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 3ise_1_L DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 3 G C 0.000 174.883 174.900 -0.028 0.000 0.946 3 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 4 D N 1.615 122.014 120.400 -0.003 0.000 2.458 4 D HA 0.012 4.646 4.640 -0.009 0.000 0.243 4 D C 1.241 177.548 176.300 0.011 0.000 1.146 4 D CA 0.021 54.032 54.000 0.018 0.000 0.877 4 D CB 1.190 42.027 40.800 0.062 0.000 1.176 4 D HN 0.502 nan 8.370 nan 0.000 0.461 5 K N 3.953 124.351 120.400 -0.003 0.000 2.228 5 K HA -0.116 4.199 4.320 -0.009 0.000 0.202 5 K C 1.527 178.092 176.600 -0.058 0.000 1.051 5 K CA 0.638 56.907 56.287 -0.029 0.000 0.960 5 K CB 0.200 32.681 32.500 -0.032 0.000 0.743 5 K HN 0.253 nan 8.250 nan 0.000 0.458 6 K N 0.305 120.662 120.400 -0.072 0.000 2.167 6 K HA 0.006 4.320 4.320 -0.009 0.000 0.203 6 K C 1.885 178.364 176.600 -0.202 0.000 1.052 6 K CA 0.517 56.671 56.287 -0.221 0.000 0.956 6 K CB 0.240 32.518 32.500 -0.370 0.000 0.735 6 K HN -0.065 nan 8.250 nan 0.000 0.451 7 V N 1.706 121.606 119.914 -0.023 0.000 2.287 7 V HA -0.299 3.815 4.120 -0.009 0.000 0.248 7 V C 2.087 178.217 176.094 0.060 0.000 1.053 7 V CA 1.820 64.178 62.300 0.097 0.000 1.027 7 V CB -0.345 31.554 31.823 0.127 0.000 0.646 7 V HN 0.314 nan 8.190 nan 0.000 0.447 8 I N -0.645 119.934 120.570 0.015 0.000 2.208 8 I HA -0.354 3.811 4.170 -0.009 0.000 0.245 8 I C 2.649 178.756 176.117 -0.017 0.000 1.097 8 I CA 1.691 62.993 61.300 0.003 0.000 1.363 8 I CB -0.454 37.538 38.000 -0.013 0.000 1.051 8 I HN 0.381 nan 8.210 nan 0.000 0.413 9 Q N -0.099 119.659 119.800 -0.069 0.000 2.030 9 Q HA -0.254 4.081 4.340 -0.009 0.000 0.204 9 Q C 2.385 178.329 176.000 -0.094 0.000 0.986 9 Q CA 1.743 57.476 55.803 -0.117 0.000 0.843 9 Q CB -0.184 28.424 28.738 -0.216 0.000 0.904 9 Q HN 0.529 nan 8.270 nan 0.000 0.420 10 H N 0.224 119.242 119.070 -0.086 0.000 2.319 10 H HA -0.161 4.390 4.556 -0.009 0.000 0.297 10 H C 2.192 177.502 175.328 -0.031 0.000 1.097 10 H CA 1.529 57.539 56.048 -0.063 0.000 1.285 10 H CB -0.332 29.388 29.762 -0.070 0.000 1.368 10 H HN 0.239 nan 8.280 nan 0.000 0.495 11 L N 0.388 121.682 121.223 0.118 0.000 2.012 11 L HA -0.195 4.139 4.340 -0.009 0.000 0.210 11 L C 2.403 179.299 176.870 0.043 0.000 1.073 11 L CA 1.065 55.946 54.840 0.068 0.000 0.748 11 L CB -0.441 41.651 42.059 0.056 0.000 0.891 11 L HN 0.246 nan 8.230 nan 0.000 0.431 12 N N 0.165 118.879 118.700 0.024 0.000 2.364 12 N HA -0.195 4.539 4.740 -0.009 0.000 0.183 12 N C 1.763 177.275 175.510 0.004 0.000 1.022 12 N CA 1.074 54.128 53.050 0.006 0.000 0.883 12 N CB 0.058 38.539 38.487 -0.011 0.000 0.965 12 N HN 0.350 nan 8.380 nan 0.000 0.438 13 K N 0.754 121.161 120.400 0.010 0.000 2.007 13 K HA -0.014 4.300 4.320 -0.009 0.000 0.206 13 K C 1.888 178.502 176.600 0.024 0.000 1.047 13 K CA 0.698 56.992 56.287 0.011 0.000 0.937 13 K CB 0.029 32.541 32.500 0.021 0.000 0.718 13 K HN -0.089 nan 8.250 nan 0.000 0.438 14 I N 1.975 122.570 120.570 0.041 0.000 2.194 14 I HA -0.270 3.895 4.170 -0.009 0.000 0.246 14 I C 2.399 178.530 176.117 0.022 0.000 1.093 14 I CA 1.046 62.365 61.300 0.031 0.000 1.355 14 I CB -1.342 36.676 38.000 0.029 0.000 1.046 14 I HN 0.334 nan 8.210 nan 0.000 0.413 15 L N 1.632 122.869 121.223 0.022 0.000 2.079 15 L HA -0.076 4.258 4.340 -0.009 0.000 0.210 15 L C 2.385 179.258 176.870 0.004 0.000 1.081 15 L CA 2.252 57.102 54.840 0.017 0.000 0.752 15 L CB -1.272 40.797 42.059 0.016 0.000 0.896 15 L HN 0.205 nan 8.230 nan 0.000 0.433 16 G N -0.642 108.158 108.800 -0.000 0.000 2.418 16 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.217 16 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.217 16 G C 1.402 176.293 174.900 -0.016 0.000 1.158 16 G CA 0.816 45.909 45.100 -0.011 0.000 0.771 16 G HN 0.487 nan 8.290 nan 0.000 0.545 17 N N 0.811 119.507 118.700 -0.006 0.000 2.166 17 N HA -0.057 4.677 4.740 -0.009 0.000 0.186 17 N C 2.084 177.581 175.510 -0.023 0.000 1.019 17 N CA 0.917 53.962 53.050 -0.009 0.000 0.856 17 N CB -0.174 38.319 38.487 0.011 0.000 0.993 17 N HN 0.293 nan 8.380 nan 0.000 0.426 18 E N 0.812 121.010 120.200 -0.004 0.000 2.107 18 E HA 0.002 4.347 4.350 -0.009 0.000 0.191 18 E C 2.227 178.799 176.600 -0.047 0.000 0.982 18 E CA 0.207 56.608 56.400 0.002 0.000 0.809 18 E CB -0.180 29.559 29.700 0.064 0.000 0.756 18 E HN 0.385 nan 8.360 nan 0.000 0.459 19 L N 0.545 121.743 121.223 -0.043 0.000 2.017 19 L HA -0.156 4.179 4.340 -0.009 0.000 0.208 19 L C 2.557 179.372 176.870 -0.090 0.000 1.073 19 L CA 0.966 55.770 54.840 -0.060 0.000 0.745 19 L CB -0.518 41.513 42.059 -0.046 0.000 0.894 19 L HN 0.094 nan 8.230 nan 0.000 0.432 20 I N 0.153 120.669 120.570 -0.091 0.000 2.163 20 I HA -0.321 3.844 4.170 -0.009 0.000 0.243 20 I C 2.838 178.832 176.117 -0.205 0.000 1.085 20 I CA 1.406 62.636 61.300 -0.115 0.000 1.347 20 I CB -0.537 37.411 38.000 -0.087 0.000 1.044 20 I HN 0.215 nan 8.210 nan 0.000 0.408 21 A N 1.002 123.655 122.820 -0.278 0.000 1.902 21 A HA -0.154 4.161 4.320 -0.009 0.000 0.217 21 A C 2.306 179.540 177.584 -0.584 0.000 1.181 21 A CA 1.356 53.008 52.037 -0.641 0.000 0.623 21 A CB -0.818 17.828 19.000 -0.589 0.000 0.818 21 A HN 0.370 nan 8.150 nan 0.000 0.443 22 I N 0.237 120.656 120.570 -0.252 0.000 2.113 22 I HA -0.371 3.794 4.170 -0.009 0.000 0.242 22 I C 2.199 178.291 176.117 -0.042 0.000 1.064 22 I CA 1.906 63.143 61.300 -0.104 0.000 1.320 22 I CB -0.533 37.418 38.000 -0.082 0.000 1.028 22 I HN 0.337 nan 8.210 nan 0.000 0.406 23 N N 0.201 118.849 118.700 -0.087 0.000 2.171 23 N HA -0.204 4.530 4.740 -0.009 0.000 0.184 23 N C 1.721 177.214 175.510 -0.030 0.000 1.021 23 N CA 0.941 53.968 53.050 -0.038 0.000 0.854 23 N CB -0.407 38.037 38.487 -0.072 0.000 0.994 23 N HN 0.415 nan 8.380 nan 0.000 0.426 24 Q N -0.600 119.117 119.800 -0.139 0.000 2.096 24 Q HA -0.175 4.159 4.340 -0.009 0.000 0.204 24 Q C 1.131 177.072 176.000 -0.099 0.000 0.982 24 Q CA 1.389 57.063 55.803 -0.216 0.000 0.850 24 Q CB -0.073 28.521 28.738 -0.240 0.000 0.901 24 Q HN 0.377 nan 8.270 nan 0.000 0.422 25 Y N -0.896 119.391 120.300 -0.021 0.000 2.286 25 Y HA -0.101 4.445 4.550 -0.007 0.000 0.293 25 Y C 1.918 177.889 175.900 0.120 0.000 1.124 25 Y CA 0.250 58.412 58.100 0.105 0.000 1.178 25 Y CB -0.948 37.603 38.460 0.152 0.000 1.010 25 Y HN 0.197 nan 8.280 nan 0.000 0.536 26 F N -0.018 120.020 119.950 0.148 0.000 2.171 26 F HA -0.199 4.325 4.527 -0.006 0.000 0.300 26 F C 2.212 178.059 175.800 0.078 0.000 1.090 26 F CA 1.105 59.165 58.000 0.099 0.000 1.293 26 F CB -0.286 38.733 39.000 0.033 0.000 1.013 26 F HN 0.046 nan 8.300 nan 0.000 0.486 27 L N -0.412 120.929 121.223 0.198 0.000 2.068 27 L HA -0.125 4.210 4.340 -0.009 0.000 0.204 27 L C 2.328 179.196 176.870 -0.004 0.000 1.076 27 L CA 1.897 56.786 54.840 0.082 0.000 0.753 27 L CB -1.197 40.876 42.059 0.022 0.000 0.910 27 L HN 0.171 nan 8.230 nan 0.000 0.439 28 H N -1.436 117.577 119.070 -0.094 0.000 2.357 28 H HA -0.209 4.342 4.556 -0.008 0.000 0.296 28 H C 2.418 177.614 175.328 -0.221 0.000 1.108 28 H CA 1.390 57.257 56.048 -0.303 0.000 1.273 28 H CB -0.004 29.625 29.762 -0.221 0.000 1.367 28 H HN 0.506 nan 8.280 nan 0.000 0.498 29 S N 0.288 116.067 115.700 0.132 0.000 2.382 29 S HA -0.148 4.316 4.470 -0.009 0.000 0.228 29 S C 2.113 176.716 174.600 0.005 0.000 1.027 29 S CA 1.102 59.400 58.200 0.164 0.000 0.991 29 S CB 0.061 63.280 63.200 0.032 0.000 0.823 29 S HN 0.202 nan 8.310 nan 0.000 0.469 30 R N 0.353 120.768 120.500 -0.141 0.000 2.193 30 R HA 0.346 4.680 4.340 -0.009 0.000 0.213 30 R C 2.223 178.405 176.300 -0.196 0.000 1.055 30 R CA 0.887 56.898 56.100 -0.148 0.000 0.995 30 R CB -0.560 29.671 30.300 -0.116 0.000 0.893 30 R HN 0.502 nan 8.270 nan 0.000 0.459 31 M N -1.627 117.779 119.600 -0.323 0.000 2.077 31 M HA -0.164 4.311 4.480 -0.009 0.000 0.261 31 M C 1.378 177.255 176.300 -0.704 0.000 1.070 31 M CA 1.398 56.280 55.300 -0.696 0.000 1.125 31 M CB -0.294 31.736 32.600 -0.950 0.000 1.339 31 M HN 0.156 nan 8.290 nan 0.000 0.409 32 W N 1.408 122.483 121.300 -0.375 0.000 2.321 32 W HA -0.188 4.468 4.660 -0.008 0.000 0.306 32 W C 2.034 178.542 176.519 -0.018 0.000 1.217 32 W CA 1.432 58.731 57.345 -0.077 0.000 1.257 32 W CB -1.457 28.021 29.460 0.030 0.000 1.145 32 W HN 0.448 nan 8.180 nan 0.000 0.509 33 N N -0.008 118.778 118.700 0.144 0.000 2.080 33 N HA -0.205 4.529 4.740 -0.009 0.000 0.189 33 N C 1.357 176.903 175.510 0.061 0.000 1.036 33 N CA 1.511 54.611 53.050 0.084 0.000 0.846 33 N CB -0.617 37.878 38.487 0.013 0.000 1.015 33 N HN -0.016 nan 8.380 nan 0.000 0.423 34 D N 0.348 120.726 120.400 -0.036 0.000 2.149 34 D HA -0.200 4.434 4.640 -0.009 0.000 0.194 34 D C 1.109 177.490 176.300 0.136 0.000 1.001 34 D CA 1.161 55.146 54.000 -0.025 0.000 0.849 34 D CB -0.010 40.693 40.800 -0.162 0.000 0.939 34 D HN 0.330 nan 8.370 nan 0.000 0.449 35 W N 0.025 121.382 121.300 0.095 0.000 3.077 35 W HA 0.366 5.021 4.660 -0.008 0.000 0.245 35 W C 1.759 178.334 176.519 0.093 0.000 1.316 35 W CA 0.963 58.367 57.345 0.097 0.000 1.537 35 W CB -0.681 28.860 29.460 0.136 0.000 1.131 35 W HN 0.278 nan 8.180 nan 0.000 0.695 36 G N 0.506 109.478 108.800 0.287 0.000 2.143 36 G HA2 -0.303 3.651 3.960 -0.009 0.000 0.249 36 G HA3 -0.303 3.651 3.960 -0.009 0.000 0.249 36 G C 0.170 175.169 174.900 0.164 0.000 0.981 36 G CA -0.175 45.036 45.100 0.185 0.000 0.665 36 G HN 0.207 nan 8.290 nan 0.000 0.528 37 L N 0.437 121.806 121.223 0.244 0.000 2.536 37 L HA 0.299 4.634 4.340 -0.009 0.000 0.242 37 L C 1.806 178.737 176.870 0.101 0.000 1.280 37 L CA -0.304 54.633 54.840 0.162 0.000 1.221 37 L CB 0.297 42.501 42.059 0.241 0.000 1.449 37 L HN 0.125 nan 8.230 nan 0.000 0.405 38 K N 0.235 120.683 120.400 0.080 0.000 2.365 38 K HA -0.066 4.248 4.320 -0.009 0.000 0.199 38 K C 1.977 178.610 176.600 0.056 0.000 1.045 38 K CA 0.591 56.923 56.287 0.075 0.000 0.962 38 K CB 0.200 32.746 32.500 0.077 0.000 0.759 38 K HN 0.389 nan 8.250 nan 0.000 0.469 39 R N 0.722 121.247 120.500 0.042 0.000 2.080 39 R HA 0.057 4.392 4.340 -0.009 0.000 0.222 39 R C 2.142 178.480 176.300 0.063 0.000 1.107 39 R CA 0.517 56.655 56.100 0.064 0.000 0.980 39 R CB 0.015 30.339 30.300 0.041 0.000 0.879 39 R HN 0.099 nan 8.270 nan 0.000 0.439 40 L N -0.271 120.896 121.223 -0.093 0.000 2.046 40 L HA -0.109 4.226 4.340 -0.009 0.000 0.208 40 L C 2.472 179.280 176.870 -0.103 0.000 1.077 40 L CA 1.501 56.097 54.840 -0.407 0.000 0.747 40 L CB -0.739 40.586 42.059 -1.223 0.000 0.896 40 L HN 0.418 nan 8.230 nan 0.000 0.432 41 G N -0.456 108.395 108.800 0.084 0.000 2.491 41 G HA2 -0.345 3.609 3.960 -0.009 0.000 0.218 41 G HA3 -0.345 3.609 3.960 -0.009 0.000 0.218 41 G C 1.705 176.694 174.900 0.149 0.000 1.180 41 G CA 1.021 46.246 45.100 0.210 0.000 0.774 41 G HN 0.505 nan 8.290 nan 0.000 0.562 42 A N 0.115 122.999 122.820 0.108 0.000 1.873 42 A HA -0.067 4.248 4.320 -0.009 0.000 0.215 42 A C 2.079 179.817 177.584 0.257 0.000 1.186 42 A CA 2.043 54.154 52.037 0.123 0.000 0.616 42 A CB -0.887 18.182 19.000 0.115 0.000 0.823 42 A HN 0.590 nan 8.150 nan 0.000 0.442 43 H N -0.671 118.478 119.070 0.131 0.000 2.290 43 H HA -0.185 4.365 4.556 -0.009 0.000 0.298 43 H C 2.105 177.460 175.328 0.046 0.000 1.087 43 H CA 2.193 58.281 56.048 0.068 0.000 1.291 43 H CB -0.005 29.726 29.762 -0.052 0.000 1.369 43 H HN 0.500 nan 8.280 nan 0.000 0.492 44 E N -0.438 119.932 120.200 0.283 0.000 2.110 44 E HA -0.222 4.123 4.350 -0.009 0.000 0.193 44 E C 1.993 178.682 176.600 0.148 0.000 0.988 44 E CA 1.270 57.827 56.400 0.262 0.000 0.804 44 E CB -0.554 29.449 29.700 0.505 0.000 0.745 44 E HN 0.667 nan 8.360 nan 0.000 0.458 45 Y N -0.095 120.188 120.300 -0.029 0.000 2.207 45 Y HA -0.272 4.273 4.550 -0.009 0.000 0.287 45 Y C 1.875 177.670 175.900 -0.174 0.000 1.156 45 Y CA 2.477 60.474 58.100 -0.172 0.000 1.182 45 Y CB -0.373 37.911 38.460 -0.293 0.000 0.979 45 Y HN 0.249 nan 8.280 nan 0.000 0.521 46 H N -0.534 118.488 119.070 -0.080 0.000 2.436 46 H HA -0.066 4.485 4.556 -0.009 0.000 0.294 46 H C 2.028 177.186 175.328 -0.284 0.000 1.048 46 H CA 1.242 57.152 56.048 -0.229 0.000 1.353 46 H CB 0.205 29.830 29.762 -0.228 0.000 1.414 46 H HN 0.348 nan 8.280 nan 0.000 0.536 47 E N 0.010 120.102 120.200 -0.179 0.000 2.106 47 E HA -0.149 4.196 4.350 -0.009 0.000 0.192 47 E C 2.298 178.918 176.600 0.034 0.000 0.984 47 E CA 0.706 56.968 56.400 -0.229 0.000 0.806 47 E CB -0.206 29.180 29.700 -0.524 0.000 0.750 47 E HN 0.266 nan 8.360 nan 0.000 0.458 48 S N 0.863 116.613 115.700 0.084 0.000 2.353 48 S HA -0.134 4.331 4.470 -0.009 0.000 0.222 48 S C 2.013 176.587 174.600 -0.043 0.000 1.035 48 S CA 0.904 59.182 58.200 0.131 0.000 1.025 48 S CB -0.088 63.208 63.200 0.159 0.000 0.902 48 S HN 0.122 nan 8.310 nan 0.000 0.440 49 I N 1.992 122.435 120.570 -0.211 0.000 2.361 49 I HA -0.134 4.030 4.170 -0.009 0.000 0.251 49 I C 2.003 178.017 176.117 -0.172 0.000 1.133 49 I CA 1.327 62.499 61.300 -0.213 0.000 1.413 49 I CB -1.474 36.353 38.000 -0.289 0.000 1.073 49 I HN 0.319 nan 8.210 nan 0.000 0.424 50 D N 0.860 121.154 120.400 -0.176 0.000 2.178 50 D HA -0.154 4.480 4.640 -0.009 0.000 0.201 50 D C 2.114 178.144 176.300 -0.450 0.000 0.980 50 D CA 0.985 54.816 54.000 -0.283 0.000 0.842 50 D CB 0.093 40.764 40.800 -0.215 0.000 0.948 50 D HN 0.409 nan 8.370 nan 0.000 0.472 51 E N 0.011 120.109 120.200 -0.169 0.000 2.122 51 E HA 0.011 4.355 4.350 -0.009 0.000 0.190 51 E C 2.303 178.868 176.600 -0.058 0.000 0.977 51 E CA 0.178 56.550 56.400 -0.046 0.000 0.820 51 E CB -0.175 29.571 29.700 0.077 0.000 0.770 51 E HN 0.403 nan 8.360 nan 0.000 0.462 52 M N 0.770 120.323 119.600 -0.079 0.000 2.195 52 M HA -0.180 4.294 4.480 -0.009 0.000 0.260 52 M C 2.104 178.364 176.300 -0.066 0.000 1.066 52 M CA 1.503 56.763 55.300 -0.067 0.000 1.089 52 M CB -0.422 32.132 32.600 -0.077 0.000 1.377 52 M HN -0.037 nan 8.290 nan 0.000 0.411 53 K N -0.511 119.811 120.400 -0.129 0.000 2.062 53 K HA -0.085 4.229 4.320 -0.009 0.000 0.205 53 K C 1.707 178.293 176.600 -0.024 0.000 1.051 53 K CA 1.206 57.429 56.287 -0.106 0.000 0.941 53 K CB -0.263 32.138 32.500 -0.165 0.000 0.719 53 K HN 0.513 nan 8.250 nan 0.000 0.440 54 H N 0.121 119.194 119.070 0.004 0.000 2.387 54 H HA -0.120 4.430 4.556 -0.010 0.000 0.299 54 H C 2.124 177.456 175.328 0.007 0.000 1.099 54 H CA 0.876 56.930 56.048 0.011 0.000 1.315 54 H CB 0.029 29.803 29.762 0.020 0.000 1.380 54 H HN 0.265 nan 8.280 nan 0.000 0.513 55 A N 0.932 123.823 122.820 0.119 0.000 1.877 55 A HA -0.239 4.075 4.320 -0.009 0.000 0.216 55 A C 2.072 179.683 177.584 0.045 0.000 1.186 55 A CA 1.823 53.897 52.037 0.061 0.000 0.620 55 A CB -0.477 18.536 19.000 0.022 0.000 0.822 55 A HN 0.381 nan 8.150 nan 0.000 0.443 56 D N -0.130 120.289 120.400 0.030 0.000 2.126 56 D HA -0.187 4.448 4.640 -0.009 0.000 0.190 56 D C 1.857 178.178 176.300 0.035 0.000 1.001 56 D CA 1.534 55.547 54.000 0.022 0.000 0.841 56 D CB -0.121 40.684 40.800 0.008 0.000 0.949 56 D HN 0.304 nan 8.370 nan 0.000 0.446 57 K N -0.086 120.345 120.400 0.051 0.000 2.097 57 K HA -0.100 4.214 4.320 -0.009 0.000 0.206 57 K C 2.467 179.099 176.600 0.053 0.000 1.049 57 K CA 0.408 56.726 56.287 0.052 0.000 0.933 57 K CB -0.355 32.188 32.500 0.071 0.000 0.717 57 K HN 0.320 nan 8.250 nan 0.000 0.442 58 L N 0.610 121.867 121.223 0.057 0.000 2.027 58 L HA -0.131 4.204 4.340 -0.009 0.000 0.206 58 L C 2.416 179.315 176.870 0.049 0.000 1.074 58 L CA 0.907 55.778 54.840 0.051 0.000 0.745 58 L CB -0.392 41.695 42.059 0.047 0.000 0.898 58 L HN 0.073 nan 8.230 nan 0.000 0.433 59 I N -0.225 120.369 120.570 0.041 0.000 2.194 59 I HA -0.320 3.845 4.170 -0.009 0.000 0.246 59 I C 2.354 178.501 176.117 0.050 0.000 1.093 59 I CA 1.462 62.784 61.300 0.037 0.000 1.355 59 I CB -0.312 37.702 38.000 0.024 0.000 1.046 59 I HN 0.303 nan 8.210 nan 0.000 0.413 60 E N 0.213 120.444 120.200 0.052 0.000 2.072 60 E HA -0.239 4.105 4.350 -0.009 0.000 0.191 60 E C 2.213 178.878 176.600 0.109 0.000 0.985 60 E CA 0.788 57.227 56.400 0.065 0.000 0.801 60 E CB -0.038 29.686 29.700 0.040 0.000 0.750 60 E HN 0.207 nan 8.360 nan 0.000 0.452 61 R N 1.161 121.722 120.500 0.101 0.000 2.075 61 R HA -0.077 4.258 4.340 -0.009 0.000 0.232 61 R C 1.954 178.354 176.300 0.167 0.000 1.126 61 R CA 1.244 57.434 56.100 0.150 0.000 0.963 61 R CB -0.543 29.819 30.300 0.105 0.000 0.858 61 R HN 0.154 nan 8.270 nan 0.000 0.435 62 I N -0.034 120.596 120.570 0.100 0.000 2.127 62 I HA -0.291 3.874 4.170 -0.009 0.000 0.241 62 I C 1.692 177.844 176.117 0.058 0.000 1.075 62 I CA 0.874 62.214 61.300 0.065 0.000 1.334 62 I CB -0.292 37.733 38.000 0.041 0.000 1.040 62 I HN 0.170 nan 8.210 nan 0.000 0.405 63 L N -0.061 121.204 121.223 0.070 0.000 2.013 63 L HA -0.269 4.066 4.340 -0.009 0.000 0.212 63 L C 2.428 179.344 176.870 0.076 0.000 1.073 63 L CA 1.986 56.862 54.840 0.060 0.000 0.753 63 L CB -1.584 40.516 42.059 0.069 0.000 0.890 63 L HN 0.259 nan 8.230 nan 0.000 0.432 64 F N 0.206 120.161 119.950 0.008 0.000 2.171 64 F HA -0.171 4.350 4.527 -0.009 0.000 0.300 64 F C 1.970 177.776 175.800 0.010 0.000 1.090 64 F CA 1.262 59.268 58.000 0.010 0.000 1.293 64 F CB -0.221 38.787 39.000 0.013 0.000 1.013 64 F HN 0.009 nan 8.300 nan 0.000 0.486 65 L N 0.307 121.410 121.223 -0.200 0.000 2.627 65 L HA 0.081 4.416 4.340 -0.009 0.000 0.232 65 L C 0.593 177.351 176.870 -0.186 0.000 1.150 65 L CA 0.454 55.127 54.840 -0.280 0.000 0.917 65 L CB -0.854 41.160 42.059 -0.075 0.000 1.104 65 L HN 0.173 nan 8.230 nan 0.000 0.445 66 E N -0.215 119.895 120.200 -0.151 0.000 2.791 66 E HA -0.169 4.175 4.350 -0.009 0.000 0.271 66 E C 0.821 177.387 176.600 -0.056 0.000 1.044 66 E CA 0.373 56.716 56.400 -0.095 0.000 0.814 66 E CB -1.008 28.625 29.700 -0.112 0.000 1.400 66 E HN 0.640 nan 8.360 nan 0.000 0.423 67 G N -0.383 108.395 108.800 -0.036 0.000 2.525 67 G HA2 0.590 4.545 3.960 -0.009 0.000 0.287 67 G HA3 0.590 4.545 3.960 -0.009 0.000 0.287 67 G C -0.321 174.570 174.900 -0.015 0.000 1.350 67 G CA -0.727 44.359 45.100 -0.024 0.000 1.039 67 G HN 0.080 nan 8.290 nan 0.000 0.513 68 L N 1.478 122.692 121.223 -0.014 0.000 2.318 68 L HA 0.296 4.631 4.340 -0.009 0.000 0.277 68 L C -2.202 174.663 176.870 -0.007 0.000 1.008 68 L CA -1.670 53.163 54.840 -0.011 0.000 0.846 68 L CB 2.122 44.172 42.059 -0.015 0.000 1.220 68 L HN 0.274 nan 8.230 nan 0.000 0.423 69 P HA -0.012 nan 4.420 nan 0.000 0.264 69 P C -0.752 176.544 177.300 -0.006 0.000 1.193 69 P CA -0.060 63.040 63.100 0.001 0.000 0.763 69 P CB 0.429 32.133 31.700 0.006 0.000 0.810 70 N N 3.198 121.893 118.700 -0.008 0.000 2.609 70 N HA 0.169 4.904 4.740 -0.009 0.000 0.234 70 N C -0.281 175.220 175.510 -0.014 0.000 1.001 70 N CA -0.240 52.802 53.050 -0.013 0.000 0.926 70 N CB -0.139 38.338 38.487 -0.017 0.000 1.130 70 N HN 0.115 nan 8.380 nan 0.000 0.510 71 L N 2.433 123.646 121.223 -0.016 0.000 2.667 71 L HA 0.295 4.630 4.340 -0.009 0.000 0.232 71 L C 1.825 178.681 176.870 -0.024 0.000 1.138 71 L CA 0.229 55.057 54.840 -0.020 0.000 0.921 71 L CB 0.146 42.193 42.059 -0.021 0.000 1.180 71 L HN 0.532 nan 8.230 nan 0.000 0.487 72 Q N -0.087 119.700 119.800 -0.022 0.000 2.302 72 Q HA 0.024 4.358 4.340 -0.009 0.000 0.202 72 Q C -0.144 175.842 176.000 -0.024 0.000 0.936 72 Q CA 0.912 56.702 55.803 -0.023 0.000 0.886 72 Q CB 0.421 29.147 28.738 -0.020 0.000 0.986 72 Q HN 0.213 nan 8.270 nan 0.000 0.487 73 D N 1.029 121.415 120.400 -0.024 0.000 2.456 73 D HA 0.158 4.793 4.640 -0.009 0.000 0.219 73 D C -1.117 175.168 176.300 -0.026 0.000 1.126 73 D CA -0.270 53.715 54.000 -0.024 0.000 0.890 73 D CB 0.858 41.645 40.800 -0.023 0.000 1.025 73 D HN 0.147 nan 8.370 nan 0.000 0.511 74 L N 2.817 124.023 121.223 -0.029 0.000 2.268 74 L HA 0.461 4.795 4.340 -0.009 0.000 0.289 74 L C 0.920 177.772 176.870 -0.031 0.000 1.064 74 L CA -0.213 54.607 54.840 -0.034 0.000 0.824 74 L CB 0.750 42.786 42.059 -0.038 0.000 1.202 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 G N 3.836 112.618 108.800 -0.030 0.000 2.418 75 G HA2 0.010 3.965 3.960 -0.009 0.000 0.276 75 G HA3 0.010 3.965 3.960 -0.009 0.000 0.276 75 G C -0.560 174.324 174.900 -0.028 0.000 1.442 75 G CA -0.380 44.704 45.100 -0.026 0.000 1.066 75 G HN 0.769 nan 8.290 nan 0.000 0.553 76 K N -0.582 119.804 120.400 -0.023 0.000 2.253 76 K HA 0.448 4.763 4.320 -0.009 0.000 0.277 76 K C -0.623 175.962 176.600 -0.025 0.000 1.053 76 K CA -0.574 55.702 56.287 -0.020 0.000 0.892 76 K CB 0.833 33.327 32.500 -0.010 0.000 1.102 76 K HN 0.095 nan 8.250 nan 0.000 0.469 77 L N 4.904 126.107 121.223 -0.032 0.000 2.397 77 L HA 0.258 4.593 4.340 -0.009 0.000 0.271 77 L C -0.389 176.467 176.870 -0.024 0.000 1.148 77 L CA 0.225 55.037 54.840 -0.046 0.000 0.825 77 L CB 0.719 42.744 42.059 -0.057 0.000 1.117 77 L HN 0.672 nan 8.230 nan 0.000 0.456 78 L N 5.402 126.614 121.223 -0.018 0.000 2.426 78 L HA 0.368 4.703 4.340 -0.009 0.000 0.255 78 L C -0.729 176.181 176.870 0.067 0.000 1.080 78 L CA -0.501 54.358 54.840 0.032 0.000 0.960 78 L CB 0.385 42.481 42.059 0.063 0.000 1.326 78 L HN 0.331 nan 8.230 nan 0.000 0.441 79 I N 1.954 122.563 120.570 0.066 0.000 2.312 79 I HA 0.331 4.496 4.170 -0.009 0.000 0.291 79 I C 1.133 177.364 176.117 0.190 0.000 1.031 79 I CA -0.076 61.314 61.300 0.150 0.000 1.293 79 I CB 0.857 38.892 38.000 0.059 0.000 1.403 79 I HN 0.388 nan 8.210 nan 0.000 0.484 80 G N 5.018 113.976 108.800 0.263 0.000 2.588 80 G HA2 0.439 4.393 3.960 -0.009 0.000 0.281 80 G HA3 0.439 4.393 3.960 -0.009 0.000 0.281 80 G C 0.382 175.328 174.900 0.077 0.000 1.236 80 G CA -0.253 44.903 45.100 0.093 0.000 0.969 80 G HN 0.713 nan 8.290 nan 0.000 0.504 81 E N -1.145 119.107 120.200 0.086 0.000 2.508 81 E HA 0.081 4.426 4.350 -0.009 0.000 0.217 81 E C -0.082 176.631 176.600 0.188 0.000 0.896 81 E CA -0.163 56.325 56.400 0.147 0.000 1.118 81 E CB 0.549 30.305 29.700 0.094 0.000 1.133 81 E HN 0.558 nan 8.360 nan 0.000 0.526 82 N N -0.593 118.167 118.700 0.100 0.000 2.509 82 N HA 0.154 4.889 4.740 -0.009 0.000 0.280 82 N C 0.452 176.037 175.510 0.126 0.000 1.306 82 N CA -0.562 52.511 53.050 0.039 0.000 0.782 82 N CB 0.913 39.368 38.487 -0.053 0.000 1.493 82 N HN -0.353 nan 8.380 nan 0.000 0.498 83 T N -0.347 114.346 114.554 0.231 0.000 2.685 83 T HA -0.268 4.077 4.350 -0.009 0.000 0.268 83 T C 1.398 176.246 174.700 0.246 0.000 1.034 83 T CA 2.129 64.498 62.100 0.448 0.000 1.149 83 T CB -0.339 68.820 68.868 0.486 0.000 0.860 83 T HN 0.685 nan 8.240 nan 0.000 0.449 84 Q N 0.517 120.374 119.800 0.096 0.000 2.079 84 Q HA -0.093 4.241 4.340 -0.009 0.000 0.200 84 Q C 2.245 178.258 176.000 0.021 0.000 0.974 84 Q CA 1.431 57.244 55.803 0.018 0.000 0.840 84 Q CB -0.038 28.684 28.738 -0.027 0.000 0.898 84 Q HN 0.571 nan 8.270 nan 0.000 0.430 85 E N -0.425 119.790 120.200 0.024 0.000 2.153 85 E HA -0.189 4.155 4.350 -0.009 0.000 0.194 85 E C 1.920 178.528 176.600 0.014 0.000 0.988 85 E CA 1.183 57.596 56.400 0.022 0.000 0.811 85 E CB 0.008 29.724 29.700 0.026 0.000 0.746 85 E HN 0.442 nan 8.360 nan 0.000 0.466 86 M N 0.095 119.659 119.600 -0.061 0.000 2.086 86 M HA -0.176 4.298 4.480 -0.009 0.000 0.261 86 M C 2.168 178.468 176.300 -0.001 0.000 1.067 86 M CA 1.323 56.444 55.300 -0.299 0.000 1.116 86 M CB -0.121 31.983 32.600 -0.827 0.000 1.348 86 M HN 0.111 nan 8.290 nan 0.000 0.407 87 L N -0.591 120.701 121.223 0.115 0.000 2.046 87 L HA -0.227 4.108 4.340 -0.009 0.000 0.208 87 L C 2.637 179.553 176.870 0.077 0.000 1.077 87 L CA 1.099 56.019 54.840 0.132 0.000 0.747 87 L CB -0.636 41.455 42.059 0.053 0.000 0.896 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 Q N -0.470 119.361 119.800 0.050 0.000 2.167 88 Q HA -0.163 4.171 4.340 -0.009 0.000 0.202 88 Q C 2.249 178.294 176.000 0.075 0.000 0.970 88 Q CA 1.729 57.555 55.803 0.038 0.000 0.855 88 Q CB -0.442 28.309 28.738 0.021 0.000 0.911 88 Q HN 0.484 nan 8.270 nan 0.000 0.438 89 C N 0.564 119.937 119.300 0.122 0.000 2.450 89 C HA -0.052 4.403 4.460 -0.009 0.000 0.279 89 C C 1.843 176.958 174.990 0.209 0.000 1.335 89 C CA 0.698 59.816 59.018 0.167 0.000 1.749 89 C CB -0.724 27.165 27.740 0.249 0.000 1.963 89 C HN 0.540 nan 8.230 nan 0.000 0.501 90 D N 0.571 121.122 120.400 0.252 0.000 2.137 90 D HA -0.061 4.574 4.640 -0.009 0.000 0.202 90 D C 1.901 178.279 176.300 0.130 0.000 0.970 90 D CA 0.606 54.782 54.000 0.293 0.000 0.837 90 D CB -0.551 40.390 40.800 0.235 0.000 0.981 90 D HN 0.260 nan 8.370 nan 0.000 0.475 91 L N 1.222 122.478 121.223 0.056 0.000 2.083 91 L HA -0.123 4.212 4.340 -0.009 0.000 0.209 91 L C 1.473 178.368 176.870 0.042 0.000 1.083 91 L CA 1.643 56.489 54.840 0.010 0.000 0.752 91 L CB -0.659 41.396 42.059 -0.007 0.000 0.899 91 L HN -0.085 nan 8.230 nan 0.000 0.433 92 N N -0.452 118.285 118.700 0.061 0.000 2.106 92 N HA -0.184 4.551 4.740 -0.009 0.000 0.188 92 N C 1.834 177.384 175.510 0.067 0.000 1.029 92 N CA 1.530 54.614 53.050 0.057 0.000 0.848 92 N CB -0.654 37.866 38.487 0.056 0.000 1.007 92 N HN 0.267 nan 8.380 nan 0.000 0.423 93 L N 2.213 123.492 121.223 0.094 0.000 2.021 93 L HA -0.179 4.156 4.340 -0.009 0.000 0.215 93 L C 2.010 178.941 176.870 0.102 0.000 1.074 93 L CA 1.821 56.719 54.840 0.097 0.000 0.760 93 L CB -0.584 41.555 42.059 0.134 0.000 0.889 93 L HN 0.136 nan 8.230 nan 0.000 0.433 94 E N -0.691 119.581 120.200 0.121 0.000 2.106 94 E HA -0.164 4.180 4.350 -0.009 0.000 0.192 94 E C 2.350 178.997 176.600 0.077 0.000 0.984 94 E CA 1.118 57.590 56.400 0.119 0.000 0.806 94 E CB -0.280 29.483 29.700 0.105 0.000 0.750 94 E HN 0.518 nan 8.360 nan 0.000 0.458 95 L N 0.898 122.155 121.223 0.057 0.000 2.083 95 L HA -0.190 4.145 4.340 -0.009 0.000 0.209 95 L C 2.522 179.417 176.870 0.042 0.000 1.083 95 L CA 1.030 55.895 54.840 0.043 0.000 0.752 95 L CB -0.351 41.728 42.059 0.033 0.000 0.899 95 L HN 0.028 nan 8.230 nan 0.000 0.433 96 K N 0.755 121.182 120.400 0.044 0.000 2.057 96 K HA -0.107 4.208 4.320 -0.009 0.000 0.206 96 K C 1.984 178.609 176.600 0.041 0.000 1.050 96 K CA 1.759 58.069 56.287 0.039 0.000 0.935 96 K CB -0.424 32.097 32.500 0.035 0.000 0.715 96 K HN 0.205 nan 8.250 nan 0.000 0.439 97 A N -0.352 122.498 122.820 0.050 0.000 1.898 97 A HA -0.104 4.211 4.320 -0.009 0.000 0.216 97 A C 2.332 179.941 177.584 0.042 0.000 1.181 97 A CA 2.143 54.209 52.037 0.048 0.000 0.620 97 A CB -1.208 17.832 19.000 0.067 0.000 0.819 97 A HN 0.427 nan 8.150 nan 0.000 0.442 98 T N -0.468 114.114 114.554 0.047 0.000 2.721 98 T HA -0.204 4.140 4.350 -0.009 0.000 0.268 98 T C 1.989 176.706 174.700 0.028 0.000 1.038 98 T CA 2.107 64.230 62.100 0.038 0.000 1.145 98 T CB -0.187 68.707 68.868 0.044 0.000 0.858 98 T HN 0.613 nan 8.240 nan 0.000 0.459 99 K N 0.626 121.044 120.400 0.031 0.000 1.991 99 K HA -0.092 4.223 4.320 -0.009 0.000 0.207 99 K C 2.016 178.634 176.600 0.029 0.000 1.045 99 K CA 1.627 57.931 56.287 0.029 0.000 0.937 99 K CB -0.130 32.389 32.500 0.030 0.000 0.720 99 K HN 0.156 nan 8.250 nan 0.000 0.438 100 D N 0.678 121.099 120.400 0.036 0.000 2.123 100 D HA -0.183 4.452 4.640 -0.009 0.000 0.196 100 D C 1.895 178.211 176.300 0.026 0.000 0.992 100 D CA 0.872 54.901 54.000 0.049 0.000 0.833 100 D CB -0.245 40.588 40.800 0.055 0.000 0.954 100 D HN 0.103 nan 8.370 nan 0.000 0.455 101 L N 1.055 122.285 121.223 0.012 0.000 2.013 101 L HA -0.164 4.170 4.340 -0.009 0.000 0.212 101 L C 2.418 179.272 176.870 -0.027 0.000 1.073 101 L CA 1.556 56.389 54.840 -0.012 0.000 0.753 101 L CB -0.690 41.366 42.059 -0.006 0.000 0.890 101 L HN -0.024 nan 8.230 nan 0.000 0.432 102 R N -0.902 119.592 120.500 -0.010 0.000 2.092 102 R HA -0.140 4.194 4.340 -0.009 0.000 0.231 102 R C 2.118 178.400 176.300 -0.029 0.000 1.119 102 R CA 1.299 57.393 56.100 -0.011 0.000 0.970 102 R CB -0.155 30.148 30.300 0.005 0.000 0.864 102 R HN 0.483 nan 8.270 nan 0.000 0.440 103 E N 0.423 120.607 120.200 -0.026 0.000 2.047 103 E HA -0.142 4.203 4.350 -0.009 0.000 0.191 103 E C 2.071 178.540 176.600 -0.218 0.000 0.987 103 E CA 1.036 57.415 56.400 -0.035 0.000 0.799 103 E CB -0.125 29.609 29.700 0.058 0.000 0.752 103 E HN 0.333 nan 8.360 nan 0.000 0.449 104 A N 1.225 123.820 122.820 -0.375 0.000 1.927 104 A HA -0.248 4.067 4.320 -0.009 0.000 0.220 104 A C 2.177 179.587 177.584 -0.291 0.000 1.185 104 A CA 1.477 53.129 52.037 -0.641 0.000 0.639 104 A CB -0.751 18.074 19.000 -0.292 0.000 0.820 104 A HN 0.188 nan 8.150 nan 0.000 0.451 105 I N -0.907 119.579 120.570 -0.140 0.000 2.252 105 I HA -0.185 3.980 4.170 -0.009 0.000 0.245 105 I C 2.349 178.440 176.117 -0.043 0.000 1.102 105 I CA 0.960 62.223 61.300 -0.061 0.000 1.385 105 I CB -0.349 37.636 38.000 -0.025 0.000 1.064 105 I HN 0.158 nan 8.210 nan 0.000 0.414 106 V N 0.559 120.448 119.914 -0.042 0.000 2.324 106 V HA -0.372 3.742 4.120 -0.009 0.000 0.250 106 V C 2.497 178.574 176.094 -0.029 0.000 1.060 106 V CA 2.489 64.778 62.300 -0.018 0.000 1.042 106 V CB -0.897 30.927 31.823 0.002 0.000 0.650 106 V HN 0.503 nan 8.190 nan 0.000 0.450 107 H N -1.417 117.582 119.070 -0.118 0.000 2.389 107 H HA -0.161 4.390 4.556 -0.008 0.000 0.299 107 H C 2.257 177.542 175.328 -0.072 0.000 1.081 107 H CA 2.167 58.173 56.048 -0.070 0.000 1.345 107 H CB -0.242 29.507 29.762 -0.022 0.000 1.393 107 H HN 0.439 nan 8.280 nan 0.000 0.520 108 C N 0.355 119.647 119.300 -0.014 0.000 2.429 108 C HA -0.088 4.367 4.460 -0.009 0.000 0.277 108 C C 2.650 177.555 174.990 -0.142 0.000 1.262 108 C CA 1.354 60.342 59.018 -0.050 0.000 1.733 108 C CB -0.536 27.192 27.740 -0.021 0.000 2.010 108 C HN 0.692 nan 8.230 nan 0.000 0.483 109 E N 1.037 121.189 120.200 -0.080 0.000 2.051 109 E HA -0.253 4.092 4.350 -0.009 0.000 0.192 109 E C 2.177 178.749 176.600 -0.047 0.000 0.991 109 E CA 1.797 58.186 56.400 -0.018 0.000 0.799 109 E CB -0.503 29.230 29.700 0.055 0.000 0.748 109 E HN 0.722 nan 8.360 nan 0.000 0.449 110 Q N -0.059 119.657 119.800 -0.140 0.000 2.084 110 Q HA -0.121 4.214 4.340 -0.009 0.000 0.202 110 Q C 1.793 177.584 176.000 -0.349 0.000 0.978 110 Q CA 2.095 57.781 55.803 -0.196 0.000 0.844 110 Q CB -0.035 28.541 28.738 -0.269 0.000 0.898 110 Q HN 0.348 nan 8.270 nan 0.000 0.426 111 V N -2.961 116.702 119.914 -0.417 0.000 3.577 111 V HA 0.154 4.269 4.120 -0.009 0.000 0.294 111 V C -0.312 175.535 176.094 -0.410 0.000 1.317 111 V CA 0.625 62.662 62.300 -0.439 0.000 1.169 111 V CB -1.338 30.320 31.823 -0.275 0.000 1.011 111 V HN 0.606 nan 8.190 nan 0.000 0.426 112 H N -0.950 117.876 119.070 -0.407 0.000 2.899 112 H HA -0.172 4.378 4.556 -0.009 0.000 0.282 112 H C 0.211 175.040 175.328 -0.832 0.000 1.198 112 H CA 0.675 56.244 56.048 -0.799 0.000 1.140 112 H CB -1.240 28.316 29.762 -0.342 0.000 1.317 112 H HN 0.652 nan 8.280 nan 0.000 0.375 113 D N 0.180 120.322 120.400 -0.431 0.000 2.631 113 D HA 0.060 4.695 4.640 -0.009 0.000 0.227 113 D C 0.607 176.816 176.300 -0.152 0.000 1.146 113 D CA -0.255 53.626 54.000 -0.197 0.000 1.009 113 D CB -0.236 40.529 40.800 -0.059 0.000 1.057 113 D HN 0.325 nan 8.370 nan 0.000 0.509 114 Y N 0.614 120.956 120.300 0.069 0.000 2.373 114 Y HA -0.096 4.448 4.550 -0.008 0.000 0.293 114 Y C 2.308 178.230 175.900 0.037 0.000 1.129 114 Y CA 0.292 58.418 58.100 0.044 0.000 1.226 114 Y CB -0.248 38.230 38.460 0.030 0.000 1.000 114 Y HN 0.189 nan 8.280 nan 0.000 0.549 115 V N -1.297 118.724 119.914 0.177 0.000 2.379 115 V HA -0.220 3.895 4.120 -0.009 0.000 0.245 115 V C 2.194 178.339 176.094 0.085 0.000 1.044 115 V CA 1.996 64.364 62.300 0.114 0.000 1.036 115 V CB -0.746 31.134 31.823 0.095 0.000 0.664 115 V HN 0.312 nan 8.190 nan 0.000 0.453 116 S N -0.344 115.405 115.700 0.082 0.000 2.382 116 S HA -0.219 4.246 4.470 -0.009 0.000 0.228 116 S C 2.095 176.724 174.600 0.049 0.000 1.027 116 S CA 1.530 59.768 58.200 0.064 0.000 0.991 116 S CB -0.408 62.830 63.200 0.064 0.000 0.823 116 S HN 0.523 nan 8.310 nan 0.000 0.469 117 R N 1.135 121.670 120.500 0.057 0.000 2.096 117 R HA -0.160 4.174 4.340 -0.009 0.000 0.235 117 R C 1.693 178.024 176.300 0.052 0.000 1.127 117 R CA 1.877 58.009 56.100 0.054 0.000 0.968 117 R CB -0.403 29.954 30.300 0.095 0.000 0.861 117 R HN 0.340 nan 8.270 nan 0.000 0.440 118 D N 0.150 120.590 120.400 0.066 0.000 2.123 118 D HA -0.120 4.514 4.640 -0.009 0.000 0.200 118 D C 2.010 178.328 176.300 0.030 0.000 0.976 118 D CA 0.713 54.742 54.000 0.050 0.000 0.831 118 D CB 0.069 40.903 40.800 0.056 0.000 0.974 118 D HN 0.185 nan 8.370 nan 0.000 0.469 119 L N 0.147 121.388 121.223 0.030 0.000 1.994 119 L HA -0.157 4.178 4.340 -0.009 0.000 0.208 119 L C 2.111 178.981 176.870 -0.000 0.000 1.071 119 L CA 1.084 55.935 54.840 0.020 0.000 0.745 119 L CB -0.213 41.862 42.059 0.028 0.000 0.892 119 L HN 0.178 nan 8.230 nan 0.000 0.431 120 L N -0.086 121.137 121.223 -0.001 0.000 2.042 120 L HA -0.276 4.058 4.340 -0.009 0.000 0.210 120 L C 2.975 179.829 176.870 -0.027 0.000 1.076 120 L CA 1.783 56.610 54.840 -0.022 0.000 0.749 120 L CB -0.742 41.307 42.059 -0.017 0.000 0.893 120 L HN 0.223 nan 8.230 nan 0.000 0.432 121 K N -0.491 119.906 120.400 -0.006 0.000 2.148 121 K HA -0.169 4.146 4.320 -0.009 0.000 0.204 121 K C 1.571 178.169 176.600 -0.004 0.000 1.050 121 K CA 1.587 57.874 56.287 -0.000 0.000 0.942 121 K CB -0.476 32.033 32.500 0.015 0.000 0.724 121 K HN 0.398 nan 8.250 nan 0.000 0.446 122 D N 0.520 120.918 120.400 -0.004 0.000 2.097 122 D HA -0.029 4.605 4.640 -0.009 0.000 0.195 122 D C 2.014 178.296 176.300 -0.030 0.000 0.989 122 D CA 1.854 55.856 54.000 0.003 0.000 0.827 122 D CB -0.224 40.589 40.800 0.020 0.000 0.966 122 D HN 0.429 nan 8.370 nan 0.000 0.456 123 I N 0.740 121.244 120.570 -0.110 0.000 2.208 123 I HA -0.265 3.900 4.170 -0.009 0.000 0.245 123 I C 2.484 178.500 176.117 -0.169 0.000 1.097 123 I CA 0.537 61.653 61.300 -0.308 0.000 1.363 123 I CB -0.214 37.557 38.000 -0.381 0.000 1.051 123 I HN 0.030 nan 8.210 nan 0.000 0.413 124 L N 1.215 122.391 121.223 -0.077 0.000 2.012 124 L HA -0.260 4.074 4.340 -0.009 0.000 0.210 124 L C 2.499 179.376 176.870 0.012 0.000 1.073 124 L CA 2.111 56.938 54.840 -0.022 0.000 0.748 124 L CB -0.779 41.276 42.059 -0.007 0.000 0.891 124 L HN 0.286 nan 8.230 nan 0.000 0.431 125 E N -1.145 119.064 120.200 0.017 0.000 2.118 125 E HA -0.258 4.087 4.350 -0.009 0.000 0.195 125 E C 2.188 178.829 176.600 0.069 0.000 0.992 125 E CA 1.342 57.767 56.400 0.041 0.000 0.804 125 E CB -0.191 29.531 29.700 0.037 0.000 0.741 125 E HN 0.666 nan 8.360 nan 0.000 0.458 126 S N 0.031 115.776 115.700 0.074 0.000 2.395 126 S HA -0.102 4.362 4.470 -0.009 0.000 0.225 126 S C 1.744 176.448 174.600 0.172 0.000 1.027 126 S CA 0.808 59.089 58.200 0.133 0.000 0.965 126 S CB -0.167 63.161 63.200 0.214 0.000 0.812 126 S HN 0.249 nan 8.310 nan 0.000 0.482 127 E N 1.481 121.769 120.200 0.148 0.000 2.153 127 E HA -0.098 4.246 4.350 -0.009 0.000 0.194 127 E C 2.016 178.721 176.600 0.176 0.000 0.988 127 E CA 1.029 57.547 56.400 0.197 0.000 0.811 127 E CB -0.416 29.370 29.700 0.143 0.000 0.746 127 E HN 0.746 nan 8.360 nan 0.000 0.466 128 E N 0.672 120.944 120.200 0.121 0.000 2.150 128 E HA -0.152 4.193 4.350 -0.009 0.000 0.193 128 E C 1.884 178.560 176.600 0.127 0.000 0.985 128 E CA 0.566 57.028 56.400 0.104 0.000 0.814 128 E CB 0.019 29.762 29.700 0.072 0.000 0.752 128 E HN 0.336 nan 8.360 nan 0.000 0.466 129 E N -0.314 119.974 120.200 0.147 0.000 2.150 129 E HA -0.175 4.169 4.350 -0.009 0.000 0.193 129 E C 1.927 178.683 176.600 0.260 0.000 0.985 129 E CA 0.696 57.197 56.400 0.168 0.000 0.814 129 E CB -0.051 29.732 29.700 0.137 0.000 0.752 129 E HN 0.367 nan 8.360 nan 0.000 0.466 130 H N -0.182 118.979 119.070 0.153 0.000 2.428 130 H HA -0.013 4.537 4.556 -0.009 0.000 0.296 130 H C 2.090 177.547 175.328 0.215 0.000 1.062 130 H CA 0.647 56.811 56.048 0.193 0.000 1.350 130 H CB 0.255 30.121 29.762 0.173 0.000 1.403 130 H HN 0.118 nan 8.280 nan 0.000 0.533 131 I N 0.671 121.335 120.570 0.156 0.000 2.226 131 I HA -0.246 3.918 4.170 -0.009 0.000 0.245 131 I C 2.362 178.526 176.117 0.078 0.000 1.100 131 I CA 1.426 62.760 61.300 0.057 0.000 1.374 131 I CB -0.165 37.868 38.000 0.056 0.000 1.057 131 I HN 0.316 nan 8.210 nan 0.000 0.413 132 D N 0.186 120.661 120.400 0.125 0.000 2.117 132 D HA -0.285 4.349 4.640 -0.009 0.000 0.197 132 D C 2.116 178.490 176.300 0.124 0.000 0.987 132 D CA 1.402 55.465 54.000 0.105 0.000 0.829 132 D CB -0.236 40.633 40.800 0.115 0.000 0.961 132 D HN 0.386 nan 8.370 nan 0.000 0.460 133 Y N 0.316 120.667 120.300 0.085 0.000 2.165 133 Y HA -0.185 4.359 4.550 -0.009 0.000 0.286 133 Y C 1.925 177.834 175.900 0.015 0.000 1.155 133 Y CA 1.329 59.474 58.100 0.075 0.000 1.164 133 Y CB -0.353 38.214 38.460 0.179 0.000 0.978 133 Y HN 0.003 nan 8.280 nan 0.000 0.513 134 L N 0.780 121.977 121.223 -0.043 0.000 2.044 134 L HA -0.126 4.208 4.340 -0.009 0.000 0.205 134 L C 2.315 179.068 176.870 -0.195 0.000 1.075 134 L CA 1.766 56.492 54.840 -0.190 0.000 0.747 134 L CB -1.373 40.626 42.059 -0.099 0.000 0.903 134 L HN 0.319 nan 8.230 nan 0.000 0.435 135 E N -1.249 118.886 120.200 -0.108 0.000 2.160 135 E HA -0.208 4.137 4.350 -0.009 0.000 0.195 135 E C 1.891 178.419 176.600 -0.121 0.000 0.991 135 E CA 1.669 58.014 56.400 -0.092 0.000 0.810 135 E CB -0.046 29.628 29.700 -0.043 0.000 0.742 135 E HN 0.477 nan 8.360 nan 0.000 0.466 136 T N 0.808 115.276 114.554 -0.145 0.000 2.851 136 T HA -0.101 4.243 4.350 -0.009 0.000 0.262 136 T C 1.749 176.339 174.700 -0.183 0.000 1.043 136 T CA 0.713 62.737 62.100 -0.128 0.000 1.140 136 T CB -0.002 68.816 68.868 -0.084 0.000 0.872 136 T HN 0.025 nan 8.240 nan 0.000 0.446 137 Q N 0.797 120.403 119.800 -0.323 0.000 2.061 137 Q HA -0.003 4.331 4.340 -0.009 0.000 0.204 137 Q C 2.360 178.122 176.000 -0.396 0.000 0.984 137 Q CA 1.060 56.652 55.803 -0.351 0.000 0.846 137 Q CB -0.897 27.535 28.738 -0.511 0.000 0.902 137 Q HN 0.321 nan 8.270 nan 0.000 0.421 138 L N 0.115 121.152 121.223 -0.309 0.000 2.012 138 L HA -0.083 4.252 4.340 -0.009 0.000 0.210 138 L C 2.310 179.049 176.870 -0.220 0.000 1.073 138 L CA 2.193 56.876 54.840 -0.262 0.000 0.748 138 L CB -1.655 40.304 42.059 -0.167 0.000 0.891 138 L HN 0.334 nan 8.230 nan 0.000 0.431 139 G N -1.167 107.537 108.800 -0.160 0.000 2.450 139 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.220 139 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.220 139 G C 1.737 176.575 174.900 -0.104 0.000 1.130 139 G CA 0.769 45.804 45.100 -0.108 0.000 0.760 139 G HN 0.372 nan 8.290 nan 0.000 0.557 140 L N -0.119 121.029 121.223 -0.124 0.000 2.240 140 L HA 0.151 4.486 4.340 -0.009 0.000 0.211 140 L C 2.707 179.527 176.870 -0.084 0.000 1.106 140 L CA 0.180 54.997 54.840 -0.039 0.000 0.793 140 L CB -0.150 41.971 42.059 0.104 0.000 0.927 140 L HN 0.199 nan 8.230 nan 0.000 0.446 141 I N -0.724 119.661 120.570 -0.307 0.000 2.286 141 I HA -0.269 3.895 4.170 -0.009 0.000 0.248 141 I C 2.494 178.540 176.117 -0.118 0.000 1.115 141 I CA 0.895 62.024 61.300 -0.285 0.000 1.392 141 I CB -0.236 37.510 38.000 -0.424 0.000 1.065 141 I HN 0.324 nan 8.210 nan 0.000 0.418 142 Q N 0.844 120.581 119.800 -0.104 0.000 2.170 142 Q HA -0.169 4.166 4.340 -0.009 0.000 0.203 142 Q C 2.059 178.040 176.000 -0.032 0.000 0.976 142 Q CA 1.415 57.182 55.803 -0.060 0.000 0.858 142 Q CB -0.165 28.539 28.738 -0.057 0.000 0.907 142 Q HN 0.557 nan 8.270 nan 0.000 0.433 143 K N -0.087 120.300 120.400 -0.023 0.000 2.168 143 K HA 0.008 4.322 4.320 -0.009 0.000 0.201 143 K C 1.981 178.589 176.600 0.013 0.000 1.049 143 K CA 1.086 57.371 56.287 -0.003 0.000 0.974 143 K CB 0.438 32.939 32.500 0.001 0.000 0.792 143 K HN 0.155 nan 8.250 nan 0.000 0.463 144 V N -2.485 117.449 119.914 0.034 0.000 3.644 144 V HA 0.367 4.481 4.120 -0.009 0.000 0.267 144 V C 0.487 176.610 176.094 0.049 0.000 1.277 144 V CA 0.202 62.531 62.300 0.049 0.000 1.096 144 V CB -0.197 31.677 31.823 0.085 0.000 0.828 144 V HN 0.326 nan 8.190 nan 0.000 0.446 145 G N 0.389 109.211 108.800 0.036 0.000 2.719 145 G HA2 -0.111 3.843 3.960 -0.009 0.000 0.686 145 G HA3 -0.111 3.843 3.960 -0.009 0.000 0.686 145 G C -0.349 174.584 174.900 0.056 0.000 1.201 145 G CA -0.106 45.010 45.100 0.027 0.000 0.768 145 G HN 0.700 nan 8.290 nan 0.000 0.629 146 L N 0.689 121.928 121.223 0.026 0.000 2.042 146 L HA 0.025 4.359 4.340 -0.009 0.000 0.210 146 L C 2.576 179.503 176.870 0.096 0.000 1.076 146 L CA 3.130 57.998 54.840 0.046 0.000 0.749 146 L CB -0.577 41.484 42.059 0.004 0.000 0.893 146 L HN 0.809 nan 8.230 nan 0.000 0.432 147 E N -0.997 119.235 120.200 0.054 0.000 2.107 147 E HA -0.167 4.177 4.350 -0.009 0.000 0.191 147 E C 1.873 178.501 176.600 0.047 0.000 0.982 147 E CA 0.927 57.351 56.400 0.040 0.000 0.809 147 E CB -0.253 29.455 29.700 0.013 0.000 0.756 147 E HN 0.513 nan 8.360 nan 0.000 0.459 148 N N 0.863 119.595 118.700 0.054 0.000 2.084 148 N HA -0.184 4.550 4.740 -0.009 0.000 0.190 148 N C 1.663 177.207 175.510 0.057 0.000 1.030 148 N CA 1.007 54.082 53.050 0.041 0.000 0.849 148 N CB -0.553 37.960 38.487 0.044 0.000 1.012 148 N HN 0.230 nan 8.380 nan 0.000 0.423 149 Y N 1.503 121.810 120.300 0.012 0.000 2.128 149 Y HA -0.130 4.414 4.550 -0.009 0.000 0.284 149 Y C 2.129 178.097 175.900 0.114 0.000 1.154 149 Y CA 1.508 59.640 58.100 0.053 0.000 1.149 149 Y CB -0.361 38.104 38.460 0.007 0.000 0.976 149 Y HN 0.021 nan 8.280 nan 0.000 0.505 150 L N 0.091 121.405 121.223 0.151 0.000 2.141 150 L HA -0.218 4.117 4.340 -0.009 0.000 0.209 150 L C 2.663 179.513 176.870 -0.034 0.000 1.094 150 L CA 1.587 56.464 54.840 0.061 0.000 0.763 150 L CB -0.675 41.441 42.059 0.094 0.000 0.908 150 L HN 0.349 nan 8.230 nan 0.000 0.437 151 Q N 0.072 119.842 119.800 -0.049 0.000 2.061 151 Q HA -0.214 4.120 4.340 -0.009 0.000 0.204 151 Q C 2.150 178.044 176.000 -0.177 0.000 0.984 151 Q CA 2.006 57.749 55.803 -0.101 0.000 0.846 151 Q CB 0.020 28.716 28.738 -0.069 0.000 0.902 151 Q HN 0.364 nan 8.270 nan 0.000 0.421 152 S N -0.376 115.197 115.700 -0.211 0.000 2.547 152 S HA -0.095 4.369 4.470 -0.009 0.000 0.235 152 S C 0.201 174.432 174.600 -0.615 0.000 0.980 152 S CA 0.715 58.698 58.200 -0.361 0.000 0.941 152 S CB -0.130 62.834 63.200 -0.392 0.000 0.763 152 S HN 0.471 nan 8.310 nan 0.000 0.532 153 H N -0.704 118.174 119.070 -0.321 0.000 2.512 153 H HA 0.395 4.946 4.556 -0.009 0.000 0.276 153 H C 1.359 176.563 175.328 -0.206 0.000 1.126 153 H CA -0.144 55.735 56.048 -0.283 0.000 1.060 153 H CB -0.001 29.527 29.762 -0.389 0.000 1.646 153 H HN 0.271 nan 8.280 nan 0.000 0.571 154 M N -0.623 118.856 119.600 -0.201 0.000 2.123 154 M HA -0.002 4.473 4.480 -0.009 0.000 0.263 154 M C 0.153 176.341 176.300 -0.187 0.000 1.069 154 M CA 1.491 56.636 55.300 -0.259 0.000 1.133 154 M CB 0.069 32.351 32.600 -0.529 0.000 1.356 154 M HN 0.356 nan 8.290 nan 0.000 0.415 155 H N -0.246 118.799 119.070 -0.042 0.000 2.533 155 H HA 0.299 4.849 4.556 -0.009 0.000 0.343 155 H C -0.511 174.789 175.328 -0.047 0.000 1.160 155 H CA -1.026 55.001 56.048 -0.036 0.000 1.218 155 H CB 1.272 31.010 29.762 -0.041 0.000 1.566 155 H HN 0.118 nan 8.280 nan 0.000 0.522 156 E N 0.000 120.265 120.200 0.108 0.000 2.725 156 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 156 E CA 0.000 56.428 56.400 0.047 0.000 0.976 156 E CB 0.000 29.723 29.700 0.039 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440