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 3a6q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNTGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TL 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 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 L N 4.080 125.239 121.223 -0.108 0.000 2.264 2 L HA 0.555 4.902 4.340 0.012 0.000 0.289 2 L C -2.096 174.805 176.870 0.052 0.000 1.044 2 L CA -1.705 52.981 54.840 -0.255 0.000 0.807 2 L CB 0.777 42.520 42.059 -0.526 0.000 1.192 2 L HN 0.150 nan 8.230 nan 0.000 0.425 3 P HA 0.172 nan 4.420 nan 0.000 0.281 3 P C 0.711 178.213 177.300 0.336 0.000 1.264 3 P CA -0.516 62.691 63.100 0.178 0.000 0.824 3 P CB 1.270 33.078 31.700 0.181 0.000 1.092 4 G N 0.633 109.619 108.800 0.309 0.000 2.469 4 G HA2 -0.263 3.704 3.960 0.012 0.000 0.220 4 G HA3 -0.263 3.704 3.960 0.012 0.000 0.220 4 G C 1.242 176.325 174.900 0.305 0.000 1.136 4 G CA 1.376 46.675 45.100 0.331 0.000 0.759 4 G HN 0.543 nan 8.290 nan 0.000 0.562 5 T N 0.631 115.345 114.554 0.267 0.000 2.833 5 T HA -0.122 4.235 4.350 0.012 0.000 0.269 5 T C 1.893 176.719 174.700 0.209 0.000 1.054 5 T CA 1.083 63.353 62.100 0.283 0.000 1.135 5 T CB -0.259 68.854 68.868 0.409 0.000 0.869 5 T HN 0.332 nan 8.240 nan 0.000 0.466 6 F N 1.419 121.212 119.950 -0.261 0.000 2.134 6 F HA -0.057 4.418 4.527 -0.087 0.000 0.299 6 F C 1.593 177.122 175.800 -0.453 0.000 1.097 6 F CA 1.102 58.656 58.000 -0.743 0.000 1.264 6 F CB -0.542 37.706 39.000 -1.254 0.000 1.001 6 F HN 0.093 nan 8.300 nan 0.000 0.479 7 F N 0.953 120.851 119.950 -0.086 0.000 2.234 7 F HA -0.125 4.461 4.527 0.098 0.000 0.299 7 F C 2.401 178.122 175.800 -0.132 0.000 1.087 7 F CA 1.219 59.142 58.000 -0.130 0.000 1.340 7 F CB -0.707 38.307 39.000 0.024 0.000 1.031 7 F HN -0.017 nan 8.300 nan 0.000 0.500 8 E N 0.233 120.480 120.200 0.078 0.000 2.072 8 E HA -0.139 4.219 4.350 0.012 0.000 0.191 8 E C 2.628 179.212 176.600 -0.026 0.000 0.985 8 E CA 1.058 57.485 56.400 0.045 0.000 0.801 8 E CB -0.834 28.915 29.700 0.082 0.000 0.750 8 E HN 0.226 nan 8.360 nan 0.000 0.452 9 V N 1.774 121.637 119.914 -0.086 0.000 2.332 9 V HA -0.241 3.886 4.120 0.012 0.000 0.248 9 V C 2.425 178.411 176.094 -0.180 0.000 1.055 9 V CA 1.396 63.627 62.300 -0.115 0.000 1.038 9 V CB -0.508 31.249 31.823 -0.110 0.000 0.651 9 V HN 0.243 nan 8.190 nan 0.000 0.450 10 L N -0.595 120.443 121.223 -0.309 0.000 2.465 10 L HA -0.087 4.261 4.340 0.012 0.000 0.224 10 L C 2.168 178.993 176.870 -0.074 0.000 1.145 10 L CA 1.043 55.745 54.840 -0.230 0.000 0.834 10 L CB -0.545 41.325 42.059 -0.314 0.000 0.944 10 L HN 0.345 nan 8.230 nan 0.000 0.451 11 K N -0.316 120.059 120.400 -0.041 0.000 2.459 11 K HA 0.063 4.390 4.320 0.012 0.000 0.193 11 K C 0.248 176.845 176.600 -0.005 0.000 1.030 11 K CA 0.171 56.456 56.287 -0.003 0.000 1.026 11 K CB 0.105 32.613 32.500 0.013 0.000 0.809 11 K HN 0.327 nan 8.250 nan 0.000 0.504 12 N N 0.805 119.495 118.700 -0.017 0.000 2.328 12 N HA 0.138 4.885 4.740 0.012 0.000 0.299 12 N C -0.523 174.985 175.510 -0.003 0.000 1.179 12 N CA -0.312 52.733 53.050 -0.008 0.000 0.793 12 N CB 1.948 40.433 38.487 -0.004 0.000 1.366 12 N HN -0.027 nan 8.380 nan 0.000 0.493 13 T N -1.755 112.800 114.554 0.001 0.000 2.904 13 T HA 0.715 5.072 4.350 0.012 0.000 0.290 13 T C 0.570 175.302 174.700 0.055 0.000 1.018 13 T CA -0.467 61.640 62.100 0.013 0.000 1.075 13 T CB 1.305 70.159 68.868 -0.023 0.000 0.986 13 T HN 0.655 nan 8.240 nan 0.000 0.523 14 G N -0.041 108.836 108.800 0.129 0.000 2.322 14 G HA2 0.452 4.419 3.960 0.012 0.000 0.295 14 G HA3 0.452 4.419 3.960 0.012 0.000 0.295 14 G C -1.695 173.336 174.900 0.218 0.000 1.369 14 G CA -0.746 44.445 45.100 0.151 0.000 0.821 14 G HN 0.873 nan 8.290 nan 0.000 0.536 15 V N 0.395 120.355 119.914 0.075 0.000 2.394 15 V HA 0.555 4.682 4.120 0.012 0.000 0.282 15 V C 0.328 176.363 176.094 -0.098 0.000 1.031 15 V CA -0.621 61.615 62.300 -0.106 0.000 0.881 15 V CB 1.210 32.925 31.823 -0.181 0.000 0.982 15 V HN 0.632 nan 8.190 nan 0.000 0.451 16 V N 4.160 123.992 119.914 -0.137 0.000 2.539 16 V HA 0.798 4.925 4.120 0.012 0.000 0.292 16 V C 0.455 176.480 176.094 -0.115 0.000 1.045 16 V CA -0.304 61.946 62.300 -0.083 0.000 0.945 16 V CB 1.669 33.458 31.823 -0.056 0.000 0.993 16 V HN 1.001 nan 8.190 nan 0.000 0.464 17 A N 5.638 128.414 122.820 -0.073 0.000 2.365 17 A HA 0.912 5.239 4.320 0.012 0.000 0.318 17 A C -0.918 176.633 177.584 -0.055 0.000 1.091 17 A CA -0.547 51.439 52.037 -0.084 0.000 0.763 17 A CB 1.002 19.957 19.000 -0.075 0.000 1.248 17 A HN 0.739 nan 8.150 nan 0.000 0.442 18 I N 1.851 122.382 120.570 -0.066 0.000 2.468 18 I HA 0.509 4.687 4.170 0.012 0.000 0.284 18 I C 0.269 176.360 176.117 -0.042 0.000 1.038 18 I CA -0.345 60.932 61.300 -0.038 0.000 1.083 18 I CB 1.924 39.908 38.000 -0.027 0.000 1.223 18 I HN 0.716 nan 8.210 nan 0.000 0.443 19 A N 4.548 127.356 122.820 -0.020 0.000 2.305 19 A HA 0.878 5.205 4.320 0.012 0.000 0.322 19 A C 0.031 177.630 177.584 0.026 0.000 1.187 19 A CA -0.353 51.678 52.037 -0.010 0.000 0.825 19 A CB 0.899 19.895 19.000 -0.008 0.000 1.164 19 A HN 0.700 nan 8.150 nan 0.000 0.498 20 T N -0.355 114.231 114.554 0.054 0.000 2.907 20 T HA 0.633 4.990 4.350 0.012 0.000 0.290 20 T C -0.553 174.193 174.700 0.077 0.000 1.066 20 T CA -0.758 61.389 62.100 0.078 0.000 1.012 20 T CB 1.474 70.411 68.868 0.116 0.000 1.184 20 T HN 0.572 nan 8.240 nan 0.000 0.522 21 Q N 0.133 119.970 119.800 0.063 0.000 2.278 21 Q HA 0.650 4.997 4.340 0.012 0.000 0.257 21 Q C -0.047 175.981 176.000 0.046 0.000 0.928 21 Q CA -0.139 55.693 55.803 0.050 0.000 0.932 21 Q CB 0.886 29.645 28.738 0.035 0.000 1.221 21 Q HN 1.081 nan 8.270 nan 0.000 0.434 22 G N 1.947 110.772 108.800 0.040 0.000 2.820 22 G HA2 0.199 4.167 3.960 0.012 0.000 0.291 22 G HA3 0.199 4.167 3.960 0.012 0.000 0.291 22 G C 0.022 174.927 174.900 0.008 0.000 1.323 22 G CA -0.372 44.738 45.100 0.016 0.000 1.055 22 G HN 0.808 nan 8.290 nan 0.000 0.520 23 E N -1.243 118.954 120.200 -0.005 0.000 2.118 23 E HA -0.182 4.175 4.350 0.012 0.000 0.195 23 E C 0.880 177.479 176.600 -0.002 0.000 0.992 23 E CA 1.697 58.094 56.400 -0.005 0.000 0.804 23 E CB 0.151 29.845 29.700 -0.011 0.000 0.741 23 E HN 0.398 nan 8.360 nan 0.000 0.458 24 D N -0.894 119.504 120.400 -0.003 0.000 2.469 24 D HA 0.234 4.881 4.640 0.012 0.000 0.215 24 D C -0.213 176.092 176.300 0.008 0.000 1.154 24 D CA 0.663 54.663 54.000 -0.000 0.000 0.832 24 D CB 0.963 41.760 40.800 -0.005 0.000 1.008 24 D HN 0.295 nan 8.370 nan 0.000 0.506 25 G N -0.177 108.632 108.800 0.015 0.000 2.359 25 G HA2 0.177 4.144 3.960 0.012 0.000 0.293 25 G HA3 0.177 4.144 3.960 0.012 0.000 0.293 25 G C -2.956 171.969 174.900 0.042 0.000 1.300 25 G CA -0.994 44.121 45.100 0.025 0.000 0.888 25 G HN -0.072 nan 8.290 nan 0.000 0.541 26 P HA 0.461 nan 4.420 nan 0.000 0.274 26 P C -0.787 176.593 177.300 0.134 0.000 1.246 26 P CA -0.004 63.138 63.100 0.070 0.000 0.795 26 P CB 0.793 32.518 31.700 0.043 0.000 1.006 27 H N 0.237 119.312 119.070 0.008 0.000 2.797 27 H HA 0.777 5.344 4.556 0.017 0.000 0.372 27 H C -1.679 173.652 175.328 0.006 0.000 1.168 27 H CA -0.848 55.204 56.048 0.008 0.000 1.163 27 H CB 1.019 30.789 29.762 0.013 0.000 1.778 27 H HN 0.196 nan 8.280 nan 0.000 0.551 28 L N 4.609 125.472 121.223 -0.599 0.000 2.505 28 L HA 0.584 4.931 4.340 0.012 0.000 0.266 28 L C -1.431 175.148 176.870 -0.485 0.000 0.954 28 L CA -0.601 54.012 54.840 -0.378 0.000 0.852 28 L CB 1.291 43.232 42.059 -0.197 0.000 1.282 28 L HN 0.568 nan 8.230 nan 0.000 0.403 29 V N 1.646 121.380 119.914 -0.299 0.000 3.158 29 V HA 0.773 4.901 4.120 0.012 0.000 0.311 29 V C -0.783 175.211 176.094 -0.167 0.000 1.181 29 V CA -0.778 61.393 62.300 -0.215 0.000 1.054 29 V CB 2.332 34.079 31.823 -0.126 0.000 1.085 29 V HN 0.855 nan 8.190 nan 0.000 0.446 30 N N -0.545 118.048 118.700 -0.179 0.000 2.321 30 N HA 0.806 5.553 4.740 0.012 0.000 0.290 30 N C -0.793 174.567 175.510 -0.249 0.000 1.212 30 N CA -0.451 52.456 53.050 -0.238 0.000 0.767 30 N CB 2.368 40.649 38.487 -0.343 0.000 1.494 30 N HN 1.053 nan 8.380 nan 0.000 0.479 31 T N -1.131 113.248 114.554 -0.291 0.000 2.654 31 T HA 0.553 4.910 4.350 0.012 0.000 0.289 31 T C -1.786 172.620 174.700 -0.491 0.000 1.062 31 T CA -0.553 61.350 62.100 -0.327 0.000 1.041 31 T CB 0.401 69.239 68.868 -0.051 0.000 1.417 31 T HN 0.373 nan 8.240 nan 0.000 0.510 32 W N 1.536 122.649 121.300 -0.311 0.000 2.570 32 W HA 0.446 5.099 4.660 -0.012 0.000 0.337 32 W C 1.281 177.697 176.519 -0.172 0.000 1.067 32 W CA -0.748 56.394 57.345 -0.338 0.000 1.229 32 W CB 0.841 29.899 29.460 -0.671 0.000 1.355 32 W HN 0.648 nan 8.180 nan 0.000 0.555 33 N N 0.417 119.212 118.700 0.159 0.000 2.094 33 N HA -0.226 4.521 4.740 0.012 0.000 0.191 33 N C 1.872 177.445 175.510 0.105 0.000 1.023 33 N CA 2.111 55.205 53.050 0.072 0.000 0.857 33 N CB -0.600 37.906 38.487 0.032 0.000 1.013 33 N HN 0.423 nan 8.380 nan 0.000 0.426 34 S N -0.956 114.834 115.700 0.150 0.000 2.515 34 S HA -0.038 4.439 4.470 0.012 0.000 0.231 34 S C 1.372 176.227 174.600 0.426 0.000 0.987 34 S CA 0.394 58.721 58.200 0.212 0.000 0.936 34 S CB -0.366 62.934 63.200 0.165 0.000 0.766 34 S HN 0.251 nan 8.310 nan 0.000 0.528 35 Y N 1.542 121.959 120.300 0.195 0.000 2.517 35 Y HA 0.448 5.000 4.550 0.002 0.000 0.281 35 Y C 1.017 176.970 175.900 0.089 0.000 1.125 35 Y CA -1.453 56.738 58.100 0.153 0.000 1.283 35 Y CB -0.523 37.959 38.460 0.037 0.000 1.042 35 Y HN 0.250 nan 8.280 nan 0.000 0.547 36 L N 1.591 122.950 121.223 0.227 0.000 2.416 36 L HA 0.116 4.463 4.340 0.012 0.000 0.272 36 L C 0.225 177.174 176.870 0.131 0.000 1.161 36 L CA -0.108 54.813 54.840 0.135 0.000 0.845 36 L CB 0.471 42.584 42.059 0.089 0.000 1.119 36 L HN -0.159 nan 8.230 nan 0.000 0.464 37 K N 2.901 123.365 120.400 0.106 0.000 2.394 37 K HA 0.421 4.749 4.320 0.012 0.000 0.260 37 K C -1.210 175.452 176.600 0.103 0.000 0.967 37 K CA -0.449 55.899 56.287 0.101 0.000 0.855 37 K CB 1.463 34.007 32.500 0.073 0.000 1.101 37 K HN 0.255 nan 8.250 nan 0.000 0.433 38 V N 6.263 126.267 119.914 0.151 0.000 2.407 38 V HA 0.440 4.568 4.120 0.012 0.000 0.278 38 V C 0.004 176.183 176.094 0.141 0.000 1.037 38 V CA -0.741 61.668 62.300 0.182 0.000 0.900 38 V CB 0.841 32.876 31.823 0.352 0.000 0.983 38 V HN 0.645 nan 8.190 nan 0.000 0.459 39 L N 2.653 123.933 121.223 0.095 0.000 2.334 39 L HA 0.595 4.942 4.340 0.012 0.000 0.270 39 L C -0.023 176.881 176.870 0.058 0.000 1.018 39 L CA -1.122 53.754 54.840 0.060 0.000 0.811 39 L CB 1.315 43.395 42.059 0.034 0.000 1.271 39 L HN 0.481 nan 8.230 nan 0.000 0.443 40 D N 1.136 121.557 120.400 0.036 0.000 2.443 40 D HA 0.168 4.815 4.640 0.012 0.000 0.234 40 D C 1.021 177.333 176.300 0.019 0.000 1.172 40 D CA 1.530 55.544 54.000 0.023 0.000 0.878 40 D CB 0.650 41.456 40.800 0.010 0.000 1.204 40 D HN 0.844 nan 8.370 nan 0.000 0.453 41 G N 1.929 110.737 108.800 0.014 0.000 2.160 41 G HA2 -0.340 3.627 3.960 0.012 0.000 0.244 41 G HA3 -0.340 3.627 3.960 0.012 0.000 0.244 41 G C 0.246 175.147 174.900 0.001 0.000 1.022 41 G CA 0.137 45.240 45.100 0.006 0.000 0.741 41 G HN 0.620 nan 8.290 nan 0.000 0.508 42 N N -1.641 117.061 118.700 0.004 0.000 2.754 42 N HA -0.161 4.586 4.740 0.012 0.000 0.248 42 N C 0.318 175.808 175.510 -0.033 0.000 1.093 42 N CA 1.781 54.817 53.050 -0.023 0.000 0.699 42 N CB -0.906 37.559 38.487 -0.037 0.000 1.016 42 N HN 0.894 nan 8.380 nan 0.000 0.552 43 R N 0.279 120.774 120.500 -0.008 0.000 2.460 43 R HA 0.650 4.998 4.340 0.012 0.000 0.303 43 R C 0.224 176.524 176.300 0.001 0.000 0.968 43 R CA -0.513 55.581 56.100 -0.011 0.000 0.889 43 R CB 1.483 31.783 30.300 -0.000 0.000 1.123 43 R HN 0.112 nan 8.270 nan 0.000 0.455 44 I N 3.009 123.571 120.570 -0.014 0.000 2.406 44 I HA 0.322 4.499 4.170 0.012 0.000 0.290 44 I C -0.543 175.570 176.117 -0.007 0.000 0.999 44 I CA -1.032 60.275 61.300 0.011 0.000 1.124 44 I CB 1.997 40.004 38.000 0.011 0.000 1.289 44 I HN 0.204 nan 8.210 nan 0.000 0.441 45 V N 6.999 126.916 119.914 0.005 0.000 2.459 45 V HA 0.472 4.599 4.120 0.012 0.000 0.295 45 V C -0.107 175.971 176.094 -0.026 0.000 1.029 45 V CA -0.711 61.572 62.300 -0.028 0.000 0.874 45 V CB 2.061 33.870 31.823 -0.025 0.000 0.985 45 V HN 0.395 nan 8.190 nan 0.000 0.438 46 V N 6.457 126.330 119.914 -0.068 0.000 2.495 46 V HA 0.454 4.581 4.120 0.012 0.000 0.298 46 V C -2.320 173.708 176.094 -0.110 0.000 1.031 46 V CA -2.007 60.257 62.300 -0.060 0.000 0.871 46 V CB 2.304 34.096 31.823 -0.051 0.000 0.988 46 V HN 0.748 nan 8.190 nan 0.000 0.432 47 P HA 0.184 nan 4.420 nan 0.000 0.276 47 P C -0.771 176.520 177.300 -0.013 0.000 1.235 47 P CA 0.033 62.955 63.100 -0.298 0.000 0.772 47 P CB 1.288 32.440 31.700 -0.913 0.000 0.871 48 V N 3.947 123.896 119.914 0.058 0.000 2.347 48 V HA 0.391 4.519 4.120 0.012 0.000 0.280 48 V C 1.402 177.700 176.094 0.340 0.000 1.021 48 V CA 0.289 62.720 62.300 0.219 0.000 0.847 48 V CB 0.986 32.937 31.823 0.214 0.000 0.990 48 V HN 0.792 nan 8.190 nan 0.000 0.444 49 G N 3.119 112.208 108.800 0.481 0.000 2.570 49 G HA2 0.291 4.259 3.960 0.012 0.000 0.209 49 G HA3 0.291 4.259 3.960 0.012 0.000 0.209 49 G C 0.974 175.982 174.900 0.180 0.000 1.168 49 G CA 0.854 46.214 45.100 0.433 0.000 0.831 49 G HN 0.819 nan 8.290 nan 0.000 0.564 50 G N -0.368 108.487 108.800 0.092 0.000 2.992 50 G HA2 0.331 4.298 3.960 0.012 0.000 0.201 50 G HA3 0.331 4.298 3.960 0.012 0.000 0.201 50 G C 0.753 175.526 174.900 -0.212 0.000 2.057 50 G CA 0.178 45.266 45.100 -0.021 0.000 0.800 50 G HN 0.307 nan 8.290 nan 0.000 0.700 51 M N 1.150 120.734 119.600 -0.027 0.000 2.253 51 M HA -0.193 4.295 4.480 0.012 0.000 0.199 51 M C 0.930 177.175 176.300 -0.092 0.000 0.342 51 M CA 0.245 55.573 55.300 0.048 0.000 0.417 51 M CB -1.400 31.333 32.600 0.221 0.000 1.338 51 M HN 0.543 nan 8.290 nan 0.000 0.920 52 H N -0.046 119.052 119.070 0.046 0.000 2.372 52 H HA -0.020 4.546 4.556 0.016 0.000 0.301 52 H C 2.083 177.371 175.328 -0.066 0.000 1.065 52 H CA 1.875 57.902 56.048 -0.036 0.000 1.364 52 H CB 0.020 29.770 29.762 -0.020 0.000 1.406 52 H HN 0.594 nan 8.280 nan 0.000 0.521 53 K N 0.622 121.068 120.400 0.076 0.000 2.057 53 K HA -0.103 4.224 4.320 0.012 0.000 0.206 53 K C 2.068 178.674 176.600 0.011 0.000 1.050 53 K CA 1.540 57.805 56.287 -0.037 0.000 0.935 53 K CB 0.120 32.480 32.500 -0.234 0.000 0.715 53 K HN 0.051 nan 8.250 nan 0.000 0.439 54 T N 0.999 115.635 114.554 0.136 0.000 2.684 54 T HA -0.198 4.159 4.350 0.012 0.000 0.267 54 T C 1.621 176.349 174.700 0.046 0.000 1.036 54 T CA 1.779 63.990 62.100 0.186 0.000 1.148 54 T CB -0.201 68.828 68.868 0.268 0.000 0.863 54 T HN 0.446 nan 8.240 nan 0.000 0.436 55 E N 0.700 120.765 120.200 -0.225 0.000 2.077 55 E HA -0.115 4.242 4.350 0.012 0.000 0.193 55 E C 2.396 178.798 176.600 -0.330 0.000 0.989 55 E CA 0.980 56.928 56.400 -0.754 0.000 0.800 55 E CB -0.209 28.811 29.700 -1.132 0.000 0.746 55 E HN 0.477 nan 8.360 nan 0.000 0.452 56 A N 1.192 123.907 122.820 -0.174 0.000 1.902 56 A HA -0.218 4.109 4.320 0.012 0.000 0.217 56 A C 1.918 179.471 177.584 -0.051 0.000 1.181 56 A CA 1.664 53.643 52.037 -0.096 0.000 0.623 56 A CB -0.630 18.330 19.000 -0.066 0.000 0.818 56 A HN 0.264 nan 8.150 nan 0.000 0.443 57 N N 0.167 118.854 118.700 -0.021 0.000 2.084 57 N HA -0.120 4.627 4.740 0.012 0.000 0.190 57 N C 1.622 177.154 175.510 0.038 0.000 1.030 57 N CA 1.593 54.654 53.050 0.019 0.000 0.849 57 N CB -0.682 37.838 38.487 0.055 0.000 1.012 57 N HN 0.237 nan 8.380 nan 0.000 0.423 58 V N 1.393 121.346 119.914 0.064 0.000 2.490 58 V HA -0.144 3.983 4.120 0.012 0.000 0.250 58 V C 2.265 178.402 176.094 0.071 0.000 1.061 58 V CA 1.579 63.947 62.300 0.112 0.000 1.064 58 V CB -0.917 31.069 31.823 0.272 0.000 0.670 58 V HN 0.305 nan 8.190 nan 0.000 0.461 59 A N -0.051 122.779 122.820 0.016 0.000 2.019 59 A HA -0.194 4.133 4.320 0.012 0.000 0.219 59 A C 2.334 179.926 177.584 0.013 0.000 1.164 59 A CA 1.719 53.761 52.037 0.007 0.000 0.644 59 A CB -0.335 18.646 19.000 -0.033 0.000 0.805 59 A HN 0.566 nan 8.150 nan 0.000 0.449 60 R N -1.607 118.901 120.500 0.012 0.000 2.254 60 R HA 0.133 4.480 4.340 0.012 0.000 0.193 60 R C -0.565 175.747 176.300 0.020 0.000 0.929 60 R CA 0.662 56.769 56.100 0.012 0.000 1.038 60 R CB 0.508 30.811 30.300 0.004 0.000 1.009 60 R HN 0.361 nan 8.270 nan 0.000 0.512 61 D N 0.385 120.803 120.400 0.031 0.000 2.452 61 D HA -0.025 4.622 4.640 0.012 0.000 0.226 61 D C 0.092 176.421 176.300 0.048 0.000 1.366 61 D CA -0.241 53.779 54.000 0.034 0.000 0.986 61 D CB 1.000 41.818 40.800 0.030 0.000 1.420 61 D HN 0.197 nan 8.370 nan 0.000 0.583 62 E N 2.164 122.392 120.200 0.047 0.000 2.418 62 E HA -0.028 4.329 4.350 0.012 0.000 0.197 62 E C -0.025 176.605 176.600 0.050 0.000 1.026 62 E CA 0.208 56.643 56.400 0.058 0.000 0.862 62 E CB 0.220 29.950 29.700 0.049 0.000 0.799 62 E HN 0.210 nan 8.360 nan 0.000 0.518 63 R N 1.593 122.116 120.500 0.039 0.000 2.347 63 R HA 0.250 4.597 4.340 0.012 0.000 0.304 63 R C -0.150 176.171 176.300 0.034 0.000 1.072 63 R CA -0.164 55.954 56.100 0.030 0.000 0.980 63 R CB 1.426 31.739 30.300 0.023 0.000 0.986 63 R HN 0.118 nan 8.270 nan 0.000 0.448 64 V N 0.733 120.664 119.914 0.028 0.000 3.074 64 V HA 0.689 4.816 4.120 0.012 0.000 0.314 64 V C -1.066 175.037 176.094 0.015 0.000 1.117 64 V CA -1.240 61.076 62.300 0.028 0.000 1.014 64 V CB 1.967 33.810 31.823 0.033 0.000 1.057 64 V HN 0.390 nan 8.190 nan 0.000 0.438 65 L N 3.122 124.354 121.223 0.014 0.000 2.362 65 L HA 0.788 5.135 4.340 0.012 0.000 0.271 65 L C -0.329 176.546 176.870 0.008 0.000 1.002 65 L CA -0.404 54.442 54.840 0.011 0.000 0.818 65 L CB 1.796 43.862 42.059 0.011 0.000 1.298 65 L HN 0.974 nan 8.230 nan 0.000 0.420 66 M N 2.266 121.875 119.600 0.015 0.000 2.386 66 M HA 0.737 5.224 4.480 0.012 0.000 0.293 66 M C -1.227 175.102 176.300 0.048 0.000 1.120 66 M CA -0.179 55.133 55.300 0.021 0.000 0.909 66 M CB 2.257 34.870 32.600 0.022 0.000 1.661 66 M HN 0.763 nan 8.290 nan 0.000 0.452 67 T N 3.175 117.753 114.554 0.041 0.000 2.907 67 T HA 0.871 5.229 4.350 0.012 0.000 0.292 67 T C -0.689 174.051 174.700 0.066 0.000 1.043 67 T CA -0.789 61.351 62.100 0.067 0.000 1.003 67 T CB 1.866 70.756 68.868 0.036 0.000 1.084 67 T HN 0.981 nan 8.240 nan 0.000 0.483 68 L N -1.680 119.606 121.223 0.106 0.000 2.869 68 L HA 0.950 5.298 4.340 0.012 0.000 0.265 68 L C -0.558 176.380 176.870 0.113 0.000 1.011 68 L CA -0.939 53.949 54.840 0.079 0.000 0.913 68 L CB 1.338 43.431 42.059 0.057 0.000 1.490 68 L HN 1.192 nan 8.230 nan 0.000 0.410 69 G N -0.314 108.528 108.800 0.069 0.000 2.489 69 G HA2 0.602 4.569 3.960 0.012 0.000 0.305 69 G HA3 0.602 4.569 3.960 0.012 0.000 0.305 69 G C -1.913 173.012 174.900 0.041 0.000 1.311 69 G CA 0.005 45.150 45.100 0.074 0.000 0.813 69 G HN 0.989 nan 8.290 nan 0.000 0.480 70 S N -1.377 114.345 115.700 0.037 0.000 2.563 70 S HA 0.414 4.891 4.470 0.012 0.000 0.279 70 S C 0.734 175.346 174.600 0.020 0.000 1.155 70 S CA -0.484 57.730 58.200 0.025 0.000 0.928 70 S CB 1.609 64.821 63.200 0.021 0.000 1.107 70 S HN 0.593 nan 8.310 nan 0.000 0.462 71 R N 2.593 123.102 120.500 0.015 0.000 2.193 71 R HA 0.024 4.371 4.340 0.012 0.000 0.229 71 R C 0.909 177.216 176.300 0.012 0.000 1.110 71 R CA 1.057 57.163 56.100 0.010 0.000 0.988 71 R CB -0.202 30.103 30.300 0.008 0.000 0.871 71 R HN 0.611 nan 8.270 nan 0.000 0.458 72 K N 0.319 120.728 120.400 0.014 0.000 2.404 72 K HA 0.152 4.479 4.320 0.012 0.000 0.194 72 K C -0.087 176.526 176.600 0.021 0.000 1.023 72 K CA 0.073 56.368 56.287 0.014 0.000 1.094 72 K CB 0.858 33.365 32.500 0.011 0.000 0.841 72 K HN -0.126 nan 8.250 nan 0.000 0.523 73 V N 1.515 121.446 119.914 0.027 0.000 2.495 73 V HA 0.363 4.491 4.120 0.012 0.000 0.298 73 V C -0.121 175.994 176.094 0.035 0.000 1.031 73 V CA -1.279 61.045 62.300 0.041 0.000 0.871 73 V CB 1.476 33.337 31.823 0.062 0.000 0.988 73 V HN 0.147 nan 8.190 nan 0.000 0.432 74 A N 3.637 126.478 122.820 0.035 0.000 2.450 74 A HA 0.652 4.979 4.320 0.012 0.000 0.255 74 A C 0.808 178.404 177.584 0.019 0.000 1.096 74 A CA 0.555 52.606 52.037 0.024 0.000 0.778 74 A CB 0.163 19.177 19.000 0.024 0.000 1.031 74 A HN 1.101 nan 8.150 nan 0.000 0.494 75 G N 0.793 109.593 108.800 -0.001 0.000 2.531 75 G HA2 0.385 4.352 3.960 0.012 0.000 0.281 75 G HA3 0.385 4.352 3.960 0.012 0.000 0.281 75 G C 0.765 175.655 174.900 -0.016 0.000 1.382 75 G CA -0.570 44.516 45.100 -0.023 0.000 1.045 75 G HN 0.746 nan 8.290 nan 0.000 0.533 76 R N -0.639 119.843 120.500 -0.029 0.000 2.148 76 R HA 0.021 4.368 4.340 0.012 0.000 0.223 76 R C 0.892 177.185 176.300 -0.012 0.000 1.088 76 R CA 0.943 57.033 56.100 -0.018 0.000 0.985 76 R CB 0.105 30.390 30.300 -0.025 0.000 0.880 76 R HN 0.370 nan 8.270 nan 0.000 0.451 77 N N -0.647 118.045 118.700 -0.015 0.000 2.170 77 N HA 0.161 4.909 4.740 0.012 0.000 0.222 77 N C 0.075 175.580 175.510 -0.007 0.000 1.218 77 N CA 0.419 53.463 53.050 -0.010 0.000 0.889 77 N CB 2.140 40.619 38.487 -0.013 0.000 1.083 77 N HN 0.211 nan 8.380 nan 0.000 0.520 78 G N 0.891 109.687 108.800 -0.007 0.000 2.343 78 G HA2 0.115 4.082 3.960 0.012 0.000 0.289 78 G HA3 0.115 4.082 3.960 0.012 0.000 0.289 78 G C -3.267 171.632 174.900 -0.003 0.000 1.295 78 G CA -0.803 44.295 45.100 -0.003 0.000 0.869 78 G HN -0.215 nan 8.290 nan 0.000 0.522 79 P HA 0.483 nan 4.420 nan 0.000 0.268 79 P C 0.407 177.706 177.300 -0.001 0.000 1.205 79 P CA 1.825 64.927 63.100 0.002 0.000 0.771 79 P CB 1.059 32.761 31.700 0.003 0.000 0.858 80 G N 0.010 108.811 108.800 0.002 0.000 3.067 80 G HA2 0.207 4.175 3.960 0.012 0.000 0.686 80 G HA3 0.207 4.175 3.960 0.012 0.000 0.686 80 G C -0.775 174.117 174.900 -0.013 0.000 1.119 80 G CA -0.337 44.762 45.100 -0.002 0.000 0.790 80 G HN 0.733 nan 8.290 nan 0.000 0.605 81 T N 0.052 114.599 114.554 -0.012 0.000 2.739 81 T HA 1.023 5.381 4.350 0.012 0.000 0.303 81 T C 0.334 175.010 174.700 -0.040 0.000 1.389 81 T CA 0.763 62.833 62.100 -0.051 0.000 1.001 81 T CB 1.508 70.343 68.868 -0.055 0.000 1.436 81 T HN 2.502 nan 8.240 nan 0.000 0.500 82 G N 0.331 109.046 108.800 -0.142 0.000 2.550 82 G HA2 0.643 4.610 3.960 0.012 0.000 0.293 82 G HA3 0.643 4.610 3.960 0.012 0.000 0.293 82 G C -2.348 172.354 174.900 -0.331 0.000 1.402 82 G CA -0.580 44.487 45.100 -0.054 0.000 0.784 82 G HN 0.563 nan 8.290 nan 0.000 0.482 83 F N -0.779 119.199 119.950 0.046 0.000 2.578 83 F HA 0.644 5.191 4.527 0.034 0.000 0.311 83 F C -0.395 175.427 175.800 0.036 0.000 1.094 83 F CA -0.776 57.260 58.000 0.059 0.000 0.923 83 F CB 2.563 41.644 39.000 0.134 0.000 1.230 83 F HN 0.416 nan 8.300 nan 0.000 0.450 84 L N 5.038 126.363 121.223 0.171 0.000 2.280 84 L HA 0.614 4.961 4.340 0.012 0.000 0.287 84 L C -1.236 175.703 176.870 0.116 0.000 1.023 84 L CA -0.314 54.593 54.840 0.111 0.000 0.819 84 L CB 0.325 42.413 42.059 0.048 0.000 1.212 84 L HN 0.307 nan 8.230 nan 0.000 0.420 85 I N 5.435 126.053 120.570 0.079 0.000 2.377 85 I HA 0.463 4.640 4.170 0.012 0.000 0.293 85 I C 0.144 176.262 176.117 0.003 0.000 0.987 85 I CA -0.399 60.910 61.300 0.015 0.000 1.185 85 I CB 1.421 39.407 38.000 -0.024 0.000 1.341 85 I HN 0.634 nan 8.210 nan 0.000 0.455 86 R N 3.336 123.831 120.500 -0.010 0.000 2.562 86 R HA 0.817 5.165 4.340 0.012 0.000 0.298 86 R C -0.023 176.265 176.300 -0.020 0.000 0.961 86 R CA -0.680 55.416 56.100 -0.007 0.000 0.881 86 R CB 2.548 32.848 30.300 -0.001 0.000 1.159 86 R HN 0.917 nan 8.270 nan 0.000 0.450 87 G N 0.042 108.834 108.800 -0.013 0.000 2.548 87 G HA2 0.308 4.275 3.960 0.012 0.000 0.301 87 G HA3 0.308 4.275 3.960 0.012 0.000 0.301 87 G C -1.420 173.478 174.900 -0.003 0.000 1.349 87 G CA -0.695 44.395 45.100 -0.016 0.000 0.792 87 G HN 0.508 nan 8.290 nan 0.000 0.481 88 S N -0.999 114.699 115.700 -0.003 0.000 2.509 88 S HA 0.841 5.319 4.470 0.012 0.000 0.297 88 S C 0.019 174.625 174.600 0.009 0.000 1.118 88 S CA 0.083 58.289 58.200 0.010 0.000 1.074 88 S CB 1.742 64.949 63.200 0.012 0.000 1.038 88 S HN 1.894 nan 8.310 nan 0.000 0.498 89 A N 1.731 124.568 122.820 0.029 0.000 2.340 89 A HA 0.967 5.294 4.320 0.012 0.000 0.331 89 A C -0.150 177.473 177.584 0.065 0.000 1.140 89 A CA -0.712 51.340 52.037 0.025 0.000 0.801 89 A CB 1.226 20.252 19.000 0.043 0.000 1.234 89 A HN 1.753 nan 8.150 nan 0.000 0.469 90 A N 0.656 123.496 122.820 0.033 0.000 2.515 90 A HA 0.768 5.096 4.320 0.012 0.000 0.298 90 A C -1.497 176.120 177.584 0.055 0.000 1.059 90 A CA -0.438 51.665 52.037 0.110 0.000 0.698 90 A CB 0.819 19.862 19.000 0.071 0.000 1.289 90 A HN 0.687 nan 8.150 nan 0.000 0.404 91 F N 1.782 121.749 119.950 0.029 0.000 2.420 91 F HA 0.658 5.200 4.527 0.024 0.000 0.342 91 F C 0.763 176.584 175.800 0.036 0.000 1.113 91 F CA -0.137 57.885 58.000 0.036 0.000 1.059 91 F CB 1.639 40.655 39.000 0.028 0.000 1.128 91 F HN 0.406 nan 8.300 nan 0.000 0.475 92 R N 0.733 121.335 120.500 0.170 0.000 2.686 92 R HA 0.421 4.768 4.340 0.012 0.000 0.286 92 R C 0.438 176.793 176.300 0.091 0.000 0.969 92 R CA -0.384 55.789 56.100 0.121 0.000 0.898 92 R CB 1.463 31.835 30.300 0.120 0.000 1.183 92 R HN 0.725 nan 8.270 nan 0.000 0.456 93 T N -3.480 111.021 114.554 -0.088 0.000 3.044 93 T HA 0.145 4.502 4.350 0.012 0.000 0.260 93 T C 0.119 174.354 174.700 -0.775 0.000 1.019 93 T CA -0.079 61.751 62.100 -0.450 0.000 0.921 93 T CB 0.042 68.740 68.868 -0.283 0.000 1.053 93 T HN 0.606 nan 8.240 nan 0.000 0.533 94 D N -0.589 119.635 120.400 -0.294 0.000 2.692 94 D HA 0.563 5.210 4.640 0.012 0.000 0.303 94 D C 0.302 176.647 176.300 0.075 0.000 1.278 94 D CA -0.015 53.910 54.000 -0.125 0.000 0.852 94 D CB 0.817 41.546 40.800 -0.118 0.000 1.375 94 D HN 0.580 nan 8.370 nan 0.000 0.453 95 G N -0.675 108.184 108.800 0.097 0.000 2.757 95 G HA2 -0.073 3.894 3.960 0.012 0.000 0.638 95 G HA3 -0.073 3.894 3.960 0.012 0.000 0.638 95 G C -2.014 172.957 174.900 0.119 0.000 1.344 95 G CA -0.244 44.910 45.100 0.090 0.000 0.855 95 G HN 0.609 nan 8.290 nan 0.000 0.537 96 P HA -0.002 nan 4.420 nan 0.000 0.221 96 P C 1.215 178.543 177.300 0.046 0.000 1.150 96 P CA 1.704 64.835 63.100 0.052 0.000 0.800 96 P CB 0.089 31.807 31.700 0.031 0.000 0.787 97 E N -1.014 119.224 120.200 0.062 0.000 2.107 97 E HA -0.122 4.235 4.350 0.012 0.000 0.191 97 E C 1.850 178.482 176.600 0.052 0.000 0.982 97 E CA 0.606 57.033 56.400 0.044 0.000 0.809 97 E CB -0.590 29.135 29.700 0.042 0.000 0.756 97 E HN 0.170 nan 8.360 nan 0.000 0.459 98 F N 2.463 122.403 119.950 -0.017 0.000 2.134 98 F HA -0.161 4.375 4.527 0.015 0.000 0.299 98 F C 2.034 177.820 175.800 -0.023 0.000 1.097 98 F CA 1.278 59.266 58.000 -0.021 0.000 1.264 98 F CB 0.145 39.139 39.000 -0.010 0.000 1.001 98 F HN -0.141 nan 8.300 nan 0.000 0.479 99 E N 0.664 120.840 120.200 -0.040 0.000 2.204 99 E HA -0.173 4.185 4.350 0.012 0.000 0.195 99 E C 2.362 178.849 176.600 -0.187 0.000 0.990 99 E CA 0.958 57.279 56.400 -0.131 0.000 0.821 99 E CB -0.806 28.898 29.700 0.007 0.000 0.750 99 E HN 0.518 nan 8.360 nan 0.000 0.477 100 A N 1.332 124.069 122.820 -0.138 0.000 2.019 100 A HA -0.156 4.171 4.320 0.012 0.000 0.219 100 A C 1.966 179.468 177.584 -0.137 0.000 1.164 100 A CA 1.513 53.487 52.037 -0.105 0.000 0.644 100 A CB -0.372 18.596 19.000 -0.052 0.000 0.805 100 A HN 0.306 nan 8.150 nan 0.000 0.449 101 I N -4.875 115.552 120.570 -0.239 0.000 4.147 101 I HA 0.548 4.725 4.170 0.012 0.000 0.329 101 I C 1.518 177.434 176.117 -0.335 0.000 1.424 101 I CA -0.029 61.166 61.300 -0.175 0.000 1.127 101 I CB -0.297 37.622 38.000 -0.135 0.000 1.128 101 I HN 0.002 nan 8.210 nan 0.000 0.417 102 A N 2.333 124.828 122.820 -0.540 0.000 2.125 102 A HA -0.143 4.184 4.320 0.012 0.000 0.219 102 A C 2.410 179.788 177.584 -0.342 0.000 1.156 102 A CA 1.484 53.176 52.037 -0.574 0.000 0.671 102 A CB -0.715 17.986 19.000 -0.499 0.000 0.794 102 A HN 0.658 nan 8.150 nan 0.000 0.459 103 R N -1.454 118.838 120.500 -0.348 0.000 2.159 103 R HA -0.067 4.280 4.340 0.012 0.000 0.237 103 R C -0.397 175.595 176.300 -0.514 0.000 1.131 103 R CA 0.821 56.682 56.100 -0.399 0.000 0.982 103 R CB -0.671 29.355 30.300 -0.456 0.000 0.868 103 R HN 0.340 nan 8.270 nan 0.000 0.453 104 F N 2.474 122.130 119.950 -0.490 0.000 2.439 104 F HA 0.216 4.752 4.527 0.016 0.000 0.356 104 F C 1.016 176.385 175.800 -0.718 0.000 1.161 104 F CA -0.419 57.122 58.000 -0.765 0.000 1.151 104 F CB 1.120 39.337 39.000 -1.305 0.000 1.222 104 F HN -0.206 nan 8.300 nan 0.000 0.558 105 K N 3.861 124.098 120.400 -0.272 0.000 2.365 105 K HA -0.118 4.209 4.320 0.012 0.000 0.199 105 K C 1.822 178.438 176.600 0.027 0.000 1.045 105 K CA 0.551 56.788 56.287 -0.085 0.000 0.962 105 K CB -0.189 32.318 32.500 0.011 0.000 0.759 105 K HN 0.793 nan 8.250 nan 0.000 0.469 106 W N 0.751 122.126 121.300 0.125 0.000 2.937 106 W HA 0.272 4.931 4.660 -0.002 0.000 0.245 106 W C 0.143 176.737 176.519 0.125 0.000 1.306 106 W CA -0.412 57.004 57.345 0.119 0.000 1.470 106 W CB -0.484 29.046 29.460 0.116 0.000 1.132 106 W HN -0.200 nan 8.180 nan 0.000 0.675 107 A N 3.245 125.955 122.820 -0.184 0.000 2.347 107 A HA 0.225 4.552 4.320 0.012 0.000 0.287 107 A C 1.510 179.204 177.584 0.183 0.000 1.199 107 A CA -0.448 51.538 52.037 -0.085 0.000 0.851 107 A CB 0.108 18.873 19.000 -0.392 0.000 1.118 107 A HN 0.430 nan 8.150 nan 0.000 0.525 108 R N 2.154 122.797 120.500 0.239 0.000 2.236 108 R HA 0.392 4.739 4.340 0.012 0.000 0.208 108 R C 0.480 176.926 176.300 0.245 0.000 1.036 108 R CA 1.147 57.379 56.100 0.221 0.000 1.001 108 R CB -0.069 30.340 30.300 0.182 0.000 0.896 108 R HN 0.832 nan 8.270 nan 0.000 0.464 109 A N 0.225 123.247 122.820 0.336 0.000 2.564 109 A HA 0.720 5.047 4.320 0.012 0.000 0.291 109 A C -1.770 176.007 177.584 0.322 0.000 1.102 109 A CA -0.524 51.731 52.037 0.364 0.000 0.660 109 A CB 1.093 20.287 19.000 0.322 0.000 1.283 109 A HN 0.278 nan 8.150 nan 0.000 0.430 110 A N -0.053 122.931 122.820 0.272 0.000 2.331 110 A HA 0.672 5.000 4.320 0.012 0.000 0.320 110 A C -0.957 176.514 177.584 -0.189 0.000 1.138 110 A CA -0.451 51.608 52.037 0.038 0.000 0.790 110 A CB 0.903 19.947 19.000 0.073 0.000 1.206 110 A HN 1.946 nan 8.150 nan 0.000 0.470 111 L N 3.769 124.774 121.223 -0.362 0.000 2.257 111 L HA 0.623 4.970 4.340 0.012 0.000 0.290 111 L C -0.963 175.725 176.870 -0.304 0.000 1.044 111 L CA 0.007 54.465 54.840 -0.637 0.000 0.810 111 L CB 1.113 42.757 42.059 -0.692 0.000 1.193 111 L HN 0.348 nan 8.230 nan 0.000 0.425 112 V N 7.263 127.034 119.914 -0.238 0.000 2.357 112 V HA 0.432 4.559 4.120 0.012 0.000 0.284 112 V C 0.186 176.227 176.094 -0.088 0.000 1.018 112 V CA -0.371 61.863 62.300 -0.111 0.000 0.841 112 V CB 1.206 32.995 31.823 -0.056 0.000 0.991 112 V HN 0.627 nan 8.190 nan 0.000 0.437 113 I N 3.953 124.483 120.570 -0.068 0.000 2.330 113 I HA 0.313 4.491 4.170 0.012 0.000 0.289 113 I C 0.324 176.416 176.117 -0.041 0.000 1.001 113 I CA -0.074 61.196 61.300 -0.050 0.000 1.193 113 I CB 1.744 39.714 38.000 -0.049 0.000 1.345 113 I HN 0.489 nan 8.210 nan 0.000 0.461 114 T N 6.041 120.577 114.554 -0.030 0.000 2.727 114 T HA 0.254 4.612 4.350 0.012 0.000 0.298 114 T C 0.179 174.857 174.700 -0.038 0.000 0.942 114 T CA -0.390 61.692 62.100 -0.029 0.000 0.997 114 T CB 0.820 69.679 68.868 -0.015 0.000 0.917 114 T HN 0.165 nan 8.240 nan 0.000 0.487 115 V N 5.046 124.924 119.914 -0.059 0.000 2.521 115 V HA 0.065 4.192 4.120 0.012 0.000 0.286 115 V C 1.242 177.303 176.094 -0.055 0.000 1.034 115 V CA 0.090 62.343 62.300 -0.078 0.000 1.045 115 V CB 1.193 32.931 31.823 -0.141 0.000 0.974 115 V HN 0.797 nan 8.190 nan 0.000 0.480 116 V N 3.307 123.195 119.914 -0.042 0.000 3.085 116 V HA 0.136 4.264 4.120 0.012 0.000 0.245 116 V C 0.727 176.804 176.094 -0.027 0.000 1.114 116 V CA 1.174 63.458 62.300 -0.027 0.000 1.108 116 V CB 0.635 32.449 31.823 -0.015 0.000 0.798 116 V HN 0.971 nan 8.190 nan 0.000 0.471 117 S N -0.584 115.096 115.700 -0.033 0.000 2.547 117 S HA 0.839 5.316 4.470 0.012 0.000 0.270 117 S C -0.942 173.640 174.600 -0.031 0.000 1.150 117 S CA -0.109 58.078 58.200 -0.022 0.000 0.850 117 S CB 2.307 65.505 63.200 -0.002 0.000 1.118 117 S HN 0.636 nan 8.310 nan 0.000 0.461 118 A N 1.142 123.957 122.820 -0.008 0.000 2.375 118 A HA 0.778 5.105 4.320 0.012 0.000 0.295 118 A C -0.761 176.918 177.584 0.159 0.000 1.066 118 A CA -0.470 51.590 52.037 0.038 0.000 0.722 118 A CB 1.280 20.210 19.000 -0.116 0.000 1.206 118 A HN 0.892 nan 8.150 nan 0.000 0.435 119 E N 2.503 122.826 120.200 0.205 0.000 2.191 119 E HA 0.302 4.659 4.350 0.012 0.000 0.263 119 E C -0.631 175.978 176.600 0.015 0.000 0.881 119 E CA -0.461 56.007 56.400 0.113 0.000 0.757 119 E CB 1.104 30.827 29.700 0.039 0.000 1.147 119 E HN 0.717 nan 8.360 nan 0.000 0.414 120 Q N 3.151 122.840 119.800 -0.185 0.000 2.307 120 Q HA 0.080 4.427 4.340 0.012 0.000 0.261 120 Q C 0.232 176.018 176.000 -0.357 0.000 1.051 120 Q CA 0.194 55.568 55.803 -0.715 0.000 0.911 120 Q CB 0.601 28.968 28.738 -0.618 0.000 1.227 120 Q HN 0.691 nan 8.270 nan 0.000 0.418 121 T N 1.742 116.096 114.554 -0.333 0.000 3.122 121 T HA 0.280 4.637 4.350 0.012 0.000 0.250 121 T C 0.078 174.693 174.700 -0.141 0.000 1.067 121 T CA -0.282 61.718 62.100 -0.167 0.000 0.966 121 T CB 0.229 69.033 68.868 -0.108 0.000 1.002 121 T HN 0.386 nan 8.240 nan 0.000 0.542 122 L N 0.000 121.117 121.223 -0.177 0.000 2.949 122 L HA 0.000 4.347 4.340 0.012 0.000 0.249 122 L CA 0.000 54.770 54.840 -0.117 0.000 0.813 122 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502