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 3l78_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTLFLSPSC TSCRKARAWL NRHDVVFQEH NIMTSPLSRD ELLKILSYTE DATA SEQUENCE NGTEDIISTR SKVFQKLDID VDELSVSELI NLISKNPSLL RRPIIMDNKR DATA SEQUENCE MQIGFNEDEI RAFLPRD 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 V N 3.602 123.571 119.914 0.092 0.000 2.498 2 V HA 0.563 4.695 4.120 0.021 0.000 0.279 2 V C 0.388 176.485 176.094 0.005 0.000 1.048 2 V CA -0.004 62.326 62.300 0.049 0.000 0.967 2 V CB 1.648 33.495 31.823 0.041 0.000 0.988 2 V HN 0.873 nan 8.190 nan 0.000 0.473 3 T N 5.990 120.490 114.554 -0.090 0.000 2.807 3 T HA 0.536 4.898 4.350 0.021 0.000 0.279 3 T C -0.704 173.811 174.700 -0.310 0.000 0.993 3 T CA -0.320 61.648 62.100 -0.221 0.000 0.970 3 T CB 1.432 70.069 68.868 -0.385 0.000 0.950 3 T HN 0.401 nan 8.240 nan 0.000 0.441 4 L N 4.421 125.496 121.223 -0.246 0.000 2.301 4 L HA 0.571 4.924 4.340 0.021 0.000 0.278 4 L C -1.419 175.336 176.870 -0.191 0.000 1.022 4 L CA -0.623 54.097 54.840 -0.201 0.000 0.854 4 L CB -0.293 41.669 42.059 -0.163 0.000 1.226 4 L HN 0.504 nan 8.230 nan 0.000 0.429 5 F N 6.704 126.641 119.950 -0.022 0.000 2.424 5 F HA 0.557 5.082 4.527 -0.005 0.000 0.356 5 F C 0.132 175.913 175.800 -0.031 0.000 1.110 5 F CA -0.294 57.684 58.000 -0.038 0.000 1.161 5 F CB 0.809 39.752 39.000 -0.095 0.000 1.115 5 F HN 0.404 nan 8.300 nan 0.000 0.507 6 L N 0.454 121.766 121.223 0.147 0.000 2.669 6 L HA 0.944 5.297 4.340 0.021 0.000 0.255 6 L C -0.501 176.417 176.870 0.080 0.000 1.123 6 L CA -1.083 53.809 54.840 0.087 0.000 0.941 6 L CB 1.446 43.535 42.059 0.051 0.000 1.552 6 L HN 0.391 nan 8.230 nan 0.000 0.394 7 S N -2.575 113.157 115.700 0.053 0.000 2.671 7 S HA 0.950 5.433 4.470 0.021 0.000 0.277 7 S C -3.091 171.527 174.600 0.031 0.000 1.165 7 S CA -1.164 57.063 58.200 0.045 0.000 0.822 7 S CB 1.382 64.602 63.200 0.034 0.000 1.150 7 S HN 0.668 nan 8.310 nan 0.000 0.479 8 P HA 0.411 nan 4.420 nan 0.000 0.273 8 P C -0.362 176.944 177.300 0.011 0.000 1.250 8 P CA 0.004 63.114 63.100 0.017 0.000 0.793 8 P CB 0.158 31.867 31.700 0.016 0.000 1.011 9 S N -2.455 113.250 115.700 0.007 0.000 3.631 9 S HA -0.160 4.323 4.470 0.021 0.000 0.366 9 S C 0.062 174.664 174.600 0.004 0.000 0.993 9 S CA 0.625 58.827 58.200 0.004 0.000 1.167 9 S CB -1.927 61.276 63.200 0.004 0.000 0.909 9 S HN 0.737 nan 8.310 nan 0.000 0.478 10 C N 1.487 120.787 119.300 0.001 0.000 2.534 10 C HA 0.512 4.985 4.460 0.021 0.000 0.309 10 C C 1.699 176.682 174.990 -0.012 0.000 1.072 10 C CA 0.019 59.037 59.018 -0.000 0.000 1.441 10 C CB -0.157 27.585 27.740 0.004 0.000 1.906 10 C HN 0.673 nan 8.230 nan 0.000 0.429 11 T N 2.111 116.659 114.554 -0.010 0.000 2.777 11 T HA -0.149 4.214 4.350 0.021 0.000 0.266 11 T C 2.028 176.700 174.700 -0.047 0.000 1.040 11 T CA 2.209 64.297 62.100 -0.021 0.000 1.141 11 T CB -0.063 68.802 68.868 -0.005 0.000 0.868 11 T HN 0.925 nan 8.240 nan 0.000 0.444 12 S N 0.976 116.662 115.700 -0.022 0.000 2.399 12 S HA -0.145 4.338 4.470 0.021 0.000 0.231 12 S C 2.341 176.874 174.600 -0.112 0.000 1.022 12 S CA 1.102 59.285 58.200 -0.028 0.000 0.983 12 S CB -1.269 61.969 63.200 0.063 0.000 0.803 12 S HN 0.597 nan 8.310 nan 0.000 0.480 13 C N 2.163 121.422 119.300 -0.069 0.000 2.432 13 C HA 0.061 4.534 4.460 0.021 0.000 0.277 13 C C 3.037 177.953 174.990 -0.124 0.000 1.249 13 C CA 0.697 59.668 59.018 -0.078 0.000 1.725 13 C CB -1.230 26.494 27.740 -0.028 0.000 2.028 13 C HN 0.614 nan 8.230 nan 0.000 0.477 14 R N 1.093 121.531 120.500 -0.104 0.000 2.081 14 R HA -0.128 4.225 4.340 0.021 0.000 0.235 14 R C 2.228 178.419 176.300 -0.181 0.000 1.131 14 R CA 1.253 57.292 56.100 -0.102 0.000 0.960 14 R CB -0.305 29.957 30.300 -0.063 0.000 0.856 14 R HN 0.609 nan 8.270 nan 0.000 0.436 15 K N 0.413 120.636 120.400 -0.295 0.000 2.057 15 K HA -0.083 4.250 4.320 0.021 0.000 0.207 15 K C 2.196 178.316 176.600 -0.801 0.000 1.049 15 K CA 1.363 57.332 56.287 -0.530 0.000 0.931 15 K CB -0.134 31.948 32.500 -0.697 0.000 0.714 15 K HN 0.145 nan 8.250 nan 0.000 0.440 16 A N 1.593 123.938 122.820 -0.792 0.000 1.898 16 A HA -0.175 4.157 4.320 0.021 0.000 0.216 16 A C 2.115 179.557 177.584 -0.236 0.000 1.181 16 A CA 1.303 53.044 52.037 -0.493 0.000 0.620 16 A CB -0.438 18.434 19.000 -0.215 0.000 0.819 16 A HN 0.203 nan 8.150 nan 0.000 0.442 17 R N -0.306 120.055 120.500 -0.231 0.000 2.073 17 R HA -0.107 4.246 4.340 0.021 0.000 0.234 17 R C 2.324 178.597 176.300 -0.046 0.000 1.134 17 R CA 1.461 57.450 56.100 -0.185 0.000 0.952 17 R CB -0.442 29.831 30.300 -0.045 0.000 0.850 17 R HN 0.428 nan 8.270 nan 0.000 0.433 18 A N 0.228 123.028 122.820 -0.033 0.000 1.908 18 A HA -0.233 4.100 4.320 0.021 0.000 0.218 18 A C 1.939 179.579 177.584 0.093 0.000 1.181 18 A CA 1.454 53.504 52.037 0.021 0.000 0.627 18 A CB -1.105 17.889 19.000 -0.010 0.000 0.818 18 A HN 0.728 nan 8.150 nan 0.000 0.445 19 W N 0.376 121.645 121.300 -0.052 0.000 2.355 19 W HA -0.124 4.576 4.660 0.068 0.000 0.309 19 W C 1.836 178.459 176.519 0.173 0.000 1.206 19 W CA 1.847 59.264 57.345 0.121 0.000 1.284 19 W CB -0.205 29.358 29.460 0.173 0.000 1.145 19 W HN 0.261 nan 8.180 nan 0.000 0.502 20 L N 0.644 122.080 121.223 0.354 0.000 2.056 20 L HA -0.255 4.098 4.340 0.021 0.000 0.207 20 L C 2.303 179.279 176.870 0.177 0.000 1.078 20 L CA 1.276 56.243 54.840 0.211 0.000 0.749 20 L CB -1.021 40.907 42.059 -0.218 0.000 0.901 20 L HN 0.013 nan 8.230 nan 0.000 0.433 21 N N 0.164 118.973 118.700 0.182 0.000 2.120 21 N HA -0.212 4.541 4.740 0.021 0.000 0.188 21 N C 1.893 177.421 175.510 0.030 0.000 1.024 21 N CA 1.186 54.339 53.050 0.171 0.000 0.852 21 N CB -0.299 38.277 38.487 0.149 0.000 1.003 21 N HN 0.244 nan 8.380 nan 0.000 0.424 22 R N 0.173 120.643 120.500 -0.050 0.000 2.120 22 R HA -0.061 4.292 4.340 0.021 0.000 0.234 22 R C 0.988 177.070 176.300 -0.363 0.000 1.123 22 R CA 1.207 57.183 56.100 -0.206 0.000 0.975 22 R CB -0.069 30.066 30.300 -0.275 0.000 0.866 22 R HN 0.442 nan 8.270 nan 0.000 0.446 23 H N -0.808 118.064 119.070 -0.330 0.000 2.529 23 H HA 0.032 4.605 4.556 0.028 0.000 0.277 23 H C -0.120 175.132 175.328 -0.127 0.000 1.004 23 H CA 0.414 56.263 56.048 -0.332 0.000 1.167 23 H CB 0.508 29.873 29.762 -0.662 0.000 1.445 23 H HN 0.264 nan 8.280 nan 0.000 0.554 24 D N 0.534 120.945 120.400 0.019 0.000 2.981 24 D HA -0.163 4.490 4.640 0.021 0.000 0.223 24 D C -0.511 175.849 176.300 0.099 0.000 1.151 24 D CA 0.245 54.271 54.000 0.043 0.000 0.827 24 D CB -1.478 39.326 40.800 0.007 0.000 1.101 24 D HN 0.057 nan 8.370 nan 0.000 0.426 25 V N 0.690 120.706 119.914 0.170 0.000 2.488 25 V HA 0.237 4.370 4.120 0.021 0.000 0.277 25 V C 1.209 177.467 176.094 0.273 0.000 1.046 25 V CA -0.721 61.713 62.300 0.224 0.000 0.986 25 V CB 1.700 33.687 31.823 0.273 0.000 0.989 25 V HN 0.047 nan 8.190 nan 0.000 0.475 26 V N 7.339 127.355 119.914 0.171 0.000 2.479 26 V HA 0.285 4.418 4.120 0.021 0.000 0.281 26 V C -0.145 176.054 176.094 0.175 0.000 1.031 26 V CA 0.289 62.643 62.300 0.090 0.000 1.038 26 V CB -0.428 31.419 31.823 0.040 0.000 0.981 26 V HN 0.770 nan 8.190 nan 0.000 0.478 27 F N 2.195 122.135 119.950 -0.015 0.000 2.613 27 F HA 0.579 5.131 4.527 0.042 0.000 0.310 27 F C -0.576 175.186 175.800 -0.064 0.000 1.085 27 F CA -1.203 56.769 58.000 -0.048 0.000 0.945 27 F CB 1.900 40.861 39.000 -0.065 0.000 1.298 27 F HN 0.385 nan 8.300 nan 0.000 0.455 28 Q N 2.959 122.770 119.800 0.018 0.000 2.360 28 Q HA 0.189 4.541 4.340 0.021 0.000 0.254 28 Q C -0.780 175.233 176.000 0.022 0.000 0.975 28 Q CA -0.368 55.392 55.803 -0.072 0.000 0.912 28 Q CB 1.089 29.782 28.738 -0.076 0.000 1.212 28 Q HN 0.893 nan 8.270 nan 0.000 0.452 29 E N 4.010 124.223 120.200 0.022 0.000 2.223 29 E HA -0.000 4.363 4.350 0.021 0.000 0.282 29 E C -1.378 175.251 176.600 0.049 0.000 1.046 29 E CA -0.187 56.289 56.400 0.127 0.000 0.857 29 E CB 0.580 30.382 29.700 0.171 0.000 1.055 29 E HN 0.667 nan 8.360 nan 0.000 0.409 30 H N 4.803 123.820 119.070 -0.089 0.000 2.718 30 H HA 0.185 4.757 4.556 0.026 0.000 0.295 30 H C -0.779 174.570 175.328 0.034 0.000 1.051 30 H CA -1.053 54.957 56.048 -0.063 0.000 1.260 30 H CB 0.542 30.198 29.762 -0.177 0.000 1.403 30 H HN 0.405 nan 8.280 nan 0.000 0.488 31 N N 5.274 124.160 118.700 0.311 0.000 2.402 31 N HA -0.013 4.740 4.740 0.021 0.000 0.252 31 N C 0.751 176.434 175.510 0.287 0.000 1.118 31 N CA -0.357 52.825 53.050 0.222 0.000 0.945 31 N CB 0.446 39.006 38.487 0.121 0.000 1.147 31 N HN 0.738 nan 8.380 nan 0.000 0.495 32 I N 1.882 122.564 120.570 0.185 0.000 3.564 32 I HA 0.091 4.274 4.170 0.021 0.000 0.294 32 I C 1.707 177.882 176.117 0.097 0.000 1.289 32 I CA 0.605 61.977 61.300 0.118 0.000 1.325 32 I CB -0.241 37.756 38.000 -0.005 0.000 1.039 32 I HN 0.487 nan 8.210 nan 0.000 0.474 33 M N 0.887 120.541 119.600 0.089 0.000 2.429 33 M HA -0.043 4.450 4.480 0.021 0.000 0.265 33 M C 2.196 178.534 176.300 0.065 0.000 1.120 33 M CA 1.632 56.968 55.300 0.060 0.000 1.173 33 M CB 0.075 32.699 32.600 0.040 0.000 1.343 33 M HN 0.510 nan 8.290 nan 0.000 0.464 34 T N -2.802 111.796 114.554 0.074 0.000 3.043 34 T HA 0.022 4.385 4.350 0.021 0.000 0.263 34 T C 0.865 175.604 174.700 0.066 0.000 1.094 34 T CA 0.631 62.765 62.100 0.057 0.000 1.127 34 T CB -0.062 68.832 68.868 0.043 0.000 0.905 34 T HN 0.226 nan 8.240 nan 0.000 0.490 35 S N 2.570 118.340 115.700 0.117 0.000 2.745 35 S HA 0.548 5.031 4.470 0.021 0.000 0.283 35 S C -3.059 171.711 174.600 0.283 0.000 1.170 35 S CA -1.622 56.658 58.200 0.134 0.000 1.119 35 S CB 0.961 64.171 63.200 0.017 0.000 1.035 35 S HN 0.057 nan 8.310 nan 0.000 0.483 36 P HA 0.097 nan 4.420 nan 0.000 0.267 36 P C -0.285 177.145 177.300 0.217 0.000 1.200 36 P CA -0.218 62.975 63.100 0.156 0.000 0.772 36 P CB 0.361 32.116 31.700 0.091 0.000 0.855 37 L N 1.380 122.668 121.223 0.109 0.000 2.514 37 L HA 0.012 4.365 4.340 0.021 0.000 0.280 37 L C 1.255 178.193 176.870 0.113 0.000 1.223 37 L CA 0.345 55.230 54.840 0.074 0.000 0.864 37 L CB -0.057 41.971 42.059 -0.052 0.000 1.118 37 L HN 0.508 nan 8.230 nan 0.000 0.494 38 S N 3.158 118.948 115.700 0.150 0.000 2.632 38 S HA 0.225 4.708 4.470 0.021 0.000 0.267 38 S C 0.999 175.638 174.600 0.064 0.000 1.276 38 S CA -0.656 57.608 58.200 0.106 0.000 0.998 38 S CB 1.449 64.722 63.200 0.123 0.000 0.953 38 S HN 0.737 nan 8.310 nan 0.000 0.547 39 R N 0.641 121.170 120.500 0.048 0.000 2.091 39 R HA -0.158 4.195 4.340 0.021 0.000 0.238 39 R C 0.924 177.244 176.300 0.033 0.000 1.136 39 R CA 2.162 58.281 56.100 0.031 0.000 0.959 39 R CB -0.825 29.492 30.300 0.027 0.000 0.856 39 R HN 0.762 nan 8.270 nan 0.000 0.437 40 D N 0.510 120.939 120.400 0.049 0.000 2.123 40 D HA -0.168 4.485 4.640 0.021 0.000 0.196 40 D C 1.797 178.138 176.300 0.068 0.000 0.992 40 D CA 1.518 55.551 54.000 0.057 0.000 0.833 40 D CB -0.195 40.646 40.800 0.069 0.000 0.954 40 D HN 0.460 nan 8.370 nan 0.000 0.455 41 E N -0.302 119.950 120.200 0.087 0.000 2.051 41 E HA -0.144 4.219 4.350 0.021 0.000 0.192 41 E C 2.034 178.614 176.600 -0.033 0.000 0.991 41 E CA 0.326 56.781 56.400 0.092 0.000 0.799 41 E CB -0.085 29.719 29.700 0.173 0.000 0.748 41 E HN 0.098 nan 8.360 nan 0.000 0.449 42 L N 0.992 122.183 121.223 -0.053 0.000 2.046 42 L HA -0.157 4.195 4.340 0.021 0.000 0.208 42 L C 2.002 178.843 176.870 -0.048 0.000 1.077 42 L CA 1.549 56.335 54.840 -0.090 0.000 0.747 42 L CB -0.329 41.694 42.059 -0.060 0.000 0.896 42 L HN 0.124 nan 8.230 nan 0.000 0.432 43 L N -0.667 120.549 121.223 -0.013 0.000 2.093 43 L HA -0.214 4.139 4.340 0.021 0.000 0.208 43 L C 2.647 179.524 176.870 0.011 0.000 1.085 43 L CA 1.431 56.270 54.840 -0.002 0.000 0.755 43 L CB -0.593 41.469 42.059 0.004 0.000 0.904 43 L HN 0.318 nan 8.230 nan 0.000 0.435 44 K N 0.823 121.246 120.400 0.038 0.000 2.026 44 K HA -0.167 4.166 4.320 0.021 0.000 0.208 44 K C 2.130 178.820 176.600 0.151 0.000 1.048 44 K CA 1.318 57.659 56.287 0.089 0.000 0.929 44 K CB -0.069 32.521 32.500 0.150 0.000 0.713 44 K HN 0.194 nan 8.250 nan 0.000 0.439 45 I N 1.331 121.947 120.570 0.076 0.000 2.151 45 I HA -0.347 3.836 4.170 0.021 0.000 0.243 45 I C 2.246 178.411 176.117 0.079 0.000 1.080 45 I CA 1.316 62.648 61.300 0.053 0.000 1.339 45 I CB -0.278 37.630 38.000 -0.153 0.000 1.039 45 I HN 0.208 nan 8.210 nan 0.000 0.409 46 L N 0.465 121.701 121.223 0.021 0.000 2.079 46 L HA -0.213 4.140 4.340 0.021 0.000 0.210 46 L C 2.746 179.627 176.870 0.018 0.000 1.081 46 L CA 1.687 56.535 54.840 0.013 0.000 0.752 46 L CB -0.633 41.420 42.059 -0.009 0.000 0.896 46 L HN 0.399 nan 8.230 nan 0.000 0.433 47 S N -1.480 114.220 115.700 -0.000 0.000 2.474 47 S HA -0.176 4.307 4.470 0.021 0.000 0.235 47 S C 1.665 176.191 174.600 -0.123 0.000 0.997 47 S CA 0.761 58.912 58.200 -0.081 0.000 0.949 47 S CB -0.448 62.666 63.200 -0.144 0.000 0.766 47 S HN 0.427 nan 8.310 nan 0.000 0.517 48 Y N 2.954 123.256 120.300 0.004 0.000 2.478 48 Y HA 0.216 4.790 4.550 0.040 0.000 0.261 48 Y C 1.691 177.592 175.900 0.002 0.000 1.127 48 Y CA 0.244 58.350 58.100 0.010 0.000 1.288 48 Y CB -0.290 38.186 38.460 0.028 0.000 1.084 48 Y HN 0.414 nan 8.280 nan 0.000 0.530 49 T N -1.973 112.659 114.554 0.130 0.000 2.813 49 T HA 0.052 4.415 4.350 0.021 0.000 0.297 49 T C 1.067 175.792 174.700 0.041 0.000 1.036 49 T CA -0.459 61.683 62.100 0.070 0.000 1.044 49 T CB 1.200 70.089 68.868 0.036 0.000 0.993 49 T HN 0.190 nan 8.240 nan 0.000 0.535 50 E N 0.942 121.157 120.200 0.026 0.000 2.102 50 E HA -0.008 4.355 4.350 0.021 0.000 0.190 50 E C 0.937 177.538 176.600 0.001 0.000 0.971 50 E CA 0.594 57.001 56.400 0.012 0.000 0.821 50 E CB 0.057 29.761 29.700 0.008 0.000 0.777 50 E HN 0.654 nan 8.360 nan 0.000 0.460 51 N N -0.083 118.616 118.700 -0.001 0.000 2.197 51 N HA 0.148 4.901 4.740 0.021 0.000 0.228 51 N C 0.818 176.321 175.510 -0.012 0.000 1.212 51 N CA 0.693 53.738 53.050 -0.008 0.000 0.883 51 N CB 2.159 40.639 38.487 -0.011 0.000 1.107 51 N HN 0.136 nan 8.380 nan 0.000 0.519 52 G N 1.918 110.713 108.800 -0.007 0.000 2.512 52 G HA2 -0.422 3.551 3.960 0.021 0.000 0.254 52 G HA3 -0.422 3.551 3.960 0.021 0.000 0.254 52 G C 1.118 176.009 174.900 -0.015 0.000 1.199 52 G CA 0.870 45.964 45.100 -0.011 0.000 0.941 52 G HN 0.252 nan 8.290 nan 0.000 0.569 53 T N -0.612 113.929 114.554 -0.021 0.000 2.737 53 T HA -0.186 4.177 4.350 0.021 0.000 0.269 53 T C 2.111 176.796 174.700 -0.024 0.000 1.040 53 T CA 2.621 64.707 62.100 -0.023 0.000 1.142 53 T CB -0.547 68.302 68.868 -0.032 0.000 0.861 53 T HN 1.250 nan 8.240 nan 0.000 0.456 54 E N 1.132 121.313 120.200 -0.030 0.000 2.268 54 E HA -0.165 4.198 4.350 0.021 0.000 0.195 54 E C 1.443 178.033 176.600 -0.015 0.000 0.995 54 E CA 1.255 57.637 56.400 -0.030 0.000 0.836 54 E CB -0.354 29.324 29.700 -0.035 0.000 0.763 54 E HN 0.405 nan 8.360 nan 0.000 0.491 55 D N 1.055 121.449 120.400 -0.011 0.000 2.224 55 D HA -0.053 4.600 4.640 0.021 0.000 0.205 55 D C 2.024 178.322 176.300 -0.003 0.000 0.965 55 D CA 1.327 55.325 54.000 -0.005 0.000 0.852 55 D CB 0.106 40.907 40.800 0.000 0.000 0.947 55 D HN 0.614 nan 8.370 nan 0.000 0.494 56 I N -3.463 117.103 120.570 -0.006 0.000 4.288 56 I HA 0.186 4.369 4.170 0.021 0.000 0.331 56 I C -0.072 176.048 176.117 0.004 0.000 1.322 56 I CA -0.141 61.153 61.300 -0.010 0.000 1.149 56 I CB 0.764 38.745 38.000 -0.030 0.000 1.112 56 I HN -0.309 nan 8.210 nan 0.000 0.403 57 I N 1.929 122.509 120.570 0.017 0.000 2.404 57 I HA 0.237 4.420 4.170 0.021 0.000 0.293 57 I C 0.243 176.398 176.117 0.062 0.000 0.992 57 I CA -0.353 60.980 61.300 0.055 0.000 1.149 57 I CB 1.700 39.747 38.000 0.078 0.000 1.315 57 I HN 0.002 nan 8.210 nan 0.000 0.446 58 S N 3.886 119.645 115.700 0.098 0.000 3.716 58 S HA -0.003 4.480 4.470 0.021 0.000 0.254 58 S C 1.546 176.251 174.600 0.175 0.000 1.209 58 S CA -0.174 58.089 58.200 0.105 0.000 1.026 58 S CB -0.596 62.663 63.200 0.098 0.000 1.625 58 S HN 0.775 nan 8.310 nan 0.000 0.500 59 T N 0.010 114.597 114.554 0.055 0.000 3.098 59 T HA -0.094 4.269 4.350 0.021 0.000 0.266 59 T C 1.471 176.123 174.700 -0.082 0.000 1.145 59 T CA 0.286 62.320 62.100 -0.111 0.000 1.092 59 T CB -0.118 68.636 68.868 -0.189 0.000 0.908 59 T HN 0.494 nan 8.240 nan 0.000 0.526 60 R N 1.116 121.646 120.500 0.051 0.000 2.334 60 R HA 0.407 4.760 4.340 0.021 0.000 0.216 60 R C 1.019 177.405 176.300 0.144 0.000 0.905 60 R CA -0.448 55.690 56.100 0.063 0.000 1.064 60 R CB -1.188 29.133 30.300 0.035 0.000 1.046 60 R HN 0.319 nan 8.270 nan 0.000 0.508 61 S N 0.999 116.850 115.700 0.252 0.000 2.566 61 S HA 0.039 4.522 4.470 0.021 0.000 0.280 61 S C 0.795 175.510 174.600 0.192 0.000 1.343 61 S CA -0.357 57.962 58.200 0.198 0.000 1.036 61 S CB 0.569 63.860 63.200 0.152 0.000 0.866 61 S HN 0.179 nan 8.310 nan 0.000 0.526 62 K N 2.908 123.355 120.400 0.078 0.000 2.366 62 K HA 0.014 4.346 4.320 0.021 0.000 0.198 62 K C 1.992 178.596 176.600 0.008 0.000 1.044 62 K CA 0.601 56.920 56.287 0.053 0.000 0.973 62 K CB -0.673 31.841 32.500 0.024 0.000 0.767 62 K HN 0.516 nan 8.250 nan 0.000 0.475 63 V N 1.103 120.964 119.914 -0.089 0.000 2.380 63 V HA -0.266 3.867 4.120 0.021 0.000 0.251 63 V C 1.993 177.946 176.094 -0.235 0.000 1.063 63 V CA 1.814 63.977 62.300 -0.228 0.000 1.055 63 V CB -0.659 30.910 31.823 -0.424 0.000 0.657 63 V HN 0.096 nan 8.190 nan 0.000 0.455 64 F N 0.680 120.628 119.950 -0.002 0.000 2.128 64 F HA -0.103 4.433 4.527 0.016 0.000 0.295 64 F C 2.914 178.713 175.800 -0.002 0.000 1.100 64 F CA 1.659 59.657 58.000 -0.003 0.000 1.260 64 F CB -1.362 37.636 39.000 -0.004 0.000 1.009 64 F HN 0.208 nan 8.300 nan 0.000 0.476 65 Q N 1.130 121.040 119.800 0.183 0.000 2.061 65 Q HA -0.228 4.125 4.340 0.021 0.000 0.204 65 Q C 2.077 178.111 176.000 0.056 0.000 0.984 65 Q CA 2.103 57.965 55.803 0.098 0.000 0.846 65 Q CB -1.182 27.601 28.738 0.075 0.000 0.902 65 Q HN 0.476 nan 8.270 nan 0.000 0.421 66 K N -0.213 120.206 120.400 0.030 0.000 2.113 66 K HA -0.015 4.317 4.320 0.021 0.000 0.208 66 K C 2.001 178.604 176.600 0.005 0.000 1.047 66 K CA 1.440 57.731 56.287 0.006 0.000 0.928 66 K CB -0.165 32.325 32.500 -0.017 0.000 0.716 66 K HN 0.451 nan 8.250 nan 0.000 0.446 67 L N 0.371 121.598 121.223 0.007 0.000 2.592 67 L HA 0.016 4.369 4.340 0.021 0.000 0.227 67 L C 0.015 176.905 176.870 0.033 0.000 1.127 67 L CA -0.106 54.739 54.840 0.008 0.000 0.884 67 L CB -0.125 41.927 42.059 -0.012 0.000 1.065 67 L HN 0.232 nan 8.230 nan 0.000 0.457 68 D N 1.664 122.092 120.400 0.047 0.000 2.723 68 D HA -0.208 4.444 4.640 0.021 0.000 0.236 68 D C -0.338 175.999 176.300 0.062 0.000 1.138 68 D CA 0.746 54.775 54.000 0.049 0.000 0.676 68 D CB -0.879 39.939 40.800 0.030 0.000 1.069 68 D HN 0.496 nan 8.370 nan 0.000 0.430 69 I N -2.912 117.719 120.570 0.103 0.000 2.689 69 I HA 0.613 4.796 4.170 0.021 0.000 0.299 69 I C -0.285 175.915 176.117 0.139 0.000 1.059 69 I CA -1.233 60.138 61.300 0.118 0.000 1.055 69 I CB 2.124 40.211 38.000 0.145 0.000 1.243 69 I HN -0.199 nan 8.210 nan 0.000 0.425 70 D N 3.882 124.317 120.400 0.059 0.000 2.198 70 D HA 0.174 4.827 4.640 0.021 0.000 0.245 70 D C 0.708 176.966 176.300 -0.069 0.000 1.079 70 D CA -0.453 53.528 54.000 -0.032 0.000 0.854 70 D CB 2.289 43.064 40.800 -0.042 0.000 1.148 70 D HN 0.501 nan 8.370 nan 0.000 0.456 71 V N 3.675 123.408 119.914 -0.303 0.000 2.380 71 V HA -0.209 3.923 4.120 0.021 0.000 0.251 71 V C 1.088 177.114 176.094 -0.114 0.000 1.063 71 V CA 2.088 64.206 62.300 -0.304 0.000 1.055 71 V CB -0.306 31.098 31.823 -0.699 0.000 0.657 71 V HN 0.587 nan 8.190 nan 0.000 0.455 72 D N -0.221 120.109 120.400 -0.117 0.000 2.371 72 D HA -0.090 4.563 4.640 0.021 0.000 0.221 72 D C 1.999 178.280 176.300 -0.032 0.000 0.986 72 D CA 1.183 55.143 54.000 -0.067 0.000 0.899 72 D CB 0.016 40.775 40.800 -0.069 0.000 0.902 72 D HN 0.909 nan 8.370 nan 0.000 0.530 73 E N -0.117 120.072 120.200 -0.018 0.000 2.474 73 E HA 0.014 4.376 4.350 0.021 0.000 0.194 73 E C 0.448 177.057 176.600 0.015 0.000 1.041 73 E CA -0.115 56.285 56.400 0.000 0.000 0.874 73 E CB 0.130 29.833 29.700 0.006 0.000 0.914 73 E HN 0.152 nan 8.360 nan 0.000 0.498 74 L N 2.844 124.083 121.223 0.027 0.000 2.397 74 L HA 0.150 4.503 4.340 0.021 0.000 0.271 74 L C 0.812 177.697 176.870 0.025 0.000 1.148 74 L CA -0.593 54.271 54.840 0.041 0.000 0.825 74 L CB 1.173 43.277 42.059 0.074 0.000 1.117 74 L HN 0.166 nan 8.230 nan 0.000 0.456 75 S N 1.772 117.486 115.700 0.023 0.000 2.634 75 S HA 0.187 4.670 4.470 0.021 0.000 0.261 75 S C 1.156 175.767 174.600 0.018 0.000 1.271 75 S CA -0.868 57.342 58.200 0.017 0.000 0.985 75 S CB 1.311 64.520 63.200 0.015 0.000 0.968 75 S HN 0.325 nan 8.310 nan 0.000 0.568 76 V N 1.816 121.738 119.914 0.013 0.000 2.295 76 V HA -0.188 3.945 4.120 0.021 0.000 0.246 76 V C 3.052 179.155 176.094 0.015 0.000 1.049 76 V CA 2.431 64.738 62.300 0.012 0.000 1.024 76 V CB -1.684 30.144 31.823 0.009 0.000 0.648 76 V HN 1.055 nan 8.190 nan 0.000 0.447 77 S N -0.032 115.677 115.700 0.016 0.000 2.382 77 S HA -0.253 4.230 4.470 0.021 0.000 0.228 77 S C 1.800 176.411 174.600 0.019 0.000 1.027 77 S CA 1.685 59.896 58.200 0.018 0.000 0.991 77 S CB -0.503 62.707 63.200 0.017 0.000 0.823 77 S HN 0.715 nan 8.310 nan 0.000 0.469 78 E N 0.831 121.044 120.200 0.021 0.000 2.072 78 E HA -0.036 4.327 4.350 0.021 0.000 0.191 78 E C 2.030 178.648 176.600 0.031 0.000 0.985 78 E CA 1.025 57.440 56.400 0.025 0.000 0.801 78 E CB -0.290 29.429 29.700 0.031 0.000 0.750 78 E HN 0.371 nan 8.360 nan 0.000 0.452 79 L N 1.103 122.348 121.223 0.037 0.000 2.046 79 L HA -0.138 4.215 4.340 0.021 0.000 0.208 79 L C 1.964 178.848 176.870 0.023 0.000 1.077 79 L CA 1.495 56.363 54.840 0.046 0.000 0.747 79 L CB -0.274 41.812 42.059 0.044 0.000 0.896 79 L HN 0.134 nan 8.230 nan 0.000 0.432 80 I N -0.379 120.199 120.570 0.014 0.000 2.179 80 I HA -0.330 3.853 4.170 0.021 0.000 0.242 80 I C 2.452 178.574 176.117 0.008 0.000 1.088 80 I CA 1.686 62.990 61.300 0.007 0.000 1.357 80 I CB -0.543 37.464 38.000 0.013 0.000 1.051 80 I HN 0.491 nan 8.210 nan 0.000 0.409 81 N N 1.343 120.049 118.700 0.011 0.000 2.069 81 N HA -0.209 4.544 4.740 0.021 0.000 0.191 81 N C 2.144 177.650 175.510 -0.007 0.000 1.031 81 N CA 1.255 54.308 53.050 0.006 0.000 0.852 81 N CB 0.016 38.507 38.487 0.007 0.000 1.018 81 N HN 0.324 nan 8.380 nan 0.000 0.423 82 L N 1.061 122.276 121.223 -0.013 0.000 2.017 82 L HA -0.152 4.200 4.340 0.021 0.000 0.208 82 L C 2.374 179.214 176.870 -0.050 0.000 1.073 82 L CA 1.086 55.900 54.840 -0.045 0.000 0.745 82 L CB -0.325 41.703 42.059 -0.052 0.000 0.894 82 L HN 0.255 nan 8.230 nan 0.000 0.432 83 I N -0.432 120.123 120.570 -0.026 0.000 2.163 83 I HA -0.336 3.847 4.170 0.021 0.000 0.243 83 I C 2.757 178.865 176.117 -0.016 0.000 1.085 83 I CA 1.648 62.934 61.300 -0.023 0.000 1.347 83 I CB -0.345 37.645 38.000 -0.016 0.000 1.044 83 I HN 0.383 nan 8.210 nan 0.000 0.408 84 S N 1.079 116.776 115.700 -0.005 0.000 2.419 84 S HA -0.183 4.300 4.470 0.021 0.000 0.233 84 S C 2.116 176.716 174.600 -0.000 0.000 1.016 84 S CA 1.444 59.649 58.200 0.008 0.000 0.974 84 S CB -0.488 62.725 63.200 0.022 0.000 0.786 84 S HN 0.459 nan 8.310 nan 0.000 0.492 85 K N 0.773 121.165 120.400 -0.014 0.000 2.379 85 K HA 0.329 4.662 4.320 0.021 0.000 0.194 85 K C 0.481 177.060 176.600 -0.035 0.000 1.031 85 K CA 0.572 56.846 56.287 -0.022 0.000 1.037 85 K CB -0.626 31.858 32.500 -0.027 0.000 0.824 85 K HN 0.756 nan 8.250 nan 0.000 0.516 86 N N -0.084 118.590 118.700 -0.043 0.000 2.697 86 N HA 0.174 4.926 4.740 0.021 0.000 0.253 86 N C -2.628 172.858 175.510 -0.041 0.000 1.604 86 N CA -1.183 51.834 53.050 -0.055 0.000 0.772 86 N CB 2.107 40.534 38.487 -0.101 0.000 1.267 86 N HN -0.066 nan 8.380 nan 0.000 0.510 87 P HA -0.222 nan 4.420 nan 0.000 0.217 87 P C 1.300 178.595 177.300 -0.007 0.000 1.148 87 P CA 1.315 64.411 63.100 -0.008 0.000 0.828 87 P CB 0.168 31.870 31.700 0.004 0.000 0.783 88 S N -1.289 114.404 115.700 -0.012 0.000 2.500 88 S HA -0.094 4.389 4.470 0.021 0.000 0.239 88 S C 1.793 176.393 174.600 0.001 0.000 0.989 88 S CA 0.766 58.963 58.200 -0.005 0.000 0.951 88 S CB -1.491 61.704 63.200 -0.008 0.000 0.759 88 S HN 0.127 nan 8.310 nan 0.000 0.523 89 L N -0.228 120.990 121.223 -0.009 0.000 2.217 89 L HA 0.227 4.580 4.340 0.021 0.000 0.211 89 L C 0.924 177.819 176.870 0.041 0.000 1.107 89 L CA 0.342 55.192 54.840 0.017 0.000 0.783 89 L CB -0.263 41.785 42.059 -0.018 0.000 0.919 89 L HN 0.352 nan 8.230 nan 0.000 0.442 90 L N 0.398 121.630 121.223 0.016 0.000 2.292 90 L HA 0.248 4.601 4.340 0.021 0.000 0.284 90 L C 0.379 177.254 176.870 0.008 0.000 1.065 90 L CA -0.081 54.763 54.840 0.007 0.000 0.806 90 L CB 0.865 42.914 42.059 -0.016 0.000 1.175 90 L HN -0.032 nan 8.230 nan 0.000 0.431 91 R N 5.179 125.683 120.500 0.007 0.000 2.351 91 R HA 0.307 4.660 4.340 0.021 0.000 0.318 91 R C -0.605 175.701 176.300 0.010 0.000 1.055 91 R CA -0.039 56.068 56.100 0.011 0.000 0.968 91 R CB 0.369 30.675 30.300 0.010 0.000 0.974 91 R HN 0.649 nan 8.270 nan 0.000 0.439 92 R N 3.248 123.759 120.500 0.019 0.000 2.888 92 R HA 0.467 4.820 4.340 0.021 0.000 0.266 92 R C -2.386 173.933 176.300 0.033 0.000 1.020 92 R CA -1.948 54.168 56.100 0.027 0.000 0.963 92 R CB 1.646 31.962 30.300 0.027 0.000 1.197 92 R HN 0.385 nan 8.270 nan 0.000 0.481 93 P HA 0.223 nan 4.420 nan 0.000 0.276 93 P C -0.689 176.641 177.300 0.051 0.000 1.252 93 P CA -0.217 62.906 63.100 0.039 0.000 0.802 93 P CB 0.827 32.532 31.700 0.008 0.000 1.035 94 I N 1.394 122.022 120.570 0.097 0.000 2.362 94 I HA 0.367 4.550 4.170 0.021 0.000 0.289 94 I C 0.205 176.413 176.117 0.152 0.000 0.994 94 I CA -0.701 60.667 61.300 0.113 0.000 1.158 94 I CB 0.905 38.948 38.000 0.071 0.000 1.315 94 I HN 0.086 nan 8.210 nan 0.000 0.451 95 I N 7.027 127.608 120.570 0.018 0.000 2.404 95 I HA 0.580 4.762 4.170 0.021 0.000 0.293 95 I C -0.414 175.637 176.117 -0.108 0.000 0.992 95 I CA -0.459 60.719 61.300 -0.203 0.000 1.149 95 I CB 1.795 39.485 38.000 -0.517 0.000 1.315 95 I HN 0.556 nan 8.210 nan 0.000 0.446 96 M N 6.098 125.630 119.600 -0.113 0.000 2.365 96 M HA 0.360 4.852 4.480 0.021 0.000 0.287 96 M C -2.176 174.189 176.300 0.109 0.000 1.154 96 M CA -0.346 54.995 55.300 0.069 0.000 0.941 96 M CB 2.397 35.083 32.600 0.142 0.000 1.704 96 M HN 0.775 nan 8.290 nan 0.000 0.479 97 D N 1.478 121.996 120.400 0.196 0.000 2.801 97 D HA 0.325 4.978 4.640 0.021 0.000 0.277 97 D C -0.295 176.095 176.300 0.150 0.000 1.125 97 D CA -0.489 53.619 54.000 0.181 0.000 1.102 97 D CB 0.374 41.332 40.800 0.263 0.000 1.400 97 D HN 0.704 nan 8.370 nan 0.000 0.601 98 N N -0.975 117.823 118.700 0.164 0.000 2.520 98 N HA -0.037 4.716 4.740 0.021 0.000 0.185 98 N C 0.818 176.467 175.510 0.232 0.000 1.068 98 N CA 0.624 53.789 53.050 0.192 0.000 0.911 98 N CB 0.279 38.848 38.487 0.136 0.000 0.961 98 N HN 0.280 nan 8.380 nan 0.000 0.446 99 K N -0.073 120.429 120.400 0.169 0.000 2.436 99 K HA 0.177 4.509 4.320 0.021 0.000 0.198 99 K C 0.549 177.231 176.600 0.136 0.000 1.174 99 K CA 0.068 56.445 56.287 0.150 0.000 0.951 99 K CB 0.787 33.322 32.500 0.057 0.000 1.040 99 K HN 0.094 nan 8.250 nan 0.000 0.536 100 R N 0.329 120.789 120.500 -0.066 0.000 2.733 100 R HA 0.490 4.842 4.340 0.021 0.000 0.272 100 R C -1.910 174.158 176.300 -0.387 0.000 1.029 100 R CA -0.817 55.151 56.100 -0.219 0.000 0.888 100 R CB 1.337 31.493 30.300 -0.241 0.000 1.251 100 R HN 0.000 nan 8.270 nan 0.000 0.464 101 M N 1.483 120.901 119.600 -0.303 0.000 2.421 101 M HA 0.351 4.844 4.480 0.021 0.000 0.287 101 M C -1.893 174.427 176.300 0.033 0.000 1.183 101 M CA -0.508 54.713 55.300 -0.132 0.000 0.916 101 M CB 2.887 35.284 32.600 -0.339 0.000 1.701 101 M HN 0.758 nan 8.290 nan 0.000 0.470 102 Q N 3.861 123.750 119.800 0.148 0.000 2.356 102 Q HA 0.615 4.968 4.340 0.021 0.000 0.270 102 Q C -1.459 174.572 176.000 0.053 0.000 1.058 102 Q CA -0.678 55.182 55.803 0.094 0.000 0.802 102 Q CB 3.204 32.038 28.738 0.159 0.000 1.303 102 Q HN 0.677 nan 8.270 nan 0.000 0.444 103 I N 1.925 122.509 120.570 0.024 0.000 2.339 103 I HA 0.606 4.789 4.170 0.021 0.000 0.290 103 I C 0.556 176.681 176.117 0.014 0.000 0.994 103 I CA -0.049 61.261 61.300 0.018 0.000 1.191 103 I CB 1.272 39.278 38.000 0.009 0.000 1.343 103 I HN 0.828 nan 8.210 nan 0.000 0.458 104 G N 5.202 114.020 108.800 0.029 0.000 2.712 104 G HA2 -0.209 3.764 3.960 0.021 0.000 0.683 104 G HA3 -0.209 3.764 3.960 0.021 0.000 0.683 104 G C -1.169 173.775 174.900 0.074 0.000 1.320 104 G CA -0.848 44.280 45.100 0.046 0.000 0.847 104 G HN 0.536 nan 8.290 nan 0.000 0.553 105 F N 1.636 121.543 119.950 -0.071 0.000 2.411 105 F HA 0.729 5.242 4.527 -0.024 0.000 0.352 105 F C -0.029 175.701 175.800 -0.117 0.000 1.123 105 F CA -1.088 56.846 58.000 -0.111 0.000 1.044 105 F CB 1.547 40.486 39.000 -0.101 0.000 1.135 105 F HN 0.690 nan 8.300 nan 0.000 0.461 106 N N 4.345 122.502 118.700 -0.905 0.000 2.461 106 N HA 0.186 4.939 4.740 0.021 0.000 0.284 106 N C 0.395 175.257 175.510 -1.080 0.000 1.049 106 N CA -0.435 52.115 53.050 -0.833 0.000 0.889 106 N CB 1.321 39.565 38.487 -0.405 0.000 1.365 106 N HN 0.736 nan 8.380 nan 0.000 0.499 107 E N 1.375 120.959 120.200 -1.027 0.000 2.097 107 E HA -0.240 4.123 4.350 0.021 0.000 0.196 107 E C 0.279 176.599 176.600 -0.466 0.000 1.000 107 E CA 1.543 57.521 56.400 -0.703 0.000 0.804 107 E CB 0.165 29.732 29.700 -0.222 0.000 0.740 107 E HN 0.651 nan 8.360 nan 0.000 0.454 108 D N 0.223 120.426 120.400 -0.329 0.000 2.120 108 D HA -0.103 4.550 4.640 0.021 0.000 0.202 108 D C 1.880 178.038 176.300 -0.238 0.000 0.972 108 D CA 0.729 54.608 54.000 -0.202 0.000 0.837 108 D CB -0.197 40.520 40.800 -0.138 0.000 0.989 108 D HN 0.100 nan 8.370 nan 0.000 0.469 109 E N 0.739 120.770 120.200 -0.282 0.000 2.106 109 E HA -0.095 4.268 4.350 0.021 0.000 0.192 109 E C 2.304 178.743 176.600 -0.267 0.000 0.984 109 E CA 0.087 56.343 56.400 -0.239 0.000 0.806 109 E CB -0.174 29.400 29.700 -0.210 0.000 0.750 109 E HN 0.329 nan 8.360 nan 0.000 0.458 110 I N 1.256 121.584 120.570 -0.402 0.000 2.700 110 I HA -0.237 3.945 4.170 0.021 0.000 0.261 110 I C 1.993 177.919 176.117 -0.317 0.000 1.219 110 I CA 0.694 61.773 61.300 -0.369 0.000 1.463 110 I CB 0.046 37.586 38.000 -0.768 0.000 1.092 110 I HN -0.005 nan 8.210 nan 0.000 0.452 111 R N 0.644 120.965 120.500 -0.297 0.000 2.249 111 R HA -0.139 4.213 4.340 0.021 0.000 0.230 111 R C 2.194 178.498 176.300 0.007 0.000 1.121 111 R CA 1.070 57.176 56.100 0.011 0.000 0.997 111 R CB -0.435 29.898 30.300 0.055 0.000 0.867 111 R HN 0.407 nan 8.270 nan 0.000 0.465 112 A N 0.491 123.224 122.820 -0.144 0.000 2.070 112 A HA -0.118 4.215 4.320 0.021 0.000 0.220 112 A C 1.392 178.796 177.584 -0.300 0.000 1.159 112 A CA 1.019 52.899 52.037 -0.261 0.000 0.656 112 A CB -0.393 18.351 19.000 -0.428 0.000 0.800 112 A HN 0.226 nan 8.150 nan 0.000 0.453 113 F N -0.313 119.634 119.950 -0.005 0.000 2.797 113 F HA 0.279 4.793 4.527 -0.020 0.000 0.302 113 F C 0.638 176.497 175.800 0.098 0.000 1.130 113 F CA -0.172 57.852 58.000 0.039 0.000 1.387 113 F CB -0.285 38.734 39.000 0.031 0.000 1.107 113 F HN -0.008 nan 8.300 nan 0.000 0.577 114 L N 1.895 123.266 121.223 0.247 0.000 2.456 114 L HA 0.161 4.514 4.340 0.021 0.000 0.272 114 L C -1.793 175.160 176.870 0.139 0.000 1.189 114 L CA -1.956 53.009 54.840 0.209 0.000 0.846 114 L CB -0.186 41.988 42.059 0.192 0.000 1.111 114 L HN -0.184 nan 8.230 nan 0.000 0.475 115 P HA 0.184 nan 4.420 nan 0.000 0.262 115 P C -0.439 176.902 177.300 0.070 0.000 1.182 115 P CA 0.305 63.460 63.100 0.092 0.000 0.761 115 P CB 0.477 32.227 31.700 0.083 0.000 0.795 116 R N 1.796 122.328 120.500 0.054 0.000 2.817 116 R HA 0.701 5.054 4.340 0.021 0.000 0.268 116 R C -0.182 176.136 176.300 0.031 0.000 1.027 116 R CA -0.117 56.006 56.100 0.039 0.000 0.928 116 R CB 0.140 30.458 30.300 0.029 0.000 1.228 116 R HN 0.656 nan 8.270 nan 0.000 0.469 117 D N 0.000 120.415 120.400 0.025 0.000 6.856 117 D HA 0.000 4.653 4.640 0.021 0.000 0.175 117 D CA 0.000 54.013 54.000 0.021 0.000 0.868 117 D CB 0.000 40.810 40.800 0.017 0.000 0.688 117 D HN 0.000 nan 8.370 nan 0.000 0.683