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 3b7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VALMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 T N -1.185 113.389 114.554 0.035 0.000 2.881 2 T HA 0.453 4.800 4.350 -0.004 0.000 0.278 2 T C 1.051 175.789 174.700 0.064 0.000 0.982 2 T CA -0.890 61.228 62.100 0.031 0.000 0.989 2 T CB 0.914 69.799 68.868 0.027 0.000 1.058 2 T HN 0.742 nan 8.240 nan 0.000 0.529 3 M N 0.229 119.859 119.600 0.050 0.000 2.108 3 M HA -0.076 4.402 4.480 -0.004 0.000 0.261 3 M C 2.271 178.651 176.300 0.133 0.000 1.066 3 M CA 1.623 56.978 55.300 0.092 0.000 1.107 3 M CB -1.352 31.280 32.600 0.053 0.000 1.356 3 M HN 0.764 nan 8.290 nan 0.000 0.406 4 E N 0.312 120.559 120.200 0.077 0.000 2.077 4 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 4 E C 1.991 178.623 176.600 0.054 0.000 0.989 4 E CA 1.227 57.661 56.400 0.058 0.000 0.800 4 E CB -0.151 29.569 29.700 0.033 0.000 0.746 4 E HN 0.606 nan 8.360 nan 0.000 0.452 5 Q N -0.539 119.299 119.800 0.062 0.000 2.084 5 Q HA -0.171 4.167 4.340 -0.004 0.000 0.202 5 Q C 2.078 178.117 176.000 0.065 0.000 0.978 5 Q CA 1.439 57.272 55.803 0.051 0.000 0.844 5 Q CB -0.325 28.445 28.738 0.053 0.000 0.898 5 Q HN 0.220 nan 8.270 nan 0.000 0.426 6 F N 1.284 121.219 119.950 -0.025 0.000 2.095 6 F HA -0.237 4.287 4.527 -0.004 0.000 0.298 6 F C 1.723 177.499 175.800 -0.040 0.000 1.104 6 F CA 1.436 59.413 58.000 -0.037 0.000 1.232 6 F CB -0.239 38.736 39.000 -0.041 0.000 0.987 6 F HN -0.034 nan 8.300 nan 0.000 0.475 7 L N -0.663 120.492 121.223 -0.114 0.000 2.046 7 L HA -0.239 4.098 4.340 -0.004 0.000 0.208 7 L C 2.357 179.097 176.870 -0.217 0.000 1.077 7 L CA 1.869 56.585 54.840 -0.206 0.000 0.747 7 L CB -1.197 40.851 42.059 -0.018 0.000 0.896 7 L HN 0.135 nan 8.230 nan 0.000 0.432 8 T N -0.976 113.499 114.554 -0.131 0.000 2.904 8 T HA -0.138 4.209 4.350 -0.004 0.000 0.267 8 T C 2.137 176.754 174.700 -0.138 0.000 1.059 8 T CA 1.376 63.413 62.100 -0.104 0.000 1.137 8 T CB -0.161 68.676 68.868 -0.051 0.000 0.879 8 T HN 0.557 nan 8.240 nan 0.000 0.467 9 S N 2.172 117.765 115.700 -0.179 0.000 2.400 9 S HA -0.079 4.388 4.470 -0.004 0.000 0.232 9 S C 2.066 176.522 174.600 -0.240 0.000 1.025 9 S CA 0.877 58.968 58.200 -0.181 0.000 0.993 9 S CB -0.938 62.167 63.200 -0.159 0.000 0.808 9 S HN 0.477 nan 8.310 nan 0.000 0.478 10 L N 1.513 122.517 121.223 -0.365 0.000 2.013 10 L HA -0.171 4.167 4.340 -0.004 0.000 0.212 10 L C 2.568 179.339 176.870 -0.165 0.000 1.073 10 L CA 1.881 56.527 54.840 -0.323 0.000 0.753 10 L CB -0.933 40.901 42.059 -0.374 0.000 0.890 10 L HN 0.279 nan 8.230 nan 0.000 0.432 11 D N -0.286 120.040 120.400 -0.123 0.000 2.117 11 D HA -0.160 4.477 4.640 -0.004 0.000 0.197 11 D C 2.374 178.649 176.300 -0.041 0.000 0.987 11 D CA 1.298 55.263 54.000 -0.059 0.000 0.829 11 D CB -0.112 40.658 40.800 -0.050 0.000 0.961 11 D HN 0.333 nan 8.370 nan 0.000 0.460 12 M N -0.004 119.561 119.600 -0.059 0.000 2.132 12 M HA -0.087 4.390 4.480 -0.004 0.000 0.263 12 M C 2.331 178.612 176.300 -0.032 0.000 1.065 12 M CA 1.017 56.294 55.300 -0.039 0.000 1.122 12 M CB -0.220 32.354 32.600 -0.044 0.000 1.365 12 M HN -0.020 nan 8.290 nan 0.000 0.411 13 I N -0.238 120.294 120.570 -0.064 0.000 2.179 13 I HA -0.321 3.846 4.170 -0.004 0.000 0.242 13 I C 2.714 178.828 176.117 -0.005 0.000 1.088 13 I CA 1.374 62.634 61.300 -0.067 0.000 1.357 13 I CB -0.537 37.373 38.000 -0.149 0.000 1.051 13 I HN 0.304 nan 8.210 nan 0.000 0.409 14 R N 1.116 121.637 120.500 0.035 0.000 2.091 14 R HA -0.224 4.114 4.340 -0.004 0.000 0.238 14 R C 2.491 178.896 176.300 0.175 0.000 1.136 14 R CA 2.137 58.349 56.100 0.187 0.000 0.959 14 R CB -0.326 30.076 30.300 0.170 0.000 0.856 14 R HN 0.481 nan 8.270 nan 0.000 0.437 15 S N -1.058 114.694 115.700 0.086 0.000 2.442 15 S HA -0.055 4.412 4.470 -0.004 0.000 0.236 15 S C 1.839 176.484 174.600 0.074 0.000 1.007 15 S CA 1.064 59.305 58.200 0.068 0.000 0.965 15 S CB -0.156 63.063 63.200 0.031 0.000 0.773 15 S HN 0.529 nan 8.310 nan 0.000 0.504 16 G N -1.124 107.720 108.800 0.073 0.000 2.939 16 G HA2 0.149 4.106 3.960 -0.004 0.000 0.210 16 G HA3 0.149 4.106 3.960 -0.004 0.000 0.210 16 G C 1.056 176.020 174.900 0.106 0.000 1.160 16 G CA 0.594 45.732 45.100 0.064 0.000 0.770 16 G HN 0.606 nan 8.290 nan 0.000 0.543 17 c N -0.727 117.987 118.600 0.190 0.000 2.426 17 c HA 0.490 5.058 4.570 -0.004 0.000 0.436 17 c C 3.213 177.616 174.090 0.522 0.000 1.380 17 c CA 0.638 57.163 56.329 0.326 0.000 2.446 17 c CB -0.135 42.524 42.510 0.249 0.000 2.794 17 c HN 0.468 nan 8.230 nan 0.000 0.559 18 A N 2.264 125.388 122.820 0.507 0.000 1.917 18 A HA -0.140 4.177 4.320 -0.004 0.000 0.219 18 A C -0.184 177.543 177.584 0.238 0.000 1.182 18 A CA 2.193 54.444 52.037 0.357 0.000 0.633 18 A CB -1.956 17.121 19.000 0.129 0.000 0.819 18 A HN 0.499 nan 8.150 nan 0.000 0.448 19 P HA -0.124 nan 4.420 nan 0.000 0.223 19 P C 0.856 178.142 177.300 -0.023 0.000 1.144 19 P CA 1.202 64.332 63.100 0.051 0.000 0.783 19 P CB -0.067 31.650 31.700 0.029 0.000 0.771 20 K N -1.948 118.391 120.400 -0.102 0.000 2.432 20 K HA 0.060 4.378 4.320 -0.004 0.000 0.196 20 K C 0.200 176.383 176.600 -0.694 0.000 1.038 20 K CA 0.544 56.552 56.287 -0.464 0.000 0.986 20 K CB -0.066 31.993 32.500 -0.735 0.000 0.782 20 K HN 0.226 nan 8.250 nan 0.000 0.485 21 F N 0.116 120.108 119.950 0.069 0.000 2.620 21 F HA 0.310 4.834 4.527 -0.005 0.000 0.320 21 F C -0.122 175.690 175.800 0.020 0.000 1.069 21 F CA -1.313 56.721 58.000 0.055 0.000 0.953 21 F CB 1.253 40.308 39.000 0.092 0.000 1.322 21 F HN -0.417 nan 8.300 nan 0.000 0.479 22 K N 3.088 123.618 120.400 0.217 0.000 2.268 22 K HA 0.613 4.931 4.320 -0.004 0.000 0.276 22 K C -1.733 174.914 176.600 0.078 0.000 1.080 22 K CA -0.053 56.297 56.287 0.106 0.000 0.910 22 K CB 0.186 32.729 32.500 0.071 0.000 1.163 22 K HN 0.646 nan 8.250 nan 0.000 0.465 23 L N 3.574 124.817 121.223 0.034 0.000 2.354 23 L HA 0.488 4.825 4.340 -0.004 0.000 0.264 23 L C -0.382 176.463 176.870 -0.043 0.000 1.008 23 L CA -1.136 53.687 54.840 -0.028 0.000 0.819 23 L CB 2.184 44.181 42.059 -0.104 0.000 1.339 23 L HN 0.417 nan 8.230 nan 0.000 0.420 24 K N 0.504 120.871 120.400 -0.055 0.000 2.201 24 K HA 0.292 4.610 4.320 -0.004 0.000 0.278 24 K C 0.504 177.054 176.600 -0.083 0.000 1.027 24 K CA -0.508 55.742 56.287 -0.062 0.000 0.909 24 K CB 1.765 34.226 32.500 -0.065 0.000 1.062 24 K HN 0.553 nan 8.250 nan 0.000 0.465 25 T N 1.530 116.040 114.554 -0.073 0.000 2.699 25 T HA -0.226 4.121 4.350 -0.004 0.000 0.268 25 T C 1.639 176.285 174.700 -0.090 0.000 1.036 25 T CA 1.586 63.641 62.100 -0.074 0.000 1.147 25 T CB -0.075 68.760 68.868 -0.056 0.000 0.862 25 T HN 0.722 nan 8.240 nan 0.000 0.446 26 E N 0.792 120.926 120.200 -0.109 0.000 2.070 26 E HA -0.246 4.101 4.350 -0.004 0.000 0.197 26 E C 1.685 178.153 176.600 -0.219 0.000 1.004 26 E CA 1.692 57.999 56.400 -0.154 0.000 0.805 26 E CB -0.096 29.501 29.700 -0.172 0.000 0.744 26 E HN 0.387 nan 8.360 nan 0.000 0.451 27 D N 0.517 120.786 120.400 -0.217 0.000 2.097 27 D HA -0.153 4.484 4.640 -0.004 0.000 0.195 27 D C 2.174 178.450 176.300 -0.039 0.000 0.989 27 D CA 0.904 54.786 54.000 -0.197 0.000 0.827 27 D CB -0.335 40.469 40.800 0.007 0.000 0.966 27 D HN 0.267 nan 8.370 nan 0.000 0.456 28 L N 0.822 122.004 121.223 -0.068 0.000 2.017 28 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 28 L C 2.007 178.879 176.870 0.003 0.000 1.073 28 L CA 1.111 55.925 54.840 -0.044 0.000 0.745 28 L CB -0.428 41.565 42.059 -0.111 0.000 0.894 28 L HN -0.059 nan 8.230 nan 0.000 0.432 29 D N -0.012 120.369 120.400 -0.032 0.000 2.116 29 D HA -0.182 4.456 4.640 -0.004 0.000 0.193 29 D C 2.370 178.672 176.300 0.005 0.000 0.998 29 D CA 1.190 55.180 54.000 -0.017 0.000 0.836 29 D CB -0.174 40.599 40.800 -0.046 0.000 0.951 29 D HN 0.250 nan 8.370 nan 0.000 0.449 30 R N 0.119 120.599 120.500 -0.033 0.000 2.075 30 R HA -0.007 4.330 4.340 -0.004 0.000 0.232 30 R C 2.596 178.958 176.300 0.102 0.000 1.126 30 R CA 0.505 56.617 56.100 0.021 0.000 0.963 30 R CB -0.506 29.736 30.300 -0.096 0.000 0.858 30 R HN 0.288 nan 8.270 nan 0.000 0.435 31 L N 0.319 121.575 121.223 0.055 0.000 2.083 31 L HA -0.139 4.198 4.340 -0.004 0.000 0.209 31 L C 2.640 179.641 176.870 0.219 0.000 1.083 31 L CA 1.039 55.840 54.840 -0.066 0.000 0.752 31 L CB -0.483 41.480 42.059 -0.158 0.000 0.899 31 L HN 0.073 nan 8.230 nan 0.000 0.433 32 R N 1.185 121.800 120.500 0.190 0.000 2.117 32 R HA -0.152 4.186 4.340 -0.004 0.000 0.243 32 R C 1.752 178.149 176.300 0.162 0.000 1.143 32 R CA 1.958 58.161 56.100 0.171 0.000 0.968 32 R CB -0.718 29.639 30.300 0.095 0.000 0.863 32 R HN 0.401 nan 8.270 nan 0.000 0.444 33 V N -3.071 116.943 119.914 0.167 0.000 3.596 33 V HA 0.440 4.557 4.120 -0.004 0.000 0.289 33 V C 1.018 177.275 176.094 0.273 0.000 1.336 33 V CA 0.381 62.786 62.300 0.176 0.000 1.137 33 V CB -0.196 31.702 31.823 0.125 0.000 0.966 33 V HN 0.399 nan 8.190 nan 0.000 0.428 34 G N 0.804 109.847 108.800 0.406 0.000 2.143 34 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.248 34 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.248 34 G C -0.077 175.169 174.900 0.577 0.000 0.991 34 G CA 0.381 45.884 45.100 0.671 0.000 0.689 34 G HN 0.742 nan 8.290 nan 0.000 0.522 35 D N -0.264 120.373 120.400 0.396 0.000 2.456 35 D HA 0.507 5.145 4.640 -0.004 0.000 0.219 35 D C 0.607 177.113 176.300 0.344 0.000 1.126 35 D CA -0.926 53.274 54.000 0.334 0.000 0.890 35 D CB -0.318 40.622 40.800 0.233 0.000 1.025 35 D HN 0.044 nan 8.370 nan 0.000 0.511 36 F N 1.548 121.561 119.950 0.105 0.000 2.660 36 F HA 0.207 4.732 4.527 -0.003 0.000 0.302 36 F C 1.170 176.908 175.800 -0.105 0.000 1.103 36 F CA -0.417 57.531 58.000 -0.087 0.000 1.340 36 F CB 0.016 38.875 39.000 -0.235 0.000 1.048 36 F HN 0.248 nan 8.300 nan 0.000 0.551 37 N N 1.930 120.769 118.700 0.233 0.000 3.111 37 N HA 0.104 4.842 4.740 -0.004 0.000 0.302 37 N C -0.819 174.860 175.510 0.281 0.000 1.317 37 N CA 0.327 53.492 53.050 0.191 0.000 1.151 37 N CB -0.383 38.208 38.487 0.173 0.000 1.456 37 N HN 0.265 nan 8.380 nan 0.000 0.547 38 F N -2.095 117.892 119.950 0.062 0.000 2.678 38 F HA 0.561 5.088 4.527 -0.001 0.000 0.308 38 F C -3.055 172.752 175.800 0.013 0.000 1.118 38 F CA -2.623 55.390 58.000 0.022 0.000 0.959 38 F CB 0.480 39.476 39.000 -0.007 0.000 1.305 38 F HN -0.209 nan 8.300 nan 0.000 0.443 39 P HA 0.250 nan 4.420 nan 0.000 0.271 39 P C -2.560 174.656 177.300 -0.139 0.000 1.233 39 P CA -0.631 62.431 63.100 -0.063 0.000 0.764 39 P CB 0.237 31.940 31.700 0.005 0.000 0.825 40 P HA 0.111 nan 4.420 nan 0.000 0.282 40 P C -0.259 176.884 177.300 -0.260 0.000 1.249 40 P CA -0.351 62.494 63.100 -0.426 0.000 0.806 40 P CB 0.905 32.038 31.700 -0.944 0.000 0.984 41 S N 1.048 116.654 115.700 -0.156 0.000 2.624 41 S HA 0.031 4.499 4.470 -0.004 0.000 0.263 41 S C 1.408 175.914 174.600 -0.158 0.000 1.287 41 S CA -0.365 57.767 58.200 -0.113 0.000 0.990 41 S CB 0.737 63.906 63.200 -0.051 0.000 0.950 41 S HN 0.622 nan 8.310 nan 0.000 0.561 42 Q N 0.501 120.240 119.800 -0.101 0.000 2.096 42 Q HA -0.231 4.107 4.340 -0.004 0.000 0.204 42 Q C 1.158 177.113 176.000 -0.075 0.000 0.982 42 Q CA 2.317 58.069 55.803 -0.085 0.000 0.850 42 Q CB -0.477 28.246 28.738 -0.026 0.000 0.901 42 Q HN 0.894 nan 8.270 nan 0.000 0.422 43 D N 0.164 120.545 120.400 -0.032 0.000 2.104 43 D HA -0.201 4.437 4.640 -0.004 0.000 0.194 43 D C 1.764 177.926 176.300 -0.231 0.000 0.994 43 D CA 1.282 55.269 54.000 -0.022 0.000 0.830 43 D CB -0.131 40.721 40.800 0.087 0.000 0.959 43 D HN 0.178 nan 8.370 nan 0.000 0.452 44 L N 0.144 121.273 121.223 -0.158 0.000 2.042 44 L HA -0.144 4.193 4.340 -0.004 0.000 0.210 44 L C 2.032 178.826 176.870 -0.127 0.000 1.076 44 L CA 1.611 56.370 54.840 -0.134 0.000 0.749 44 L CB -0.352 41.637 42.059 -0.117 0.000 0.893 44 L HN 0.139 nan 8.230 nan 0.000 0.432 45 M N -2.143 117.323 119.600 -0.223 0.000 2.117 45 M HA -0.275 4.202 4.480 -0.004 0.000 0.262 45 M C 2.357 178.593 176.300 -0.106 0.000 1.065 45 M CA 1.869 57.064 55.300 -0.175 0.000 1.114 45 M CB -0.776 31.666 32.600 -0.262 0.000 1.361 45 M HN 0.374 nan 8.290 nan 0.000 0.408 46 c N -0.872 117.613 118.600 -0.190 0.000 2.446 46 c HA -0.146 4.422 4.570 -0.004 0.000 0.279 46 c C 2.632 176.439 174.090 -0.470 0.000 1.366 46 c CA 0.192 56.406 56.329 -0.192 0.000 1.763 46 c CB -1.252 41.271 42.510 0.021 0.000 1.929 46 c HN 0.548 nan 8.230 nan 0.000 0.509 47 Y N 2.988 122.686 120.300 -1.004 0.000 2.128 47 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 47 Y C 2.747 178.635 175.900 -0.019 0.000 1.154 47 Y CA 2.474 60.172 58.100 -0.670 0.000 1.149 47 Y CB -0.773 37.403 38.460 -0.472 0.000 0.976 47 Y HN 0.438 nan 8.280 nan 0.000 0.505 48 T N -1.483 113.067 114.554 -0.006 0.000 2.788 48 T HA -0.254 4.094 4.350 -0.004 0.000 0.268 48 T C 1.991 176.812 174.700 0.201 0.000 1.044 48 T CA 1.726 63.934 62.100 0.180 0.000 1.139 48 T CB -0.571 68.329 68.868 0.052 0.000 0.867 48 T HN 0.452 nan 8.240 nan 0.000 0.454 49 K N 0.147 120.600 120.400 0.088 0.000 2.032 49 K HA -0.142 4.175 4.320 -0.004 0.000 0.209 49 K C 2.697 179.364 176.600 0.112 0.000 1.048 49 K CA 1.536 57.889 56.287 0.109 0.000 0.927 49 K CB -0.824 31.731 32.500 0.092 0.000 0.712 49 K HN 0.493 nan 8.250 nan 0.000 0.441 50 c N 0.611 119.270 118.600 0.098 0.000 2.413 50 c HA -0.085 4.483 4.570 -0.004 0.000 0.276 50 c C 2.526 176.630 174.090 0.024 0.000 1.248 50 c CA 0.964 57.363 56.329 0.117 0.000 1.742 50 c CB -0.773 41.895 42.510 0.263 0.000 2.017 50 c HN 0.399 nan 8.230 nan 0.000 0.481 51 V N 1.581 121.452 119.914 -0.071 0.000 2.295 51 V HA -0.156 3.962 4.120 -0.004 0.000 0.246 51 V C 2.955 179.025 176.094 -0.040 0.000 1.049 51 V CA 2.366 64.583 62.300 -0.140 0.000 1.024 51 V CB -1.356 30.281 31.823 -0.310 0.000 0.648 51 V HN 0.699 nan 8.190 nan 0.000 0.447 52 A N -0.708 122.182 122.820 0.117 0.000 1.969 52 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 52 A C 2.224 179.879 177.584 0.119 0.000 1.169 52 A CA 1.517 53.659 52.037 0.175 0.000 0.635 52 A CB -0.481 18.698 19.000 0.297 0.000 0.810 52 A HN 0.495 nan 8.150 nan 0.000 0.445 53 L N -1.312 119.967 121.223 0.094 0.000 2.046 53 L HA -0.190 4.147 4.340 -0.004 0.000 0.208 53 L C 2.810 179.706 176.870 0.043 0.000 1.077 53 L CA 1.772 56.655 54.840 0.071 0.000 0.747 53 L CB -0.336 41.766 42.059 0.071 0.000 0.896 53 L HN 0.556 nan 8.230 nan 0.000 0.432 54 M N -0.578 119.037 119.600 0.025 0.000 2.159 54 M HA -0.213 4.264 4.480 -0.004 0.000 0.263 54 M C 2.171 178.471 176.300 -0.000 0.000 1.063 54 M CA 2.032 57.334 55.300 0.003 0.000 1.110 54 M CB -0.089 32.499 32.600 -0.020 0.000 1.374 54 M HN 0.266 nan 8.290 nan 0.000 0.411 55 A N -0.289 122.535 122.820 0.006 0.000 2.119 55 A HA 0.196 4.513 4.320 -0.004 0.000 0.217 55 A C 1.585 179.196 177.584 0.044 0.000 1.153 55 A CA 1.034 53.084 52.037 0.023 0.000 0.692 55 A CB -1.030 17.990 19.000 0.033 0.000 0.799 55 A HN 0.838 nan 8.150 nan 0.000 0.458 56 G N -1.037 107.791 108.800 0.047 0.000 2.182 56 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.248 56 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.248 56 G C 0.688 175.620 174.900 0.053 0.000 1.042 56 G CA 1.335 46.458 45.100 0.038 0.000 0.775 56 G HN 1.332 nan 8.290 nan 0.000 0.501 57 T N -3.731 110.889 114.554 0.110 0.000 3.001 57 T HA 0.524 4.871 4.350 -0.004 0.000 0.251 57 T C 0.889 175.677 174.700 0.146 0.000 1.040 57 T CA 1.005 63.194 62.100 0.149 0.000 0.985 57 T CB 0.636 69.717 68.868 0.354 0.000 1.011 57 T HN 1.740 nan 8.240 nan 0.000 0.509 58 V N 0.312 120.308 119.914 0.136 0.000 3.078 58 V HA 0.807 4.924 4.120 -0.004 0.000 0.311 58 V C -1.011 175.114 176.094 0.052 0.000 1.138 58 V CA -1.519 60.844 62.300 0.104 0.000 1.007 58 V CB 1.785 33.702 31.823 0.156 0.000 1.045 58 V HN 0.401 nan 8.190 nan 0.000 0.432 59 N N 1.267 119.984 118.700 0.027 0.000 2.418 59 N HA 0.357 5.094 4.740 -0.004 0.000 0.283 59 N C 0.427 175.963 175.510 0.044 0.000 1.267 59 N CA -0.630 52.436 53.050 0.027 0.000 0.975 59 N CB 0.275 38.771 38.487 0.014 0.000 1.167 59 N HN 0.705 nan 8.380 nan 0.000 0.581 60 K N -0.805 119.620 120.400 0.042 0.000 2.362 60 K HA 0.018 4.335 4.320 -0.004 0.000 0.200 60 K C 0.454 177.087 176.600 0.056 0.000 1.046 60 K CA 0.736 57.053 56.287 0.050 0.000 0.952 60 K CB 0.050 32.575 32.500 0.042 0.000 0.753 60 K HN 0.412 nan 8.250 nan 0.000 0.466 61 K N -0.347 120.085 120.400 0.053 0.000 2.404 61 K HA 0.045 4.362 4.320 -0.004 0.000 0.194 61 K C 0.843 177.487 176.600 0.073 0.000 1.023 61 K CA 0.495 56.819 56.287 0.062 0.000 1.094 61 K CB 0.807 33.344 32.500 0.061 0.000 0.841 61 K HN 0.324 nan 8.250 nan 0.000 0.523 62 G N 2.097 110.937 108.800 0.067 0.000 2.143 62 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.248 62 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.248 62 G C -0.398 174.534 174.900 0.054 0.000 0.991 62 G CA 0.056 45.200 45.100 0.074 0.000 0.689 62 G HN 0.406 nan 8.290 nan 0.000 0.522 63 E N -0.290 119.914 120.200 0.007 0.000 2.223 63 E HA 0.413 4.761 4.350 -0.004 0.000 0.282 63 E C -0.062 176.388 176.600 -0.251 0.000 1.046 63 E CA -0.891 55.409 56.400 -0.166 0.000 0.857 63 E CB 0.633 30.296 29.700 -0.061 0.000 1.055 63 E HN 0.225 nan 8.360 nan 0.000 0.409 64 F N 4.257 123.784 119.950 -0.705 0.000 2.506 64 F HA 0.068 4.593 4.527 -0.004 0.000 0.371 64 F C 0.325 175.993 175.800 -0.220 0.000 1.078 64 F CA -0.608 57.191 58.000 -0.336 0.000 1.195 64 F CB 0.273 39.163 39.000 -0.183 0.000 1.099 64 F HN 0.281 nan 8.300 nan 0.000 0.548 65 N N 5.418 123.744 118.700 -0.624 0.000 2.767 65 N HA 0.251 4.988 4.740 -0.004 0.000 0.238 65 N C 0.632 175.687 175.510 -0.759 0.000 1.083 65 N CA 0.377 53.122 53.050 -0.509 0.000 0.964 65 N CB 0.873 39.205 38.487 -0.258 0.000 1.252 65 N HN 0.758 nan 8.380 nan 0.000 0.512 66 A N 5.100 127.492 122.820 -0.714 0.000 1.902 66 A HA -0.012 4.305 4.320 -0.004 0.000 0.217 66 A C -0.482 176.975 177.584 -0.213 0.000 1.181 66 A CA 1.098 52.836 52.037 -0.497 0.000 0.623 66 A CB -1.029 17.908 19.000 -0.105 0.000 0.818 66 A HN 0.499 nan 8.150 nan 0.000 0.443 67 P HA -0.182 nan 4.420 nan 0.000 0.215 67 P C 1.569 178.821 177.300 -0.081 0.000 1.157 67 P CA 1.777 64.829 63.100 -0.081 0.000 0.868 67 P CB -0.018 31.645 31.700 -0.061 0.000 0.788 68 K N -0.448 119.883 120.400 -0.116 0.000 2.103 68 K HA -0.047 4.271 4.320 -0.004 0.000 0.204 68 K C 2.011 178.578 176.600 -0.055 0.000 1.052 68 K CA 1.157 57.398 56.287 -0.076 0.000 0.945 68 K CB -0.598 31.855 32.500 -0.079 0.000 0.722 68 K HN -0.077 nan 8.250 nan 0.000 0.443 69 A N 1.523 124.275 122.820 -0.113 0.000 1.883 69 A HA -0.174 4.144 4.320 -0.004 0.000 0.217 69 A C 2.098 179.700 177.584 0.030 0.000 1.186 69 A CA 1.544 53.577 52.037 -0.006 0.000 0.624 69 A CB -0.765 18.249 19.000 0.024 0.000 0.822 69 A HN 0.334 nan 8.150 nan 0.000 0.444 70 L N -0.965 120.259 121.223 0.003 0.000 2.083 70 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 70 L C 3.034 179.909 176.870 0.009 0.000 1.083 70 L CA 0.979 55.826 54.840 0.010 0.000 0.752 70 L CB -0.496 41.566 42.059 0.005 0.000 0.899 70 L HN 0.454 nan 8.230 nan 0.000 0.433 71 A N -1.040 121.787 122.820 0.012 0.000 2.015 71 A HA -0.166 4.151 4.320 -0.004 0.000 0.219 71 A C 2.215 179.849 177.584 0.083 0.000 1.163 71 A CA 1.088 53.145 52.037 0.033 0.000 0.646 71 A CB -0.203 18.813 19.000 0.028 0.000 0.806 71 A HN 0.346 nan 8.150 nan 0.000 0.448 72 Q N -0.450 119.407 119.800 0.096 0.000 2.331 72 Q HA 0.123 4.460 4.340 -0.004 0.000 0.203 72 Q C 2.011 178.090 176.000 0.132 0.000 0.944 72 Q CA 0.373 56.290 55.803 0.190 0.000 0.892 72 Q CB -0.339 28.476 28.738 0.129 0.000 0.983 72 Q HN 0.719 nan 8.270 nan 0.000 0.482 73 L N 0.969 122.214 121.223 0.036 0.000 2.064 73 L HA -0.234 4.103 4.340 -0.004 0.000 0.216 73 L C -0.613 176.211 176.870 -0.077 0.000 1.077 73 L CA 1.694 56.525 54.840 -0.014 0.000 0.766 73 L CB -1.761 40.279 42.059 -0.032 0.000 0.890 73 L HN 0.161 nan 8.230 nan 0.000 0.435 74 P HA -0.144 nan 4.420 nan 0.000 0.222 74 P C 0.938 178.046 177.300 -0.320 0.000 1.147 74 P CA 1.343 64.275 63.100 -0.280 0.000 0.790 74 P CB -0.119 31.348 31.700 -0.388 0.000 0.780 75 H N -2.137 116.935 119.070 0.003 0.000 2.551 75 H HA 0.277 4.831 4.556 -0.004 0.000 0.271 75 H C 1.549 176.893 175.328 0.027 0.000 0.984 75 H CA 0.465 56.520 56.048 0.013 0.000 1.164 75 H CB 0.276 30.043 29.762 0.008 0.000 1.437 75 H HN 0.228 nan 8.280 nan 0.000 0.550 76 L N 0.101 121.382 121.223 0.098 0.000 2.600 76 L HA 0.147 4.484 4.340 -0.004 0.000 0.213 76 L C 0.580 177.528 176.870 0.130 0.000 1.045 76 L CA 0.049 54.955 54.840 0.109 0.000 0.863 76 L CB 0.808 42.917 42.059 0.083 0.000 1.189 76 L HN -0.018 nan 8.230 nan 0.000 0.484 77 V N -3.361 116.541 119.914 -0.020 0.000 2.962 77 V HA 0.671 4.788 4.120 -0.004 0.000 0.313 77 V C -2.823 173.148 176.094 -0.205 0.000 1.099 77 V CA -2.218 59.940 62.300 -0.236 0.000 0.971 77 V CB 1.731 33.352 31.823 -0.337 0.000 1.028 77 V HN -0.157 nan 8.190 nan 0.000 0.430 78 P HA 0.419 nan 4.420 nan 0.000 0.276 78 P C -2.400 174.807 177.300 -0.155 0.000 1.261 78 P CA -1.822 61.182 63.100 -0.161 0.000 0.800 78 P CB 0.272 31.892 31.700 -0.134 0.000 1.066 79 P HA -0.231 nan 4.420 nan 0.000 0.218 79 P C 1.110 178.356 177.300 -0.089 0.000 1.154 79 P CA 1.808 64.857 63.100 -0.086 0.000 0.872 79 P CB -0.215 31.449 31.700 -0.061 0.000 0.790 80 E N -1.873 118.271 120.200 -0.093 0.000 2.331 80 E HA -0.101 4.247 4.350 -0.004 0.000 0.199 80 E C 1.673 178.210 176.600 -0.104 0.000 1.008 80 E CA 1.083 57.433 56.400 -0.084 0.000 0.843 80 E CB -0.551 29.105 29.700 -0.074 0.000 0.761 80 E HN 0.341 nan 8.360 nan 0.000 0.507 81 M N -0.958 118.550 119.600 -0.154 0.000 2.313 81 M HA 0.158 4.636 4.480 -0.004 0.000 0.273 81 M C 1.118 177.335 176.300 -0.137 0.000 1.049 81 M CA -0.177 55.019 55.300 -0.174 0.000 1.004 81 M CB 0.434 32.841 32.600 -0.323 0.000 1.461 81 M HN 0.095 nan 8.290 nan 0.000 0.514 82 M N 0.571 120.101 119.600 -0.116 0.000 2.082 82 M HA -0.214 4.264 4.480 -0.004 0.000 0.258 82 M C 2.046 178.307 176.300 -0.066 0.000 1.071 82 M CA 2.038 57.284 55.300 -0.090 0.000 1.103 82 M CB -1.116 31.437 32.600 -0.078 0.000 1.307 82 M HN 0.193 nan 8.290 nan 0.000 0.409 83 E N 0.687 120.855 120.200 -0.054 0.000 2.077 83 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 83 E C 1.944 178.524 176.600 -0.034 0.000 0.989 83 E CA 1.571 57.948 56.400 -0.037 0.000 0.800 83 E CB -0.212 29.470 29.700 -0.029 0.000 0.746 83 E HN 0.448 nan 8.360 nan 0.000 0.452 84 M N -0.296 119.283 119.600 -0.037 0.000 2.117 84 M HA -0.004 4.473 4.480 -0.004 0.000 0.262 84 M C 2.240 178.516 176.300 -0.041 0.000 1.065 84 M CA 1.626 56.910 55.300 -0.026 0.000 1.114 84 M CB -1.422 31.172 32.600 -0.010 0.000 1.361 84 M HN -0.083 nan 8.290 nan 0.000 0.408 85 S N 0.940 116.603 115.700 -0.062 0.000 2.368 85 S HA -0.022 4.446 4.470 -0.004 0.000 0.224 85 S C 2.112 176.657 174.600 -0.092 0.000 1.029 85 S CA 1.142 59.282 58.200 -0.101 0.000 0.988 85 S CB -0.251 62.886 63.200 -0.105 0.000 0.838 85 S HN 0.499 nan 8.310 nan 0.000 0.462 86 R N 1.219 121.688 120.500 -0.051 0.000 2.081 86 R HA -0.003 4.334 4.340 -0.004 0.000 0.235 86 R C 2.377 178.675 176.300 -0.004 0.000 1.131 86 R CA 1.099 57.187 56.100 -0.020 0.000 0.960 86 R CB -0.223 30.067 30.300 -0.016 0.000 0.856 86 R HN 0.341 nan 8.270 nan 0.000 0.436 87 K N 0.044 120.436 120.400 -0.013 0.000 2.063 87 K HA -0.089 4.229 4.320 -0.004 0.000 0.208 87 K C 2.258 178.861 176.600 0.005 0.000 1.048 87 K CA 1.525 57.811 56.287 -0.002 0.000 0.928 87 K CB -0.085 32.409 32.500 -0.009 0.000 0.713 87 K HN 0.030 nan 8.250 nan 0.000 0.442 88 S N 0.587 116.269 115.700 -0.029 0.000 2.368 88 S HA -0.085 4.383 4.470 -0.004 0.000 0.224 88 S C 2.058 176.704 174.600 0.078 0.000 1.029 88 S CA 0.795 58.981 58.200 -0.023 0.000 0.988 88 S CB -0.070 63.031 63.200 -0.165 0.000 0.838 88 S HN 0.044 nan 8.310 nan 0.000 0.462 89 V N 2.507 122.439 119.914 0.030 0.000 2.287 89 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 89 V C 2.495 178.759 176.094 0.284 0.000 1.053 89 V CA 1.698 64.155 62.300 0.263 0.000 1.027 89 V CB -0.594 31.367 31.823 0.230 0.000 0.646 89 V HN 0.441 nan 8.190 nan 0.000 0.447 90 E N 0.500 120.792 120.200 0.155 0.000 2.077 90 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 90 E C 2.296 178.963 176.600 0.112 0.000 0.989 90 E CA 1.550 58.023 56.400 0.122 0.000 0.800 90 E CB -0.634 29.107 29.700 0.069 0.000 0.746 90 E HN 0.598 nan 8.360 nan 0.000 0.452 91 A N 0.313 123.188 122.820 0.092 0.000 2.014 91 A HA -0.095 4.223 4.320 -0.004 0.000 0.218 91 A C 2.107 179.727 177.584 0.060 0.000 1.163 91 A CA 1.040 53.112 52.037 0.058 0.000 0.652 91 A CB -0.183 18.834 19.000 0.028 0.000 0.808 91 A HN 0.330 nan 8.150 nan 0.000 0.449 92 c N -0.701 117.966 118.600 0.112 0.000 3.243 92 c HA 0.209 4.777 4.570 -0.004 0.000 0.286 92 c C 2.240 176.393 174.090 0.104 0.000 1.373 92 c CA -0.106 56.242 56.329 0.031 0.000 1.749 92 c CB -1.036 41.419 42.510 -0.090 0.000 2.313 92 c HN 0.801 nan 8.230 nan 0.000 0.644 93 R N 1.058 121.719 120.500 0.269 0.000 2.200 93 R HA -0.093 4.244 4.340 -0.004 0.000 0.234 93 R C 0.405 176.947 176.300 0.402 0.000 1.127 93 R CA 1.753 58.132 56.100 0.464 0.000 0.989 93 R CB -0.301 30.207 30.300 0.347 0.000 0.869 93 R HN 0.311 nan 8.270 nan 0.000 0.459 94 D N -0.132 120.383 120.400 0.191 0.000 2.433 94 D HA 0.067 4.704 4.640 -0.004 0.000 0.211 94 D C 0.869 177.144 176.300 -0.041 0.000 1.114 94 D CA 0.302 54.330 54.000 0.046 0.000 0.837 94 D CB 0.658 41.459 40.800 0.001 0.000 0.984 94 D HN 0.146 nan 8.370 nan 0.000 0.505 95 T N -0.021 114.553 114.554 0.034 0.000 2.759 95 T HA -0.204 4.143 4.350 -0.004 0.000 0.269 95 T C 1.719 176.496 174.700 0.129 0.000 1.042 95 T CA 1.624 63.745 62.100 0.036 0.000 1.140 95 T CB -0.408 68.431 68.868 -0.049 0.000 0.864 95 T HN 0.539 nan 8.240 nan 0.000 0.455 96 H N 1.051 120.186 119.070 0.109 0.000 2.518 96 H HA 0.140 4.694 4.556 -0.004 0.000 0.289 96 H C 1.918 177.341 175.328 0.158 0.000 1.051 96 H CA 1.046 57.193 56.048 0.166 0.000 1.280 96 H CB -0.229 29.616 29.762 0.139 0.000 1.380 96 H HN 0.242 nan 8.280 nan 0.000 0.566 97 K N 0.312 120.470 120.400 -0.405 0.000 2.296 97 K HA -0.043 4.274 4.320 -0.004 0.000 0.200 97 K C 1.866 178.349 176.600 -0.196 0.000 1.048 97 K CA 0.946 57.052 56.287 -0.302 0.000 0.966 97 K CB 0.128 32.430 32.500 -0.329 0.000 0.754 97 K HN 0.502 nan 8.250 nan 0.000 0.466 98 Q N -0.451 119.192 119.800 -0.262 0.000 2.436 98 Q HA 0.010 4.347 4.340 -0.004 0.000 0.209 98 Q C -0.454 175.062 176.000 -0.808 0.000 0.965 98 Q CA 0.632 56.092 55.803 -0.572 0.000 0.910 98 Q CB 0.232 28.474 28.738 -0.828 0.000 0.980 98 Q HN 0.120 nan 8.270 nan 0.000 0.491 99 F N -1.693 118.242 119.950 -0.024 0.000 2.588 99 F HA 0.320 4.845 4.527 -0.004 0.000 0.314 99 F C 0.729 176.542 175.800 0.021 0.000 1.069 99 F CA -0.932 57.069 58.000 0.002 0.000 0.931 99 F CB 1.691 40.697 39.000 0.010 0.000 1.260 99 F HN -0.396 nan 8.300 nan 0.000 0.465 100 K N -0.568 119.954 120.400 0.203 0.000 2.329 100 K HA 0.078 4.396 4.320 -0.004 0.000 0.198 100 K C 0.349 177.023 176.600 0.123 0.000 1.085 100 K CA 0.140 56.502 56.287 0.126 0.000 0.961 100 K CB 0.384 32.930 32.500 0.077 0.000 0.971 100 K HN 0.398 nan 8.250 nan 0.000 0.502 101 E N 1.033 121.309 120.200 0.127 0.000 2.313 101 E HA 0.008 4.355 4.350 -0.004 0.000 0.276 101 E C 0.574 177.225 176.600 0.085 0.000 1.031 101 E CA 0.093 56.547 56.400 0.089 0.000 0.857 101 E CB 1.460 31.201 29.700 0.067 0.000 1.040 101 E HN 0.184 nan 8.360 nan 0.000 0.408 102 S N 3.045 118.789 115.700 0.075 0.000 2.356 102 S HA -0.185 4.283 4.470 -0.004 0.000 0.223 102 S C 2.025 176.660 174.600 0.058 0.000 1.032 102 S CA 1.348 59.593 58.200 0.075 0.000 1.005 102 S CB -0.615 62.629 63.200 0.074 0.000 0.867 102 S HN 0.688 nan 8.310 nan 0.000 0.449 103 c N 1.896 120.523 118.600 0.045 0.000 2.432 103 c HA 0.001 4.569 4.570 -0.004 0.000 0.277 103 c C 2.894 176.979 174.090 -0.009 0.000 1.249 103 c CA 1.192 57.535 56.329 0.023 0.000 1.725 103 c CB -1.479 41.038 42.510 0.011 0.000 2.028 103 c HN 0.813 nan 8.230 nan 0.000 0.477 104 E N 0.920 121.097 120.200 -0.039 0.000 2.085 104 E HA -0.216 4.132 4.350 -0.004 0.000 0.194 104 E C 2.256 178.738 176.600 -0.197 0.000 0.994 104 E CA 1.511 57.834 56.400 -0.127 0.000 0.801 104 E CB -0.210 29.419 29.700 -0.119 0.000 0.743 104 E HN 0.493 nan 8.360 nan 0.000 0.453 105 R N -0.338 120.131 120.500 -0.052 0.000 2.096 105 R HA -0.155 4.183 4.340 -0.004 0.000 0.240 105 R C 2.437 178.701 176.300 -0.061 0.000 1.139 105 R CA 1.771 57.882 56.100 0.018 0.000 0.952 105 R CB -0.530 29.858 30.300 0.147 0.000 0.854 105 R HN 0.144 nan 8.270 nan 0.000 0.436 106 V N -0.058 119.833 119.914 -0.038 0.000 2.307 106 V HA -0.270 3.847 4.120 -0.004 0.000 0.245 106 V C 1.960 177.936 176.094 -0.195 0.000 1.045 106 V CA 1.813 64.069 62.300 -0.072 0.000 1.024 106 V CB -0.736 31.108 31.823 0.036 0.000 0.651 106 V HN 0.315 nan 8.190 nan 0.000 0.449 107 Y N 1.207 121.358 120.300 -0.248 0.000 2.114 107 Y HA -0.288 4.260 4.550 -0.004 0.000 0.282 107 Y C 2.730 178.391 175.900 -0.399 0.000 1.165 107 Y CA 2.054 59.976 58.100 -0.297 0.000 1.148 107 Y CB -0.214 38.097 38.460 -0.248 0.000 0.972 107 Y HN 0.220 nan 8.280 nan 0.000 0.504 108 Q N -0.621 118.908 119.800 -0.452 0.000 2.167 108 Q HA -0.128 4.209 4.340 -0.004 0.000 0.202 108 Q C 2.189 177.828 176.000 -0.601 0.000 0.970 108 Q CA 1.922 57.382 55.803 -0.572 0.000 0.855 108 Q CB -0.691 27.622 28.738 -0.708 0.000 0.911 108 Q HN 0.521 nan 8.270 nan 0.000 0.438 109 T N 1.453 115.652 114.554 -0.591 0.000 2.746 109 T HA -0.092 4.255 4.350 -0.004 0.000 0.267 109 T C 1.945 175.864 174.700 -1.302 0.000 1.039 109 T CA 1.392 62.985 62.100 -0.845 0.000 1.142 109 T CB -0.243 68.136 68.868 -0.814 0.000 0.866 109 T HN 0.402 nan 8.240 nan 0.000 0.444 110 A N 1.747 123.910 122.820 -1.095 0.000 1.908 110 A HA -0.143 4.174 4.320 -0.004 0.000 0.218 110 A C 2.240 178.975 177.584 -1.415 0.000 1.181 110 A CA 2.016 53.392 52.037 -1.102 0.000 0.627 110 A CB -0.582 17.745 19.000 -1.121 0.000 0.818 110 A HN 0.488 nan 8.150 nan 0.000 0.445 111 K N -0.644 118.876 120.400 -1.468 0.000 2.057 111 K HA -0.198 4.119 4.320 -0.004 0.000 0.207 111 K C 2.158 178.233 176.600 -0.875 0.000 1.049 111 K CA 1.597 57.068 56.287 -1.360 0.000 0.931 111 K CB -0.543 31.393 32.500 -0.941 0.000 0.714 111 K HN 0.525 nan 8.250 nan 0.000 0.440 112 c N 0.722 118.891 118.600 -0.718 0.000 2.413 112 c HA -0.137 4.430 4.570 -0.004 0.000 0.276 112 c C 2.408 176.234 174.090 -0.440 0.000 1.248 112 c CA 0.598 56.632 56.329 -0.492 0.000 1.742 112 c CB -1.351 40.905 42.510 -0.423 0.000 2.017 112 c HN 0.539 nan 8.230 nan 0.000 0.481 113 F N 2.348 121.902 119.950 -0.661 0.000 2.091 113 F HA -0.129 4.395 4.527 -0.004 0.000 0.299 113 F C 2.957 178.090 175.800 -1.112 0.000 1.103 113 F CA 1.896 59.429 58.000 -0.779 0.000 1.228 113 F CB -1.572 36.946 39.000 -0.803 0.000 0.984 113 F HN 0.429 nan 8.300 nan 0.000 0.477 114 S N -0.399 114.604 115.700 -1.160 0.000 2.382 114 S HA -0.201 4.267 4.470 -0.004 0.000 0.228 114 S C 1.750 176.122 174.600 -0.381 0.000 1.027 114 S CA 1.531 59.195 58.200 -0.894 0.000 0.991 114 S CB -0.642 62.195 63.200 -0.605 0.000 0.823 114 S HN 0.549 nan 8.310 nan 0.000 0.469 115 E N 1.043 121.035 120.200 -0.347 0.000 2.230 115 E HA 0.123 4.471 4.350 -0.004 0.000 0.192 115 E C 1.422 177.937 176.600 -0.142 0.000 0.987 115 E CA 0.469 56.757 56.400 -0.188 0.000 0.841 115 E CB -0.071 29.522 29.700 -0.178 0.000 0.783 115 E HN 0.611 nan 8.360 nan 0.000 0.481 116 N N 0.531 119.129 118.700 -0.170 0.000 2.280 116 N HA 0.098 4.835 4.740 -0.004 0.000 0.192 116 N C -0.272 175.185 175.510 -0.088 0.000 1.109 116 N CA -0.106 52.883 53.050 -0.102 0.000 0.855 116 N CB 0.781 39.224 38.487 -0.073 0.000 0.974 116 N HN -0.046 nan 8.380 nan 0.000 0.482 117 A N 1.989 124.734 122.820 -0.125 0.000 2.438 117 A HA 0.055 4.372 4.320 -0.004 0.000 0.280 117 A C 0.616 178.200 177.584 -0.001 0.000 1.160 117 A CA -0.332 51.676 52.037 -0.047 0.000 0.821 117 A CB 0.065 19.066 19.000 0.002 0.000 1.101 117 A HN 0.171 nan 8.150 nan 0.000 0.515 118 D N 2.099 122.503 120.400 0.006 0.000 2.338 118 D HA 0.280 4.917 4.640 -0.004 0.000 0.239 118 D C 0.628 176.945 176.300 0.028 0.000 1.095 118 D CA 0.851 54.858 54.000 0.012 0.000 0.888 118 D CB 0.002 40.804 40.800 0.003 0.000 0.899 118 D HN 0.568 nan 8.370 nan 0.000 0.525 119 G N -1.037 107.794 108.800 0.052 0.000 2.815 119 G HA2 0.308 4.265 3.960 -0.004 0.000 0.305 119 G HA3 0.308 4.265 3.960 -0.004 0.000 0.305 119 G C -1.327 173.643 174.900 0.116 0.000 1.277 119 G CA -0.975 44.165 45.100 0.067 0.000 0.795 119 G HN 0.059 nan 8.290 nan 0.000 0.528 120 Q N -0.077 119.793 119.800 0.117 0.000 2.289 120 Q HA 0.323 4.660 4.340 -0.004 0.000 0.273 120 Q C -1.259 174.883 176.000 0.236 0.000 1.029 120 Q CA 0.284 56.183 55.803 0.159 0.000 0.896 120 Q CB 1.176 29.984 28.738 0.117 0.000 1.182 120 Q HN 0.362 nan 8.270 nan 0.000 0.385 121 F N 3.369 123.394 119.950 0.126 0.000 2.469 121 F HA 0.517 5.042 4.527 -0.005 0.000 0.332 121 F C -0.769 175.184 175.800 0.255 0.000 1.103 121 F CA -0.830 57.274 58.000 0.172 0.000 0.979 121 F CB 1.011 40.108 39.000 0.161 0.000 1.137 121 F HN 0.415 nan 8.300 nan 0.000 0.463 122 M N 6.464 125.810 119.600 -0.424 0.000 2.327 122 M HA 0.229 4.707 4.480 -0.004 0.000 0.298 122 M C -1.488 174.661 176.300 -0.252 0.000 1.065 122 M CA -0.466 54.737 55.300 -0.162 0.000 0.916 122 M CB 2.349 34.975 32.600 0.044 0.000 1.630 122 M HN 0.624 nan 8.290 nan 0.000 0.442 123 W N 4.638 125.845 121.300 -0.155 0.000 2.606 123 W HA 0.497 5.154 4.660 -0.005 0.000 0.332 123 W C -2.837 173.695 176.519 0.021 0.000 1.052 123 W CA -1.675 55.663 57.345 -0.012 0.000 1.223 123 W CB 1.827 31.445 29.460 0.262 0.000 1.383 123 W HN 0.357 nan 8.180 nan 0.000 0.524 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.964 63.100 -0.227 0.000 0.800 124 P CB 0.000 31.451 31.700 -0.415 0.000 0.726