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 3i21_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 Q N 0.086 119.882 119.800 -0.008 0.000 2.133 2 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 2 Q C 0.586 176.573 176.000 -0.020 0.000 0.991 2 Q CA 1.144 56.937 55.803 -0.017 0.000 0.867 2 Q CB 0.014 28.734 28.738 -0.031 0.000 0.911 2 Q HN 0.465 nan 8.270 nan 0.000 0.417 3 K N 0.106 120.496 120.400 -0.017 0.000 2.267 3 K HA 0.471 4.791 4.320 -0.000 0.000 0.246 3 K C -1.053 175.531 176.600 -0.027 0.000 0.954 3 K CA -0.474 55.791 56.287 -0.037 0.000 0.824 3 K CB 2.900 35.374 32.500 -0.042 0.000 1.167 3 K HN -0.148 nan 8.250 nan 0.000 0.431 4 V N 2.394 122.271 119.914 -0.061 0.000 2.617 4 V HA 0.103 4.223 4.120 -0.000 0.000 0.298 4 V C -0.267 175.796 176.094 -0.051 0.000 1.048 4 V CA -0.516 61.761 62.300 -0.039 0.000 0.964 4 V CB 1.273 33.064 31.823 -0.054 0.000 1.004 4 V HN 0.749 nan 8.190 nan 0.000 0.466 5 H N 8.243 127.242 119.070 -0.119 0.000 3.191 5 H HA 0.103 4.659 4.556 0.000 0.000 0.261 5 H C -1.598 173.622 175.328 -0.181 0.000 1.013 5 H CA -0.828 55.114 56.048 -0.177 0.000 1.457 5 H CB 1.341 31.041 29.762 -0.103 0.000 1.535 5 H HN 0.571 nan 8.280 nan 0.000 0.518 6 P HA -0.227 nan 4.420 nan 0.000 0.213 6 P C 1.373 178.491 177.300 -0.304 0.000 1.170 6 P CA 1.319 64.224 63.100 -0.325 0.000 0.902 6 P CB 0.363 31.913 31.700 -0.251 0.000 0.789 7 N N 0.151 118.561 118.700 -0.483 0.000 2.094 7 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 7 N C 2.085 177.544 175.510 -0.085 0.000 1.023 7 N CA 2.215 55.123 53.050 -0.237 0.000 0.857 7 N CB -1.186 37.217 38.487 -0.140 0.000 1.013 7 N HN 0.137 nan 8.380 nan 0.000 0.426 8 G N 0.146 109.038 108.800 0.153 0.000 2.404 8 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 8 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 8 G C 1.583 176.469 174.900 -0.024 0.000 1.174 8 G CA 0.806 46.011 45.100 0.174 0.000 0.780 8 G HN 0.384 nan 8.290 nan 0.000 0.537 9 I N 0.750 121.299 120.570 -0.035 0.000 2.142 9 I HA -0.070 4.100 4.170 -0.000 0.000 0.240 9 I C 2.453 178.522 176.117 -0.080 0.000 1.078 9 I CA 1.151 62.418 61.300 -0.056 0.000 1.343 9 I CB -0.147 37.814 38.000 -0.065 0.000 1.046 9 I HN 0.016 nan 8.210 nan 0.000 0.405 10 R N 0.278 120.721 120.500 -0.094 0.000 2.343 10 R HA 0.033 4.373 4.340 -0.000 0.000 0.202 10 R C 1.972 178.186 176.300 -0.142 0.000 1.023 10 R CA 0.178 56.227 56.100 -0.085 0.000 1.084 10 R CB -0.422 29.841 30.300 -0.062 0.000 0.956 10 R HN 0.449 nan 8.270 nan 0.000 0.478 11 L N -0.365 120.712 121.223 -0.242 0.000 1.989 11 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 11 L C 2.443 179.047 176.870 -0.443 0.000 1.071 11 L CA 1.701 56.218 54.840 -0.539 0.000 0.749 11 L CB -0.722 40.858 42.059 -0.798 0.000 0.890 11 L HN 0.353 nan 8.230 nan 0.000 0.431 12 G N -0.168 108.563 108.800 -0.114 0.000 2.498 12 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.219 12 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.219 12 G C 0.742 175.720 174.900 0.130 0.000 1.119 12 G CA 0.275 45.485 45.100 0.182 0.000 0.766 12 G HN 0.218 nan 8.290 nan 0.000 0.552 13 I N 0.539 121.129 120.570 0.034 0.000 2.476 13 I HA 0.262 4.432 4.170 -0.000 0.000 0.281 13 I C 0.231 176.359 176.117 0.018 0.000 1.040 13 I CA -0.948 60.375 61.300 0.038 0.000 1.094 13 I CB 1.173 39.188 38.000 0.025 0.000 1.219 13 I HN -0.089 nan 8.210 nan 0.000 0.450 14 V N 3.824 123.762 119.914 0.040 0.000 5.925 14 V HA -0.263 3.857 4.120 -0.000 0.000 0.321 14 V C 0.042 176.140 176.094 0.007 0.000 0.499 14 V CA 1.055 63.373 62.300 0.029 0.000 0.667 14 V CB -2.116 29.722 31.823 0.024 0.000 0.336 14 V HN 0.998 nan 8.190 nan 0.000 1.132 15 K N 0.348 120.751 120.400 0.005 0.000 2.610 15 K HA 0.624 4.944 4.320 -0.000 0.000 0.267 15 K C -3.009 173.578 176.600 -0.022 0.000 0.943 15 K CA -0.819 55.446 56.287 -0.037 0.000 0.862 15 K CB 2.838 35.275 32.500 -0.106 0.000 1.376 15 K HN 0.163 nan 8.250 nan 0.000 0.412 16 P HA 0.356 nan 4.420 nan 0.000 0.287 16 P C -0.284 177.101 177.300 0.142 0.000 1.279 16 P CA -0.685 62.536 63.100 0.201 0.000 0.867 16 P CB 0.912 32.701 31.700 0.148 0.000 1.127 17 W N 0.942 122.246 121.300 0.007 0.000 1.779 17 W HA 0.150 4.811 4.660 -0.000 0.000 0.531 17 W C 1.248 177.776 176.519 0.015 0.000 2.111 17 W CA -0.102 57.247 57.345 0.006 0.000 2.396 17 W CB 0.040 29.488 29.460 -0.021 0.000 1.997 17 W HN 0.461 nan 8.180 nan 0.000 0.791 18 N N -1.665 117.214 118.700 0.298 0.000 2.372 18 N HA -0.027 4.713 4.740 -0.000 0.000 0.242 18 N C -0.033 175.597 175.510 0.200 0.000 1.124 18 N CA 0.022 53.188 53.050 0.194 0.000 0.824 18 N CB 0.441 39.014 38.487 0.144 0.000 1.468 18 N HN -0.062 nan 8.380 nan 0.000 0.470 19 S N 0.895 116.701 115.700 0.176 0.000 3.208 19 S HA 0.069 4.539 4.470 -0.000 0.000 0.195 19 S C 0.268 174.748 174.600 -0.201 0.000 1.394 19 S CA -0.095 58.172 58.200 0.111 0.000 1.127 19 S CB 0.426 63.654 63.200 0.047 0.000 1.282 19 S HN 0.130 nan 8.310 nan 0.000 0.513 20 T N 3.980 118.552 114.554 0.030 0.000 4.320 20 T HA 0.152 4.502 4.350 -0.000 0.000 0.221 20 T C 0.160 174.868 174.700 0.014 0.000 0.896 20 T CA -0.430 61.617 62.100 -0.089 0.000 0.928 20 T CB -0.579 68.294 68.868 0.008 0.000 1.369 20 T HN 0.685 nan 8.240 nan 0.000 0.836 21 W N 1.439 122.750 121.300 0.019 0.000 3.459 21 W HA 0.721 5.381 4.660 -0.000 0.000 0.340 21 W C -1.353 175.252 176.519 0.144 0.000 1.275 21 W CA -1.717 55.667 57.345 0.064 0.000 0.985 21 W CB 0.524 30.016 29.460 0.053 0.000 1.745 21 W HN 0.163 nan 8.180 nan 0.000 0.627 22 F N 0.629 120.925 119.950 0.577 0.000 2.613 22 F HA 0.735 5.262 4.527 -0.000 0.000 0.310 22 F C -0.946 175.212 175.800 0.597 0.000 1.085 22 F CA -0.741 57.478 58.000 0.365 0.000 0.945 22 F CB 1.572 40.645 39.000 0.122 0.000 1.298 22 F HN 0.757 nan 8.300 nan 0.000 0.455 23 A N 3.505 125.821 122.820 -0.840 0.000 2.524 23 A HA 0.656 4.976 4.320 -0.000 0.000 0.303 23 A C -1.419 175.627 177.584 -0.896 0.000 1.195 23 A CA -0.774 50.883 52.037 -0.632 0.000 0.651 23 A CB 1.057 20.221 19.000 0.273 0.000 1.323 23 A HN 0.729 nan 8.150 nan 0.000 0.479 24 N N -1.200 117.293 118.700 -0.346 0.000 2.636 24 N HA 0.467 5.207 4.740 -0.000 0.000 0.268 24 N C 0.393 175.854 175.510 -0.081 0.000 1.372 24 N CA 0.898 53.825 53.050 -0.206 0.000 0.852 24 N CB 0.058 38.495 38.487 -0.083 0.000 1.335 24 N HN 0.580 nan 8.380 nan 0.000 0.386 25 T N 0.163 114.712 114.554 -0.009 0.000 3.058 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.278 25 T C 0.731 175.472 174.700 0.068 0.000 0.974 25 T CA -0.106 62.019 62.100 0.042 0.000 0.893 25 T CB 0.816 69.690 68.868 0.011 0.000 1.138 25 T HN 0.109 nan 8.240 nan 0.000 0.529 26 K N 1.980 122.409 120.400 0.048 0.000 2.404 26 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 26 K C 1.165 177.788 176.600 0.039 0.000 1.023 26 K CA 0.478 56.788 56.287 0.037 0.000 1.094 26 K CB 0.449 32.961 32.500 0.020 0.000 0.841 26 K HN 0.514 nan 8.250 nan 0.000 0.523 27 E N -1.674 118.566 120.200 0.068 0.000 2.321 27 E HA -0.057 4.293 4.350 -0.000 0.000 0.158 27 E C 0.951 177.599 176.600 0.080 0.000 0.877 27 E CA -0.245 56.180 56.400 0.042 0.000 1.344 27 E CB -1.205 28.491 29.700 -0.005 0.000 1.630 27 E HN 0.023 nan 8.360 nan 0.000 0.669 28 F N 3.264 123.224 119.950 0.015 0.000 2.126 28 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 28 F C 2.277 178.151 175.800 0.123 0.000 1.096 28 F CA 2.521 60.577 58.000 0.093 0.000 1.255 28 F CB -0.357 38.690 39.000 0.079 0.000 0.997 28 F HN 0.137 nan 8.300 nan 0.000 0.479 29 A N -0.003 122.817 122.820 0.001 0.000 1.978 29 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 29 A C 1.750 179.277 177.584 -0.096 0.000 1.170 29 A CA 2.214 54.204 52.037 -0.077 0.000 0.636 29 A CB -1.089 17.932 19.000 0.035 0.000 0.810 29 A HN 0.528 nan 8.150 nan 0.000 0.448 30 D N -0.475 119.880 120.400 -0.074 0.000 2.162 30 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 30 D C 1.520 177.726 176.300 -0.156 0.000 0.967 30 D CA 1.118 55.066 54.000 -0.085 0.000 0.840 30 D CB -0.378 40.382 40.800 -0.066 0.000 0.972 30 D HN 0.625 nan 8.370 nan 0.000 0.482 31 N N -0.109 118.457 118.700 -0.224 0.000 2.550 31 N HA 0.036 4.776 4.740 -0.000 0.000 0.186 31 N C 1.199 176.524 175.510 -0.309 0.000 1.110 31 N CA 0.100 52.903 53.050 -0.412 0.000 0.912 31 N CB 0.316 38.375 38.487 -0.712 0.000 0.968 31 N HN 0.172 nan 8.380 nan 0.000 0.448 32 L N -0.231 120.860 121.223 -0.220 0.000 2.262 32 L HA 0.003 4.343 4.340 -0.000 0.000 0.197 32 L C 2.075 178.872 176.870 -0.122 0.000 1.073 32 L CA 0.496 55.200 54.840 -0.226 0.000 0.800 32 L CB -0.429 41.546 42.059 -0.141 0.000 0.987 32 L HN -0.001 nan 8.230 nan 0.000 0.470 33 D N 0.698 121.140 120.400 0.070 0.000 2.127 33 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 33 D C 2.238 178.578 176.300 0.066 0.000 1.000 33 D CA 2.223 56.315 54.000 0.153 0.000 0.839 33 D CB -0.035 40.797 40.800 0.053 0.000 0.955 33 D HN 0.290 nan 8.370 nan 0.000 0.446 34 S N -0.156 115.514 115.700 -0.049 0.000 2.359 34 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 34 S C 1.930 176.472 174.600 -0.097 0.000 1.038 34 S CA 1.816 59.967 58.200 -0.082 0.000 1.051 34 S CB -1.032 62.087 63.200 -0.135 0.000 0.944 34 S HN 0.245 nan 8.310 nan 0.000 0.433 35 D N 0.586 120.867 120.400 -0.198 0.000 2.220 35 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 35 D C 1.280 177.449 176.300 -0.218 0.000 1.001 35 D CA 1.351 55.204 54.000 -0.245 0.000 0.875 35 D CB -0.297 40.311 40.800 -0.321 0.000 0.921 35 D HN 0.506 nan 8.370 nan 0.000 0.454 36 F N 0.109 120.072 119.950 0.022 0.000 2.473 36 F HA 0.138 4.665 4.527 -0.000 0.000 0.294 36 F C 2.202 178.012 175.800 0.016 0.000 1.103 36 F CA 0.299 58.314 58.000 0.026 0.000 1.442 36 F CB -0.098 38.910 39.000 0.013 0.000 1.097 36 F HN -0.201 nan 8.300 nan 0.000 0.547 37 K N 0.622 121.114 120.400 0.154 0.000 2.032 37 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 37 K C 2.392 179.038 176.600 0.078 0.000 1.048 37 K CA 1.786 58.111 56.287 0.064 0.000 0.927 37 K CB -1.124 31.367 32.500 -0.015 0.000 0.712 37 K HN 0.340 nan 8.250 nan 0.000 0.441 38 V N 0.024 119.984 119.914 0.076 0.000 2.358 38 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 38 V C 2.210 178.396 176.094 0.154 0.000 1.047 38 V CA 1.466 63.836 62.300 0.116 0.000 1.035 38 V CB -0.449 31.415 31.823 0.069 0.000 0.658 38 V HN 0.164 nan 8.190 nan 0.000 0.452 39 R N 0.068 120.653 120.500 0.141 0.000 2.091 39 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 39 R C 2.518 178.911 176.300 0.155 0.000 1.136 39 R CA 1.956 58.145 56.100 0.148 0.000 0.959 39 R CB -0.636 29.773 30.300 0.181 0.000 0.856 39 R HN 0.609 nan 8.270 nan 0.000 0.437 40 Q N -0.447 119.454 119.800 0.168 0.000 2.297 40 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 40 Q C 1.140 177.279 176.000 0.231 0.000 0.981 40 Q CA 1.611 57.508 55.803 0.157 0.000 0.876 40 Q CB -0.072 28.738 28.738 0.121 0.000 0.921 40 Q HN 0.579 nan 8.270 nan 0.000 0.446 41 Y N -1.876 118.449 120.300 0.041 0.000 2.314 41 Y HA -0.011 4.539 4.550 0.000 0.000 0.294 41 Y C 1.623 177.539 175.900 0.027 0.000 1.139 41 Y CA -0.103 58.014 58.100 0.028 0.000 1.162 41 Y CB 0.308 38.781 38.460 0.022 0.000 1.121 41 Y HN 0.034 nan 8.280 nan 0.000 0.529 42 L N 0.661 121.959 121.223 0.125 0.000 2.129 42 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 42 L C 2.439 179.317 176.870 0.013 0.000 1.087 42 L CA 2.600 57.462 54.840 0.036 0.000 0.757 42 L CB -1.641 40.456 42.059 0.064 0.000 0.896 42 L HN 0.481 nan 8.230 nan 0.000 0.434 43 T N -3.342 111.239 114.554 0.044 0.000 2.668 43 T HA -0.178 4.172 4.350 -0.000 0.000 0.258 43 T C 1.946 176.651 174.700 0.007 0.000 1.051 43 T CA 0.448 62.567 62.100 0.032 0.000 1.155 43 T CB -0.314 68.585 68.868 0.052 0.000 0.864 43 T HN -0.027 nan 8.240 nan 0.000 0.413 44 K N 1.516 121.927 120.400 0.019 0.000 2.293 44 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 44 K C 2.038 178.598 176.600 -0.067 0.000 1.045 44 K CA 1.538 57.824 56.287 -0.002 0.000 0.933 44 K CB -0.161 32.364 32.500 0.042 0.000 0.736 44 K HN 0.664 nan 8.250 nan 0.000 0.463 45 E N -0.295 119.832 120.200 -0.122 0.000 2.052 45 E HA 0.040 4.390 4.350 -0.000 0.000 0.192 45 E C 1.394 177.945 176.600 -0.081 0.000 0.958 45 E CA 0.106 56.414 56.400 -0.152 0.000 0.835 45 E CB 0.003 29.551 29.700 -0.253 0.000 0.811 45 E HN 0.121 nan 8.360 nan 0.000 0.462 46 L N 1.980 123.168 121.223 -0.058 0.000 2.798 46 L HA 0.051 4.391 4.340 -0.000 0.000 0.254 46 L C 1.681 178.541 176.870 -0.016 0.000 1.176 46 L CA -0.495 54.327 54.840 -0.030 0.000 0.991 46 L CB -0.741 41.310 42.059 -0.014 0.000 1.225 46 L HN 0.182 nan 8.230 nan 0.000 0.420 47 A N 1.084 123.892 122.820 -0.019 0.000 1.844 47 A HA -0.268 4.052 4.320 -0.000 0.000 0.214 47 A C 2.295 179.877 177.584 -0.004 0.000 1.217 47 A CA 1.873 53.906 52.037 -0.006 0.000 0.644 47 A CB -0.467 18.530 19.000 -0.006 0.000 0.850 47 A HN 0.427 nan 8.150 nan 0.000 0.456 48 K N -0.183 120.213 120.400 -0.006 0.000 2.366 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 48 K C 1.588 178.186 176.600 -0.004 0.000 1.045 48 K CA 1.094 57.378 56.287 -0.004 0.000 0.934 48 K CB -0.344 32.153 32.500 -0.006 0.000 0.746 48 K HN 0.451 nan 8.250 nan 0.000 0.470 49 A N 0.574 123.391 122.820 -0.005 0.000 2.255 49 A HA 0.023 4.343 4.320 -0.000 0.000 0.206 49 A C 0.180 177.765 177.584 0.002 0.000 1.193 49 A CA 0.729 52.764 52.037 -0.003 0.000 0.794 49 A CB -0.275 18.721 19.000 -0.006 0.000 0.794 49 A HN 0.295 nan 8.150 nan 0.000 0.481 50 S N -1.212 114.489 115.700 0.002 0.000 3.527 50 S HA -0.131 4.339 4.470 -0.000 0.000 0.409 50 S C -0.124 174.484 174.600 0.012 0.000 0.900 50 S CA 0.608 58.811 58.200 0.005 0.000 1.320 50 S CB -1.918 61.285 63.200 0.004 0.000 0.915 50 S HN 1.241 nan 8.310 nan 0.000 0.575 51 V N 2.030 121.953 119.914 0.015 0.000 2.567 51 V HA 0.668 4.788 4.120 -0.000 0.000 0.289 51 V C 0.833 176.946 176.094 0.032 0.000 1.049 51 V CA 0.192 62.509 62.300 0.029 0.000 0.969 51 V CB 2.047 33.889 31.823 0.030 0.000 0.995 51 V HN 0.711 nan 8.190 nan 0.000 0.471 52 S N 5.341 121.072 115.700 0.052 0.000 3.161 52 S HA 0.443 4.913 4.470 -0.000 0.000 0.214 52 S C 0.205 174.833 174.600 0.046 0.000 1.105 52 S CA -0.267 57.958 58.200 0.042 0.000 1.369 52 S CB 0.121 63.354 63.200 0.054 0.000 0.959 52 S HN 0.992 nan 8.310 nan 0.000 0.572 53 R N 0.957 121.474 120.500 0.028 0.000 2.801 53 R HA 0.479 4.819 4.340 -0.000 0.000 0.273 53 R C -0.419 175.934 176.300 0.088 0.000 1.080 53 R CA -0.142 55.971 56.100 0.021 0.000 1.197 53 R CB 0.137 30.401 30.300 -0.061 0.000 1.109 53 R HN 0.603 nan 8.270 nan 0.000 0.535 54 I N 2.281 122.910 120.570 0.098 0.000 2.649 54 I HA 0.187 4.357 4.170 -0.000 0.000 0.275 54 I C -0.771 175.430 176.117 0.139 0.000 1.180 54 I CA -1.130 60.252 61.300 0.137 0.000 1.049 54 I CB 1.399 39.466 38.000 0.111 0.000 1.234 54 I HN 0.667 nan 8.210 nan 0.000 0.506 55 V N 5.141 125.158 119.914 0.172 0.000 2.811 55 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 55 V C 0.048 176.237 176.094 0.160 0.000 1.063 55 V CA 0.028 62.429 62.300 0.168 0.000 1.088 55 V CB 1.146 33.082 31.823 0.188 0.000 0.982 55 V HN 0.530 nan 8.190 nan 0.000 0.485 56 I N 2.864 123.541 120.570 0.180 0.000 2.647 56 I HA 0.624 4.794 4.170 -0.000 0.000 0.295 56 I C -0.563 175.704 176.117 0.249 0.000 1.078 56 I CA -0.568 60.831 61.300 0.165 0.000 1.048 56 I CB 2.349 40.424 38.000 0.126 0.000 1.239 56 I HN 0.732 nan 8.210 nan 0.000 0.421 57 E N 5.100 125.391 120.200 0.153 0.000 2.265 57 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 57 E C -1.279 175.334 176.600 0.021 0.000 0.889 57 E CA -0.869 55.635 56.400 0.173 0.000 0.789 57 E CB 2.025 31.812 29.700 0.144 0.000 1.221 57 E HN 0.517 nan 8.360 nan 0.000 0.414 58 R N 2.909 123.358 120.500 -0.086 0.000 2.332 58 R HA 0.344 4.684 4.340 -0.000 0.000 0.306 58 R C -2.273 173.984 176.300 -0.072 0.000 1.117 58 R CA -1.483 54.496 56.100 -0.200 0.000 1.108 58 R CB 0.507 30.505 30.300 -0.504 0.000 1.126 58 R HN 0.262 nan 8.270 nan 0.000 0.548 59 P HA -0.003 nan 4.420 nan 0.000 0.330 59 P C -0.289 177.016 177.300 0.007 0.000 1.434 59 P CA -0.206 62.913 63.100 0.033 0.000 0.873 59 P CB 0.244 31.961 31.700 0.028 0.000 2.146 60 A N 0.098 122.924 122.820 0.011 0.000 2.343 60 A HA 0.222 4.542 4.320 -0.000 0.000 0.305 60 A C 0.434 178.007 177.584 -0.019 0.000 1.308 60 A CA -0.400 51.637 52.037 0.001 0.000 0.949 60 A CB -0.601 18.406 19.000 0.012 0.000 1.148 60 A HN 0.363 nan 8.150 nan 0.000 0.545 61 K N 0.394 120.771 120.400 -0.037 0.000 3.100 61 K HA -0.175 4.145 4.320 -0.000 0.000 0.261 61 K C 0.154 176.727 176.600 -0.045 0.000 0.920 61 K CA 1.442 57.701 56.287 -0.047 0.000 0.683 61 K CB -1.734 30.746 32.500 -0.033 0.000 1.349 61 K HN 0.935 nan 8.250 nan 0.000 0.473 62 S N -0.522 115.146 115.700 -0.053 0.000 2.638 62 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 62 S C -1.459 173.103 174.600 -0.063 0.000 1.157 62 S CA -0.931 57.242 58.200 -0.045 0.000 0.826 62 S CB 2.073 65.259 63.200 -0.023 0.000 1.139 62 S HN 0.316 nan 8.310 nan 0.000 0.474 63 I N 2.757 123.297 120.570 -0.050 0.000 2.627 63 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 63 I C 0.513 176.617 176.117 -0.022 0.000 1.202 63 I CA -0.567 60.699 61.300 -0.057 0.000 1.050 63 I CB 1.410 39.356 38.000 -0.090 0.000 1.264 63 I HN 0.806 nan 8.210 nan 0.000 0.429 64 R N 4.042 124.542 120.500 -0.001 0.000 2.066 64 R HA 0.159 4.499 4.340 -0.000 0.000 0.224 64 R C 0.237 176.552 176.300 0.025 0.000 1.122 64 R CA 0.747 56.857 56.100 0.017 0.000 0.974 64 R CB -0.000 30.320 30.300 0.033 0.000 0.871 64 R HN 0.556 nan 8.270 nan 0.000 0.435 65 V N 2.768 122.706 119.914 0.039 0.000 5.702 65 V HA -0.192 3.928 4.120 -0.000 0.000 0.268 65 V C -0.454 175.670 176.094 0.050 0.000 0.689 65 V CA 1.003 63.333 62.300 0.050 0.000 0.965 65 V CB -1.964 29.879 31.823 0.033 0.000 1.107 65 V HN 0.349 nan 8.190 nan 0.000 0.434 66 T N 6.094 120.690 114.554 0.070 0.000 2.749 66 T HA 0.542 4.892 4.350 -0.000 0.000 0.295 66 T C 0.258 175.003 174.700 0.074 0.000 0.936 66 T CA -0.403 61.723 62.100 0.043 0.000 1.060 66 T CB 0.985 69.877 68.868 0.039 0.000 0.904 66 T HN 0.431 nan 8.240 nan 0.000 0.500 67 I N 4.492 125.075 120.570 0.021 0.000 2.297 67 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 67 I C 0.809 176.933 176.117 0.010 0.000 1.033 67 I CA -0.565 60.769 61.300 0.057 0.000 1.253 67 I CB 0.125 38.147 38.000 0.037 0.000 1.396 67 I HN 0.569 nan 8.210 nan 0.000 0.476 68 H N 4.349 123.437 119.070 0.030 0.000 2.646 68 H HA 0.404 4.960 4.556 -0.000 0.000 0.325 68 H C 0.067 175.406 175.328 0.018 0.000 1.075 68 H CA 0.249 56.312 56.048 0.024 0.000 1.421 68 H CB 1.914 31.693 29.762 0.028 0.000 1.461 68 H HN 0.539 nan 8.280 nan 0.000 0.525 69 T N 0.356 114.966 114.554 0.093 0.000 2.786 69 T HA 0.392 4.742 4.350 -0.000 0.000 0.316 69 T C 0.480 175.203 174.700 0.038 0.000 1.503 69 T CA 0.150 62.285 62.100 0.058 0.000 1.019 69 T CB 1.286 70.173 68.868 0.033 0.000 1.415 69 T HN 0.613 nan 8.240 nan 0.000 0.496 70 A N 1.820 124.656 122.820 0.028 0.000 1.878 70 A HA 0.294 4.614 4.320 -0.000 0.000 0.213 70 A C 1.083 178.673 177.584 0.011 0.000 1.192 70 A CA 0.602 52.651 52.037 0.020 0.000 0.619 70 A CB -0.041 18.968 19.000 0.015 0.000 0.837 70 A HN 0.665 nan 8.150 nan 0.000 0.446 71 R N 0.424 120.928 120.500 0.007 0.000 2.937 71 R HA 0.213 4.553 4.340 -0.000 0.000 0.264 71 R C -2.094 174.206 176.300 -0.001 0.000 1.334 71 R CA -1.677 54.424 56.100 0.002 0.000 1.516 71 R CB 0.580 30.880 30.300 0.001 0.000 1.187 71 R HN 0.353 nan 8.270 nan 0.000 0.609 72 P HA -0.189 nan 4.420 nan 0.000 0.219 72 P C 1.383 178.678 177.300 -0.007 0.000 1.146 72 P CA 1.239 64.335 63.100 -0.007 0.000 0.808 72 P CB 0.328 32.021 31.700 -0.011 0.000 0.779 73 G N 1.341 110.138 108.800 -0.006 0.000 2.586 73 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 73 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 73 G C 1.495 176.391 174.900 -0.007 0.000 1.216 73 G CA 0.654 45.750 45.100 -0.006 0.000 0.786 73 G HN 0.365 nan 8.290 nan 0.000 0.583 74 I N 0.661 121.227 120.570 -0.007 0.000 3.241 74 I HA -0.012 4.158 4.170 -0.000 0.000 0.280 74 I C 1.910 178.021 176.117 -0.011 0.000 1.320 74 I CA 0.224 61.519 61.300 -0.008 0.000 1.413 74 I CB 0.159 38.154 38.000 -0.008 0.000 1.060 74 I HN 0.079 nan 8.210 nan 0.000 0.500 75 V N 0.532 120.440 119.914 -0.010 0.000 2.788 75 V HA -0.028 4.092 4.120 -0.000 0.000 0.241 75 V C 1.874 177.961 176.094 -0.012 0.000 1.083 75 V CA 0.975 63.268 62.300 -0.012 0.000 1.103 75 V CB 0.385 32.201 31.823 -0.011 0.000 0.800 75 V HN 0.229 nan 8.190 nan 0.000 0.476 76 I N -0.512 120.052 120.570 -0.011 0.000 3.233 76 I HA 0.326 4.496 4.170 -0.000 0.000 0.228 76 I C 2.235 178.347 176.117 -0.009 0.000 1.039 76 I CA 1.197 62.492 61.300 -0.010 0.000 1.455 76 I CB -1.014 36.981 38.000 -0.009 0.000 1.311 76 I HN 0.394 nan 8.210 nan 0.000 0.437 77 G N 1.311 110.106 108.800 -0.008 0.000 3.581 77 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.336 77 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.336 77 G C 0.884 175.780 174.900 -0.006 0.000 1.259 77 G CA 0.726 45.822 45.100 -0.007 0.000 1.001 77 G HN 0.430 nan 8.290 nan 0.000 0.662 78 K N 1.847 122.243 120.400 -0.007 0.000 2.686 78 K HA 0.266 4.586 4.320 -0.000 0.000 0.244 78 K C 0.158 176.755 176.600 -0.006 0.000 1.262 78 K CA 0.489 56.772 56.287 -0.006 0.000 1.199 78 K CB -0.647 31.849 32.500 -0.006 0.000 1.428 78 K HN 0.378 nan 8.250 nan 0.000 0.247 79 K N 0.370 120.767 120.400 -0.006 0.000 3.311 79 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 79 K C 0.593 177.190 176.600 -0.006 0.000 0.927 79 K CA 0.849 57.133 56.287 -0.005 0.000 0.706 79 K CB -1.854 30.643 32.500 -0.004 0.000 1.418 79 K HN 0.888 nan 8.250 nan 0.000 0.459 80 G N -0.551 108.245 108.800 -0.007 0.000 2.162 80 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.260 80 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.260 80 G C 0.768 175.664 174.900 -0.007 0.000 0.976 80 G CA 0.433 45.529 45.100 -0.007 0.000 0.655 80 G HN 0.474 nan 8.290 nan 0.000 0.533 81 E N 0.647 120.843 120.200 -0.007 0.000 2.153 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 81 E C 1.577 178.172 176.600 -0.009 0.000 0.988 81 E CA 1.703 58.099 56.400 -0.007 0.000 0.811 81 E CB -0.105 29.591 29.700 -0.007 0.000 0.746 81 E HN 0.607 nan 8.360 nan 0.000 0.466 82 D N -0.143 120.251 120.400 -0.011 0.000 2.305 82 D HA -0.090 4.550 4.640 -0.000 0.000 0.206 82 D C 1.902 178.192 176.300 -0.016 0.000 0.974 82 D CA 0.879 54.870 54.000 -0.015 0.000 0.871 82 D CB 0.088 40.879 40.800 -0.016 0.000 0.947 82 D HN 0.248 nan 8.370 nan 0.000 0.516 83 V N -0.701 119.206 119.914 -0.012 0.000 3.461 83 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 83 V C 1.820 177.910 176.094 -0.007 0.000 1.186 83 V CA 0.988 63.282 62.300 -0.010 0.000 1.154 83 V CB 0.066 31.884 31.823 -0.009 0.000 0.802 83 V HN -0.063 nan 8.190 nan 0.000 0.474 84 E N 1.239 121.435 120.200 -0.007 0.000 2.122 84 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 84 E C 1.676 178.274 176.600 -0.002 0.000 0.977 84 E CA 0.716 57.115 56.400 -0.003 0.000 0.820 84 E CB -0.089 29.609 29.700 -0.003 0.000 0.770 84 E HN 0.565 nan 8.360 nan 0.000 0.462 85 K N 0.683 121.077 120.400 -0.009 0.000 2.574 85 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 85 K C 1.789 178.376 176.600 -0.021 0.000 1.035 85 K CA 0.398 56.676 56.287 -0.015 0.000 0.982 85 K CB 0.200 32.684 32.500 -0.026 0.000 0.795 85 K HN 0.305 nan 8.250 nan 0.000 0.491 86 L N -1.409 119.807 121.223 -0.011 0.000 2.624 86 L HA 0.133 4.473 4.340 -0.000 0.000 0.222 86 L C 2.167 179.048 176.870 0.018 0.000 1.046 86 L CA -0.190 54.647 54.840 -0.005 0.000 0.872 86 L CB -0.202 41.850 42.059 -0.011 0.000 1.190 86 L HN -0.038 nan 8.230 nan 0.000 0.487 87 R N 1.111 121.618 120.500 0.011 0.000 2.325 87 R HA -0.192 4.148 4.340 -0.000 0.000 0.208 87 R C 2.182 178.495 176.300 0.021 0.000 1.043 87 R CA 1.691 57.798 56.100 0.013 0.000 0.829 87 R CB -0.408 29.896 30.300 0.006 0.000 0.763 87 R HN 0.011 nan 8.270 nan 0.000 0.446 88 K N 1.181 121.592 120.400 0.018 0.000 2.281 88 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 88 K C 1.884 178.506 176.600 0.036 0.000 1.046 88 K CA 1.176 57.475 56.287 0.020 0.000 0.938 88 K CB -0.088 32.421 32.500 0.014 0.000 0.737 88 K HN 0.114 nan 8.250 nan 0.000 0.458 89 V N 1.191 121.137 119.914 0.054 0.000 2.343 89 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 89 V C 2.434 178.605 176.094 0.128 0.000 1.051 89 V CA 1.851 64.213 62.300 0.104 0.000 1.036 89 V CB -0.336 31.561 31.823 0.123 0.000 0.654 89 V HN 0.366 nan 8.190 nan 0.000 0.451 90 V N -1.701 118.277 119.914 0.108 0.000 2.992 90 V HA 0.264 4.384 4.120 -0.000 0.000 0.250 90 V C 2.256 178.371 176.094 0.034 0.000 1.090 90 V CA 1.216 63.573 62.300 0.096 0.000 1.101 90 V CB -0.480 31.402 31.823 0.099 0.000 0.743 90 V HN 0.325 nan 8.190 nan 0.000 0.468 91 A N 0.091 122.925 122.820 0.023 0.000 2.216 91 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 91 A C 1.782 179.362 177.584 -0.006 0.000 1.160 91 A CA 1.879 53.917 52.037 0.002 0.000 0.725 91 A CB -0.590 18.411 19.000 0.002 0.000 0.784 91 A HN 0.651 nan 8.150 nan 0.000 0.472 92 D N -1.244 119.157 120.400 0.002 0.000 2.431 92 D HA 0.032 4.672 4.640 -0.000 0.000 0.235 92 D C 1.410 177.694 176.300 -0.026 0.000 0.980 92 D CA 0.237 54.232 54.000 -0.008 0.000 0.912 92 D CB -0.045 40.757 40.800 0.004 0.000 1.056 92 D HN 0.182 nan 8.370 nan 0.000 0.494 93 I N 0.443 120.995 120.570 -0.031 0.000 3.001 93 I HA 0.090 4.260 4.170 -0.000 0.000 0.268 93 I C 1.698 177.775 176.117 -0.068 0.000 1.267 93 I CA 0.580 61.838 61.300 -0.069 0.000 1.472 93 I CB -0.178 37.746 38.000 -0.127 0.000 1.089 93 I HN 0.040 nan 8.210 nan 0.000 0.468 94 A N -0.786 122.001 122.820 -0.054 0.000 2.030 94 A HA 0.479 4.799 4.320 -0.000 0.000 0.215 94 A C 2.070 179.610 177.584 -0.074 0.000 1.164 94 A CA 0.898 52.893 52.037 -0.071 0.000 0.697 94 A CB -0.472 18.486 19.000 -0.071 0.000 0.827 94 A HN 0.554 nan 8.150 nan 0.000 0.457 95 G N -1.353 107.413 108.800 -0.057 0.000 2.956 95 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.210 95 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.210 95 G C 0.700 175.571 174.900 -0.048 0.000 1.316 95 G CA 0.558 45.627 45.100 -0.052 0.000 0.819 95 G HN 1.758 nan 8.290 nan 0.000 0.544 96 V N -0.058 119.821 119.914 -0.058 0.000 2.973 96 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 96 V C -2.070 173.999 176.094 -0.042 0.000 1.066 96 V CA -1.926 60.343 62.300 -0.052 0.000 1.021 96 V CB 1.159 32.942 31.823 -0.066 0.000 1.076 96 V HN 0.250 nan 8.190 nan 0.000 0.462 97 P HA 0.287 nan 4.420 nan 0.000 0.266 97 P C -0.713 176.571 177.300 -0.027 0.000 1.186 97 P CA 0.585 63.670 63.100 -0.025 0.000 0.767 97 P CB 0.306 31.994 31.700 -0.020 0.000 0.820 98 A N 2.671 125.480 122.820 -0.018 0.000 2.330 98 A HA 0.344 4.664 4.320 -0.000 0.000 0.313 98 A C -0.110 177.469 177.584 -0.008 0.000 1.124 98 A CA -0.471 51.557 52.037 -0.015 0.000 0.774 98 A CB 0.797 19.791 19.000 -0.010 0.000 1.198 98 A HN 0.520 nan 8.150 nan 0.000 0.465 99 Q N 2.877 122.674 119.800 -0.006 0.000 3.135 99 Q HA 0.266 4.606 4.340 -0.000 0.000 0.344 99 Q C -0.151 175.850 176.000 0.001 0.000 1.321 99 Q CA -0.638 55.164 55.803 -0.002 0.000 1.050 99 Q CB -0.357 28.381 28.738 -0.000 0.000 1.498 99 Q HN 0.782 nan 8.270 nan 0.000 0.503 100 I N 2.293 122.864 120.570 0.001 0.000 3.310 100 I HA -0.243 3.927 4.170 -0.000 0.000 0.345 100 I C -1.217 174.899 176.117 -0.001 0.000 1.215 100 I CA 1.281 62.582 61.300 0.002 0.000 1.472 100 I CB -0.013 37.987 38.000 0.001 0.000 1.305 100 I HN 0.489 nan 8.210 nan 0.000 0.500 101 N N 7.038 125.737 118.700 -0.001 0.000 2.367 101 N HA 0.640 5.380 4.740 -0.000 0.000 0.278 101 N C -1.062 174.437 175.510 -0.020 0.000 1.117 101 N CA -0.421 52.623 53.050 -0.009 0.000 0.867 101 N CB 1.986 40.471 38.487 -0.005 0.000 1.649 101 N HN 0.663 nan 8.380 nan 0.000 0.479 102 I N -1.563 118.983 120.570 -0.039 0.000 3.174 102 I HA 1.001 5.171 4.170 -0.000 0.000 0.313 102 I C -0.988 175.059 176.117 -0.117 0.000 1.155 102 I CA -0.796 60.465 61.300 -0.066 0.000 0.977 102 I CB 2.157 40.130 38.000 -0.044 0.000 1.248 102 I HN 0.492 nan 8.210 nan 0.000 0.453 103 A N 2.518 125.219 122.820 -0.198 0.000 2.414 103 A HA 0.764 5.084 4.320 -0.000 0.000 0.278 103 A C -0.868 176.623 177.584 -0.155 0.000 1.228 103 A CA -0.579 51.299 52.037 -0.264 0.000 0.857 103 A CB 1.560 20.157 19.000 -0.671 0.000 1.389 103 A HN 0.875 nan 8.150 nan 0.000 0.452 104 E N -1.338 118.798 120.200 -0.106 0.000 2.281 104 E HA 0.688 5.038 4.350 -0.000 0.000 0.257 104 E C -1.761 174.850 176.600 0.018 0.000 0.971 104 E CA -0.576 55.804 56.400 -0.032 0.000 0.839 104 E CB 1.958 31.648 29.700 -0.016 0.000 1.238 104 E HN 0.367 nan 8.360 nan 0.000 0.412 105 V N 3.226 123.159 119.914 0.032 0.000 2.559 105 V HA 0.299 4.419 4.120 -0.000 0.000 0.289 105 V C -0.893 175.221 176.094 0.033 0.000 1.036 105 V CA -0.954 61.378 62.300 0.054 0.000 0.887 105 V CB 1.181 33.045 31.823 0.068 0.000 1.022 105 V HN 0.631 nan 8.190 nan 0.000 0.442 106 R N 4.020 124.539 120.500 0.031 0.000 2.404 106 R HA 0.535 4.875 4.340 -0.000 0.000 0.291 106 R C -0.192 176.118 176.300 0.018 0.000 1.025 106 R CA -0.626 55.486 56.100 0.020 0.000 0.991 106 R CB 0.381 30.691 30.300 0.017 0.000 1.053 106 R HN 0.700 nan 8.270 nan 0.000 0.479 107 K N 1.205 121.613 120.400 0.013 0.000 3.619 107 K HA -0.091 4.229 4.320 -0.000 0.000 0.275 107 K C -1.846 174.761 176.600 0.012 0.000 0.993 107 K CA 0.549 56.843 56.287 0.011 0.000 0.787 107 K CB -0.963 31.543 32.500 0.010 0.000 1.431 107 K HN 0.591 nan 8.250 nan 0.000 0.451 108 P HA -0.147 nan 4.420 nan 0.000 0.230 108 P C 0.756 178.059 177.300 0.006 0.000 1.158 108 P CA 1.093 64.198 63.100 0.010 0.000 0.769 108 P CB 0.327 32.033 31.700 0.009 0.000 0.807 109 E N -0.235 119.969 120.200 0.006 0.000 2.502 109 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 109 E C 1.551 178.158 176.600 0.011 0.000 1.062 109 E CA 0.177 56.581 56.400 0.006 0.000 0.867 109 E CB -0.612 29.092 29.700 0.006 0.000 0.888 109 E HN 0.265 nan 8.360 nan 0.000 0.510 110 L N -1.153 120.077 121.223 0.012 0.000 2.920 110 L HA 0.353 4.693 4.340 -0.000 0.000 0.257 110 L C -0.190 176.688 176.870 0.013 0.000 1.150 110 L CA -0.167 54.683 54.840 0.017 0.000 0.959 110 L CB 0.720 42.788 42.059 0.015 0.000 1.321 110 L HN -0.165 nan 8.230 nan 0.000 0.555 111 D N 0.951 121.354 120.400 0.005 0.000 2.249 111 D HA 0.417 5.057 4.640 -0.000 0.000 0.246 111 D C 1.203 177.492 176.300 -0.018 0.000 1.114 111 D CA 0.610 54.608 54.000 -0.003 0.000 0.854 111 D CB 2.065 42.865 40.800 0.001 0.000 1.132 111 D HN 0.289 nan 8.370 nan 0.000 0.461 112 A N 5.421 128.224 122.820 -0.028 0.000 2.007 112 A HA -0.320 4.000 4.320 -0.000 0.000 0.214 112 A C 1.956 179.484 177.584 -0.093 0.000 1.302 112 A CA 2.405 54.401 52.037 -0.070 0.000 0.770 112 A CB -0.995 17.955 19.000 -0.084 0.000 0.831 112 A HN 0.796 nan 8.150 nan 0.000 0.491 113 K N -0.831 119.513 120.400 -0.093 0.000 2.137 113 K HA -0.260 4.060 4.320 -0.000 0.000 0.216 113 K C 1.966 178.526 176.600 -0.065 0.000 1.052 113 K CA 2.251 58.486 56.287 -0.086 0.000 0.939 113 K CB -0.493 31.977 32.500 -0.050 0.000 0.724 113 K HN 0.533 nan 8.250 nan 0.000 0.465 114 L N -0.339 120.859 121.223 -0.041 0.000 1.937 114 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 114 L C 2.389 179.239 176.870 -0.033 0.000 1.077 114 L CA 1.461 56.285 54.840 -0.027 0.000 0.758 114 L CB -0.790 41.263 42.059 -0.011 0.000 0.888 114 L HN 0.181 nan 8.230 nan 0.000 0.433 115 V N 0.164 120.061 119.914 -0.030 0.000 2.660 115 V HA -0.326 3.794 4.120 -0.000 0.000 0.257 115 V C 2.480 178.553 176.094 -0.036 0.000 1.088 115 V CA 1.900 64.186 62.300 -0.024 0.000 1.106 115 V CB -0.296 31.520 31.823 -0.012 0.000 0.686 115 V HN 0.486 nan 8.190 nan 0.000 0.481 116 A N -0.464 122.318 122.820 -0.063 0.000 1.872 116 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 116 A C 1.957 179.504 177.584 -0.062 0.000 1.187 116 A CA 1.610 53.599 52.037 -0.081 0.000 0.614 116 A CB -0.633 18.280 19.000 -0.144 0.000 0.826 116 A HN 0.622 nan 8.150 nan 0.000 0.442 117 D N -0.115 120.250 120.400 -0.057 0.000 2.263 117 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 117 D C 2.133 178.416 176.300 -0.029 0.000 0.971 117 D CA 1.329 55.303 54.000 -0.044 0.000 0.867 117 D CB -0.201 40.577 40.800 -0.036 0.000 0.929 117 D HN 0.482 nan 8.370 nan 0.000 0.492 118 S N 0.726 116.412 115.700 -0.024 0.000 2.356 118 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 118 S C 2.123 176.716 174.600 -0.011 0.000 1.032 118 S CA 0.628 58.819 58.200 -0.015 0.000 1.005 118 S CB -0.229 62.963 63.200 -0.013 0.000 0.867 118 S HN 0.207 nan 8.310 nan 0.000 0.449 119 I N 1.031 121.594 120.570 -0.013 0.000 2.315 119 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 119 I C 1.523 177.639 176.117 -0.003 0.000 1.117 119 I CA 1.197 62.497 61.300 -0.000 0.000 1.404 119 I CB -0.863 37.139 38.000 0.004 0.000 1.071 119 I HN 0.307 nan 8.210 nan 0.000 0.419 120 T N 0.297 114.837 114.554 -0.023 0.000 3.366 120 T HA 0.122 4.472 4.350 -0.000 0.000 0.249 120 T C 1.063 175.749 174.700 -0.024 0.000 1.028 120 T CA 0.321 62.399 62.100 -0.035 0.000 0.938 120 T CB -0.093 68.737 68.868 -0.064 0.000 1.046 120 T HN 0.160 nan 8.240 nan 0.000 0.587 121 S N 0.989 116.683 115.700 -0.010 0.000 2.893 121 S HA 0.087 4.557 4.470 -0.000 0.000 0.258 121 S C 1.343 175.947 174.600 0.006 0.000 1.034 121 S CA -0.600 57.598 58.200 -0.003 0.000 1.167 121 S CB 0.418 63.615 63.200 -0.005 0.000 1.137 121 S HN 0.692 nan 8.310 nan 0.000 0.650 122 Q N -0.276 119.531 119.800 0.011 0.000 2.043 122 Q HA 0.394 4.734 4.340 -0.000 0.000 0.219 122 Q C 1.030 177.052 176.000 0.036 0.000 0.762 122 Q CA -0.109 55.705 55.803 0.018 0.000 0.943 122 Q CB -0.166 28.578 28.738 0.010 0.000 1.194 122 Q HN 0.341 nan 8.270 nan 0.000 0.447 123 L N 0.974 122.223 121.223 0.043 0.000 2.567 123 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 123 L C 0.627 177.535 176.870 0.063 0.000 1.119 123 L CA 0.604 55.486 54.840 0.070 0.000 0.871 123 L CB 0.542 42.644 42.059 0.071 0.000 1.036 123 L HN 0.136 nan 8.230 nan 0.000 0.459 124 E N -0.632 119.594 120.200 0.043 0.000 2.472 124 E HA 0.058 4.409 4.350 -0.000 0.000 0.196 124 E C 1.055 177.681 176.600 0.043 0.000 1.033 124 E CA 0.168 56.594 56.400 0.045 0.000 0.886 124 E CB 0.336 30.057 29.700 0.034 0.000 0.944 124 E HN 0.131 nan 8.360 nan 0.000 0.492 125 R N 0.923 121.447 120.500 0.040 0.000 2.468 125 R HA 0.239 4.579 4.340 -0.000 0.000 0.280 125 R C -0.307 176.016 176.300 0.039 0.000 0.963 125 R CA -0.272 55.848 56.100 0.033 0.000 1.083 125 R CB 0.104 30.417 30.300 0.022 0.000 1.200 125 R HN -0.042 nan 8.270 nan 0.000 0.541 126 R N 0.701 121.236 120.500 0.058 0.000 3.127 126 R HA -0.092 4.248 4.340 -0.000 0.000 0.247 126 R C 0.726 177.052 176.300 0.042 0.000 0.896 126 R CA 0.900 57.041 56.100 0.068 0.000 0.624 126 R CB -2.706 27.635 30.300 0.069 0.000 1.154 126 R HN 0.300 nan 8.270 nan 0.000 0.474 127 V N -2.378 117.558 119.914 0.035 0.000 3.376 127 V HA 0.342 4.462 4.120 -0.000 0.000 0.313 127 V C 0.837 176.914 176.094 -0.028 0.000 1.393 127 V CA 0.275 62.577 62.300 0.004 0.000 1.125 127 V CB -0.175 31.649 31.823 0.001 0.000 1.037 127 V HN 0.504 nan 8.190 nan 0.000 0.440 128 M N 0.412 119.999 119.600 -0.021 0.000 4.014 128 M HA -0.205 4.275 4.480 -0.000 0.000 0.157 128 M C 0.659 176.837 176.300 -0.203 0.000 1.527 128 M CA 0.674 55.889 55.300 -0.142 0.000 1.087 128 M CB -1.533 30.942 32.600 -0.207 0.000 1.343 128 M HN 0.685 nan 8.290 nan 0.000 0.231 129 F N 1.485 121.432 119.950 -0.004 0.000 2.106 129 F HA -0.294 4.233 4.527 0.000 0.000 0.299 129 F C 1.787 177.572 175.800 -0.024 0.000 1.082 129 F CA 1.945 59.941 58.000 -0.006 0.000 1.244 129 F CB -0.687 38.321 39.000 0.012 0.000 0.997 129 F HN 0.560 nan 8.300 nan 0.000 0.486 130 R N 1.076 120.872 120.500 -1.172 0.000 2.410 130 R HA -0.236 4.104 4.340 -0.000 0.000 0.207 130 R C 2.238 178.335 176.300 -0.339 0.000 1.020 130 R CA 2.342 58.010 56.100 -0.720 0.000 0.796 130 R CB -1.004 28.865 30.300 -0.719 0.000 0.771 130 R HN 0.293 nan 8.270 nan 0.000 0.435 131 R N 0.521 120.845 120.500 -0.294 0.000 2.133 131 R HA -0.234 4.106 4.340 -0.000 0.000 0.247 131 R C 2.462 178.664 176.300 -0.163 0.000 1.151 131 R CA 1.454 57.429 56.100 -0.209 0.000 0.971 131 R CB -0.802 29.405 30.300 -0.156 0.000 0.866 131 R HN 0.449 nan 8.270 nan 0.000 0.447 132 A N 2.526 125.271 122.820 -0.125 0.000 1.870 132 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 132 A C 2.318 179.868 177.584 -0.056 0.000 1.286 132 A CA 2.439 54.441 52.037 -0.058 0.000 0.682 132 A CB -0.905 18.096 19.000 0.003 0.000 0.844 132 A HN 0.510 nan 8.150 nan 0.000 0.460 133 M N -1.231 118.346 119.600 -0.039 0.000 2.159 133 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 133 M C 2.016 178.240 176.300 -0.127 0.000 1.063 133 M CA 2.551 57.829 55.300 -0.037 0.000 1.110 133 M CB -0.714 31.904 32.600 0.030 0.000 1.374 133 M HN 0.399 nan 8.290 nan 0.000 0.411 134 K N 1.537 121.783 120.400 -0.258 0.000 2.089 134 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 134 K C 2.029 178.527 176.600 -0.170 0.000 1.048 134 K CA 2.080 58.165 56.287 -0.337 0.000 0.926 134 K CB -0.543 31.717 32.500 -0.401 0.000 0.714 134 K HN 0.540 nan 8.250 nan 0.000 0.448 135 R N -0.020 120.408 120.500 -0.120 0.000 2.073 135 R HA 0.041 4.381 4.340 -0.000 0.000 0.229 135 R C 1.896 178.169 176.300 -0.045 0.000 1.120 135 R CA 1.024 57.081 56.100 -0.073 0.000 0.967 135 R CB -0.237 30.026 30.300 -0.061 0.000 0.862 135 R HN 0.285 nan 8.270 nan 0.000 0.436 136 A N 0.219 123.017 122.820 -0.037 0.000 2.250 136 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 136 A C 1.320 178.906 177.584 0.004 0.000 1.254 136 A CA 0.511 52.541 52.037 -0.012 0.000 0.858 136 A CB 0.122 19.119 19.000 -0.005 0.000 0.820 136 A HN 0.204 nan 8.150 nan 0.000 0.484 137 V N -2.080 117.830 119.914 -0.006 0.000 3.137 137 V HA -0.079 4.041 4.120 -0.000 0.000 0.236 137 V C 2.245 178.349 176.094 0.017 0.000 1.260 137 V CA 1.061 63.371 62.300 0.018 0.000 1.244 137 V CB -0.331 31.501 31.823 0.015 0.000 1.016 137 V HN 0.480 nan 8.190 nan 0.000 0.477 138 Q N 1.971 121.769 119.800 -0.004 0.000 2.002 138 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 138 Q C 1.265 177.270 176.000 0.009 0.000 0.988 138 Q CA 1.785 57.589 55.803 0.001 0.000 0.843 138 Q CB -0.412 28.319 28.738 -0.012 0.000 0.908 138 Q HN 0.826 nan 8.270 nan 0.000 0.420 139 N N -0.283 118.418 118.700 0.003 0.000 3.167 139 N HA 0.158 4.898 4.740 -0.000 0.000 0.318 139 N C -0.053 175.466 175.510 0.015 0.000 1.268 139 N CA 0.486 53.540 53.050 0.007 0.000 1.197 139 N CB 0.635 39.122 38.487 0.000 0.000 1.464 139 N HN 0.197 nan 8.380 nan 0.000 0.555 140 A N 0.386 123.221 122.820 0.025 0.000 1.784 140 A HA 0.087 4.407 4.320 -0.000 0.000 0.185 140 A C 1.570 179.181 177.584 0.045 0.000 1.964 140 A CA -0.174 51.886 52.037 0.037 0.000 1.540 140 A CB 0.193 19.223 19.000 0.049 0.000 1.588 140 A HN 0.206 nan 8.150 nan 0.000 0.320 141 M N 0.245 119.871 119.600 0.045 0.000 2.561 141 M HA 0.240 4.720 4.480 -0.000 0.000 0.238 141 M C 1.690 178.010 176.300 0.033 0.000 1.131 141 M CA 0.814 56.142 55.300 0.047 0.000 1.046 141 M CB -0.720 31.910 32.600 0.050 0.000 1.532 141 M HN 0.591 nan 8.290 nan 0.000 0.497 142 R N 0.530 121.045 120.500 0.025 0.000 2.087 142 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 142 R C 0.414 176.724 176.300 0.017 0.000 1.137 142 R CA 0.357 56.468 56.100 0.018 0.000 1.022 142 R CB 0.160 30.467 30.300 0.012 0.000 0.920 142 R HN 0.132 nan 8.270 nan 0.000 0.451 143 L N 2.448 123.681 121.223 0.017 0.000 2.544 143 L HA 0.209 4.549 4.340 -0.000 0.000 0.240 143 L C 0.900 177.779 176.870 0.015 0.000 1.421 143 L CA 1.110 55.958 54.840 0.014 0.000 1.206 143 L CB -0.007 42.060 42.059 0.013 0.000 1.463 143 L HN 0.628 nan 8.230 nan 0.000 0.437 144 G N 0.758 109.568 108.800 0.016 0.000 2.561 144 G HA2 0.036 3.996 3.960 -0.000 0.000 0.289 144 G HA3 0.036 3.996 3.960 -0.000 0.000 0.289 144 G C 0.404 175.319 174.900 0.024 0.000 1.169 144 G CA -0.127 44.981 45.100 0.014 0.000 0.980 144 G HN 1.506 nan 8.290 nan 0.000 0.550 145 A N -1.995 120.831 122.820 0.011 0.000 4.207 145 A HA 0.171 4.491 4.320 -0.000 0.000 0.604 145 A C 0.627 178.251 177.584 0.067 0.000 0.810 145 A CA 2.208 54.261 52.037 0.026 0.000 0.449 145 A CB -0.944 18.093 19.000 0.062 0.000 3.445 145 A HN 1.788 nan 8.150 nan 0.000 0.518 146 K N 0.093 120.584 120.400 0.150 0.000 2.609 146 K HA 0.433 4.753 4.320 -0.000 0.000 0.195 146 K C 0.255 177.155 176.600 0.500 0.000 1.144 146 K CA 0.584 57.053 56.287 0.302 0.000 1.084 146 K CB 1.229 33.928 32.500 0.333 0.000 0.877 146 K HN 1.954 nan 8.250 nan 0.000 0.540 147 G N 1.357 110.396 108.800 0.399 0.000 2.473 147 G HA2 0.505 4.465 3.960 -0.000 0.000 0.298 147 G HA3 0.505 4.465 3.960 -0.000 0.000 0.298 147 G C -2.274 172.773 174.900 0.246 0.000 1.575 147 G CA -0.570 44.707 45.100 0.295 0.000 0.846 147 G HN 0.022 nan 8.290 nan 0.000 0.585 148 I N -0.045 120.638 120.570 0.189 0.000 2.753 148 I HA 0.834 5.004 4.170 -0.000 0.000 0.291 148 I C -1.700 174.546 176.117 0.214 0.000 1.425 148 I CA -0.937 60.483 61.300 0.201 0.000 1.039 148 I CB 2.240 40.332 38.000 0.153 0.000 1.349 148 I HN 0.571 nan 8.210 nan 0.000 0.430 149 K N 7.060 127.640 120.400 0.299 0.000 2.606 149 K HA 0.573 4.893 4.320 -0.000 0.000 0.259 149 K C -2.014 174.900 176.600 0.523 0.000 1.001 149 K CA -0.423 56.075 56.287 0.353 0.000 0.881 149 K CB 1.714 34.370 32.500 0.259 0.000 1.288 149 K HN 0.636 nan 8.250 nan 0.000 0.452 150 V N -0.068 120.092 119.914 0.410 0.000 2.994 150 V HA 0.703 4.823 4.120 -0.000 0.000 0.318 150 V C -0.494 175.859 176.094 0.432 0.000 1.085 150 V CA -0.685 61.835 62.300 0.366 0.000 0.998 150 V CB 1.856 33.797 31.823 0.196 0.000 1.063 150 V HN 0.860 nan 8.190 nan 0.000 0.447 151 E N 1.714 122.132 120.200 0.364 0.000 2.642 151 E HA 0.453 4.803 4.350 -0.000 0.000 0.284 151 E C -0.899 175.834 176.600 0.222 0.000 1.039 151 E CA -0.607 56.020 56.400 0.378 0.000 0.777 151 E CB 1.821 31.841 29.700 0.534 0.000 1.473 151 E HN 1.026 nan 8.360 nan 0.000 0.388 152 V N 1.545 121.572 119.914 0.187 0.000 2.686 152 V HA 0.708 4.828 4.120 -0.000 0.000 0.295 152 V C -0.108 176.014 176.094 0.047 0.000 1.055 152 V CA -0.097 62.255 62.300 0.088 0.000 1.050 152 V CB 1.149 33.013 31.823 0.068 0.000 0.984 152 V HN 0.570 nan 8.190 nan 0.000 0.482 153 S N 1.853 117.551 115.700 -0.003 0.000 2.566 153 S HA 0.948 5.418 4.470 -0.000 0.000 0.273 153 S C -0.084 174.491 174.600 -0.041 0.000 1.157 153 S CA 0.012 58.206 58.200 -0.010 0.000 0.938 153 S CB 1.223 64.446 63.200 0.038 0.000 1.087 153 S HN 2.559 nan 8.310 nan 0.000 0.474 154 G N 2.097 110.862 108.800 -0.059 0.000 2.265 154 G HA2 0.056 4.016 3.960 -0.000 0.000 0.246 154 G HA3 0.056 4.016 3.960 -0.000 0.000 0.246 154 G C -1.436 173.411 174.900 -0.089 0.000 1.299 154 G CA -1.197 43.872 45.100 -0.052 0.000 1.117 154 G HN 0.701 nan 8.290 nan 0.000 0.485 155 R N 1.249 121.711 120.500 -0.064 0.000 2.824 155 R HA 0.165 4.505 4.340 -0.000 0.000 0.240 155 R C 0.390 176.592 176.300 -0.162 0.000 1.548 155 R CA 0.002 56.049 56.100 -0.088 0.000 1.119 155 R CB -1.181 29.102 30.300 -0.029 0.000 1.189 155 R HN 0.393 nan 8.270 nan 0.000 0.596 156 L N 1.744 122.802 121.223 -0.275 0.000 2.369 156 L HA 0.093 4.433 4.340 -0.000 0.000 0.279 156 L C 1.593 178.390 176.870 -0.121 0.000 1.108 156 L CA 0.397 54.913 54.840 -0.541 0.000 0.852 156 L CB 0.715 42.113 42.059 -1.102 0.000 1.169 156 L HN 0.798 nan 8.230 nan 0.000 0.452 157 G N 2.751 111.642 108.800 0.151 0.000 2.435 157 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.245 157 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.245 157 G C 0.874 175.735 174.900 -0.064 0.000 1.073 157 G CA 0.249 45.465 45.100 0.194 0.000 0.638 157 G HN 1.460 nan 8.290 nan 0.000 0.521 158 G N -0.970 107.718 108.800 -0.187 0.000 2.155 158 G HA2 0.373 4.333 3.960 -0.000 0.000 0.135 158 G HA3 0.373 4.333 3.960 -0.000 0.000 0.135 158 G C 0.426 175.106 174.900 -0.367 0.000 1.023 158 G CA 0.934 45.738 45.100 -0.494 0.000 0.688 158 G HN 2.236 nan 8.290 nan 0.000 0.499 159 A N 0.118 122.832 122.820 -0.176 0.000 2.491 159 A HA 0.609 4.929 4.320 -0.000 0.000 0.261 159 A C 1.327 178.857 177.584 -0.090 0.000 1.101 159 A CA 1.242 53.216 52.037 -0.106 0.000 0.772 159 A CB 0.272 19.244 19.000 -0.048 0.000 1.043 159 A HN 0.698 nan 8.150 nan 0.000 0.501 160 E N 1.931 122.089 120.200 -0.069 0.000 2.200 160 E HA -0.224 4.126 4.350 -0.000 0.000 0.211 160 E C 0.972 177.561 176.600 -0.018 0.000 1.048 160 E CA 1.842 58.224 56.400 -0.030 0.000 0.851 160 E CB -0.208 29.487 29.700 -0.009 0.000 0.747 160 E HN 0.757 nan 8.360 nan 0.000 0.462 161 I N -1.150 119.409 120.570 -0.020 0.000 2.342 161 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 161 I C 0.095 176.199 176.117 -0.020 0.000 1.010 161 I CA -0.664 60.630 61.300 -0.012 0.000 1.308 161 I CB 0.425 38.422 38.000 -0.004 0.000 1.400 161 I HN 0.000 nan 8.210 nan 0.000 0.488 162 A N 7.565 130.376 122.820 -0.015 0.000 2.332 162 A HA 0.729 5.049 4.320 -0.000 0.000 0.258 162 A C 0.378 177.951 177.584 -0.017 0.000 1.087 162 A CA -0.316 51.707 52.037 -0.023 0.000 0.802 162 A CB 0.512 19.504 19.000 -0.014 0.000 1.042 162 A HN 1.042 nan 8.150 nan 0.000 0.489 163 R N -1.091 119.392 120.500 -0.028 0.000 2.756 163 R HA 0.722 5.062 4.340 -0.000 0.000 0.273 163 R C -1.288 175.008 176.300 -0.007 0.000 1.030 163 R CA -0.150 55.947 56.100 -0.005 0.000 0.887 163 R CB 1.071 31.377 30.300 0.009 0.000 1.274 163 R HN 0.855 nan 8.270 nan 0.000 0.461 164 T N -0.073 114.509 114.554 0.047 0.000 3.237 164 T HA 0.381 4.731 4.350 -0.000 0.000 0.319 164 T C -1.543 173.290 174.700 0.223 0.000 1.037 164 T CA -0.590 61.563 62.100 0.088 0.000 1.048 164 T CB 1.413 70.328 68.868 0.077 0.000 1.081 164 T HN 0.643 nan 8.240 nan 0.000 0.455 165 E N 3.243 123.607 120.200 0.273 0.000 2.227 165 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 165 E C -0.102 176.816 176.600 0.529 0.000 0.907 165 E CA -0.948 55.716 56.400 0.440 0.000 0.786 165 E CB 1.709 31.576 29.700 0.278 0.000 1.191 165 E HN 0.853 nan 8.360 nan 0.000 0.411 166 W N 1.039 122.421 121.300 0.136 0.000 3.531 166 W HA 0.374 5.034 4.660 0.000 0.000 0.243 166 W C -0.585 176.114 176.519 0.300 0.000 1.079 166 W CA -0.356 57.095 57.345 0.178 0.000 2.370 166 W CB 0.145 29.663 29.460 0.096 0.000 1.270 166 W HN 0.504 nan 8.180 nan 0.000 0.576 167 Y N 1.887 121.922 120.300 -0.442 0.000 2.705 167 Y HA -0.152 4.398 4.550 -0.000 0.000 0.025 167 Y C 0.043 175.935 175.900 -0.014 0.000 1.956 167 Y CA 0.071 58.017 58.100 -0.256 0.000 1.280 167 Y CB -0.617 37.778 38.460 -0.109 0.000 1.946 167 Y HN 0.508 nan 8.280 nan 0.000 0.277 168 R N 2.481 123.046 120.500 0.108 0.000 2.808 168 R HA 0.827 5.167 4.340 -0.000 0.000 0.272 168 R C -1.580 174.783 176.300 0.105 0.000 0.995 168 R CA -0.838 55.349 56.100 0.146 0.000 0.917 168 R CB 2.376 32.764 30.300 0.147 0.000 1.217 168 R HN 0.487 nan 8.270 nan 0.000 0.471 169 E N 1.546 121.807 120.200 0.102 0.000 2.352 169 E HA 0.529 4.879 4.350 -0.000 0.000 0.280 169 E C -0.477 176.166 176.600 0.073 0.000 0.930 169 E CA 0.355 56.803 56.400 0.080 0.000 0.765 169 E CB 1.775 31.528 29.700 0.087 0.000 1.219 169 E HN 0.900 nan 8.360 nan 0.000 0.434 170 G N 2.949 111.781 108.800 0.054 0.000 2.562 170 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.250 170 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.250 170 G C -1.004 173.894 174.900 -0.003 0.000 1.269 170 G CA 0.171 45.300 45.100 0.048 0.000 0.919 170 G HN 0.840 nan 8.290 nan 0.000 0.574 171 R N -1.604 118.858 120.500 -0.064 0.000 2.473 171 R HA 0.616 4.956 4.340 -0.000 0.000 0.303 171 R C -0.956 175.105 176.300 -0.400 0.000 1.002 171 R CA -0.932 55.050 56.100 -0.197 0.000 0.884 171 R CB 1.951 32.119 30.300 -0.220 0.000 1.173 171 R HN 0.611 nan 8.270 nan 0.000 0.464 172 V N 3.578 123.341 119.914 -0.253 0.000 2.260 172 V HA 0.249 4.369 4.120 -0.000 0.000 0.262 172 V C -1.897 174.069 176.094 -0.215 0.000 1.163 172 V CA -1.571 60.598 62.300 -0.218 0.000 1.194 172 V CB 0.593 32.397 31.823 -0.032 0.000 1.339 172 V HN 0.769 nan 8.190 nan 0.000 0.492 173 P HA 0.072 nan 4.420 nan 0.000 0.263 173 P C 1.132 178.390 177.300 -0.071 0.000 1.345 173 P CA 0.097 63.105 63.100 -0.153 0.000 1.119 173 P CB 0.924 32.527 31.700 -0.161 0.000 1.363 174 L N 2.191 123.363 121.223 -0.086 0.000 2.079 174 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 174 L C 1.952 178.765 176.870 -0.095 0.000 1.081 174 L CA 1.997 56.776 54.840 -0.102 0.000 0.752 174 L CB -1.267 40.672 42.059 -0.200 0.000 0.896 174 L HN 0.467 nan 8.230 nan 0.000 0.433 175 H N -1.094 117.929 119.070 -0.078 0.000 2.546 175 H HA -0.001 4.555 4.556 -0.000 0.000 0.277 175 H C 0.455 175.762 175.328 -0.035 0.000 1.004 175 H CA 0.261 56.274 56.048 -0.057 0.000 1.231 175 H CB 0.119 29.843 29.762 -0.063 0.000 1.382 175 H HN 0.112 nan 8.280 nan 0.000 0.580 176 T N 1.103 115.698 114.554 0.067 0.000 2.761 176 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 176 T C 1.149 175.876 174.700 0.046 0.000 0.934 176 T CA -0.230 61.903 62.100 0.054 0.000 1.091 176 T CB 0.676 69.573 68.868 0.049 0.000 0.896 176 T HN 0.291 nan 8.240 nan 0.000 0.515 177 L N 3.767 125.013 121.223 0.038 0.000 2.693 177 L HA 0.114 4.454 4.340 -0.000 0.000 0.242 177 L C 1.185 178.076 176.870 0.035 0.000 1.157 177 L CA 0.538 55.393 54.840 0.024 0.000 0.929 177 L CB -0.198 41.873 42.059 0.019 0.000 1.103 177 L HN 0.622 nan 8.230 nan 0.000 0.430 178 R N -2.450 118.085 120.500 0.058 0.000 2.470 178 R HA 0.293 4.633 4.340 -0.000 0.000 0.354 178 R C 0.090 176.452 176.300 0.105 0.000 1.058 178 R CA 0.227 56.365 56.100 0.064 0.000 1.183 178 R CB -0.703 29.628 30.300 0.053 0.000 1.398 178 R HN -0.079 nan 8.270 nan 0.000 0.679 179 A N 1.557 124.467 122.820 0.150 0.000 2.415 179 A HA 0.112 4.432 4.320 -0.000 0.000 0.248 179 A C 0.154 177.870 177.584 0.221 0.000 1.299 179 A CA 0.115 52.333 52.037 0.302 0.000 0.899 179 A CB -0.279 18.956 19.000 0.392 0.000 0.997 179 A HN 0.576 nan 8.150 nan 0.000 0.506 180 D N 0.245 120.699 120.400 0.091 0.000 3.025 180 D HA -0.224 4.416 4.640 -0.000 0.000 0.201 180 D C -0.570 175.771 176.300 0.068 0.000 1.267 180 D CA 0.910 54.932 54.000 0.037 0.000 0.736 180 D CB -1.247 39.539 40.800 -0.024 0.000 0.883 180 D HN 0.512 nan 8.370 nan 0.000 0.388 181 I N 0.980 121.630 120.570 0.133 0.000 2.412 181 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 181 I C 0.645 176.848 176.117 0.143 0.000 1.063 181 I CA -0.852 60.564 61.300 0.194 0.000 1.193 181 I CB 0.866 39.046 38.000 0.299 0.000 1.370 181 I HN -0.041 nan 8.210 nan 0.000 0.479 182 D N 4.664 125.118 120.400 0.091 0.000 2.372 182 D HA 0.143 4.783 4.640 -0.000 0.000 0.243 182 D C -1.132 175.211 176.300 0.072 0.000 1.121 182 D CA 0.593 54.624 54.000 0.053 0.000 0.898 182 D CB 0.955 41.762 40.800 0.010 0.000 1.202 182 D HN 0.379 nan 8.370 nan 0.000 0.428 183 Y N 1.947 122.158 120.300 -0.149 0.000 2.441 183 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 183 Y C -1.526 174.249 175.900 -0.209 0.000 1.061 183 Y CA -0.828 57.104 58.100 -0.280 0.000 1.032 183 Y CB 1.456 39.667 38.460 -0.415 0.000 1.266 183 Y HN 0.309 nan 8.280 nan 0.000 0.441 184 N N 2.011 120.297 118.700 -0.690 0.000 2.331 184 N HA 0.440 5.180 4.740 -0.000 0.000 0.280 184 N C -1.786 173.372 175.510 -0.586 0.000 1.155 184 N CA -0.517 52.270 53.050 -0.438 0.000 0.822 184 N CB 2.465 40.827 38.487 -0.209 0.000 1.619 184 N HN 0.568 nan 8.380 nan 0.000 0.476 185 T N 0.967 115.323 114.554 -0.330 0.000 2.806 185 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 185 T C -0.577 174.019 174.700 -0.172 0.000 0.966 185 T CA -0.115 61.832 62.100 -0.256 0.000 1.060 185 T CB 0.698 69.503 68.868 -0.105 0.000 0.927 185 T HN 0.279 nan 8.240 nan 0.000 0.485 186 S N 2.521 118.121 115.700 -0.167 0.000 2.672 186 S HA 0.401 4.871 4.470 -0.000 0.000 0.291 186 S C -0.204 174.330 174.600 -0.110 0.000 1.145 186 S CA -0.789 57.338 58.200 -0.122 0.000 1.013 186 S CB 0.969 64.099 63.200 -0.117 0.000 1.017 186 S HN 0.722 nan 8.310 nan 0.000 0.487 187 E N 2.342 122.472 120.200 -0.117 0.000 3.884 187 E HA 0.860 5.210 4.350 -0.000 0.000 0.434 187 E C -0.444 176.048 176.600 -0.179 0.000 0.672 187 E CA -0.876 55.443 56.400 -0.136 0.000 2.669 187 E CB 0.522 30.134 29.700 -0.146 0.000 2.107 187 E HN 0.804 nan 8.360 nan 0.000 0.613 188 A N 0.505 123.152 122.820 -0.288 0.000 2.538 188 A HA 0.193 4.513 4.320 -0.000 0.000 0.306 188 A C -1.825 175.586 177.584 -0.288 0.000 0.999 188 A CA -0.805 51.061 52.037 -0.286 0.000 0.829 188 A CB 0.124 19.059 19.000 -0.108 0.000 1.143 188 A HN 0.562 nan 8.150 nan 0.000 0.378 189 H N 2.147 121.225 119.070 0.013 0.000 2.914 189 H HA 0.349 4.905 4.556 0.000 0.000 0.264 189 H C 0.294 175.632 175.328 0.017 0.000 1.433 189 H CA 0.293 56.347 56.048 0.011 0.000 1.342 189 H CB 0.322 30.085 29.762 0.003 0.000 1.582 189 H HN 0.550 nan 8.280 nan 0.000 0.525 190 T N 1.207 115.827 114.554 0.110 0.000 2.899 190 T HA 0.042 4.392 4.350 -0.000 0.000 0.284 190 T C 1.464 176.204 174.700 0.066 0.000 1.004 190 T CA -0.351 61.811 62.100 0.104 0.000 1.043 190 T CB 1.133 70.083 68.868 0.136 0.000 1.013 190 T HN 0.523 nan 8.240 nan 0.000 0.518 191 T N 1.650 116.202 114.554 -0.003 0.000 2.760 191 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 191 T C 0.955 175.428 174.700 -0.378 0.000 1.047 191 T CA 1.737 63.677 62.100 -0.266 0.000 1.139 191 T CB -0.331 68.203 68.868 -0.557 0.000 0.855 191 T HN 0.666 nan 8.240 nan 0.000 0.471 192 Y N 0.618 120.935 120.300 0.028 0.000 2.467 192 Y HA 0.523 5.073 4.550 -0.000 0.000 0.250 192 Y C 1.433 177.345 175.900 0.020 0.000 1.155 192 Y CA -0.236 57.877 58.100 0.021 0.000 1.249 192 Y CB 0.742 39.213 38.460 0.018 0.000 1.146 192 Y HN 0.383 nan 8.280 nan 0.000 0.524 193 G N -0.283 108.602 108.800 0.142 0.000 2.356 193 G HA2 0.267 4.227 3.960 -0.000 0.000 0.288 193 G HA3 0.267 4.227 3.960 -0.000 0.000 0.288 193 G C -1.664 173.293 174.900 0.095 0.000 1.302 193 G CA -0.643 44.517 45.100 0.101 0.000 0.887 193 G HN 0.170 nan 8.290 nan 0.000 0.521 194 V N -1.100 118.862 119.914 0.079 0.000 2.432 194 V HA 0.731 4.851 4.120 -0.000 0.000 0.275 194 V C 0.406 176.510 176.094 0.016 0.000 1.043 194 V CA -0.689 61.643 62.300 0.054 0.000 0.925 194 V CB 1.035 32.898 31.823 0.068 0.000 0.985 194 V HN 0.661 nan 8.190 nan 0.000 0.466 195 I N 5.271 125.836 120.570 -0.009 0.000 2.361 195 I HA 0.450 4.620 4.170 -0.000 0.000 0.282 195 I C 1.276 177.373 176.117 -0.035 0.000 1.075 195 I CA -0.134 61.153 61.300 -0.023 0.000 1.205 195 I CB 0.842 38.826 38.000 -0.027 0.000 1.406 195 I HN 0.877 nan 8.210 nan 0.000 0.481 196 G N 4.933 113.718 108.800 -0.025 0.000 2.559 196 G HA2 0.378 4.338 3.960 -0.000 0.000 0.235 196 G HA3 0.378 4.338 3.960 -0.000 0.000 0.235 196 G C -0.426 174.461 174.900 -0.021 0.000 1.266 196 G CA 0.023 45.107 45.100 -0.026 0.000 0.847 196 G HN 0.350 nan 8.290 nan 0.000 0.583 197 V N 1.847 121.735 119.914 -0.044 0.000 2.851 197 V HA 0.466 4.586 4.120 -0.000 0.000 0.307 197 V C -0.346 175.668 176.094 -0.133 0.000 1.129 197 V CA -0.898 61.375 62.300 -0.045 0.000 0.932 197 V CB 2.289 34.090 31.823 -0.035 0.000 1.024 197 V HN 0.884 nan 8.190 nan 0.000 0.426 198 K N 2.653 122.964 120.400 -0.149 0.000 2.328 198 K HA 0.913 5.233 4.320 -0.000 0.000 0.246 198 K C -1.270 175.050 176.600 -0.465 0.000 0.955 198 K CA -0.943 55.069 56.287 -0.458 0.000 0.817 198 K CB 2.707 34.943 32.500 -0.441 0.000 1.208 198 K HN 0.591 nan 8.250 nan 0.000 0.432 199 V N -1.893 117.545 119.914 -0.793 0.000 2.612 199 V HA 0.548 4.668 4.120 -0.000 0.000 0.301 199 V C -1.517 174.357 176.094 -0.367 0.000 1.059 199 V CA -0.872 61.205 62.300 -0.373 0.000 0.886 199 V CB 1.031 32.720 31.823 -0.223 0.000 1.007 199 V HN 0.732 nan 8.190 nan 0.000 0.426 200 W N 4.890 126.272 121.300 0.135 0.000 2.475 200 W HA 0.813 5.473 4.660 -0.000 0.000 0.317 200 W C -0.832 175.770 176.519 0.138 0.000 1.046 200 W CA -0.788 56.668 57.345 0.184 0.000 1.215 200 W CB 2.270 31.848 29.460 0.196 0.000 1.335 200 W HN 0.581 nan 8.180 nan 0.000 0.471 201 I N 3.689 124.449 120.570 0.318 0.000 2.533 201 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 201 I C -1.085 175.194 176.117 0.271 0.000 1.056 201 I CA -0.941 60.506 61.300 0.245 0.000 1.057 201 I CB 2.167 40.248 38.000 0.134 0.000 1.240 201 I HN 0.154 nan 8.210 nan 0.000 0.423 202 F N 7.118 127.132 119.950 0.107 0.000 2.427 202 F HA 0.540 5.067 4.527 -0.000 0.000 0.348 202 F C 0.144 175.979 175.800 0.059 0.000 1.125 202 F CA -0.273 57.776 58.000 0.082 0.000 0.989 202 F CB 1.025 40.072 39.000 0.079 0.000 1.165 202 F HN 0.398 nan 8.300 nan 0.000 0.442 203 K N 3.776 123.823 120.400 -0.588 0.000 2.878 203 K HA 0.412 4.732 4.320 -0.000 0.000 0.204 203 K C 0.869 177.022 176.600 -0.745 0.000 1.093 203 K CA -0.059 55.936 56.287 -0.488 0.000 1.250 203 K CB -0.485 31.875 32.500 -0.233 0.000 1.692 203 K HN 0.689 nan 8.250 nan 0.000 0.470 204 G N 0.609 109.106 108.800 -0.504 0.000 2.557 204 G HA2 0.030 3.990 3.960 -0.000 0.000 0.292 204 G HA3 0.030 3.990 3.960 -0.000 0.000 0.292 204 G C 0.276 174.972 174.900 -0.340 0.000 1.237 204 G CA -0.211 44.680 45.100 -0.349 0.000 0.978 204 G HN 0.219 nan 8.290 nan 0.000 0.498 205 E N -0.733 119.417 120.200 -0.084 0.000 2.038 205 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 205 E C 1.326 177.967 176.600 0.068 0.000 0.967 205 E CA -0.163 56.288 56.400 0.085 0.000 0.816 205 E CB 0.015 29.782 29.700 0.112 0.000 0.784 205 E HN 0.409 nan 8.360 nan 0.000 0.456 206 I N 0.000 120.589 120.570 0.032 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.319 61.300 0.031 0.000 1.566 206 I CB 0.000 38.015 38.000 0.025 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494