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 3nkf_1_D DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRX XXXXXXPSAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP K 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.798 175.800 -0.004 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 32 D N 3.471 123.867 120.400 -0.007 0.000 2.471 32 D HA 0.607 5.247 4.640 -0.000 0.000 0.245 32 D C -1.914 174.383 176.300 -0.005 0.000 1.116 32 D CA -2.381 51.616 54.000 -0.005 0.000 0.853 32 D CB 2.421 43.217 40.800 -0.007 0.000 1.123 32 D HN 0.137 nan 8.370 nan 0.000 0.540 33 P HA 0.075 nan 4.420 nan 0.000 0.234 33 P C 0.133 177.440 177.300 0.011 0.000 1.162 33 P CA 0.495 63.599 63.100 0.006 0.000 0.759 33 P CB 0.388 32.094 31.700 0.010 0.000 0.813 34 A N -1.198 121.628 122.820 0.009 0.000 2.624 34 A HA 0.150 4.470 4.320 -0.000 0.000 0.287 34 A C 0.488 178.082 177.584 0.015 0.000 1.087 34 A CA -0.275 51.775 52.037 0.022 0.000 0.964 34 A CB -0.406 18.610 19.000 0.026 0.000 1.231 34 A HN 0.110 nan 8.150 nan 0.000 0.551 35 E N 1.427 121.621 120.200 -0.010 0.000 2.413 35 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 35 E C -0.338 176.232 176.600 -0.049 0.000 1.015 35 E CA 0.391 56.772 56.400 -0.032 0.000 0.916 35 E CB 0.405 30.070 29.700 -0.059 0.000 0.947 35 E HN 0.300 nan 8.360 nan 0.000 0.440 36 K N 3.167 123.547 120.400 -0.033 0.000 2.316 36 K HA 0.207 4.526 4.320 -0.000 0.000 0.251 36 K C -1.239 175.338 176.600 -0.038 0.000 0.934 36 K CA -0.909 55.373 56.287 -0.008 0.000 0.802 36 K CB 1.089 33.648 32.500 0.098 0.000 1.171 36 K HN 0.445 nan 8.250 nan 0.000 0.426 37 Y N 1.569 121.882 120.300 0.020 0.000 2.810 37 Y HA -0.076 4.474 4.550 -0.000 0.000 0.332 37 Y C 1.165 177.096 175.900 0.051 0.000 1.243 37 Y CA 0.509 58.622 58.100 0.021 0.000 1.537 37 Y CB 0.048 38.494 38.460 -0.024 0.000 1.265 37 Y HN 0.490 nan 8.280 nan 0.000 0.572 38 K N 4.910 125.452 120.400 0.236 0.000 2.363 38 K HA 0.205 4.525 4.320 -0.000 0.000 0.289 38 K C 0.175 176.935 176.600 0.266 0.000 1.063 38 K CA -0.299 56.109 56.287 0.201 0.000 0.967 38 K CB -0.214 32.384 32.500 0.163 0.000 0.987 38 K HN 0.677 nan 8.250 nan 0.000 0.473 39 M N 2.489 122.211 119.600 0.203 0.000 2.637 39 M HA 0.062 4.542 4.480 -0.000 0.000 0.286 39 M C -0.106 176.311 176.300 0.195 0.000 1.246 39 M CA 0.039 55.462 55.300 0.204 0.000 0.978 39 M CB -0.062 32.623 32.600 0.142 0.000 1.417 39 M HN 0.842 nan 8.290 nan 0.000 0.487 40 D N -1.603 118.892 120.400 0.158 0.000 2.463 40 D HA 0.075 4.715 4.640 -0.000 0.000 0.224 40 D C 0.140 176.436 176.300 -0.008 0.000 1.174 40 D CA -0.184 53.847 54.000 0.051 0.000 0.829 40 D CB -0.426 40.369 40.800 -0.009 0.000 0.993 40 D HN 0.205 nan 8.370 nan 0.000 0.497 41 H N 0.213 119.301 119.070 0.030 0.000 2.660 41 H HA 0.268 4.824 4.556 -0.000 0.000 0.374 41 H C 1.586 176.922 175.328 0.013 0.000 1.291 41 H CA -0.122 55.941 56.048 0.025 0.000 1.437 41 H CB 1.158 30.939 29.762 0.030 0.000 1.509 41 H HN -0.108 nan 8.280 nan 0.000 0.614 42 R N 0.476 121.057 120.500 0.136 0.000 2.094 42 R HA -0.062 4.277 4.340 -0.000 0.000 0.239 42 R C -0.023 176.311 176.300 0.057 0.000 1.137 42 R CA 1.476 57.619 56.100 0.072 0.000 0.943 42 R CB 0.205 30.539 30.300 0.058 0.000 0.850 42 R HN 0.514 nan 8.270 nan 0.000 0.433 43 R N -0.441 120.097 120.500 0.064 0.000 2.598 43 R HA 0.178 4.518 4.340 -0.000 0.000 0.279 43 R C 0.765 177.055 176.300 -0.016 0.000 0.984 43 R CA -0.592 55.519 56.100 0.019 0.000 0.999 43 R CB 1.312 31.627 30.300 0.026 0.000 1.114 43 R HN 0.112 nan 8.270 nan 0.000 0.493 44 R N 0.727 121.161 120.500 -0.109 0.000 2.062 44 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 44 R C 0.434 176.606 176.300 -0.214 0.000 1.136 44 R CA 1.788 57.737 56.100 -0.253 0.000 0.948 44 R CB 0.021 29.971 30.300 -0.583 0.000 0.845 44 R HN 0.857 nan 8.270 nan 0.000 0.430 45 G N -1.375 107.354 108.800 -0.118 0.000 2.369 45 G HA2 0.085 4.044 3.960 -0.000 0.000 0.295 45 G HA3 0.085 4.044 3.960 -0.000 0.000 0.295 45 G C -1.353 173.688 174.900 0.235 0.000 1.298 45 G CA -0.575 44.578 45.100 0.089 0.000 0.940 45 G HN 0.110 nan 8.290 nan 0.000 0.536 46 I N 1.229 121.954 120.570 0.258 0.000 2.396 46 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 46 I C 0.841 176.881 176.117 -0.128 0.000 0.999 46 I CA -0.445 60.957 61.300 0.170 0.000 1.310 46 I CB 1.711 39.865 38.000 0.257 0.000 1.404 46 I HN 0.784 nan 8.210 nan 0.000 0.496 47 A N 7.510 130.167 122.820 -0.271 0.000 2.322 47 A HA 0.479 4.799 4.320 -0.000 0.000 0.327 47 A C -0.735 176.520 177.584 -0.548 0.000 1.394 47 A CA -0.466 51.106 52.037 -0.775 0.000 0.921 47 A CB 0.358 18.797 19.000 -0.935 0.000 1.153 47 A HN 0.555 nan 8.150 nan 0.000 0.523 48 L N 4.517 125.382 121.223 -0.595 0.000 2.278 48 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 48 L C -0.567 176.058 176.870 -0.409 0.000 1.072 48 L CA -0.045 54.575 54.840 -0.367 0.000 0.819 48 L CB 0.057 42.030 42.059 -0.142 0.000 1.176 48 L HN 0.558 nan 8.230 nan 0.000 0.435 49 I N 6.162 126.503 120.570 -0.382 0.000 2.328 49 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 49 I C -0.951 174.960 176.117 -0.343 0.000 1.012 49 I CA -0.435 60.679 61.300 -0.310 0.000 1.195 49 I CB 0.955 38.803 38.000 -0.254 0.000 1.350 49 I HN 0.516 nan 8.210 nan 0.000 0.464 50 F N 7.132 126.855 119.950 -0.377 0.000 2.402 50 F HA 0.442 4.969 4.527 -0.000 0.000 0.355 50 F C -0.106 175.486 175.800 -0.347 0.000 1.123 50 F CA -0.628 57.149 58.000 -0.371 0.000 1.021 50 F CB 0.837 39.732 39.000 -0.175 0.000 1.160 50 F HN 0.336 nan 8.300 nan 0.000 0.451 51 N N 4.782 123.171 118.700 -0.517 0.000 2.439 51 N HA 0.067 4.807 4.740 -0.000 0.000 0.249 51 N C -0.993 174.335 175.510 -0.304 0.000 1.003 51 N CA -0.170 52.669 53.050 -0.353 0.000 0.942 51 N CB 0.112 38.430 38.487 -0.282 0.000 1.115 51 N HN 0.721 nan 8.380 nan 0.000 0.505 52 H N 3.364 122.265 119.070 -0.282 0.000 2.934 52 H HA 0.102 4.658 4.556 -0.000 0.000 0.273 52 H C -0.055 175.316 175.328 0.072 0.000 1.121 52 H CA 0.031 56.031 56.048 -0.079 0.000 1.451 52 H CB 0.745 30.370 29.762 -0.227 0.000 1.469 52 H HN 0.566 nan 8.280 nan 0.000 0.476 53 E N 4.470 124.660 120.200 -0.018 0.000 2.406 53 E HA -0.022 4.328 4.350 -0.000 0.000 0.204 53 E C 0.595 177.136 176.600 -0.098 0.000 0.820 53 E CA -0.098 56.282 56.400 -0.032 0.000 1.136 53 E CB 0.442 30.117 29.700 -0.042 0.000 1.129 53 E HN 0.699 nan 8.360 nan 0.000 0.530 54 R N 1.154 121.551 120.500 -0.171 0.000 2.585 54 R HA -0.029 4.311 4.340 -0.000 0.000 0.275 54 R C -0.511 175.532 176.300 -0.429 0.000 1.018 54 R CA 0.354 56.188 56.100 -0.444 0.000 1.072 54 R CB -0.196 29.680 30.300 -0.707 0.000 0.953 54 R HN -0.035 nan 8.270 nan 0.000 0.419 55 F N -1.428 118.382 119.950 -0.233 0.000 2.681 55 F HA -0.177 4.349 4.527 -0.000 0.000 0.299 55 F C -0.694 174.502 175.800 -1.006 0.000 0.676 55 F CA 0.111 57.806 58.000 -0.508 0.000 1.496 55 F CB -2.450 36.617 39.000 0.112 0.000 1.827 55 F HN 0.577 nan 8.300 nan 0.000 0.328 56 F N -0.063 119.241 119.950 -1.078 0.000 2.458 56 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 56 F C 0.646 175.883 175.800 -0.939 0.000 1.114 56 F CA -1.051 56.276 58.000 -1.122 0.000 0.987 56 F CB 0.843 39.270 39.000 -0.956 0.000 1.130 56 F HN 0.039 nan 8.300 nan 0.000 0.458 57 W N 0.602 121.556 121.300 -0.576 0.000 2.846 57 W HA 0.207 4.867 4.660 -0.000 0.000 0.273 57 W C 1.210 177.531 176.519 -0.331 0.000 1.081 57 W CA 0.550 57.696 57.345 -0.331 0.000 1.692 57 W CB -0.775 28.527 29.460 -0.263 0.000 1.106 57 W HN 0.555 nan 8.180 nan 0.000 0.577 58 H N 1.424 120.339 119.070 -0.258 0.000 2.782 58 H HA 0.567 5.122 4.556 -0.000 0.000 0.285 58 H C -0.745 174.470 175.328 -0.187 0.000 1.093 58 H CA -0.461 55.476 56.048 -0.184 0.000 1.410 58 H CB 0.477 30.141 29.762 -0.164 0.000 1.439 58 H HN 0.077 nan 8.280 nan 0.000 0.469 59 L N 5.337 126.520 121.223 -0.066 0.000 2.506 59 L HA 0.245 4.585 4.340 -0.000 0.000 0.247 59 L C 1.084 177.954 176.870 -0.000 0.000 1.141 59 L CA -0.450 54.382 54.840 -0.013 0.000 0.973 59 L CB 0.511 42.562 42.059 -0.014 0.000 1.319 59 L HN 0.936 nan 8.230 nan 0.000 0.455 60 T N -1.222 113.337 114.554 0.008 0.000 2.906 60 T HA 0.002 4.352 4.350 -0.000 0.000 0.320 60 T C 1.618 176.331 174.700 0.022 0.000 1.088 60 T CA -0.362 61.746 62.100 0.014 0.000 1.120 60 T CB 0.665 69.543 68.868 0.018 0.000 1.000 60 T HN 0.362 nan 8.240 nan 0.000 0.550 61 L N 1.936 123.170 121.223 0.019 0.000 2.079 61 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 61 L C -0.366 176.522 176.870 0.029 0.000 1.081 61 L CA 1.852 56.705 54.840 0.022 0.000 0.752 61 L CB -2.060 40.010 42.059 0.018 0.000 0.896 61 L HN 0.599 nan 8.230 nan 0.000 0.433 62 P HA -0.167 nan 4.420 nan 0.000 0.215 62 P C 1.431 178.762 177.300 0.051 0.000 1.153 62 P CA 1.228 64.349 63.100 0.036 0.000 0.853 62 P CB -0.014 31.705 31.700 0.032 0.000 0.788 63 E N -0.356 119.884 120.200 0.066 0.000 2.007 63 E HA -0.205 4.144 4.350 -0.000 0.000 0.194 63 E C 2.201 178.875 176.600 0.123 0.000 0.999 63 E CA 1.081 57.550 56.400 0.115 0.000 0.811 63 E CB -0.782 28.967 29.700 0.082 0.000 0.762 63 E HN 0.230 nan 8.360 nan 0.000 0.450 64 R N 1.025 121.573 120.500 0.080 0.000 2.073 64 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 64 R C 2.449 178.778 176.300 0.048 0.000 1.134 64 R CA 1.229 57.373 56.100 0.072 0.000 0.952 64 R CB -0.057 30.266 30.300 0.039 0.000 0.850 64 R HN 0.061 nan 8.270 nan 0.000 0.433 65 R N -0.913 119.609 120.500 0.036 0.000 2.075 65 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 65 R C 2.327 178.641 176.300 0.024 0.000 1.126 65 R CA 1.276 57.391 56.100 0.025 0.000 0.963 65 R CB -0.445 29.869 30.300 0.023 0.000 0.858 65 R HN 0.364 nan 8.270 nan 0.000 0.435 66 G N -0.406 108.412 108.800 0.031 0.000 2.422 66 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 66 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 66 G C 1.325 176.228 174.900 0.006 0.000 1.146 66 G CA 1.148 46.263 45.100 0.026 0.000 0.769 66 G HN 0.249 nan 8.290 nan 0.000 0.547 67 T N 0.111 114.662 114.554 -0.004 0.000 2.777 67 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 67 T C 2.462 177.135 174.700 -0.045 0.000 1.040 67 T CA 1.224 63.289 62.100 -0.058 0.000 1.141 67 T CB -0.438 68.375 68.868 -0.091 0.000 0.868 67 T HN 0.337 nan 8.240 nan 0.000 0.444 68 C N 1.596 120.884 119.300 -0.021 0.000 2.425 68 C HA 0.042 4.502 4.460 -0.000 0.000 0.277 68 C C 3.178 178.158 174.990 -0.016 0.000 1.280 68 C CA 0.428 59.434 59.018 -0.020 0.000 1.744 68 C CB -1.378 26.357 27.740 -0.008 0.000 1.989 68 C HN 0.656 nan 8.230 nan 0.000 0.491 69 A N 0.486 123.303 122.820 -0.005 0.000 1.902 69 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 69 A C 1.809 179.392 177.584 -0.001 0.000 1.181 69 A CA 2.156 54.194 52.037 0.001 0.000 0.623 69 A CB -0.512 18.497 19.000 0.014 0.000 0.818 69 A HN 0.539 nan 8.150 nan 0.000 0.443 70 D N -0.957 119.440 120.400 -0.005 0.000 2.103 70 D HA -0.102 4.537 4.640 -0.000 0.000 0.199 70 D C 2.119 178.411 176.300 -0.013 0.000 0.978 70 D CA 1.088 55.087 54.000 -0.002 0.000 0.829 70 D CB -0.339 40.461 40.800 -0.001 0.000 0.981 70 D HN 0.469 nan 8.370 nan 0.000 0.464 71 R N 0.724 121.204 120.500 -0.034 0.000 2.080 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 71 R C 1.434 177.718 176.300 -0.025 0.000 1.137 71 R CA 1.716 57.790 56.100 -0.044 0.000 0.943 71 R CB 0.004 30.264 30.300 -0.067 0.000 0.846 71 R HN 0.058 nan 8.270 nan 0.000 0.431 72 D N 0.166 120.553 120.400 -0.021 0.000 2.084 72 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 72 D C 1.649 177.943 176.300 -0.010 0.000 0.990 72 D CA 1.095 55.086 54.000 -0.014 0.000 0.826 72 D CB -0.759 40.034 40.800 -0.012 0.000 0.971 72 D HN 0.220 nan 8.370 nan 0.000 0.453 73 N N 0.649 119.343 118.700 -0.011 0.000 2.061 73 N HA -0.134 4.606 4.740 -0.000 0.000 0.193 73 N C 1.942 177.442 175.510 -0.018 0.000 1.030 73 N CA 0.813 53.852 53.050 -0.018 0.000 0.856 73 N CB -0.458 38.019 38.487 -0.017 0.000 1.023 73 N HN 0.170 nan 8.380 nan 0.000 0.424 74 L N -0.316 120.915 121.223 0.014 0.000 2.131 74 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 74 L C 2.067 179.028 176.870 0.152 0.000 1.092 74 L CA 1.157 56.053 54.840 0.093 0.000 0.759 74 L CB -0.586 41.554 42.059 0.136 0.000 0.903 74 L HN 0.196 nan 8.230 nan 0.000 0.435 75 T N -1.548 113.043 114.554 0.062 0.000 2.821 75 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 75 T C 2.188 176.915 174.700 0.044 0.000 1.046 75 T CA 1.244 63.374 62.100 0.051 0.000 1.139 75 T CB -0.175 68.697 68.868 0.007 0.000 0.871 75 T HN 0.174 nan 8.240 nan 0.000 0.454 76 R N 1.186 121.691 120.500 0.009 0.000 2.070 76 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 76 R C 2.566 178.845 176.300 -0.035 0.000 1.138 76 R CA 1.292 57.384 56.100 -0.013 0.000 0.936 76 R CB -0.755 29.529 30.300 -0.028 0.000 0.839 76 R HN 0.313 nan 8.270 nan 0.000 0.429 77 R N -0.230 120.214 120.500 -0.093 0.000 2.103 77 R HA -0.025 4.315 4.340 -0.000 0.000 0.242 77 R C 2.261 178.399 176.300 -0.270 0.000 1.142 77 R CA 1.849 57.818 56.100 -0.218 0.000 0.960 77 R CB -1.213 28.881 30.300 -0.344 0.000 0.858 77 R HN 0.446 nan 8.270 nan 0.000 0.439 78 F N 0.526 120.432 119.950 -0.074 0.000 2.367 78 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 78 F C 2.454 178.299 175.800 0.076 0.000 1.094 78 F CA 0.752 58.723 58.000 -0.049 0.000 1.409 78 F CB -0.258 38.602 39.000 -0.233 0.000 1.064 78 F HN -0.077 nan 8.300 nan 0.000 0.528 79 S N -0.150 115.652 115.700 0.169 0.000 2.368 79 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 79 S C 1.454 176.085 174.600 0.051 0.000 1.029 79 S CA 1.438 59.701 58.200 0.106 0.000 0.988 79 S CB -0.327 62.907 63.200 0.056 0.000 0.838 79 S HN 0.312 nan 8.310 nan 0.000 0.462 80 D N 0.868 121.276 120.400 0.013 0.000 2.351 80 D HA -0.019 4.621 4.640 -0.000 0.000 0.216 80 D C 0.778 177.064 176.300 -0.024 0.000 0.968 80 D CA 0.557 54.547 54.000 -0.017 0.000 0.899 80 D CB -0.056 40.717 40.800 -0.044 0.000 0.907 80 D HN 0.240 nan 8.370 nan 0.000 0.514 81 L N -1.183 120.031 121.223 -0.016 0.000 2.728 81 L HA 0.348 4.687 4.340 -0.000 0.000 0.238 81 L C 1.667 178.417 176.870 -0.199 0.000 1.143 81 L CA 0.187 54.983 54.840 -0.075 0.000 0.937 81 L CB 0.008 41.998 42.059 -0.116 0.000 1.225 81 L HN 0.137 nan 8.230 nan 0.000 0.507 82 G N -1.408 107.317 108.800 -0.126 0.000 2.179 82 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 82 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 82 G C 0.275 175.041 174.900 -0.223 0.000 0.990 82 G CA -0.503 44.484 45.100 -0.189 0.000 0.646 82 G HN 0.164 nan 8.290 nan 0.000 0.517 83 F N 1.620 121.541 119.950 -0.048 0.000 2.418 83 F HA 0.466 4.992 4.527 -0.000 0.000 0.341 83 F C 1.140 176.914 175.800 -0.044 0.000 1.120 83 F CA -0.207 57.754 58.000 -0.066 0.000 1.232 83 F CB 0.699 39.637 39.000 -0.103 0.000 1.175 83 F HN 0.022 nan 8.300 nan 0.000 0.569 84 E N 1.948 122.243 120.200 0.158 0.000 2.070 84 E HA 0.218 4.568 4.350 -0.000 0.000 0.282 84 E C -0.888 175.751 176.600 0.064 0.000 1.104 84 E CA -0.412 56.044 56.400 0.093 0.000 0.876 84 E CB 0.822 30.572 29.700 0.084 0.000 1.055 84 E HN 0.248 nan 8.360 nan 0.000 0.401 85 V N 4.666 124.601 119.914 0.035 0.000 2.530 85 V HA 0.164 4.284 4.120 -0.000 0.000 0.282 85 V C 0.179 176.257 176.094 -0.027 0.000 1.048 85 V CA -0.176 62.104 62.300 -0.035 0.000 0.997 85 V CB 0.845 32.653 31.823 -0.026 0.000 0.987 85 V HN 0.567 nan 8.190 nan 0.000 0.477 86 K N 3.689 124.049 120.400 -0.066 0.000 2.397 86 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 86 K C -1.550 174.963 176.600 -0.144 0.000 0.932 86 K CA -0.463 55.811 56.287 -0.021 0.000 0.795 86 K CB 1.972 34.526 32.500 0.091 0.000 1.159 86 K HN 0.636 nan 8.250 nan 0.000 0.424 87 C N 3.389 122.631 119.300 -0.098 0.000 2.369 87 C HA 0.704 5.163 4.460 -0.000 0.000 0.322 87 C C -0.754 174.177 174.990 -0.099 0.000 1.258 87 C CA -0.973 57.921 59.018 -0.206 0.000 1.487 87 C CB -0.852 26.814 27.740 -0.124 0.000 2.165 87 C HN 0.874 nan 8.230 nan 0.000 0.483 88 F N 1.843 121.719 119.950 -0.124 0.000 2.662 88 F HA 0.783 5.310 4.527 -0.000 0.000 0.312 88 F C -0.614 174.965 175.800 -0.369 0.000 1.113 88 F CA -0.971 56.918 58.000 -0.184 0.000 0.951 88 F CB 1.073 39.994 39.000 -0.131 0.000 1.344 88 F HN 0.500 nan 8.300 nan 0.000 0.462 89 N N -1.154 117.503 118.700 -0.072 0.000 2.531 89 N HA 0.340 5.080 4.740 -0.000 0.000 0.290 89 N C -0.656 174.716 175.510 -0.231 0.000 1.257 89 N CA -0.732 52.139 53.050 -0.299 0.000 0.863 89 N CB 0.770 39.139 38.487 -0.195 0.000 1.320 89 N HN 0.691 nan 8.380 nan 0.000 0.538 90 D N -0.849 119.406 120.400 -0.242 0.000 2.325 90 D HA 0.098 4.737 4.640 -0.000 0.000 0.225 90 D C 1.072 177.339 176.300 -0.054 0.000 1.096 90 D CA -0.014 53.953 54.000 -0.055 0.000 0.844 90 D CB -0.245 40.652 40.800 0.162 0.000 0.925 90 D HN 0.462 nan 8.370 nan 0.000 0.513 91 L N 0.047 121.224 121.223 -0.077 0.000 2.023 91 L HA -0.007 4.333 4.340 -0.000 0.000 0.205 91 L C 2.049 178.891 176.870 -0.046 0.000 1.073 91 L CA 1.360 56.157 54.840 -0.072 0.000 0.745 91 L CB -0.686 41.337 42.059 -0.059 0.000 0.900 91 L HN 0.145 nan 8.230 nan 0.000 0.435 92 K N 0.832 121.208 120.400 -0.040 0.000 2.054 92 K HA 0.399 4.719 4.320 -0.000 0.000 0.242 92 K C 1.114 177.696 176.600 -0.030 0.000 1.157 92 K CA 0.578 56.846 56.287 -0.031 0.000 1.079 92 K CB -0.762 31.718 32.500 -0.034 0.000 1.331 92 K HN 0.352 nan 8.250 nan 0.000 0.317 93 A N 1.313 124.125 122.820 -0.012 0.000 2.032 93 A HA -0.042 4.277 4.320 -0.000 0.000 0.221 93 A C 2.435 180.017 177.584 -0.003 0.000 1.165 93 A CA 2.259 54.298 52.037 0.004 0.000 0.645 93 A CB -0.376 18.640 19.000 0.026 0.000 0.807 93 A HN 0.973 nan 8.150 nan 0.000 0.453 94 E N -0.271 119.922 120.200 -0.012 0.000 2.076 94 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 94 E C 1.814 178.387 176.600 -0.046 0.000 0.979 94 E CA 1.526 57.914 56.400 -0.019 0.000 0.807 94 E CB -0.586 29.106 29.700 -0.013 0.000 0.761 94 E HN 0.709 nan 8.360 nan 0.000 0.454 95 E N -0.265 119.896 120.200 -0.065 0.000 2.152 95 E HA 0.052 4.402 4.350 -0.000 0.000 0.192 95 E C 2.276 178.755 176.600 -0.201 0.000 0.983 95 E CA 1.318 57.651 56.400 -0.112 0.000 0.818 95 E CB -0.272 29.368 29.700 -0.100 0.000 0.758 95 E HN 0.531 nan 8.360 nan 0.000 0.467 96 L N 0.232 121.346 121.223 -0.182 0.000 2.083 96 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 96 L C 2.560 179.335 176.870 -0.158 0.000 1.083 96 L CA 1.943 56.643 54.840 -0.234 0.000 0.752 96 L CB -1.476 40.551 42.059 -0.052 0.000 0.899 96 L HN 0.275 nan 8.230 nan 0.000 0.433 97 L N -1.329 119.846 121.223 -0.080 0.000 1.971 97 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 97 L C 2.679 179.506 176.870 -0.071 0.000 1.072 97 L CA 1.922 56.734 54.840 -0.047 0.000 0.758 97 L CB -0.274 41.771 42.059 -0.025 0.000 0.889 97 L HN 0.560 nan 8.230 nan 0.000 0.433 98 L N -0.141 121.028 121.223 -0.090 0.000 1.943 98 L HA -0.322 4.018 4.340 -0.000 0.000 0.215 98 L C 3.133 179.937 176.870 -0.109 0.000 1.074 98 L CA 2.486 57.276 54.840 -0.083 0.000 0.759 98 L CB -0.591 41.421 42.059 -0.079 0.000 0.888 98 L HN 0.255 nan 8.230 nan 0.000 0.433 99 K N -0.417 119.854 120.400 -0.215 0.000 2.020 99 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 99 K C 2.135 178.643 176.600 -0.153 0.000 1.050 99 K CA 2.650 58.776 56.287 -0.269 0.000 0.929 99 K CB -2.166 29.918 32.500 -0.694 0.000 0.714 99 K HN 0.478 nan 8.250 nan 0.000 0.443 100 I N 0.872 121.327 120.570 -0.191 0.000 2.151 100 I HA -0.198 3.971 4.170 -0.000 0.000 0.243 100 I C 2.719 178.869 176.117 0.056 0.000 1.080 100 I CA 3.455 64.790 61.300 0.057 0.000 1.339 100 I CB -2.353 35.700 38.000 0.089 0.000 1.039 100 I HN 0.940 nan 8.210 nan 0.000 0.409 101 H N -0.188 118.881 119.070 -0.001 0.000 2.353 101 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 101 H C 2.112 177.447 175.328 0.012 0.000 1.090 101 H CA 1.654 57.698 56.048 -0.006 0.000 1.327 101 H CB -0.911 28.840 29.762 -0.018 0.000 1.383 101 H HN 0.794 nan 8.280 nan 0.000 0.508 102 E N 0.073 120.286 120.200 0.023 0.000 2.038 102 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 102 E C 2.532 179.189 176.600 0.095 0.000 1.000 102 E CA 1.657 58.084 56.400 0.045 0.000 0.803 102 E CB -0.129 29.599 29.700 0.046 0.000 0.750 102 E HN 0.607 nan 8.360 nan 0.000 0.448 103 V N 1.566 121.585 119.914 0.175 0.000 2.490 103 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 103 V C 2.516 178.775 176.094 0.275 0.000 1.061 103 V CA 1.801 64.275 62.300 0.289 0.000 1.064 103 V CB -0.918 31.163 31.823 0.430 0.000 0.670 103 V HN 0.291 nan 8.190 nan 0.000 0.461 104 S N 1.901 117.650 115.700 0.082 0.000 2.345 104 S HA -0.229 4.241 4.470 -0.000 0.000 0.220 104 S C 2.130 176.734 174.600 0.006 0.000 1.031 104 S CA 1.860 59.977 58.200 -0.138 0.000 0.996 104 S CB -1.161 61.893 63.200 -0.244 0.000 0.882 104 S HN 0.731 nan 8.310 nan 0.000 0.445 105 T N -0.037 114.522 114.554 0.008 0.000 2.985 105 T HA 0.150 4.500 4.350 -0.000 0.000 0.266 105 T C 0.933 175.624 174.700 -0.015 0.000 1.076 105 T CA 0.441 62.544 62.100 0.003 0.000 1.135 105 T CB -0.970 67.893 68.868 -0.008 0.000 0.890 105 T HN 0.289 nan 8.240 nan 0.000 0.480 106 V N 2.283 122.169 119.914 -0.047 0.000 3.032 106 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 106 V C 0.612 176.456 176.094 -0.416 0.000 1.097 106 V CA -0.131 62.065 62.300 -0.173 0.000 1.191 106 V CB 1.097 32.834 31.823 -0.143 0.000 0.964 106 V HN 0.629 nan 8.190 nan 0.000 0.494 107 S N 4.061 119.561 115.700 -0.334 0.000 2.545 107 S HA 0.329 4.799 4.470 -0.000 0.000 0.275 107 S C 0.371 174.689 174.600 -0.471 0.000 1.299 107 S CA -0.385 57.640 58.200 -0.293 0.000 1.048 107 S CB 0.090 63.227 63.200 -0.104 0.000 0.938 107 S HN 0.891 nan 8.310 nan 0.000 0.496 108 H N 3.481 122.571 119.070 0.032 0.000 2.785 108 H HA 0.292 4.847 4.556 -0.000 0.000 0.268 108 H C 1.618 176.950 175.328 0.006 0.000 1.153 108 H CA 0.389 56.447 56.048 0.018 0.000 1.111 108 H CB -0.047 29.720 29.762 0.008 0.000 1.633 108 H HN 0.679 nan 8.280 nan 0.000 0.576 109 A N 1.732 124.613 122.820 0.101 0.000 2.024 109 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 109 A C 1.605 179.272 177.584 0.138 0.000 1.164 109 A CA 1.819 53.919 52.037 0.105 0.000 0.643 109 A CB -0.202 18.851 19.000 0.087 0.000 0.806 109 A HN 0.397 nan 8.150 nan 0.000 0.451 110 D N -0.989 119.480 120.400 0.114 0.000 2.491 110 D HA 0.488 5.127 4.640 -0.000 0.000 0.228 110 D C 0.126 176.500 176.300 0.123 0.000 1.183 110 D CA 0.596 54.692 54.000 0.161 0.000 0.827 110 D CB -0.204 40.657 40.800 0.100 0.000 0.989 110 D HN 0.338 nan 8.370 nan 0.000 0.494 111 A N 0.041 122.852 122.820 -0.015 0.000 2.413 111 A HA 0.460 4.779 4.320 -0.000 0.000 0.307 111 A C 0.272 177.596 177.584 -0.433 0.000 1.087 111 A CA -0.659 51.319 52.037 -0.097 0.000 0.750 111 A CB 1.757 20.769 19.000 0.021 0.000 1.296 111 A HN -0.149 nan 8.150 nan 0.000 0.423 112 D N -0.199 120.044 120.400 -0.263 0.000 2.110 112 D HA 0.063 4.703 4.640 -0.000 0.000 0.202 112 D C 0.980 177.173 176.300 -0.179 0.000 0.975 112 D CA 2.205 56.061 54.000 -0.241 0.000 0.839 112 D CB -0.159 40.630 40.800 -0.018 0.000 0.996 112 D HN 0.830 nan 8.370 nan 0.000 0.464 113 C N -2.072 117.177 119.300 -0.085 0.000 3.316 113 C HA 0.774 5.234 4.460 -0.000 0.000 0.360 113 C C -1.330 173.665 174.990 0.007 0.000 1.560 113 C CA -1.395 57.578 59.018 -0.076 0.000 1.229 113 C CB 0.992 28.713 27.740 -0.031 0.000 1.823 113 C HN 0.132 nan 8.230 nan 0.000 0.440 114 F N 0.691 120.459 119.950 -0.305 0.000 2.556 114 F HA 0.811 5.338 4.527 -0.000 0.000 0.314 114 F C -0.998 174.441 175.800 -0.602 0.000 1.106 114 F CA -0.750 56.987 58.000 -0.439 0.000 0.911 114 F CB 1.815 40.413 39.000 -0.671 0.000 1.190 114 F HN 0.691 nan 8.300 nan 0.000 0.448 115 V N 4.618 123.606 119.914 -1.543 0.000 2.769 115 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 115 V C -1.107 173.844 176.094 -1.904 0.000 1.061 115 V CA -0.856 60.496 62.300 -1.580 0.000 0.931 115 V CB 1.748 32.637 31.823 -1.556 0.000 1.010 115 V HN 1.002 nan 8.190 nan 0.000 0.433 116 C N 4.712 123.171 119.300 -1.400 0.000 2.599 116 C HA 0.736 5.196 4.460 -0.000 0.000 0.354 116 C C -0.784 173.943 174.990 -0.438 0.000 1.092 116 C CA -0.276 58.218 59.018 -0.872 0.000 1.280 116 C CB 0.444 27.809 27.740 -0.624 0.000 1.829 116 C HN 0.712 nan 8.230 nan 0.000 0.454 117 V N 5.753 125.466 119.914 -0.334 0.000 2.427 117 V HA 0.500 4.620 4.120 -0.000 0.000 0.286 117 V C -0.375 175.748 176.094 0.049 0.000 1.034 117 V CA -0.413 61.814 62.300 -0.122 0.000 0.893 117 V CB 1.415 33.146 31.823 -0.154 0.000 0.982 117 V HN 0.761 nan 8.190 nan 0.000 0.452 118 F N 6.152 126.094 119.950 -0.012 0.000 2.382 118 F HA 0.676 5.203 4.527 -0.000 0.000 0.361 118 F C -0.552 175.279 175.800 0.051 0.000 1.109 118 F CA -0.680 57.336 58.000 0.027 0.000 1.031 118 F CB 0.778 39.737 39.000 -0.068 0.000 1.234 118 F HN 0.333 nan 8.300 nan 0.000 0.445 119 L N 5.738 126.814 121.223 -0.246 0.000 2.325 119 L HA 0.686 5.026 4.340 -0.000 0.000 0.279 119 L C 0.103 176.770 176.870 -0.339 0.000 1.054 119 L CA -0.588 54.137 54.840 -0.191 0.000 0.804 119 L CB 1.545 43.503 42.059 -0.169 0.000 1.200 119 L HN 0.701 nan 8.230 nan 0.000 0.436 120 S N 0.141 115.746 115.700 -0.160 0.000 2.732 120 S HA 0.572 5.042 4.470 -0.000 0.000 0.293 120 S C -0.886 173.578 174.600 -0.228 0.000 1.159 120 S CA -0.991 57.147 58.200 -0.102 0.000 0.847 120 S CB 1.780 65.116 63.200 0.227 0.000 1.169 120 S HN 0.533 nan 8.310 nan 0.000 0.501 121 H N -0.555 118.473 119.070 -0.070 0.000 2.479 121 H HA 0.412 4.968 4.556 -0.000 0.000 0.335 121 H C 1.426 176.716 175.328 -0.062 0.000 1.142 121 H CA -0.004 55.851 56.048 -0.321 0.000 1.234 121 H CB 1.565 30.590 29.762 -1.229 0.000 1.503 121 H HN 0.903 nan 8.280 nan 0.000 0.510 122 G N 1.422 110.297 108.800 0.124 0.000 2.433 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 122 G C 1.629 176.662 174.900 0.220 0.000 1.186 122 G CA 1.238 46.429 45.100 0.151 0.000 0.779 122 G HN 0.734 nan 8.290 nan 0.000 0.543 123 E N 0.196 120.560 120.200 0.274 0.000 2.012 123 E HA 0.200 4.550 4.350 -0.000 0.000 0.197 123 E C 1.861 178.646 176.600 0.309 0.000 1.007 123 E CA 1.444 57.994 56.400 0.250 0.000 0.816 123 E CB -1.464 28.352 29.700 0.194 0.000 0.762 123 E HN 1.830 nan 8.360 nan 0.000 0.451 124 G N 1.656 110.766 108.800 0.516 0.000 2.675 124 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.196 124 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.196 124 G C -0.023 175.094 174.900 0.360 0.000 0.679 124 G CA 0.510 45.938 45.100 0.547 0.000 0.886 124 G HN 1.283 nan 8.290 nan 0.000 0.320 125 N N 1.050 119.899 118.700 0.248 0.000 2.340 125 N HA 0.166 4.906 4.740 -0.000 0.000 0.236 125 N C 1.227 176.952 175.510 0.358 0.000 1.296 125 N CA 0.725 53.889 53.050 0.190 0.000 0.896 125 N CB 0.268 38.894 38.487 0.231 0.000 1.127 125 N HN 0.646 nan 8.380 nan 0.000 0.442 126 H N -0.640 118.568 119.070 0.230 0.000 2.387 126 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 126 H C 1.189 176.667 175.328 0.249 0.000 1.090 126 H CA 0.969 57.143 56.048 0.211 0.000 1.332 126 H CB 0.026 29.863 29.762 0.125 0.000 1.386 126 H HN 0.375 nan 8.280 nan 0.000 0.516 127 I N 0.174 120.957 120.570 0.355 0.000 2.179 127 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 127 I C 2.247 178.601 176.117 0.395 0.000 1.088 127 I CA 1.239 62.697 61.300 0.263 0.000 1.357 127 I CB -0.615 37.448 38.000 0.104 0.000 1.051 127 I HN 0.245 nan 8.210 nan 0.000 0.409 128 Y N 1.407 121.926 120.300 0.366 0.000 2.128 128 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 128 Y C 2.483 178.705 175.900 0.537 0.000 1.154 128 Y CA 1.815 60.213 58.100 0.498 0.000 1.149 128 Y CB -0.624 38.066 38.460 0.384 0.000 0.976 128 Y HN 0.140 nan 8.280 nan 0.000 0.505 129 A N -0.674 122.442 122.820 0.493 0.000 1.908 129 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 129 A C 2.178 179.888 177.584 0.210 0.000 1.181 129 A CA 1.882 54.111 52.037 0.320 0.000 0.627 129 A CB -1.568 17.641 19.000 0.349 0.000 0.818 129 A HN 0.743 nan 8.150 nan 0.000 0.445 130 Y N 0.632 121.014 120.300 0.137 0.000 2.220 130 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 130 Y C 2.033 177.957 175.900 0.040 0.000 1.129 130 Y CA 1.837 59.974 58.100 0.062 0.000 1.161 130 Y CB -0.369 38.126 38.460 0.059 0.000 0.997 130 Y HN 0.408 nan 8.280 nan 0.000 0.522 131 D N 0.190 120.648 120.400 0.097 0.000 2.149 131 D HA -0.216 4.423 4.640 -0.000 0.000 0.198 131 D C 2.226 178.402 176.300 -0.206 0.000 0.990 131 D CA 1.524 55.547 54.000 0.038 0.000 0.839 131 D CB -0.418 40.663 40.800 0.468 0.000 0.948 131 D HN 0.458 nan 8.370 nan 0.000 0.460 132 A N 0.746 123.410 122.820 -0.259 0.000 1.884 132 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 132 A C 2.144 179.463 177.584 -0.441 0.000 1.197 132 A CA 2.213 54.021 52.037 -0.382 0.000 0.637 132 A CB -0.647 18.258 19.000 -0.158 0.000 0.827 132 A HN 0.309 nan 8.150 nan 0.000 0.450 133 K N -0.732 119.456 120.400 -0.353 0.000 2.103 133 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 133 K C 1.776 178.150 176.600 -0.377 0.000 1.048 133 K CA 1.357 57.431 56.287 -0.356 0.000 0.930 133 K CB -0.285 32.041 32.500 -0.289 0.000 0.716 133 K HN 0.432 nan 8.250 nan 0.000 0.444 134 I N 1.489 121.819 120.570 -0.399 0.000 2.406 134 I HA -0.156 4.013 4.170 -0.000 0.000 0.249 134 I C 2.012 177.976 176.117 -0.256 0.000 1.122 134 I CA 1.388 62.496 61.300 -0.320 0.000 1.431 134 I CB -0.805 37.008 38.000 -0.311 0.000 1.087 134 I HN 0.231 nan 8.210 nan 0.000 0.424 135 E N 0.939 120.972 120.200 -0.278 0.000 2.077 135 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 135 E C 2.324 178.707 176.600 -0.362 0.000 0.989 135 E CA 1.204 57.449 56.400 -0.259 0.000 0.800 135 E CB -0.034 29.529 29.700 -0.228 0.000 0.746 135 E HN 0.426 nan 8.360 nan 0.000 0.452 136 I N 0.948 121.199 120.570 -0.531 0.000 2.202 136 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 136 I C 3.102 179.001 176.117 -0.364 0.000 1.091 136 I CA 1.605 62.581 61.300 -0.539 0.000 1.368 136 I CB -0.784 36.821 38.000 -0.658 0.000 1.058 136 I HN 0.153 nan 8.210 nan 0.000 0.410 137 Q N 0.791 120.405 119.800 -0.310 0.000 2.133 137 Q HA -0.311 4.029 4.340 -0.000 0.000 0.208 137 Q C 2.267 178.153 176.000 -0.190 0.000 0.991 137 Q CA 2.893 58.553 55.803 -0.240 0.000 0.867 137 Q CB -1.953 26.661 28.738 -0.206 0.000 0.911 137 Q HN 0.745 nan 8.270 nan 0.000 0.417 138 T N -1.651 112.806 114.554 -0.161 0.000 2.770 138 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 138 T C 2.082 176.745 174.700 -0.062 0.000 1.039 138 T CA 1.103 63.143 62.100 -0.099 0.000 1.142 138 T CB -0.329 68.500 68.868 -0.064 0.000 0.868 138 T HN 0.469 nan 8.240 nan 0.000 0.435 139 L N 1.824 123.018 121.223 -0.048 0.000 1.971 139 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 139 L C 3.393 180.375 176.870 0.186 0.000 1.072 139 L CA 2.284 57.199 54.840 0.125 0.000 0.758 139 L CB -1.415 40.710 42.059 0.108 0.000 0.889 139 L HN 0.558 nan 8.230 nan 0.000 0.433 140 T N -2.903 111.547 114.554 -0.173 0.000 2.720 140 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 140 T C 1.895 176.585 174.700 -0.016 0.000 1.037 140 T CA 1.187 63.075 62.100 -0.352 0.000 1.144 140 T CB -1.237 67.248 68.868 -0.638 0.000 0.864 140 T HN 0.441 nan 8.240 nan 0.000 0.444 141 G N 1.332 110.078 108.800 -0.090 0.000 2.462 141 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.220 141 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.220 141 G C 1.544 176.408 174.900 -0.060 0.000 1.121 141 G CA 0.639 45.692 45.100 -0.078 0.000 0.758 141 G HN 0.539 nan 8.290 nan 0.000 0.559 142 L N -1.022 120.134 121.223 -0.112 0.000 2.141 142 L HA 0.074 4.413 4.340 -0.000 0.000 0.209 142 L C 1.843 178.408 176.870 -0.509 0.000 1.094 142 L CA 0.734 55.345 54.840 -0.383 0.000 0.763 142 L CB -0.192 41.478 42.059 -0.649 0.000 0.908 142 L HN 0.203 nan 8.230 nan 0.000 0.437 143 F N -0.730 119.275 119.950 0.091 0.000 2.653 143 F HA 0.182 4.708 4.527 -0.000 0.000 0.304 143 F C 0.971 176.879 175.800 0.181 0.000 1.092 143 F CA -0.588 57.444 58.000 0.053 0.000 1.279 143 F CB -0.087 38.914 39.000 0.002 0.000 1.044 143 F HN -0.217 nan 8.300 nan 0.000 0.564 144 K N 0.584 121.211 120.400 0.379 0.000 2.489 144 K HA 0.056 4.375 4.320 -0.000 0.000 0.278 144 K C 1.566 178.232 176.600 0.110 0.000 1.000 144 K CA 0.421 56.895 56.287 0.311 0.000 1.012 144 K CB 0.532 33.105 32.500 0.121 0.000 0.903 144 K HN 0.298 nan 8.250 nan 0.000 0.485 145 G N 3.007 111.868 108.800 0.101 0.000 2.517 145 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.222 145 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.222 145 G C 0.640 175.450 174.900 -0.150 0.000 1.109 145 G CA 1.041 46.132 45.100 -0.016 0.000 0.746 145 G HN 0.672 nan 8.290 nan 0.000 0.576 146 D N 0.581 120.926 120.400 -0.091 0.000 2.144 146 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 146 D C 2.264 178.441 176.300 -0.206 0.000 0.984 146 D CA 0.885 54.814 54.000 -0.118 0.000 0.834 146 D CB 0.039 40.812 40.800 -0.045 0.000 0.955 146 D HN 0.240 nan 8.370 nan 0.000 0.465 147 K N -0.847 119.445 120.400 -0.180 0.000 2.354 147 K HA 0.185 4.504 4.320 -0.000 0.000 0.194 147 K C 0.094 176.568 176.600 -0.209 0.000 1.045 147 K CA 0.043 56.229 56.287 -0.168 0.000 1.026 147 K CB 0.796 33.214 32.500 -0.136 0.000 0.866 147 K HN 0.113 nan 8.250 nan 0.000 0.530 148 C N 1.898 121.044 119.300 -0.258 0.000 3.362 148 C HA 0.329 4.788 4.460 -0.000 0.000 0.276 148 C C 1.111 176.040 174.990 -0.101 0.000 1.102 148 C CA -0.679 58.256 59.018 -0.138 0.000 1.361 148 C CB -1.193 26.489 27.740 -0.095 0.000 1.822 148 C HN 0.482 nan 8.230 nan 0.000 0.538 149 H N 0.734 119.834 119.070 0.049 0.000 2.387 149 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 149 H C 2.229 177.598 175.328 0.069 0.000 1.099 149 H CA 2.301 58.382 56.048 0.053 0.000 1.315 149 H CB 0.269 30.056 29.762 0.043 0.000 1.380 149 H HN 0.590 nan 8.280 nan 0.000 0.513 150 S N 0.090 115.918 115.700 0.215 0.000 2.442 150 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 150 S C 1.718 176.398 174.600 0.132 0.000 1.007 150 S CA 0.871 59.187 58.200 0.193 0.000 0.965 150 S CB -0.004 63.357 63.200 0.268 0.000 0.773 150 S HN 0.327 nan 8.310 nan 0.000 0.504 151 L N 1.094 122.356 121.223 0.066 0.000 2.616 151 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 151 L C -0.066 176.793 176.870 -0.020 0.000 1.110 151 L CA -0.152 54.668 54.840 -0.033 0.000 0.884 151 L CB 0.182 42.155 42.059 -0.144 0.000 1.115 151 L HN 0.057 nan 8.230 nan 0.000 0.481 152 V N 1.677 121.610 119.914 0.030 0.000 2.539 152 V HA 0.065 4.185 4.120 -0.000 0.000 0.300 152 V C 1.442 177.576 176.094 0.067 0.000 1.019 152 V CA 1.430 63.759 62.300 0.049 0.000 1.160 152 V CB -0.076 31.794 31.823 0.079 0.000 0.901 152 V HN 0.681 nan 8.190 nan 0.000 0.481 153 G N 4.131 112.978 108.800 0.078 0.000 2.176 153 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 153 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 153 G C 0.143 175.140 174.900 0.161 0.000 0.979 153 G CA 0.208 45.390 45.100 0.136 0.000 0.641 153 G HN 0.629 nan 8.290 nan 0.000 0.530 154 K N 0.987 121.399 120.400 0.020 0.000 2.164 154 K HA 0.529 4.848 4.320 -0.000 0.000 0.258 154 K C -2.828 173.598 176.600 -0.291 0.000 0.951 154 K CA -2.155 54.065 56.287 -0.112 0.000 0.844 154 K CB 2.046 34.470 32.500 -0.126 0.000 1.099 154 K HN -0.030 nan 8.250 nan 0.000 0.435 155 P HA 0.091 nan 4.420 nan 0.000 0.271 155 P C -1.313 175.734 177.300 -0.422 0.000 1.216 155 P CA -0.327 62.422 63.100 -0.584 0.000 0.771 155 P CB 0.454 31.724 31.700 -0.716 0.000 0.864 156 K N 3.248 123.374 120.400 -0.458 0.000 2.507 156 K HA 0.490 4.809 4.320 -0.000 0.000 0.253 156 K C -0.623 175.739 176.600 -0.397 0.000 0.969 156 K CA -0.117 55.872 56.287 -0.496 0.000 0.908 156 K CB 0.881 32.943 32.500 -0.729 0.000 1.127 156 K HN 0.354 nan 8.250 nan 0.000 0.437 157 I N 3.887 124.122 120.570 -0.559 0.000 2.328 157 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 157 I C -0.867 174.868 176.117 -0.637 0.000 1.012 157 I CA -0.654 60.396 61.300 -0.417 0.000 1.195 157 I CB 0.519 38.261 38.000 -0.429 0.000 1.350 157 I HN 0.377 nan 8.210 nan 0.000 0.464 158 F N 6.925 126.799 119.950 -0.126 0.000 2.388 158 F HA 0.506 5.032 4.527 -0.000 0.000 0.358 158 F C 0.119 175.846 175.800 -0.122 0.000 1.122 158 F CA -0.537 57.382 58.000 -0.136 0.000 1.056 158 F CB 1.051 40.014 39.000 -0.061 0.000 1.155 158 F HN 0.228 nan 8.300 nan 0.000 0.461 159 I N 5.329 125.911 120.570 0.020 0.000 2.312 159 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 159 I C -0.542 175.645 176.117 0.116 0.000 1.008 159 I CA -0.131 61.221 61.300 0.087 0.000 1.226 159 I CB 0.868 38.943 38.000 0.126 0.000 1.371 159 I HN 0.438 nan 8.210 nan 0.000 0.468 160 I N 6.239 126.850 120.570 0.068 0.000 2.411 160 I HA 0.227 4.396 4.170 -0.000 0.000 0.284 160 I C -0.075 176.118 176.117 0.127 0.000 1.012 160 I CA -0.402 60.961 61.300 0.105 0.000 1.119 160 I CB 1.470 39.449 38.000 -0.036 0.000 1.261 160 I HN 0.551 nan 8.210 nan 0.000 0.448 161 Q N 5.678 125.610 119.800 0.221 0.000 2.344 161 Q HA 0.526 4.865 4.340 -0.000 0.000 0.253 161 Q C -0.259 175.862 176.000 0.203 0.000 1.050 161 Q CA -0.511 55.384 55.803 0.153 0.000 0.912 161 Q CB 1.005 29.834 28.738 0.152 0.000 1.258 161 Q HN 0.778 nan 8.270 nan 0.000 0.443 162 A N 3.246 126.139 122.820 0.122 0.000 2.371 162 A HA 0.493 4.812 4.320 -0.000 0.000 0.257 162 A C -0.049 177.620 177.584 0.142 0.000 1.089 162 A CA -0.485 51.626 52.037 0.123 0.000 0.794 162 A CB 0.109 19.154 19.000 0.074 0.000 1.029 162 A HN 0.964 nan 8.150 nan 0.000 0.488 199 T N 2.634 117.096 114.554 -0.152 0.000 3.221 199 T HA 0.485 4.834 4.350 -0.000 0.000 0.246 199 T C -0.600 174.044 174.700 -0.093 0.000 0.952 199 T CA 0.229 62.223 62.100 -0.177 0.000 0.994 199 T CB -0.660 68.003 68.868 -0.342 0.000 1.127 199 T HN 0.390 nan 8.240 nan 0.000 0.549 200 L N 2.410 123.580 121.223 -0.089 0.000 3.096 200 L HA 0.433 4.773 4.340 -0.000 0.000 0.272 200 L C -2.057 174.738 176.870 -0.126 0.000 1.311 200 L CA -1.761 53.022 54.840 -0.095 0.000 0.943 200 L CB -0.703 41.300 42.059 -0.094 0.000 1.348 200 L HN 0.198 nan 8.230 nan 0.000 0.562 201 P HA 0.883 nan 4.420 nan 0.000 0.304 201 P C -1.025 176.126 177.300 -0.250 0.000 1.310 201 P CA -0.678 62.279 63.100 -0.238 0.000 0.796 201 P CB 1.964 33.473 31.700 -0.317 0.000 1.297 202 A N -1.230 121.340 122.820 -0.417 0.000 2.586 202 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 202 A C -0.890 176.339 177.584 -0.592 0.000 1.062 202 A CA -0.034 51.794 52.037 -0.348 0.000 0.666 202 A CB 1.172 20.054 19.000 -0.198 0.000 1.281 202 A HN 1.019 nan 8.150 nan 0.000 0.421 203 G N -1.345 107.310 108.800 -0.243 0.000 2.326 203 G HA2 0.626 4.586 3.960 -0.000 0.000 0.478 203 G HA3 0.626 4.586 3.960 -0.000 0.000 0.478 203 G C -0.379 174.765 174.900 0.407 0.000 1.551 203 G CA 0.050 45.193 45.100 0.071 0.000 0.946 203 G HN 2.264 nan 8.290 nan 0.000 0.671 204 A N 1.291 124.315 122.820 0.339 0.000 2.366 204 A HA 0.656 4.976 4.320 -0.000 0.000 0.272 204 A C 1.026 178.767 177.584 0.262 0.000 1.135 204 A CA 0.928 53.123 52.037 0.263 0.000 0.804 204 A CB 0.110 19.213 19.000 0.172 0.000 1.064 204 A HN 1.665 nan 8.150 nan 0.000 0.499 205 D N -0.529 120.009 120.400 0.230 0.000 3.091 205 D HA -0.156 4.484 4.640 -0.000 0.000 0.216 205 D C -0.653 175.640 176.300 -0.012 0.000 1.129 205 D CA 1.166 55.245 54.000 0.131 0.000 0.913 205 D CB -1.794 39.049 40.800 0.073 0.000 1.101 205 D HN 0.473 nan 8.370 nan 0.000 0.426 206 F N 0.273 120.282 119.950 0.098 0.000 2.385 206 F HA 0.482 5.009 4.527 -0.000 0.000 0.336 206 F C 0.530 176.402 175.800 0.120 0.000 1.100 206 F CA -0.781 57.292 58.000 0.122 0.000 1.116 206 F CB 1.177 40.259 39.000 0.137 0.000 1.166 206 F HN -0.131 nan 8.300 nan 0.000 0.511 207 L N 5.814 127.213 121.223 0.292 0.000 2.372 207 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 207 L C -1.307 175.716 176.870 0.255 0.000 0.989 207 L CA -0.785 54.197 54.840 0.237 0.000 0.841 207 L CB 1.014 43.153 42.059 0.133 0.000 1.225 207 L HN 0.383 nan 8.230 nan 0.000 0.414 208 M N 4.969 124.697 119.600 0.213 0.000 2.101 208 M HA 0.411 4.891 4.480 -0.000 0.000 0.340 208 M C -0.949 175.282 176.300 -0.115 0.000 1.057 208 M CA -0.192 55.112 55.300 0.007 0.000 0.984 208 M CB 0.858 33.426 32.600 -0.053 0.000 1.560 208 M HN 0.512 nan 8.290 nan 0.000 0.435 209 C N 4.521 123.703 119.300 -0.197 0.000 2.319 209 C HA 0.686 5.146 4.460 -0.000 0.000 0.323 209 C C -0.605 174.233 174.990 -0.254 0.000 1.277 209 C CA -0.963 58.039 59.018 -0.027 0.000 1.517 209 C CB -0.219 27.636 27.740 0.192 0.000 2.206 209 C HN 0.716 nan 8.230 nan 0.000 0.486 210 Y N 1.200 121.557 120.300 0.094 0.000 2.352 210 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 210 Y C 1.630 177.269 175.900 -0.436 0.000 0.992 210 Y CA -0.543 57.497 58.100 -0.100 0.000 1.100 210 Y CB 1.443 39.861 38.460 -0.069 0.000 1.192 210 Y HN 0.792 nan 8.280 nan 0.000 0.458 211 S N 1.037 116.385 115.700 -0.586 0.000 2.440 211 S HA -0.082 4.388 4.470 -0.000 0.000 0.240 211 S C 0.449 174.821 174.600 -0.379 0.000 1.014 211 S CA 1.072 58.642 58.200 -1.050 0.000 0.980 211 S CB -0.231 62.676 63.200 -0.488 0.000 0.775 211 S HN 0.548 nan 8.310 nan 0.000 0.499 212 V N -0.187 119.649 119.914 -0.130 0.000 2.903 212 V HA 0.654 4.774 4.120 -0.000 0.000 0.289 212 V C -0.338 175.732 176.094 -0.039 0.000 1.355 212 V CA -0.622 61.658 62.300 -0.033 0.000 0.953 212 V CB 1.198 33.032 31.823 0.020 0.000 1.102 212 V HN 0.603 nan 8.190 nan 0.000 0.435 213 A N 4.263 127.039 122.820 -0.073 0.000 2.366 213 A HA 0.695 5.014 4.320 -0.000 0.000 0.250 213 A C 0.676 178.241 177.584 -0.032 0.000 1.099 213 A CA 0.582 52.542 52.037 -0.129 0.000 0.794 213 A CB 0.195 19.034 19.000 -0.268 0.000 1.056 213 A HN 2.021 nan 8.150 nan 0.000 0.499 214 E N -0.106 120.060 120.200 -0.056 0.000 2.406 214 E HA 0.423 4.773 4.350 -0.000 0.000 0.258 214 E C 1.103 177.777 176.600 0.123 0.000 1.043 214 E CA 0.387 56.782 56.400 -0.008 0.000 0.929 214 E CB -0.974 28.692 29.700 -0.056 0.000 0.969 214 E HN 2.572 nan 8.360 nan 0.000 0.462 215 G N 1.639 110.498 108.800 0.098 0.000 2.256 215 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.272 215 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.272 215 G C -0.190 174.763 174.900 0.089 0.000 1.076 215 G CA 0.514 45.660 45.100 0.076 0.000 0.882 215 G HN 0.712 nan 8.290 nan 0.000 0.497 216 Y N -1.740 118.557 120.300 -0.004 0.000 2.602 216 Y HA 0.624 5.173 4.550 -0.000 0.000 0.342 216 Y C 1.012 176.925 175.900 0.022 0.000 1.029 216 Y CA -0.545 57.562 58.100 0.013 0.000 1.080 216 Y CB 1.024 39.495 38.460 0.018 0.000 1.284 216 Y HN 0.580 nan 8.280 nan 0.000 0.485 217 Y N 0.174 120.563 120.300 0.149 0.000 2.379 217 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 217 Y C 0.362 176.328 175.900 0.110 0.000 1.238 217 Y CA -0.176 57.982 58.100 0.097 0.000 1.405 217 Y CB 0.674 39.177 38.460 0.073 0.000 1.310 217 Y HN 0.493 nan 8.280 nan 0.000 0.569 218 S N 0.676 116.408 115.700 0.052 0.000 2.605 218 S HA 0.547 5.016 4.470 -0.000 0.000 0.308 218 S C -0.456 174.085 174.600 -0.098 0.000 1.113 218 S CA 0.206 58.416 58.200 0.017 0.000 1.049 218 S CB -0.595 62.624 63.200 0.032 0.000 1.001 218 S HN 2.098 nan 8.310 nan 0.000 0.480 219 H N 1.516 120.421 119.070 -0.275 0.000 2.848 219 H HA 0.691 5.247 4.556 -0.000 0.000 0.341 219 H C 1.105 176.175 175.328 -0.430 0.000 1.060 219 H CA 0.140 55.840 56.048 -0.579 0.000 1.444 219 H CB -0.013 28.774 29.762 -1.625 0.000 1.446 219 H HN 1.361 nan 8.280 nan 0.000 0.583 220 R N 2.312 122.636 120.500 -0.294 0.000 2.740 220 R HA 0.169 4.508 4.340 -0.000 0.000 0.263 220 R C 0.536 176.733 176.300 -0.171 0.000 0.997 220 R CA 0.660 56.665 56.100 -0.159 0.000 1.108 220 R CB -0.658 29.585 30.300 -0.095 0.000 0.969 220 R HN 1.048 nan 8.270 nan 0.000 0.431 221 E N 0.307 120.468 120.200 -0.066 0.000 2.413 221 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 221 E C 0.592 177.180 176.600 -0.020 0.000 1.015 221 E CA 1.178 57.560 56.400 -0.030 0.000 0.916 221 E CB 0.793 30.508 29.700 0.026 0.000 0.947 221 E HN 0.876 nan 8.360 nan 0.000 0.440 222 T N 0.004 114.559 114.554 0.002 0.000 2.910 222 T HA 0.300 4.650 4.350 -0.000 0.000 0.287 222 T C 1.029 175.752 174.700 0.039 0.000 1.050 222 T CA -0.277 61.839 62.100 0.027 0.000 1.011 222 T CB 0.882 69.783 68.868 0.056 0.000 1.195 222 T HN 0.440 nan 8.240 nan 0.000 0.540 223 V N 0.216 120.154 119.914 0.041 0.000 2.626 223 V HA 0.064 4.183 4.120 -0.000 0.000 0.252 223 V C 1.578 177.695 176.094 0.037 0.000 1.067 223 V CA 1.959 64.280 62.300 0.036 0.000 1.081 223 V CB -1.340 30.502 31.823 0.032 0.000 0.686 223 V HN 0.824 nan 8.190 nan 0.000 0.468 224 N N 0.526 119.255 118.700 0.049 0.000 2.336 224 N HA 0.474 5.214 4.740 -0.000 0.000 0.189 224 N C 0.496 176.041 175.510 0.058 0.000 1.113 224 N CA 0.893 53.972 53.050 0.050 0.000 0.858 224 N CB 0.857 39.378 38.487 0.057 0.000 0.970 224 N HN 0.953 nan 8.380 nan 0.000 0.471 225 G N -0.890 107.946 108.800 0.060 0.000 2.362 225 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.517 225 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.517 225 G C -1.152 173.799 174.900 0.086 0.000 1.256 225 G CA -0.381 44.756 45.100 0.061 0.000 1.027 225 G HN 0.330 nan 8.290 nan 0.000 0.491 226 S N -0.811 114.952 115.700 0.105 0.000 2.472 226 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 226 S C 0.938 175.705 174.600 0.277 0.000 1.099 226 S CA 0.237 58.516 58.200 0.130 0.000 1.077 226 S CB 1.418 64.680 63.200 0.104 0.000 1.031 226 S HN 0.997 nan 8.310 nan 0.000 0.487 227 W N 1.724 123.079 121.300 0.091 0.000 2.275 227 W HA -0.240 4.420 4.660 -0.000 0.000 0.321 227 W C 2.023 178.611 176.519 0.115 0.000 1.269 227 W CA 1.671 59.072 57.345 0.093 0.000 1.274 227 W CB -1.514 28.009 29.460 0.105 0.000 1.141 227 W HN 1.001 nan 8.180 nan 0.000 0.493 228 Y N 0.264 120.730 120.300 0.277 0.000 2.109 228 Y HA -0.217 4.333 4.550 -0.000 0.000 0.285 228 Y C 2.398 178.367 175.900 0.115 0.000 1.131 228 Y CA 2.016 60.219 58.100 0.173 0.000 1.121 228 Y CB -0.820 37.730 38.460 0.151 0.000 0.987 228 Y HN -0.266 nan 8.280 nan 0.000 0.495 229 I N 0.586 121.249 120.570 0.155 0.000 2.361 229 I HA -0.270 3.900 4.170 -0.000 0.000 0.251 229 I C 2.200 178.301 176.117 -0.028 0.000 1.133 229 I CA 1.210 62.523 61.300 0.021 0.000 1.413 229 I CB -1.436 36.621 38.000 0.096 0.000 1.073 229 I HN 0.403 nan 8.210 nan 0.000 0.424 230 Q N 0.666 120.488 119.800 0.036 0.000 1.993 230 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 230 Q C 1.893 177.868 176.000 -0.041 0.000 0.984 230 Q CA 1.556 57.370 55.803 0.018 0.000 0.837 230 Q CB -0.465 28.320 28.738 0.077 0.000 0.902 230 Q HN 0.493 nan 8.270 nan 0.000 0.423 231 D N 0.714 121.086 120.400 -0.047 0.000 2.117 231 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 231 D C 2.075 178.284 176.300 -0.151 0.000 0.987 231 D CA 0.530 54.478 54.000 -0.087 0.000 0.829 231 D CB -0.222 40.539 40.800 -0.066 0.000 0.961 231 D HN 0.084 nan 8.370 nan 0.000 0.460 232 L N 0.818 121.888 121.223 -0.256 0.000 1.989 232 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 232 L C 2.312 179.060 176.870 -0.203 0.000 1.071 232 L CA 1.688 56.350 54.840 -0.296 0.000 0.749 232 L CB -0.931 40.869 42.059 -0.430 0.000 0.890 232 L HN 0.048 nan 8.230 nan 0.000 0.431 233 C N -0.074 119.124 119.300 -0.170 0.000 2.401 233 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 233 C C 2.712 177.619 174.990 -0.139 0.000 1.233 233 C CA 1.231 60.155 59.018 -0.158 0.000 1.753 233 C CB -0.980 26.695 27.740 -0.108 0.000 2.029 233 C HN 0.705 nan 8.230 nan 0.000 0.478 234 E N 0.171 120.306 120.200 -0.109 0.000 2.023 234 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 234 E C 2.213 178.754 176.600 -0.098 0.000 1.003 234 E CA 1.387 57.730 56.400 -0.095 0.000 0.809 234 E CB -0.141 29.516 29.700 -0.070 0.000 0.755 234 E HN 0.430 nan 8.360 nan 0.000 0.449 235 M N 0.413 119.976 119.600 -0.062 0.000 2.149 235 M HA -0.180 4.299 4.480 -0.000 0.000 0.261 235 M C 2.426 178.711 176.300 -0.024 0.000 1.064 235 M CA 1.237 56.552 55.300 0.025 0.000 1.102 235 M CB -0.926 31.684 32.600 0.017 0.000 1.369 235 M HN 0.249 nan 8.290 nan 0.000 0.408 236 L N -0.706 120.451 121.223 -0.110 0.000 2.056 236 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 236 L C 2.736 179.523 176.870 -0.138 0.000 1.078 236 L CA 1.326 56.083 54.840 -0.138 0.000 0.749 236 L CB -1.400 40.490 42.059 -0.282 0.000 0.901 236 L HN 0.365 nan 8.230 nan 0.000 0.433 237 G N 0.049 108.755 108.800 -0.157 0.000 2.459 237 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 237 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 237 G C 1.713 176.502 174.900 -0.186 0.000 1.183 237 G CA 1.135 46.144 45.100 -0.152 0.000 0.776 237 G HN 0.277 nan 8.290 nan 0.000 0.552 238 K N -1.030 119.198 120.400 -0.287 0.000 2.044 238 K HA 0.054 4.374 4.320 -0.000 0.000 0.204 238 K C 1.530 177.773 176.600 -0.594 0.000 1.049 238 K CA 0.800 56.756 56.287 -0.551 0.000 0.945 238 K CB -0.028 31.960 32.500 -0.853 0.000 0.724 238 K HN 0.433 nan 8.250 nan 0.000 0.440 239 Y N -0.948 119.331 120.300 -0.036 0.000 2.557 239 Y HA 0.314 4.864 4.550 -0.000 0.000 0.247 239 Y C 1.655 177.560 175.900 0.007 0.000 1.164 239 Y CA -0.224 57.867 58.100 -0.015 0.000 1.218 239 Y CB 0.242 38.681 38.460 -0.036 0.000 1.210 239 Y HN 0.124 nan 8.280 nan 0.000 0.529 240 G N 0.913 109.768 108.800 0.093 0.000 2.574 240 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.220 240 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.220 240 G C 1.784 176.795 174.900 0.186 0.000 1.173 240 G CA 1.905 47.074 45.100 0.116 0.000 0.772 240 G HN 0.467 nan 8.290 nan 0.000 0.585 241 S N -0.018 115.769 115.700 0.146 0.000 2.458 241 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 241 S C 2.431 177.144 174.600 0.188 0.000 1.019 241 S CA 1.185 59.488 58.200 0.171 0.000 0.937 241 S CB 0.046 63.345 63.200 0.165 0.000 0.788 241 S HN 0.357 nan 8.310 nan 0.000 0.511 242 S N 2.639 118.461 115.700 0.203 0.000 2.325 242 S HA 0.213 4.683 4.470 -0.000 0.000 0.213 242 S C 0.870 175.609 174.600 0.231 0.000 1.031 242 S CA 0.383 58.730 58.200 0.246 0.000 0.984 242 S CB -0.680 62.673 63.200 0.255 0.000 0.939 242 S HN 0.386 nan 8.310 nan 0.000 0.438 243 L N 2.181 123.489 121.223 0.141 0.000 2.436 243 L HA 0.265 4.605 4.340 -0.000 0.000 0.265 243 L C 0.781 177.482 176.870 -0.282 0.000 1.168 243 L CA -0.488 54.356 54.840 0.007 0.000 0.815 243 L CB 0.179 42.200 42.059 -0.063 0.000 1.109 243 L HN 0.252 nan 8.230 nan 0.000 0.462 244 E N 1.080 120.990 120.200 -0.483 0.000 2.384 244 E HA -0.101 4.249 4.350 -0.000 0.000 0.266 244 E C 0.474 176.882 176.600 -0.319 0.000 1.012 244 E CA 0.112 56.074 56.400 -0.731 0.000 0.901 244 E CB 0.684 30.130 29.700 -0.424 0.000 0.967 244 E HN 0.431 nan 8.360 nan 0.000 0.435 245 F N 3.457 123.159 119.950 -0.413 0.000 2.120 245 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 245 F C 2.444 178.072 175.800 -0.287 0.000 1.095 245 F CA 2.441 60.285 58.000 -0.260 0.000 1.249 245 F CB -0.392 38.488 39.000 -0.199 0.000 0.995 245 F HN 0.622 nan 8.300 nan 0.000 0.480 246 T N -2.874 111.510 114.554 -0.284 0.000 2.915 246 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 246 T C 1.785 176.254 174.700 -0.386 0.000 1.071 246 T CA 1.426 63.215 62.100 -0.518 0.000 1.132 246 T CB -0.561 68.153 68.868 -0.258 0.000 0.878 246 T HN 0.437 nan 8.240 nan 0.000 0.479 247 E N 0.609 120.664 120.200 -0.241 0.000 2.077 247 E HA -0.003 4.347 4.350 -0.000 0.000 0.193 247 E C 2.116 178.569 176.600 -0.243 0.000 0.989 247 E CA 1.032 57.325 56.400 -0.178 0.000 0.800 247 E CB -0.246 29.367 29.700 -0.144 0.000 0.746 247 E HN 0.479 nan 8.360 nan 0.000 0.452 248 L N 0.758 121.780 121.223 -0.336 0.000 2.056 248 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 248 L C 2.169 178.795 176.870 -0.406 0.000 1.078 248 L CA 0.909 55.539 54.840 -0.351 0.000 0.749 248 L CB -0.008 41.838 42.059 -0.355 0.000 0.901 248 L HN 0.137 nan 8.230 nan 0.000 0.433 249 L N -0.880 119.983 121.223 -0.600 0.000 2.083 249 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 249 L C 2.435 179.218 176.870 -0.146 0.000 1.083 249 L CA 1.529 56.075 54.840 -0.490 0.000 0.752 249 L CB -0.896 40.672 42.059 -0.818 0.000 0.899 249 L HN 0.233 nan 8.230 nan 0.000 0.433 250 T N 0.099 114.610 114.554 -0.070 0.000 2.803 250 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 250 T C 1.841 176.538 174.700 -0.004 0.000 1.052 250 T CA 0.985 63.136 62.100 0.085 0.000 1.136 250 T CB -0.104 68.814 68.868 0.082 0.000 0.864 250 T HN 0.031 nan 8.240 nan 0.000 0.467 251 L N 0.817 121.989 121.223 -0.086 0.000 2.093 251 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 251 L C 2.568 179.404 176.870 -0.057 0.000 1.085 251 L CA 1.063 55.850 54.840 -0.088 0.000 0.755 251 L CB -1.253 40.722 42.059 -0.141 0.000 0.904 251 L HN 0.160 nan 8.230 nan 0.000 0.435 252 V N -0.125 119.745 119.914 -0.073 0.000 2.407 252 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 252 V C 2.328 178.446 176.094 0.039 0.000 1.055 252 V CA 1.347 63.614 62.300 -0.055 0.000 1.049 252 V CB -0.626 31.114 31.823 -0.138 0.000 0.662 252 V HN 0.444 nan 8.190 nan 0.000 0.455 253 N N 0.345 119.093 118.700 0.081 0.000 2.036 253 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 253 N C 1.984 177.528 175.510 0.056 0.000 1.037 253 N CA 1.844 54.956 53.050 0.104 0.000 0.855 253 N CB -0.433 38.120 38.487 0.110 0.000 1.033 253 N HN 0.415 nan 8.380 nan 0.000 0.423 254 R N 0.936 121.451 120.500 0.024 0.000 2.075 254 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 254 R C 1.981 178.275 176.300 -0.009 0.000 1.126 254 R CA 1.054 57.156 56.100 0.004 0.000 0.963 254 R CB 0.077 30.370 30.300 -0.011 0.000 0.858 254 R HN 0.096 nan 8.270 nan 0.000 0.435 255 K N 0.032 120.421 120.400 -0.018 0.000 2.009 255 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 255 K C 1.982 178.548 176.600 -0.057 0.000 1.049 255 K CA 1.706 57.967 56.287 -0.044 0.000 0.929 255 K CB -0.248 32.223 32.500 -0.047 0.000 0.714 255 K HN 0.092 nan 8.250 nan 0.000 0.440 256 V N 1.071 120.987 119.914 0.004 0.000 2.427 256 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 256 V C 2.535 178.658 176.094 0.048 0.000 1.051 256 V CA 2.054 64.384 62.300 0.050 0.000 1.048 256 V CB -0.471 31.483 31.823 0.219 0.000 0.666 256 V HN 0.441 nan 8.190 nan 0.000 0.456 257 S N -0.420 115.314 115.700 0.058 0.000 2.399 257 S HA -0.283 4.187 4.470 -0.000 0.000 0.231 257 S C 1.940 176.553 174.600 0.021 0.000 1.022 257 S CA 1.820 60.057 58.200 0.062 0.000 0.983 257 S CB -0.312 62.916 63.200 0.047 0.000 0.803 257 S HN 0.677 nan 8.310 nan 0.000 0.480 258 Q N 0.167 119.950 119.800 -0.028 0.000 2.472 258 Q HA 0.175 4.515 4.340 -0.000 0.000 0.208 258 Q C 0.931 176.854 176.000 -0.128 0.000 0.958 258 Q CA 0.087 55.856 55.803 -0.056 0.000 0.932 258 Q CB 0.211 28.916 28.738 -0.056 0.000 1.007 258 Q HN 0.410 nan 8.270 nan 0.000 0.508 268 S N -1.381 114.342 115.700 0.037 0.000 2.579 268 S HA 0.922 5.392 4.470 -0.000 0.000 0.272 268 S C 0.690 175.308 174.600 0.029 0.000 1.141 268 S CA 0.608 58.827 58.200 0.032 0.000 0.843 268 S CB 1.247 64.461 63.200 0.024 0.000 1.122 268 S HN 1.870 nan 8.310 nan 0.000 0.468 269 A N -1.632 121.205 122.820 0.028 0.000 2.952 269 A HA 0.277 4.597 4.320 -0.000 0.000 0.252 269 A C 0.729 178.332 177.584 0.031 0.000 1.323 269 A CA 1.410 53.462 52.037 0.025 0.000 0.957 269 A CB -2.522 16.489 19.000 0.018 0.000 1.130 269 A HN 2.698 nan 8.150 nan 0.000 0.799 270 I N -2.056 118.540 120.570 0.044 0.000 2.499 270 I HA 0.836 5.006 4.170 -0.000 0.000 0.288 270 I C 0.982 177.140 176.117 0.069 0.000 1.048 270 I CA 0.162 61.497 61.300 0.059 0.000 1.062 270 I CB 1.475 39.521 38.000 0.076 0.000 1.238 270 I HN 1.354 nan 8.210 nan 0.000 0.426 271 G N 2.924 111.762 108.800 0.063 0.000 3.443 271 G HA2 0.600 4.560 3.960 -0.000 0.000 0.252 271 G HA3 0.600 4.560 3.960 -0.000 0.000 0.252 271 G C 0.603 175.548 174.900 0.074 0.000 1.015 271 G CA 0.881 46.019 45.100 0.063 0.000 0.891 271 G HN 1.298 nan 8.290 nan 0.000 0.510 272 K N 0.207 120.657 120.400 0.084 0.000 2.138 272 K HA 0.793 5.113 4.320 -0.000 0.000 0.251 272 K C 0.048 176.740 176.600 0.154 0.000 1.015 272 K CA 0.247 56.590 56.287 0.093 0.000 0.917 272 K CB 0.019 32.560 32.500 0.068 0.000 1.021 272 K HN 0.767 nan 8.250 nan 0.000 0.485 273 K N 0.894 121.398 120.400 0.174 0.000 2.267 273 K HA 0.605 4.924 4.320 -0.000 0.000 0.246 273 K C -0.336 176.439 176.600 0.292 0.000 0.954 273 K CA -0.516 55.907 56.287 0.228 0.000 0.824 273 K CB 1.449 34.069 32.500 0.199 0.000 1.167 273 K HN 0.868 nan 8.250 nan 0.000 0.431 274 Q N 1.129 121.111 119.800 0.304 0.000 2.325 274 Q HA 0.560 4.900 4.340 -0.000 0.000 0.262 274 Q C -1.392 174.722 176.000 0.190 0.000 0.968 274 Q CA -0.687 55.288 55.803 0.286 0.000 0.877 274 Q CB 1.534 30.471 28.738 0.332 0.000 1.253 274 Q HN 0.421 nan 8.270 nan 0.000 0.448 275 V N 6.671 126.628 119.914 0.072 0.000 2.313 275 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 275 V C -2.185 173.864 176.094 -0.075 0.000 1.017 275 V CA -1.828 60.420 62.300 -0.086 0.000 0.823 275 V CB 0.719 32.322 31.823 -0.367 0.000 1.010 275 V HN 0.818 nan 8.190 nan 0.000 0.443 276 P HA 0.343 nan 4.420 nan 0.000 0.274 276 P C -0.495 176.846 177.300 0.068 0.000 1.260 276 P CA -0.353 62.794 63.100 0.077 0.000 0.793 276 P CB 0.749 32.620 31.700 0.284 0.000 1.048 277 C N 1.139 120.526 119.300 0.146 0.000 3.086 277 C HA 0.819 5.279 4.460 -0.000 0.000 0.311 277 C C -1.603 173.582 174.990 0.324 0.000 1.260 277 C CA -0.441 58.657 59.018 0.134 0.000 1.426 277 C CB -0.104 27.682 27.740 0.076 0.000 1.826 277 C HN 0.586 nan 8.230 nan 0.000 0.474 278 F N 2.404 122.449 119.950 0.158 0.000 2.588 278 F HA 0.874 5.400 4.527 -0.000 0.000 0.310 278 F C -0.388 175.508 175.800 0.160 0.000 1.082 278 F CA -0.850 57.247 58.000 0.162 0.000 0.929 278 F CB 1.148 40.215 39.000 0.110 0.000 1.254 278 F HN 0.767 nan 8.300 nan 0.000 0.455 279 A N 2.133 125.154 122.820 0.334 0.000 2.273 279 A HA 0.641 4.960 4.320 -0.000 0.000 0.315 279 A C -0.694 177.071 177.584 0.302 0.000 1.256 279 A CA -0.623 51.554 52.037 0.233 0.000 0.851 279 A CB 0.861 20.001 19.000 0.233 0.000 1.172 279 A HN 0.886 nan 8.150 nan 0.000 0.508 280 S N 2.335 118.204 115.700 0.283 0.000 2.437 280 S HA 0.563 5.033 4.470 -0.000 0.000 0.305 280 S C 0.183 174.907 174.600 0.207 0.000 1.109 280 S CA -0.440 57.930 58.200 0.284 0.000 1.099 280 S CB 0.304 63.697 63.200 0.322 0.000 1.004 280 S HN 0.616 nan 8.310 nan 0.000 0.475 281 M N 5.196 124.928 119.600 0.220 0.000 2.685 281 M HA 0.368 4.848 4.480 -0.000 0.000 0.355 281 M C -0.774 175.656 176.300 0.216 0.000 1.197 281 M CA -0.036 55.384 55.300 0.199 0.000 0.947 281 M CB 0.289 33.018 32.600 0.216 0.000 1.346 281 M HN 0.428 nan 8.290 nan 0.000 0.516 282 L N -0.108 121.250 121.223 0.224 0.000 2.417 282 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 282 L C 1.421 178.421 176.870 0.217 0.000 1.158 282 L CA -0.058 54.952 54.840 0.282 0.000 0.819 282 L CB 1.043 43.285 42.059 0.305 0.000 1.112 282 L HN 0.357 nan 8.230 nan 0.000 0.458 283 T N -2.338 112.336 114.554 0.199 0.000 2.985 283 T HA 0.250 4.600 4.350 -0.000 0.000 0.254 283 T C 0.559 175.173 174.700 -0.143 0.000 1.021 283 T CA -0.118 61.994 62.100 0.020 0.000 0.957 283 T CB 0.419 69.293 68.868 0.009 0.000 1.047 283 T HN 0.477 nan 8.240 nan 0.000 0.511 284 K N 0.269 120.473 120.400 -0.326 0.000 2.263 284 K HA 0.592 4.912 4.320 -0.000 0.000 0.249 284 K C -0.919 175.614 176.600 -0.112 0.000 1.076 284 K CA -1.064 54.977 56.287 -0.410 0.000 0.884 284 K CB 1.724 33.678 32.500 -0.910 0.000 1.394 284 K HN -0.078 nan 8.250 nan 0.000 0.476 285 K N 1.014 121.384 120.400 -0.049 0.000 2.154 285 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 285 K C -0.764 175.912 176.600 0.125 0.000 1.008 285 K CA -0.420 55.903 56.287 0.060 0.000 0.937 285 K CB 0.645 33.201 32.500 0.093 0.000 1.002 285 K HN 0.281 nan 8.250 nan 0.000 0.469 286 L N 3.288 124.499 121.223 -0.019 0.000 2.342 286 L HA 0.333 4.673 4.340 -0.000 0.000 0.276 286 L C -1.349 175.206 176.870 -0.524 0.000 0.997 286 L CA -0.532 54.185 54.840 -0.204 0.000 0.838 286 L CB 0.890 42.804 42.059 -0.242 0.000 1.224 286 L HN 0.740 nan 8.230 nan 0.000 0.416 287 H N 3.555 122.304 119.070 -0.535 0.000 2.679 287 H HA 0.365 4.921 4.556 -0.000 0.000 0.360 287 H C -0.949 173.924 175.328 -0.759 0.000 1.105 287 H CA -0.201 55.421 56.048 -0.709 0.000 1.196 287 H CB 1.887 31.091 29.762 -0.929 0.000 1.636 287 H HN 0.362 nan 8.280 nan 0.000 0.531 288 F N 3.337 123.170 119.950 -0.195 0.000 2.732 288 F HA 0.246 4.773 4.527 -0.000 0.000 0.312 288 F C -0.548 175.219 175.800 -0.055 0.000 1.240 288 F CA -0.820 57.123 58.000 -0.096 0.000 1.211 288 F CB -0.676 38.306 39.000 -0.030 0.000 1.331 288 F HN 0.365 nan 8.300 nan 0.000 0.537 289 F N 1.370 121.443 119.950 0.206 0.000 2.553 289 F HA 0.235 4.762 4.527 -0.000 0.000 0.356 289 F C -1.480 174.379 175.800 0.097 0.000 1.142 289 F CA -2.392 55.681 58.000 0.122 0.000 1.322 289 F CB -0.469 38.563 39.000 0.053 0.000 1.126 289 F HN 0.068 nan 8.300 nan 0.000 0.599 290 P HA 0.088 nan 4.420 nan 0.000 0.267 290 P C -0.741 176.625 177.300 0.110 0.000 1.200 290 P CA -0.183 62.999 63.100 0.137 0.000 0.772 290 P CB 0.553 32.314 31.700 0.102 0.000 0.855 291 K N 0.000 120.439 120.400 0.064 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 291 K CA 0.000 56.316 56.287 0.048 0.000 0.838 291 K CB 0.000 32.516 32.500 0.027 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543