K CA 1.385 57.648 56.287 -0.040 0.000 0.933 209 K CB -0.149 32.355 32.500 0.006 0.000 0.721 209 K HN 0.272 nan 8.250 nan 0.000 0.447 210 R N 0.364 120.831 120.500 -0.055 0.000 2.062 210 R HA -0.012 4.328 4.340 -0.001 0.000 0.231 210 R C 1.958 178.171 176.300 -0.145 0.000 1.136 210 R CA 1.579 57.651 56.100 -0.048 0.000 0.948 210 R CB -0.402 29.922 30.300 0.040 0.000 0.845 210 R HN 0.279 nan 8.270 nan 0.000 0.430 211 L N 1.057 122.078 121.223 -0.338 0.000 2.651 211 L HA -0.119 4.220 4.340 -0.001 0.000 0.236 211 L C 1.931 178.667 176.870 -0.222 0.000 1.173 211 L CA 0.869 55.463 54.840 -0.410 0.000 0.843 211 L CB -0.432 41.218 42.059 -0.682 0.000 0.964 211 L HN 0.364 nan 8.230 nan 0.000 0.454 212 E N 0.685 120.816 120.200 -0.115 0.000 2.047 212 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 212 E C 0.913 177.551 176.600 0.064 0.000 0.987 212 E CA 1.200 57.590 56.400 -0.015 0.000 0.799 212 E CB 0.099 29.795 29.700 -0.006 0.000 0.752 212 E HN 0.509 nan 8.360 nan 0.000 0.449 213 N N -0.132 118.602 118.700 0.057 0.000 2.200 213 N HA 0.059 4.799 4.740 -0.001 0.000 0.224 213 N C 1.021 176.616 175.510 0.142 0.000 1.179 213 N CA -0.076 53.043 53.050 0.115 0.000 0.877 213 N CB 0.440 38.978 38.487 0.086 0.000 1.072 213 N HN 0.058 nan 8.380 nan 0.000 0.519 214 I N 0.206 120.833 120.570 0.096 0.000 2.143 214 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 214 I C 1.740 177.970 176.117 0.189 0.000 1.068 214 I CA 1.482 62.831 61.300 0.082 0.000 1.326 214 I CB -0.069 37.907 38.000 -0.041 0.000 1.028 214 I HN 0.383 nan 8.210 nan 0.000 0.412 215 W N 0.913 122.287 121.300 0.123 0.000 2.747 215 W HA -0.146 4.514 4.660 -0.001 0.000 0.244 215 W C 0.895 177.491 176.519 0.129 0.000 1.270 215 W CA 1.138 58.588 57.345 0.176 0.000 1.333 215 W CB -0.175 29.471 29.460 0.310 0.000 1.139 215 W HN 0.286 nan 8.180 nan 0.000 0.662 216 D N -0.157 120.383 120.400 0.234 0.000 2.379 216 D HA 0.016 4.656 4.640 -0.001 0.000 0.208 216 D C -0.047 176.297 176.300 0.075 0.000 1.065 216 D CA 0.359 54.452 54.000 0.156 0.000 0.848 216 D CB 0.172 41.065 40.800 0.155 0.000 0.949 216 D HN 0.135 nan 8.370 nan 0.000 0.509 217 E N 0.528 120.759 120.200 0.051 0.000 2.373 217 E HA 0.135 4.484 4.350 -0.001 0.000 0.267 217 E C 0.374 176.981 176.600 0.012 0.000 1.032 217 E CA -0.002 56.419 56.400 0.034 0.000 0.889 217 E CB 0.799 30.521 29.700 0.037 0.000 0.984 217 E HN -0.029 nan 8.360 nan 0.000 0.425 218 T N 2.448 117.017 114.554 0.025 0.000 2.737 218 T HA 0.260 4.610 4.350 -0.001 0.000 0.296 218 T C -2.247 172.473 174.700 0.034 0.000 0.922 218 T CA -1.839 60.277 62.100 0.027 0.000 1.079 218 T CB 0.607 69.496 68.868 0.036 0.000 0.892 218 T HN 0.091 nan 8.240 nan 0.000 0.514 219 P HA 0.238 nan 4.420 nan 0.000 0.274 219 P C -0.111 177.231 177.300 0.071 0.000 1.264 219 P CA -0.854 62.277 63.100 0.053 0.000 0.795 219 P CB 0.343 32.079 31.700 0.059 0.000 1.064 220 L N -0.262 121.006 121.223 0.075 0.000 2.464 220 L HA 0.133 4.473 4.340 -0.001 0.000 0.264 220 L C 0.007 176.872 176.870 -0.009 0.000 1.199 220 L CA -0.239 54.599 54.840 -0.003 0.000 0.818 220 L CB -0.962 41.040 42.059 -0.094 0.000 1.102 220 L HN 0.319 nan 8.230 nan 0.000 0.473 221 Y N 2.052 122.226 120.300 -0.210 0.000 2.353 221 Y HA 0.474 5.024 4.550 -0.001 0.000 0.340 221 Y C -0.821 174.907 175.900 -0.287 0.000 0.972 221 Y CA -0.567 57.456 58.100 -0.128 0.000 1.157 221 Y CB 0.395 38.826 38.460 -0.048 0.000 1.157 221 Y HN 0.321 nan 8.280 nan 0.000 0.495 222 F N 3.868 123.503 119.950 -0.524 0.000 2.470 222 F HA 0.686 5.212 4.527 -0.001 0.000 0.329 222 F C 0.469 175.898 175.800 -0.618 0.000 1.072 222 F CA -1.353 56.466 58.000 -0.302 0.000 0.989 222 F CB 1.169 40.124 39.000 -0.074 0.000 1.193 222 F HN 0.601 nan 8.300 nan 0.000 0.481 223 A N 3.128 125.999 122.820 0.086 0.000 2.545 223 A HA 0.300 4.619 4.320 -0.001 0.000 0.253 223 A C -2.402 175.307 177.584 0.208 0.000 1.074 223 A CA -1.079 51.046 52.037 0.146 0.000 0.760 223 A CB -0.917 18.259 19.000 0.293 0.000 1.005 223 A HN 0.419 nan 8.150 nan 0.000 0.506 224 P HA 0.018 nan 4.420 nan 0.000 0.265 224 P C 1.033 178.496 177.300 0.272 0.000 1.193 224 P CA 0.505 63.714 63.100 0.183 0.000 0.765 224 P CB 0.805 32.597 31.700 0.154 0.000 0.823 225 S N 0.917 116.748 115.700 0.219 0.000 2.547 225 S HA -0.125 4.345 4.470 -0.001 0.000 0.235 225 S C 1.620 176.389 174.600 0.282 0.000 0.980 225 S CA 1.123 59.475 58.200 0.255 0.000 0.941 225 S CB -1.058 62.206 63.200 0.107 0.000 0.763 225 S HN 0.484 nan 8.310 nan 0.000 0.532 226 S N 0.921 116.732 115.700 0.185 0.000 2.481 226 S HA 0.141 4.611 4.470 -0.001 0.000 0.231 226 S C 1.335 175.973 174.600 0.063 0.000 0.996 226 S CA 0.172 58.441 58.200 0.115 0.000 0.942 226 S CB -0.536 62.711 63.200 0.078 0.000 0.768 226 S HN 0.405 nan 8.310 nan 0.000 0.520 227 L N 0.651 121.884 121.223 0.016 0.000 2.599 227 L HA 0.475 4.814 4.340 -0.001 0.000 0.230 227 L C -0.498 176.044 176.870 -0.547 0.000 1.141 227 L CA 0.430 55.099 54.840 -0.285 0.000 0.877 227 L CB -0.800 40.996 42.059 -0.438 0.000 1.009 227 L HN 0.272 nan 8.230 nan 0.000 0.447 228 F N -1.626 118.325 119.950 0.001 0.000 2.538 228 F HA 0.354 4.881 4.527 -0.001 0.000 0.325 228 F C 0.411 176.229 175.800 0.029 0.000 1.066 228 F CA -1.270 56.742 58.000 0.020 0.000 0.946 228 F CB 1.056 40.085 39.000 0.050 0.000 1.199 228 F HN -0.230 nan 8.300 nan 0.000 0.473 229 D N 3.123 123.633 120.400 0.184 0.000 2.393 229 D HA 0.192 4.832 4.640 -0.001 0.000 0.232 229 D C -0.280 176.042 176.300 0.035 0.000 1.192 229 D CA -0.139 53.903 54.000 0.070 0.000 0.882 229 D CB 1.220 42.018 40.800 -0.002 0.000 1.038 229 D HN 0.159 nan 8.370 nan 0.000 0.499 230 L N 3.759 125.029 121.223 0.078 0.000 2.583 230 L HA 0.150 4.490 4.340 -0.001 0.000 0.239 230 L C -0.038 176.792 176.870 -0.067 0.000 1.347 230 L CA -0.321 54.618 54.840 0.164 0.000 1.246 230 L CB -1.560 40.631 42.059 0.220 0.000 1.496 230 L HN 0.263 nan 8.230 nan 0.000 0.413 231 N N -2.692 115.655 118.700 -0.588 0.000 2.357 231 N HA 0.354 5.094 4.740 -0.001 0.000 0.284 231 N C 0.448 175.416 175.510 -0.903 0.000 1.236 231 N CA -0.838 51.896 53.050 -0.527 0.000 0.774 231 N CB 0.419 38.778 38.487 -0.214 0.000 1.534 231 N HN -0.184 nan 8.380 nan 0.000 0.478 232 F N 0.031 119.819 119.950 -0.269 0.000 2.154 232 F HA -0.152 4.374 4.527 -0.001 0.000 0.301 232 F C 1.925 177.614 175.800 -0.184 0.000 1.087 232 F CA 1.607 59.545 58.000 -0.104 0.000 1.274 232 F CB -0.298 38.708 39.000 0.011 0.000 1.009 232 F HN 0.717 nan 8.300 nan 0.000 0.485 233 Q N -0.931 118.866 119.800 -0.005 0.000 2.217 233 Q HA 0.541 4.880 4.340 -0.001 0.000 0.226 233 Q C 0.531 176.487 176.000 -0.074 0.000 0.875 233 Q CA 0.441 56.236 55.803 -0.013 0.000 0.974 233 Q CB 0.422 29.168 28.738 0.013 0.000 1.079 233 Q HN 0.213 nan 8.270 nan 0.000 0.463 234 A N -0.007 122.717 122.820 -0.160 0.000 2.295 234 A HA 0.606 4.925 4.320 -0.001 0.000 0.193 234 A C 1.381 178.915 177.584 -0.084 0.000 1.512 234 A CA 0.196 52.162 52.037 -0.119 0.000 1.103 234 A CB 0.378 19.296 19.000 -0.137 0.000 1.331 234 A HN 0.759 nan 8.150 nan 0.000 0.501 235 G N -0.869 107.845 108.800 -0.144 0.000 2.140 235 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.211 235 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.211 235 G C 0.348 175.378 174.900 0.217 0.000 1.013 235 G CA -0.127 45.019 45.100 0.077 0.000 0.705 235 G HN 1.023 nan 8.290 nan 0.000 0.508 236 F N -1.941 118.056 119.950 0.080 0.000 3.082 236 F HA -0.259 4.267 4.527 -0.001 0.000 0.272 236 F C 1.447 177.361 175.800 0.190 0.000 0.936 236 F CA 1.033 59.095 58.000 0.104 0.000 0.920 236 F CB -1.939 37.092 39.000 0.052 0.000 0.901 236 F HN 0.438 nan 8.300 nan 0.000 0.695 237 L N -0.699 120.672 121.223 0.248 0.000 2.479 237 L HA 0.284 4.624 4.340 -0.001 0.000 0.248 237 L C 1.051 178.063 176.870 0.236 0.000 1.205 237 L CA -0.753 54.235 54.840 0.246 0.000 0.817 237 L CB 0.265 42.399 42.059 0.125 0.000 1.162 237 L HN 0.089 nan 8.230 nan 0.000 0.486 238 M N 1.056 120.710 119.600 0.089 0.000 2.227 238 M HA 0.090 4.570 4.480 -0.001 0.000 0.349 238 M C -0.018 176.206 176.300 -0.127 0.000 1.443 238 M CA 0.172 55.347 55.300 -0.209 0.000 1.110 238 M CB 0.277 32.709 32.600 -0.281 0.000 1.773 238 M HN 0.336 nan 8.290 nan 0.000 0.463 239 K N 2.720 123.032 120.400 -0.147 0.000 2.586 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.280 239 K C 0.843 177.393 176.600 -0.082 0.000 0.972 239 K CA 0.505 56.739 56.287 -0.088 0.000 1.040 239 K CB 0.407 32.855 32.500 -0.087 0.000 0.870 239 K HN 0.561 nan 8.250 nan 0.000 0.497 240 K N 2.418 122.788 120.400 -0.050 0.000 2.147 240 K HA -0.217 4.103 4.320 -0.001 0.000 0.205 240 K C 1.109 177.683 176.600 -0.043 0.000 1.049 240 K CA 1.685 57.948 56.287 -0.041 0.000 0.936 240 K CB 0.179 32.663 32.500 -0.026 0.000 0.722 240 K HN 0.452 nan 8.250 nan 0.000 0.446 241 E N 0.125 120.298 120.200 -0.044 0.000 2.013 241 E HA -0.230 4.120 4.350 -0.001 0.000 0.202 241 E C 1.929 178.500 176.600 -0.049 0.000 1.018 241 E CA 1.922 58.299 56.400 -0.039 0.000 0.834 241 E CB -0.558 29.120 29.700 -0.036 0.000 0.770 241 E HN 0.040 nan 8.360 nan 0.000 0.459 242 V N 0.672 120.542 119.914 -0.073 0.000 2.231 242 V HA -0.344 3.775 4.120 -0.001 0.000 0.248 242 V C 2.475 178.521 176.094 -0.081 0.000 1.054 242 V CA 2.313 64.560 62.300 -0.089 0.000 1.015 242 V CB -0.749 30.979 31.823 -0.158 0.000 0.638 242 V HN 0.297 nan 8.190 nan 0.000 0.444 243 Q N -0.756 118.989 119.800 -0.092 0.000 2.376 243 Q HA -0.270 4.070 4.340 -0.001 0.000 0.211 243 Q C 1.617 177.593 176.000 -0.040 0.000 0.986 243 Q CA 1.707 57.470 55.803 -0.067 0.000 0.886 243 Q CB -0.062 28.640 28.738 -0.061 0.000 0.927 243 Q HN 0.662 nan 8.270 nan 0.000 0.457 244 D N -0.574 119.804 120.400 -0.036 0.000 2.324 244 D HA -0.035 4.604 4.640 -0.001 0.000 0.212 244 D C 0.979 177.267 176.300 -0.019 0.000 0.984 244 D CA 0.454 54.440 54.000 -0.024 0.000 0.885 244 D CB 0.167 40.955 40.800 -0.021 0.000 0.996 244 D HN 0.314 nan 8.370 nan 0.000 0.505 245 E N 0.643 120.829 120.200 -0.023 0.000 2.333 245 E HA -0.130 4.219 4.350 -0.001 0.000 0.198 245 E C 1.220 177.814 176.600 -0.009 0.000 1.007 245 E CA 0.729 57.120 56.400 -0.015 0.000 0.845 245 E CB 0.249 29.938 29.700 -0.018 0.000 0.766 245 E HN 0.277 nan 8.360 nan 0.000 0.507 246 E N 0.169 120.362 120.200 -0.012 0.000 2.340 246 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 246 E C 1.632 178.232 176.600 -0.001 0.000 0.961 246 E CA 0.163 56.562 56.400 -0.002 0.000 0.905 246 E CB -0.035 29.662 29.700 -0.005 0.000 0.884 246 E HN -0.017 nan 8.360 nan 0.000 0.491 247 K N 2.522 122.918 120.400 -0.007 0.000 2.097 247 K HA -0.208 4.111 4.320 -0.001 0.000 0.214 247 K C 1.545 178.141 176.600 -0.007 0.000 1.052 247 K CA 2.120 58.402 56.287 -0.007 0.000 0.932 247 K CB -0.083 32.412 32.500 -0.008 0.000 0.716 247 K HN 0.130 nan 8.250 nan 0.000 0.455 248 N N -0.336 118.361 118.700 -0.005 0.000 2.336 248 N HA -0.023 4.717 4.740 -0.001 0.000 0.189 248 N C -0.036 175.472 175.510 -0.003 0.000 1.113 248 N CA 0.216 53.262 53.050 -0.006 0.000 0.858 248 N CB 0.137 38.622 38.487 -0.004 0.000 0.970 248 N HN 0.121 nan 8.380 nan 0.000 0.471 249 K N 0.397 120.800 120.400 0.005 0.000 2.181 249 K HA -0.003 4.316 4.320 -0.001 0.000 0.239 249 K C 0.920 177.519 176.600 -0.001 0.000 1.073 249 K CA 0.018 56.317 56.287 0.020 0.000 0.839 249 K CB 0.593 33.118 32.500 0.041 0.000 1.116 249 K HN -0.078 nan 8.250 nan 0.000 0.518 250 K N -0.203 120.208 120.400 0.019 0.000 2.325 250 K HA 0.180 4.499 4.320 -0.001 0.000 0.203 250 K C -0.257 176.179 176.600 -0.275 0.000 1.128 250 K CA 0.808 57.018 56.287 -0.128 0.000 0.931 250 K CB 0.300 32.737 32.500 -0.105 0.000 1.125 250 K HN 0.343 nan 8.250 nan 0.000 0.487 251 F N 0.327 120.282 119.950 0.008 0.000 2.483 251 F HA 0.555 5.082 4.527 -0.000 0.000 0.329 251 F C 1.254 177.073 175.800 0.031 0.000 1.064 251 F CA -0.778 57.233 58.000 0.017 0.000 0.986 251 F CB 1.317 40.322 39.000 0.008 0.000 1.218 251 F HN 0.079 nan 8.300 nan 0.000 0.484 252 G N 0.612 109.559 108.800 0.246 0.000 2.712 252 G HA2 0.242 4.202 3.960 -0.001 0.000 0.258 252 G HA3 0.242 4.202 3.960 -0.001 0.000 0.258 252 G C 0.392 175.410 174.900 0.196 0.000 1.241 252 G CA -0.365 44.849 45.100 0.189 0.000 0.923 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 L N -0.646 120.698 121.223 0.201 0.000 2.375 253 L HA 0.290 4.630 4.340 -0.001 0.000 0.215 253 L C 1.371 178.429 176.870 0.315 0.000 1.108 253 L CA 0.972 55.972 54.840 0.266 0.000 0.830 253 L CB -0.100 42.159 42.059 0.334 0.000 0.959 253 L HN 0.414 nan 8.230 nan 0.000 0.457 254 S N -3.114 112.717 115.700 0.218 0.000 2.672 254 S HA 0.392 4.861 4.470 -0.001 0.000 0.271 254 S C 0.613 175.164 174.600 -0.080 0.000 1.171 254 S CA -0.490 57.778 58.200 0.113 0.000 0.817 254 S CB 1.216 64.516 63.200 0.166 0.000 1.150 254 S HN -0.286 nan 8.310 nan 0.000 0.478 255 V N 1.520 121.249 119.914 -0.309 0.000 2.323 255 V HA 0.051 4.171 4.120 -0.001 0.000 0.244 255 V C 2.474 178.118 176.094 -0.751 0.000 1.041 255 V CA 2.413 64.463 62.300 -0.418 0.000 1.025 255 V CB -1.027 30.605 31.823 -0.319 0.000 0.656 255 V HN 0.967 nan 8.190 nan 0.000 0.451 256 G N -0.844 106.848 108.800 -1.846 0.000 2.408 256 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.217 256 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.217 256 G C 0.927 175.369 174.900 -0.763 0.000 1.150 256 G CA 0.415 44.593 45.100 -1.536 0.000 0.776 256 G HN 0.614 nan 8.290 nan 0.000 0.542 257 H N 0.087 118.968 119.070 -0.315 0.000 2.476 257 H HA 0.201 4.757 4.556 -0.001 0.000 0.256 257 H C 0.867 176.115 175.328 -0.133 0.000 1.321 257 H CA -0.160 55.800 56.048 -0.147 0.000 1.056 257 H CB -0.227 29.582 29.762 0.077 0.000 1.643 257 H HN 0.708 nan 8.280 nan 0.000 0.541 258 H N -1.182 117.882 119.070 -0.011 0.000 2.556 258 H HA 0.099 4.654 4.556 -0.001 0.000 0.268 258 H C 1.170 176.518 175.328 0.033 0.000 0.996 258 H CA -0.136 55.915 56.048 0.005 0.000 1.157 258 H CB -0.022 29.708 29.762 -0.053 0.000 1.355 258 H HN 0.208 nan 8.280 nan 0.000 0.597 259 L N 0.442 121.550 121.223 -0.191 0.000 3.905 259 L HA -0.304 4.035 4.340 -0.001 0.000 0.437 259 L C 1.519 178.407 176.870 0.031 0.000 1.152 259 L CA 0.752 55.544 54.840 -0.079 0.000 0.935 259 L CB -1.748 40.312 42.059 0.001 0.000 1.841 259 L HN 0.899 nan 8.230 nan 0.000 0.998 260 G N -1.157 107.764 108.800 0.201 0.000 2.166 260 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.260 260 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.260 260 G C 0.772 175.762 174.900 0.151 0.000 0.986 260 G CA 1.270 46.532 45.100 0.270 0.000 0.683 260 G HN 0.546 nan 8.290 nan 0.000 0.527 261 K N -0.465 120.019 120.400 0.139 0.000 3.861 261 K HA 0.581 4.901 4.320 -0.001 0.000 0.225 261 K C 0.522 177.114 176.600 -0.014 0.000 1.097 261 K CA 0.010 56.312 56.287 0.024 0.000 1.792 261 K CB 0.258 32.752 32.500 -0.009 0.000 2.642 261 K HN 0.104 nan 8.250 nan 0.000 0.702 262 S N 0.825 116.478 115.700 -0.078 0.000 2.454 262 S HA 0.396 4.865 4.470 -0.001 0.000 0.306 262 S C -0.236 174.459 174.600 0.159 0.000 1.100 262 S CA -0.656 57.496 58.200 -0.079 0.000 1.087 262 S CB 0.638 63.607 63.200 -0.385 0.000 1.019 262 S HN 0.231 nan 8.310 nan 0.000 0.480 263 I N 4.768 125.426 120.570 0.147 0.000 2.587 263 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 263 I C -2.104 174.182 176.117 0.280 0.000 1.134 263 I CA -1.745 59.659 61.300 0.174 0.000 1.410 263 I CB 0.213 38.245 38.000 0.052 0.000 1.392 263 I HN 0.301 nan 8.210 nan 0.000 0.545 264 P HA 0.015 nan 4.420 nan 0.000 0.261 264 P C -0.298 176.973 177.300 -0.048 0.000 1.203 264 P CA -0.119 62.963 63.100 -0.029 0.000 0.767 264 P CB 0.019 31.663 31.700 -0.092 0.000 0.785 265 T N 3.863 118.365 114.554 -0.086 0.000 2.819 265 T HA -0.099 4.250 4.350 -0.001 0.000 0.282 265 T C 0.522 175.204 174.700 -0.029 0.000 1.013 265 T CA 0.598 62.680 62.100 -0.030 0.000 1.159 265 T CB -0.615 68.227 68.868 -0.043 0.000 1.007 265 T HN 0.533 nan 8.240 nan 0.000 0.514 266 D N 1.624 122.030 120.400 0.009 0.000 2.708 266 D HA -0.179 4.460 4.640 -0.001 0.000 0.236 266 D C 1.072 177.378 176.300 0.011 0.000 1.146 266 D CA 0.748 54.760 54.000 0.020 0.000 0.662 266 D CB -1.175 39.635 40.800 0.017 0.000 1.059 266 D HN 0.765 nan 8.370 nan 0.000 0.428 267 N N 0.117 118.826 118.700 0.015 0.000 2.223 267 N HA -0.184 4.555 4.740 -0.001 0.000 0.185 267 N C 1.343 176.848 175.510 -0.009 0.000 1.016 267 N CA 1.415 54.471 53.050 0.010 0.000 0.863 267 N CB 0.187 38.695 38.487 0.035 0.000 0.983 267 N HN 0.178 nan 8.380 nan 0.000 0.429 268 Q N -0.829 118.994 119.800 0.040 0.000 2.319 268 Q HA 0.253 4.592 4.340 -0.001 0.000 0.202 268 Q C 1.228 177.259 176.000 0.052 0.000 0.896 268 Q CA 0.192 56.029 55.803 0.056 0.000 0.942 268 Q CB 0.841 29.679 28.738 0.167 0.000 1.083 268 Q HN 0.555 nan 8.270 nan 0.000 0.510 269 I N -0.959 119.638 120.570 0.044 0.000 3.812 269 I HA 0.060 4.230 4.170 -0.001 0.000 0.292 269 I C 0.205 176.344 176.117 0.035 0.000 1.206 269 I CA 0.176 61.504 61.300 0.047 0.000 1.370 269 I CB 0.636 38.677 38.000 0.067 0.000 1.328 269 I HN -0.201 nan 8.210 nan 0.000 0.453 270 K N 1.637 122.052 120.400 0.026 0.000 2.156 270 K HA 0.656 4.976 4.320 -0.001 0.000 0.250 270 K C -0.299 176.307 176.600 0.010 0.000 0.955 270 K CA -0.517 55.782 56.287 0.019 0.000 0.855 270 K CB 1.496 34.003 32.500 0.013 0.000 1.101 270 K HN 0.080 nan 8.250 nan 0.000 0.434 271 A N 0.000 122.829 122.820 0.016 0.000 2.254 271 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 271 A CA 0.000 52.047 52.037 0.017 0.000 0.836 271 A CB 0.000 19.015 19.000 0.025 0.000 0.831 271 A HN 0.000 nan 8.150 nan 0.000 0.486