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 2wll_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVDXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXVIA YGMPASVWRD DATA SEQUENCE LYYWALKVSW PVFFASLAAL FVVNNTLFAL LYQLGDAPIA NQSPPGFVGA DATA SEQUENCE FFFSVETLAT VGYGDMHPQT VYAHAIATLE IFVGMSGIAL STGLVFARFA DATA SEQUENCE RPRAKIMFAR HAIVRPFNGR MTLMVRAANA RQNVIAEARA KMRLMRRREX DATA SEQUENCE XXXXXLMKLH DLKLVRNEHP IFLLGWNMMH VIDESSPLFG ETPESLAEGR DATA SEQUENCE AMLLVMIEGS DETTAQVMQA RHAWEHDDIR WHHRYVDLMX XXXXXTHIDY DATA SEQUENCE TRFNDTEPV 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 N N 1.184 119.884 118.700 -0.001 0.000 2.240 2 N HA 1.112 5.852 4.740 0.000 0.000 0.302 2 N C 0.243 175.753 175.510 -0.001 0.000 1.106 2 N CA 0.044 53.093 53.050 -0.001 0.000 0.778 2 N CB 1.511 39.997 38.487 -0.001 0.000 1.431 2 N HN 2.428 nan 8.380 nan 0.000 0.479 3 V N -1.183 118.731 119.914 -0.001 0.000 3.843 3 V HA 0.629 4.749 4.120 0.000 0.000 0.289 3 V C 0.858 176.952 176.094 -0.001 0.000 1.065 3 V CA 1.235 63.534 62.300 -0.001 0.000 1.079 3 V CB -0.302 31.520 31.823 -0.001 0.000 1.192 3 V HN 1.657 nan 8.190 nan 0.000 0.464 39 I N 0.031 120.582 120.570 -0.031 0.000 2.913 39 I HA 0.859 5.029 4.170 0.000 0.000 0.302 39 I C -0.220 175.824 176.117 -0.120 0.000 1.246 39 I CA -0.525 60.718 61.300 -0.095 0.000 1.010 39 I CB 2.005 39.953 38.000 -0.086 0.000 1.259 39 I HN 1.646 nan 8.210 nan 0.000 0.434 40 A N 5.027 127.693 122.820 -0.258 0.000 2.330 40 A HA 0.860 5.180 4.320 0.000 0.000 0.329 40 A C -2.025 175.292 177.584 -0.445 0.000 1.135 40 A CA -0.252 51.659 52.037 -0.209 0.000 0.817 40 A CB 1.163 20.075 19.000 -0.146 0.000 1.269 40 A HN 0.633 nan 8.150 nan 0.000 0.469 41 Y N -1.014 119.274 120.300 -0.021 0.000 2.441 41 Y HA 0.528 5.078 4.550 0.000 0.000 0.334 41 Y C 0.745 176.635 175.900 -0.017 0.000 1.061 41 Y CA 0.198 58.287 58.100 -0.018 0.000 1.032 41 Y CB 2.659 41.111 38.460 -0.014 0.000 1.266 41 Y HN 1.472 nan 8.280 nan 0.000 0.441 42 G N 1.776 110.662 108.800 0.144 0.000 2.175 42 G HA2 -0.187 3.773 3.960 0.000 0.000 0.182 42 G HA3 -0.187 3.773 3.960 0.000 0.000 0.182 42 G C -0.170 174.748 174.900 0.030 0.000 1.003 42 G CA -0.602 44.544 45.100 0.077 0.000 0.666 42 G HN 0.460 nan 8.290 nan 0.000 0.506 43 M N 0.416 120.019 119.600 0.005 0.000 2.255 43 M HA 0.338 4.818 4.480 0.000 0.000 0.336 43 M C -0.196 176.097 176.300 -0.013 0.000 1.135 43 M CA -1.451 53.837 55.300 -0.020 0.000 1.145 43 M CB 0.418 32.984 32.600 -0.056 0.000 1.473 43 M HN 0.007 nan 8.290 nan 0.000 0.462 44 P HA -0.036 nan 4.420 nan 0.000 0.199 44 P C -0.481 176.813 177.300 -0.010 0.000 1.118 44 P CA 1.197 64.294 63.100 -0.006 0.000 0.913 44 P CB -0.012 31.685 31.700 -0.004 0.000 0.738 45 A N -0.669 122.141 122.820 -0.016 0.000 2.734 45 A HA -0.020 4.300 4.320 0.000 0.000 0.294 45 A C 0.563 178.145 177.584 -0.003 0.000 1.455 45 A CA 0.234 52.258 52.037 -0.022 0.000 0.730 45 A CB -2.509 16.467 19.000 -0.040 0.000 1.077 45 A HN 0.465 nan 8.150 nan 0.000 0.448 46 S N -0.428 115.284 115.700 0.020 0.000 2.560 46 S HA 0.367 4.837 4.470 0.000 0.000 0.284 46 S C 1.384 175.999 174.600 0.024 0.000 1.327 46 S CA -0.012 58.206 58.200 0.031 0.000 1.055 46 S CB 1.687 64.944 63.200 0.095 0.000 0.868 46 S HN 1.767 nan 8.310 nan 0.000 0.506 47 V N 3.683 123.558 119.914 -0.065 0.000 2.392 47 V HA -0.147 3.973 4.120 0.000 0.000 0.249 47 V C 1.656 177.750 176.094 0.000 0.000 1.059 47 V CA 1.654 63.897 62.300 -0.096 0.000 1.051 47 V CB -1.000 30.671 31.823 -0.253 0.000 0.658 47 V HN 0.972 nan 8.190 nan 0.000 0.455 48 W N 0.303 121.641 121.300 0.063 0.000 2.304 48 W HA -0.210 4.450 4.660 0.000 0.000 0.328 48 W C 2.854 179.433 176.519 0.099 0.000 1.242 48 W CA 1.775 59.164 57.345 0.073 0.000 1.243 48 W CB -0.477 29.009 29.460 0.043 0.000 1.170 48 W HN 0.050 nan 8.180 nan 0.000 0.460 49 R N 0.052 120.753 120.500 0.335 0.000 2.117 49 R HA -0.190 4.150 4.340 0.000 0.000 0.243 49 R C 1.559 177.999 176.300 0.233 0.000 1.143 49 R CA 1.800 58.036 56.100 0.227 0.000 0.968 49 R CB -0.689 29.688 30.300 0.128 0.000 0.863 49 R HN 0.233 nan 8.270 nan 0.000 0.444 50 D N 0.621 121.126 120.400 0.175 0.000 2.144 50 D HA -0.133 4.507 4.640 0.000 0.000 0.199 50 D C 1.822 178.289 176.300 0.279 0.000 0.984 50 D CA 0.759 54.838 54.000 0.131 0.000 0.834 50 D CB -0.110 40.757 40.800 0.113 0.000 0.955 50 D HN 0.059 nan 8.370 nan 0.000 0.465 51 L N -0.001 121.422 121.223 0.334 0.000 2.027 51 L HA -0.164 4.176 4.340 0.000 0.000 0.206 51 L C 2.216 179.307 176.870 0.369 0.000 1.074 51 L CA 1.501 56.571 54.840 0.383 0.000 0.745 51 L CB -0.961 41.307 42.059 0.348 0.000 0.898 51 L HN 0.015 nan 8.230 nan 0.000 0.433 52 Y N -1.168 119.264 120.300 0.220 0.000 2.165 52 Y HA -0.367 4.183 4.550 0.000 0.000 0.286 52 Y C 2.581 178.541 175.900 0.100 0.000 1.155 52 Y CA 2.180 60.369 58.100 0.148 0.000 1.164 52 Y CB -0.745 37.782 38.460 0.112 0.000 0.978 52 Y HN 0.394 nan 8.280 nan 0.000 0.513 53 Y N -0.889 119.417 120.300 0.010 0.000 2.114 53 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 53 Y C 1.852 177.567 175.900 -0.308 0.000 1.165 53 Y CA 2.197 60.157 58.100 -0.233 0.000 1.148 53 Y CB -0.871 37.374 38.460 -0.359 0.000 0.972 53 Y HN 0.227 nan 8.280 nan 0.000 0.504 54 W N -0.364 121.000 121.300 0.107 0.000 2.436 54 W HA -0.054 4.606 4.660 0.000 0.000 0.284 54 W C 2.632 179.083 176.519 -0.113 0.000 1.225 54 W CA 0.973 58.318 57.345 -0.001 0.000 1.271 54 W CB -0.571 28.942 29.460 0.089 0.000 1.114 54 W HN 0.118 nan 8.180 nan 0.000 0.559 55 A N 0.099 122.973 122.820 0.089 0.000 2.084 55 A HA -0.162 4.158 4.320 0.000 0.000 0.221 55 A C 1.848 179.309 177.584 -0.206 0.000 1.161 55 A CA 1.448 53.500 52.037 0.024 0.000 0.653 55 A CB -0.649 18.346 19.000 -0.007 0.000 0.802 55 A HN 0.391 nan 8.150 nan 0.000 0.457 56 L N -2.219 118.761 121.223 -0.406 0.000 2.425 56 L HA 0.075 4.415 4.340 0.000 0.000 0.215 56 L C 2.953 179.545 176.870 -0.464 0.000 1.065 56 L CA 0.809 55.334 54.840 -0.525 0.000 0.842 56 L CB -0.255 41.443 42.059 -0.601 0.000 1.033 56 L HN 0.370 nan 8.230 nan 0.000 0.474 57 K N 0.505 120.647 120.400 -0.430 0.000 2.155 57 K HA 0.093 4.413 4.320 0.000 0.000 0.203 57 K C 1.026 177.550 176.600 -0.126 0.000 1.052 57 K CA 0.673 56.764 56.287 -0.327 0.000 0.948 57 K CB -0.881 31.376 32.500 -0.405 0.000 0.728 57 K HN 0.051 nan 8.250 nan 0.000 0.448 58 V N 2.432 122.323 119.914 -0.038 0.000 3.139 58 V HA 0.103 4.223 4.120 0.000 0.000 0.307 58 V C 1.009 177.034 176.094 -0.115 0.000 1.095 58 V CA 0.085 62.390 62.300 0.008 0.000 1.160 58 V CB 1.378 33.253 31.823 0.087 0.000 1.003 58 V HN 0.710 nan 8.190 nan 0.000 0.489 59 S N 1.956 117.634 115.700 -0.038 0.000 2.601 59 S HA 0.181 4.651 4.470 0.000 0.000 0.271 59 S C 0.549 175.185 174.600 0.059 0.000 1.305 59 S CA -0.518 57.658 58.200 -0.041 0.000 1.022 59 S CB 0.405 63.632 63.200 0.046 0.000 0.940 59 S HN 0.687 nan 8.310 nan 0.000 0.525 60 W N 1.536 122.874 121.300 0.064 0.000 2.298 60 W HA -0.097 4.563 4.660 0.000 0.000 0.328 60 W C -0.913 175.775 176.519 0.281 0.000 1.259 60 W CA 1.607 59.035 57.345 0.140 0.000 1.251 60 W CB -1.685 27.875 29.460 0.166 0.000 1.161 60 W HN 0.602 nan 8.180 nan 0.000 0.466 61 P HA -0.237 nan 4.420 nan 0.000 0.215 61 P C 1.467 178.972 177.300 0.341 0.000 1.163 61 P CA 2.315 65.645 63.100 0.384 0.000 0.894 61 P CB -0.398 31.444 31.700 0.237 0.000 0.791 62 V N -1.416 118.648 119.914 0.249 0.000 2.568 62 V HA -0.242 3.878 4.120 0.000 0.000 0.253 62 V C 2.159 178.367 176.094 0.191 0.000 1.072 62 V CA 1.517 63.921 62.300 0.175 0.000 1.084 62 V CB -1.392 30.497 31.823 0.111 0.000 0.676 62 V HN 0.008 nan 8.190 nan 0.000 0.469 63 F N 0.786 120.779 119.950 0.072 0.000 2.046 63 F HA -0.167 4.360 4.527 0.000 0.000 0.297 63 F C 2.052 177.815 175.800 -0.061 0.000 1.123 63 F CA 1.686 59.654 58.000 -0.053 0.000 1.199 63 F CB -0.520 38.407 39.000 -0.123 0.000 0.972 63 F HN 0.136 nan 8.300 nan 0.000 0.474 64 F N 0.256 120.323 119.950 0.195 0.000 2.084 64 F HA -0.078 4.449 4.527 0.000 0.000 0.296 64 F C 2.646 178.441 175.800 -0.009 0.000 1.111 64 F CA 1.221 59.239 58.000 0.030 0.000 1.224 64 F CB -1.343 37.724 39.000 0.113 0.000 0.991 64 F HN 0.054 nan 8.300 nan 0.000 0.471 65 A N -0.731 122.230 122.820 0.233 0.000 1.927 65 A HA -0.298 4.022 4.320 0.000 0.000 0.220 65 A C 2.335 179.965 177.584 0.077 0.000 1.185 65 A CA 2.342 54.462 52.037 0.139 0.000 0.639 65 A CB -1.351 17.722 19.000 0.122 0.000 0.820 65 A HN 0.355 nan 8.150 nan 0.000 0.451 66 S N -0.792 114.923 115.700 0.024 0.000 2.356 66 S HA -0.098 4.372 4.470 0.000 0.000 0.223 66 S C 1.913 176.489 174.600 -0.040 0.000 1.032 66 S CA 1.426 59.611 58.200 -0.025 0.000 1.005 66 S CB -0.459 62.697 63.200 -0.073 0.000 0.867 66 S HN 0.507 nan 8.310 nan 0.000 0.449 67 L N 0.941 122.096 121.223 -0.113 0.000 2.017 67 L HA -0.133 4.207 4.340 0.000 0.000 0.208 67 L C 2.865 179.788 176.870 0.089 0.000 1.073 67 L CA 1.254 56.054 54.840 -0.067 0.000 0.745 67 L CB -0.888 41.078 42.059 -0.154 0.000 0.894 67 L HN 0.391 nan 8.230 nan 0.000 0.432 68 A N 0.405 123.294 122.820 0.114 0.000 1.852 68 A HA -0.326 3.994 4.320 0.000 0.000 0.217 68 A C 2.483 180.196 177.584 0.215 0.000 1.215 68 A CA 2.384 54.536 52.037 0.193 0.000 0.641 68 A CB -1.149 17.944 19.000 0.154 0.000 0.838 68 A HN 0.437 nan 8.150 nan 0.000 0.450 69 A N -1.649 121.252 122.820 0.136 0.000 2.084 69 A HA -0.068 4.252 4.320 0.000 0.000 0.221 69 A C 2.016 179.668 177.584 0.113 0.000 1.161 69 A CA 1.914 54.017 52.037 0.110 0.000 0.653 69 A CB -0.428 18.614 19.000 0.069 0.000 0.802 69 A HN 0.629 nan 8.150 nan 0.000 0.457 70 L N -2.463 118.835 121.223 0.125 0.000 2.354 70 L HA 0.213 4.553 4.340 0.000 0.000 0.212 70 L C 1.879 178.859 176.870 0.183 0.000 1.091 70 L CA 1.108 56.022 54.840 0.123 0.000 0.828 70 L CB -0.873 41.239 42.059 0.088 0.000 0.973 70 L HN 0.423 nan 8.230 nan 0.000 0.461 71 F N -0.570 119.414 119.950 0.057 0.000 2.098 71 F HA -0.125 4.402 4.527 0.000 0.000 0.294 71 F C 2.212 178.072 175.800 0.100 0.000 1.107 71 F CA 1.846 59.883 58.000 0.061 0.000 1.234 71 F CB -0.602 38.428 39.000 0.050 0.000 1.002 71 F HN -0.116 nan 8.300 nan 0.000 0.472 72 V N 0.081 120.052 119.914 0.096 0.000 2.231 72 V HA -0.349 3.771 4.120 0.000 0.000 0.248 72 V C 2.506 178.653 176.094 0.089 0.000 1.054 72 V CA 1.931 64.279 62.300 0.080 0.000 1.015 72 V CB -1.215 30.705 31.823 0.162 0.000 0.638 72 V HN 0.287 nan 8.190 nan 0.000 0.444 73 V N 0.540 120.510 119.914 0.092 0.000 2.317 73 V HA -0.340 3.780 4.120 0.000 0.000 0.251 73 V C 2.375 178.525 176.094 0.094 0.000 1.065 73 V CA 2.583 64.937 62.300 0.090 0.000 1.049 73 V CB -0.991 30.879 31.823 0.077 0.000 0.651 73 V HN 0.608 nan 8.190 nan 0.000 0.450 74 N N 0.094 118.836 118.700 0.069 0.000 2.244 74 N HA -0.115 4.625 4.740 0.000 0.000 0.183 74 N C 1.588 177.188 175.510 0.149 0.000 1.016 74 N CA 1.258 54.374 53.050 0.110 0.000 0.866 74 N CB -0.264 38.284 38.487 0.102 0.000 0.980 74 N HN 0.472 nan 8.380 nan 0.000 0.430 75 N N -0.667 118.023 118.700 -0.016 0.000 2.148 75 N HA -0.028 4.712 4.740 0.000 0.000 0.186 75 N C 1.483 177.148 175.510 0.258 0.000 1.031 75 N CA 1.164 54.193 53.050 -0.035 0.000 0.848 75 N CB -0.937 37.206 38.487 -0.575 0.000 1.005 75 N HN 0.144 nan 8.380 nan 0.000 0.427 76 T N 2.044 116.836 114.554 0.396 0.000 2.684 76 T HA -0.201 4.149 4.350 0.000 0.000 0.267 76 T C 1.900 176.787 174.700 0.312 0.000 1.032 76 T CA 1.220 63.572 62.100 0.420 0.000 1.155 76 T CB -0.445 68.576 68.868 0.256 0.000 0.857 76 T HN 0.116 nan 8.240 nan 0.000 0.457 77 L N -0.214 121.123 121.223 0.190 0.000 2.056 77 L HA 0.089 4.429 4.340 0.000 0.000 0.207 77 L C 1.978 178.850 176.870 0.004 0.000 1.078 77 L CA 1.692 56.566 54.840 0.056 0.000 0.749 77 L CB -0.604 41.431 42.059 -0.041 0.000 0.901 77 L HN 0.214 nan 8.230 nan 0.000 0.433 78 F N -0.659 119.343 119.950 0.086 0.000 2.234 78 F HA 0.003 4.530 4.527 0.000 0.000 0.296 78 F C 2.448 178.376 175.800 0.213 0.000 1.089 78 F CA 1.004 59.034 58.000 0.050 0.000 1.343 78 F CB -0.773 38.245 39.000 0.030 0.000 1.040 78 F HN 0.159 nan 8.300 nan 0.000 0.498 79 A N 0.520 123.639 122.820 0.497 0.000 1.883 79 A HA -0.185 4.135 4.320 0.000 0.000 0.217 79 A C 2.232 180.130 177.584 0.524 0.000 1.186 79 A CA 1.623 53.970 52.037 0.517 0.000 0.624 79 A CB -1.130 18.077 19.000 0.344 0.000 0.822 79 A HN 0.372 nan 8.150 nan 0.000 0.444 80 L N -1.374 120.121 121.223 0.453 0.000 2.012 80 L HA -0.192 4.148 4.340 0.000 0.000 0.210 80 L C 2.560 179.558 176.870 0.214 0.000 1.073 80 L CA 1.338 56.358 54.840 0.299 0.000 0.748 80 L CB -0.644 41.512 42.059 0.161 0.000 0.891 80 L HN 0.419 nan 8.230 nan 0.000 0.431 81 L N -1.126 120.173 121.223 0.127 0.000 2.187 81 L HA -0.253 4.087 4.340 0.000 0.000 0.213 81 L C 2.243 179.194 176.870 0.135 0.000 1.100 81 L CA 1.766 56.631 54.840 0.041 0.000 0.765 81 L CB -0.509 41.449 42.059 -0.168 0.000 0.904 81 L HN 0.125 nan 8.230 nan 0.000 0.437 82 Y N -1.418 119.042 120.300 0.266 0.000 2.206 82 Y HA -0.181 4.369 4.550 0.000 0.000 0.292 82 Y C 2.560 178.612 175.900 0.253 0.000 1.123 82 Y CA 0.885 59.156 58.100 0.285 0.000 1.142 82 Y CB -0.080 38.522 38.460 0.237 0.000 1.006 82 Y HN 0.155 nan 8.280 nan 0.000 0.518 83 Q N 0.448 120.472 119.800 0.373 0.000 2.297 83 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 83 Q C 2.276 178.371 176.000 0.158 0.000 0.981 83 Q CA 1.118 57.069 55.803 0.245 0.000 0.876 83 Q CB -0.565 28.313 28.738 0.233 0.000 0.921 83 Q HN 0.604 nan 8.270 nan 0.000 0.446 84 L N -0.399 120.915 121.223 0.152 0.000 2.013 84 L HA -0.157 4.183 4.340 0.000 0.000 0.212 84 L C 1.304 178.131 176.870 -0.072 0.000 1.073 84 L CA 1.238 56.100 54.840 0.037 0.000 0.753 84 L CB -0.698 41.387 42.059 0.043 0.000 0.890 84 L HN 0.150 nan 8.230 nan 0.000 0.432 85 G N -0.426 108.323 108.800 -0.084 0.000 2.335 85 G HA2 0.328 4.288 3.960 0.000 0.000 0.316 85 G HA3 0.328 4.288 3.960 0.000 0.000 0.316 85 G C -0.984 173.932 174.900 0.026 0.000 1.129 85 G CA -0.570 44.435 45.100 -0.159 0.000 0.899 85 G HN -0.066 nan 8.290 nan 0.000 0.448 86 D N 1.096 121.497 120.400 0.001 0.000 2.357 86 D HA 0.401 5.041 4.640 0.000 0.000 0.242 86 D C 1.021 177.345 176.300 0.039 0.000 1.153 86 D CA 1.125 55.142 54.000 0.028 0.000 0.918 86 D CB 1.282 42.088 40.800 0.011 0.000 1.181 86 D HN 0.924 nan 8.370 nan 0.000 0.435 87 A N 1.498 124.336 122.820 0.031 0.000 2.667 87 A HA -0.136 4.184 4.320 0.000 0.000 0.298 87 A C -1.763 175.836 177.584 0.025 0.000 1.483 87 A CA 0.231 52.278 52.037 0.017 0.000 0.738 87 A CB -1.657 17.353 19.000 0.017 0.000 1.067 87 A HN 0.427 nan 8.150 nan 0.000 0.451 88 P HA 0.245 nan 4.420 nan 0.000 0.209 88 P C 1.100 178.307 177.300 -0.156 0.000 1.203 88 P CA 2.023 65.142 63.100 0.032 0.000 0.916 88 P CB 0.058 31.799 31.700 0.068 0.000 0.763 89 I N -0.784 119.597 120.570 -0.315 0.000 2.354 89 I HA 0.739 4.909 4.170 0.000 0.000 0.292 89 I C 0.429 176.373 176.117 -0.289 0.000 0.989 89 I CA -1.975 59.025 61.300 -0.499 0.000 1.188 89 I CB 0.149 37.574 38.000 -0.959 0.000 1.342 89 I HN 0.150 nan 8.210 nan 0.000 0.457 90 A N 4.611 127.295 122.820 -0.226 0.000 2.520 90 A HA 0.467 4.787 4.320 0.000 0.000 0.245 90 A C 1.196 178.710 177.584 -0.118 0.000 1.072 90 A CA 0.810 52.771 52.037 -0.127 0.000 0.761 90 A CB -0.383 18.567 19.000 -0.083 0.000 1.004 90 A HN 2.308 nan 8.150 nan 0.000 0.499 91 N N -0.102 118.551 118.700 -0.079 0.000 2.747 91 N HA -0.190 4.550 4.740 0.000 0.000 0.249 91 N C 0.232 175.699 175.510 -0.071 0.000 1.107 91 N CA 1.396 54.410 53.050 -0.060 0.000 0.707 91 N CB -1.467 36.992 38.487 -0.046 0.000 1.054 91 N HN 0.948 nan 8.380 nan 0.000 0.555 92 Q N 0.817 120.560 119.800 -0.095 0.000 2.371 92 Q HA 0.136 4.476 4.340 0.000 0.000 0.254 92 Q C -0.689 175.291 176.000 -0.034 0.000 1.264 92 Q CA 0.447 56.194 55.803 -0.094 0.000 0.904 92 Q CB -0.186 28.478 28.738 -0.122 0.000 1.507 92 Q HN 0.462 nan 8.270 nan 0.000 0.495 93 S N 3.616 119.305 115.700 -0.017 0.000 2.473 93 S HA 0.667 5.137 4.470 0.000 0.000 0.307 93 S C -2.684 171.929 174.600 0.023 0.000 1.094 93 S CA -1.696 56.503 58.200 -0.003 0.000 1.070 93 S CB 1.729 64.914 63.200 -0.025 0.000 1.019 93 S HN 0.438 nan 8.310 nan 0.000 0.480 94 P HA 0.342 nan 4.420 nan 0.000 0.276 94 P C -2.658 174.673 177.300 0.051 0.000 1.235 94 P CA -1.198 61.928 63.100 0.043 0.000 0.772 94 P CB -0.406 31.333 31.700 0.065 0.000 0.871 95 P HA 0.181 nan 4.420 nan 0.000 0.260 95 P C 0.581 177.916 177.300 0.058 0.000 1.185 95 P CA 1.301 64.420 63.100 0.032 0.000 0.763 95 P CB -0.034 31.678 31.700 0.021 0.000 0.776 96 G N 2.688 111.531 108.800 0.073 0.000 2.293 96 G HA2 -0.161 3.799 3.960 0.000 0.000 0.282 96 G HA3 -0.161 3.799 3.960 0.000 0.000 0.282 96 G C -0.032 174.968 174.900 0.167 0.000 1.299 96 G CA -0.359 44.813 45.100 0.120 0.000 1.018 96 G HN 0.342 nan 8.290 nan 0.000 0.478 97 F N 0.844 120.838 119.950 0.073 0.000 2.134 97 F HA 0.053 4.580 4.527 0.000 0.000 0.299 97 F C 2.672 178.547 175.800 0.126 0.000 1.097 97 F CA 2.747 60.803 58.000 0.092 0.000 1.264 97 F CB -0.352 38.682 39.000 0.057 0.000 1.001 97 F HN 0.222 nan 8.300 nan 0.000 0.479 98 V N 0.669 120.565 119.914 -0.030 0.000 2.490 98 V HA -0.227 3.893 4.120 0.000 0.000 0.250 98 V C 2.704 178.857 176.094 0.099 0.000 1.061 98 V CA 1.809 64.071 62.300 -0.063 0.000 1.064 98 V CB -1.677 30.239 31.823 0.155 0.000 0.670 98 V HN 0.572 nan 8.190 nan 0.000 0.461 99 G N -0.411 108.445 108.800 0.093 0.000 2.394 99 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 99 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 99 G C 1.731 176.674 174.900 0.072 0.000 1.165 99 G CA 0.813 45.983 45.100 0.117 0.000 0.784 99 G HN 0.590 nan 8.290 nan 0.000 0.535 100 A N 0.113 122.929 122.820 -0.008 0.000 2.015 100 A HA 0.142 4.462 4.320 0.000 0.000 0.219 100 A C 2.063 179.649 177.584 0.003 0.000 1.163 100 A CA 1.300 53.329 52.037 -0.013 0.000 0.646 100 A CB -0.428 18.609 19.000 0.061 0.000 0.806 100 A HN 0.370 nan 8.150 nan 0.000 0.448 101 F N -0.441 119.299 119.950 -0.351 0.000 2.039 101 F HA -0.057 4.470 4.527 0.000 0.000 0.294 101 F C 1.815 177.452 175.800 -0.271 0.000 1.130 101 F CA 1.572 59.306 58.000 -0.443 0.000 1.189 101 F CB -0.515 37.990 39.000 -0.824 0.000 0.983 101 F HN 0.203 nan 8.300 nan 0.000 0.471 102 F N -0.780 119.161 119.950 -0.014 0.000 2.449 102 F HA -0.175 4.352 4.527 0.000 0.000 0.299 102 F C 2.064 177.829 175.800 -0.059 0.000 1.092 102 F CA 0.995 58.958 58.000 -0.063 0.000 1.446 102 F CB -0.619 38.412 39.000 0.051 0.000 1.084 102 F HN 0.147 nan 8.300 nan 0.000 0.567 103 F N -0.708 119.210 119.950 -0.052 0.000 2.317 103 F HA -0.064 4.463 4.527 0.000 0.000 0.293 103 F C 2.464 178.170 175.800 -0.158 0.000 1.085 103 F CA 1.046 58.984 58.000 -0.104 0.000 1.390 103 F CB -0.611 38.271 39.000 -0.197 0.000 1.077 103 F HN -0.147 nan 8.300 nan 0.000 0.517 104 S N 0.525 116.027 115.700 -0.331 0.000 2.369 104 S HA -0.264 4.206 4.470 0.000 0.000 0.225 104 S C 2.358 176.673 174.600 -0.476 0.000 1.043 104 S CA 2.419 60.376 58.200 -0.405 0.000 1.074 104 S CB -1.133 61.901 63.200 -0.277 0.000 0.962 104 S HN 0.480 nan 8.310 nan 0.000 0.433 105 V N 0.603 120.228 119.914 -0.482 0.000 2.546 105 V HA -0.049 4.071 4.120 0.000 0.000 0.254 105 V C 2.289 178.302 176.094 -0.135 0.000 1.076 105 V CA 2.617 64.754 62.300 -0.271 0.000 1.087 105 V CB -1.856 29.871 31.823 -0.161 0.000 0.674 105 V HN 0.672 nan 8.190 nan 0.000 0.470 106 E N 0.285 120.357 120.200 -0.213 0.000 2.046 106 E HA -0.197 4.153 4.350 0.000 0.000 0.190 106 E C 2.261 178.679 176.600 -0.304 0.000 0.982 106 E CA 1.797 58.095 56.400 -0.170 0.000 0.800 106 E CB -1.428 28.219 29.700 -0.088 0.000 0.756 106 E HN 0.726 nan 8.360 nan 0.000 0.449 107 T N -0.788 113.434 114.554 -0.553 0.000 3.023 107 T HA 0.013 4.363 4.350 0.000 0.000 0.266 107 T C 1.909 176.430 174.700 -0.299 0.000 1.093 107 T CA 1.179 63.000 62.100 -0.466 0.000 1.129 107 T CB -0.243 68.231 68.868 -0.656 0.000 0.899 107 T HN 0.240 nan 8.240 nan 0.000 0.491 108 L N 0.797 121.851 121.223 -0.281 0.000 2.209 108 L HA 0.493 4.833 4.340 0.000 0.000 0.207 108 L C 2.240 179.056 176.870 -0.089 0.000 1.094 108 L CA 1.433 56.155 54.840 -0.197 0.000 0.790 108 L CB -0.493 41.453 42.059 -0.188 0.000 0.932 108 L HN 0.237 nan 8.230 nan 0.000 0.447 109 A N -1.482 121.297 122.820 -0.067 0.000 2.345 109 A HA 0.191 4.511 4.320 0.000 0.000 0.225 109 A C 1.197 178.732 177.584 -0.083 0.000 1.243 109 A CA 0.688 52.698 52.037 -0.046 0.000 0.875 109 A CB -0.954 18.033 19.000 -0.021 0.000 0.929 109 A HN 0.678 nan 8.150 nan 0.000 0.502 110 T N -4.100 110.392 114.554 -0.104 0.000 4.146 110 T HA -0.238 4.112 4.350 0.000 0.000 0.336 110 T C 0.912 175.540 174.700 -0.120 0.000 0.762 110 T CA 1.231 63.271 62.100 -0.101 0.000 1.914 110 T CB -2.721 66.100 68.868 -0.078 0.000 1.897 110 T HN 1.267 nan 8.240 nan 0.000 0.862 111 V N 0.937 120.757 119.914 -0.156 0.000 2.500 111 V HA 0.478 4.599 4.120 0.000 0.000 0.243 111 V C 2.016 177.952 176.094 -0.263 0.000 1.039 111 V CA 1.852 64.012 62.300 -0.234 0.000 1.053 111 V CB -0.737 30.904 31.823 -0.304 0.000 0.695 111 V HN 2.219 nan 8.190 nan 0.000 0.463 112 G N -0.076 108.606 108.800 -0.198 0.000 2.290 112 G HA2 -0.326 3.634 3.960 0.000 0.000 0.270 112 G HA3 -0.326 3.634 3.960 0.000 0.000 0.270 112 G C 0.131 174.991 174.900 -0.067 0.000 0.891 112 G CA 1.042 46.081 45.100 -0.101 0.000 1.321 112 G HN 0.638 nan 8.290 nan 0.000 0.425 113 Y N 0.103 120.405 120.300 0.003 0.000 2.081 113 Y HA 0.006 4.556 4.550 0.000 0.000 0.280 113 Y C 2.817 178.734 175.900 0.028 0.000 1.163 113 Y CA 2.266 60.375 58.100 0.015 0.000 1.135 113 Y CB -0.032 38.439 38.460 0.019 0.000 0.970 113 Y HN 1.305 nan 8.280 nan 0.000 0.498 114 G N -1.388 107.543 108.800 0.218 0.000 2.218 114 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 114 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 114 G C 0.904 175.874 174.900 0.116 0.000 0.994 114 G CA 0.479 45.664 45.100 0.143 0.000 0.637 114 G HN 0.389 nan 8.290 nan 0.000 0.505 115 D N 0.316 120.792 120.400 0.126 0.000 2.104 115 D HA 0.001 4.641 4.640 0.000 0.000 0.194 115 D C 1.479 177.801 176.300 0.036 0.000 0.994 115 D CA 1.132 55.166 54.000 0.057 0.000 0.830 115 D CB -0.060 40.748 40.800 0.014 0.000 0.959 115 D HN 0.459 nan 8.370 nan 0.000 0.452 116 M N -1.397 118.248 119.600 0.075 0.000 2.283 116 M HA 0.492 4.972 4.480 0.000 0.000 0.314 116 M C 0.251 176.542 176.300 -0.014 0.000 1.153 116 M CA 0.208 55.490 55.300 -0.030 0.000 1.084 116 M CB 1.605 34.152 32.600 -0.088 0.000 1.468 116 M HN 0.218 nan 8.290 nan 0.000 0.474 117 H N -0.628 118.339 119.070 -0.171 0.000 3.129 117 H HA 0.572 5.128 4.556 0.000 0.000 0.342 117 H C -3.058 172.125 175.328 -0.240 0.000 1.092 117 H CA -2.293 53.691 56.048 -0.108 0.000 1.310 117 H CB 0.277 30.025 29.762 -0.024 0.000 1.932 117 H HN 0.527 nan 8.280 nan 0.000 0.507 118 P HA 0.094 nan 4.420 nan 0.000 0.265 118 P C 0.463 177.623 177.300 -0.233 0.000 1.222 118 P CA 0.477 63.316 63.100 -0.435 0.000 0.767 118 P CB 0.789 31.859 31.700 -1.050 0.000 0.801 119 Q N 1.531 121.271 119.800 -0.100 0.000 1.940 119 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 119 Q C 0.732 176.793 176.000 0.101 0.000 0.977 119 Q CA 0.948 56.759 55.803 0.014 0.000 0.841 119 Q CB -0.731 28.005 28.738 -0.003 0.000 0.901 119 Q HN 0.506 nan 8.270 nan 0.000 0.446 120 T N -0.797 113.818 114.554 0.102 0.000 2.855 120 T HA 0.033 4.383 4.350 0.000 0.000 0.322 120 T C 1.490 176.325 174.700 0.224 0.000 1.088 120 T CA -0.389 61.802 62.100 0.151 0.000 1.104 120 T CB 0.643 69.606 68.868 0.159 0.000 0.996 120 T HN 0.007 nan 8.240 nan 0.000 0.549 121 V N 1.295 121.336 119.914 0.212 0.000 2.255 121 V HA -0.176 3.944 4.120 0.000 0.000 0.247 121 V C 2.103 178.348 176.094 0.250 0.000 1.051 121 V CA 2.139 64.572 62.300 0.221 0.000 1.018 121 V CB -1.502 30.409 31.823 0.147 0.000 0.641 121 V HN 0.949 nan 8.190 nan 0.000 0.445 122 Y N 1.594 121.964 120.300 0.117 0.000 2.151 122 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 122 Y C 2.387 178.371 175.900 0.140 0.000 1.166 122 Y CA 1.763 59.926 58.100 0.106 0.000 1.163 122 Y CB -0.598 37.909 38.460 0.078 0.000 0.974 122 Y HN 0.152 nan 8.280 nan 0.000 0.511 123 A N 0.294 123.265 122.820 0.251 0.000 1.873 123 A HA -0.295 4.025 4.320 0.000 0.000 0.218 123 A C 2.151 179.797 177.584 0.104 0.000 1.193 123 A CA 2.162 54.312 52.037 0.189 0.000 0.629 123 A CB -1.367 17.694 19.000 0.102 0.000 0.826 123 A HN 0.708 nan 8.150 nan 0.000 0.447 124 H N -0.619 118.515 119.070 0.108 0.000 2.290 124 H HA -0.114 4.442 4.556 0.000 0.000 0.298 124 H C 2.668 178.014 175.328 0.031 0.000 1.087 124 H CA 1.677 57.777 56.048 0.087 0.000 1.291 124 H CB -0.678 29.125 29.762 0.069 0.000 1.369 124 H HN 0.527 nan 8.280 nan 0.000 0.492 125 A N 1.365 124.247 122.820 0.103 0.000 1.884 125 A HA -0.205 4.115 4.320 0.000 0.000 0.219 125 A C 2.732 180.270 177.584 -0.077 0.000 1.197 125 A CA 1.867 53.899 52.037 -0.007 0.000 0.637 125 A CB -0.979 17.989 19.000 -0.053 0.000 0.827 125 A HN 0.328 nan 8.150 nan 0.000 0.450 126 I N -0.732 119.700 120.570 -0.229 0.000 2.113 126 I HA -0.297 3.873 4.170 0.000 0.000 0.238 126 I C 3.078 179.187 176.117 -0.013 0.000 1.070 126 I CA 1.125 62.292 61.300 -0.222 0.000 1.332 126 I CB -0.622 37.032 38.000 -0.577 0.000 1.044 126 I HN 0.412 nan 8.210 nan 0.000 0.402 127 A N 0.080 122.974 122.820 0.124 0.000 1.896 127 A HA -0.360 3.960 4.320 0.000 0.000 0.220 127 A C 2.429 180.065 177.584 0.085 0.000 1.206 127 A CA 3.044 55.206 52.037 0.207 0.000 0.647 127 A CB -1.442 17.717 19.000 0.266 0.000 0.828 127 A HN 0.457 nan 8.150 nan 0.000 0.455 128 T N -0.824 113.793 114.554 0.105 0.000 2.684 128 T HA -0.157 4.193 4.350 0.000 0.000 0.267 128 T C 1.837 176.581 174.700 0.074 0.000 1.036 128 T CA 1.685 63.839 62.100 0.091 0.000 1.148 128 T CB -0.445 68.481 68.868 0.096 0.000 0.863 128 T HN 0.437 nan 8.240 nan 0.000 0.436 129 L N 0.297 121.559 121.223 0.064 0.000 2.131 129 L HA -0.006 4.334 4.340 0.000 0.000 0.210 129 L C 2.528 179.470 176.870 0.120 0.000 1.092 129 L CA 2.110 57.008 54.840 0.096 0.000 0.759 129 L CB -0.419 41.696 42.059 0.094 0.000 0.903 129 L HN 0.412 nan 8.230 nan 0.000 0.435 130 E N 0.146 120.324 120.200 -0.036 0.000 2.150 130 E HA -0.215 4.135 4.350 0.000 0.000 0.193 130 E C 2.131 178.594 176.600 -0.227 0.000 0.985 130 E CA 1.323 57.461 56.400 -0.436 0.000 0.814 130 E CB -0.107 29.064 29.700 -0.882 0.000 0.752 130 E HN 0.670 nan 8.360 nan 0.000 0.466 131 I N 0.365 120.884 120.570 -0.084 0.000 2.113 131 I HA -0.247 3.923 4.170 0.000 0.000 0.238 131 I C 2.289 178.419 176.117 0.022 0.000 1.070 131 I CA 1.143 62.417 61.300 -0.043 0.000 1.332 131 I CB -0.504 37.495 38.000 -0.002 0.000 1.044 131 I HN 0.167 nan 8.210 nan 0.000 0.402 132 F N 1.604 121.531 119.950 -0.038 0.000 2.115 132 F HA -0.290 4.237 4.527 0.000 0.000 0.300 132 F C 2.347 178.142 175.800 -0.008 0.000 1.092 132 F CA 1.887 59.879 58.000 -0.014 0.000 1.245 132 F CB -0.296 38.707 39.000 0.005 0.000 0.995 132 F HN -0.208 nan 8.300 nan 0.000 0.481 133 V N 0.461 120.500 119.914 0.209 0.000 2.261 133 V HA -0.260 3.860 4.120 0.000 0.000 0.246 133 V C 2.811 178.891 176.094 -0.023 0.000 1.047 133 V CA 2.001 64.375 62.300 0.124 0.000 1.015 133 V CB -1.712 30.224 31.823 0.188 0.000 0.642 133 V HN 0.556 nan 8.190 nan 0.000 0.446 134 G N -0.415 108.347 108.800 -0.064 0.000 2.553 134 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 134 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 134 G C 1.626 176.482 174.900 -0.074 0.000 1.195 134 G CA 1.621 46.680 45.100 -0.068 0.000 0.779 134 G HN 0.432 nan 8.290 nan 0.000 0.577 135 M N 0.611 120.141 119.600 -0.117 0.000 2.065 135 M HA -0.095 4.385 4.480 0.000 0.000 0.259 135 M C 2.960 179.170 176.300 -0.151 0.000 1.069 135 M CA 1.749 56.969 55.300 -0.133 0.000 1.110 135 M CB -0.399 32.102 32.600 -0.165 0.000 1.328 135 M HN 0.207 nan 8.290 nan 0.000 0.405 136 S N 0.568 116.126 115.700 -0.236 0.000 2.387 136 S HA -0.132 4.338 4.470 0.000 0.000 0.230 136 S C 1.958 176.506 174.600 -0.086 0.000 1.035 136 S CA 1.351 59.427 58.200 -0.207 0.000 1.014 136 S CB -0.977 62.052 63.200 -0.284 0.000 0.836 136 S HN 0.711 nan 8.310 nan 0.000 0.466 137 G N 2.220 110.991 108.800 -0.048 0.000 2.511 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 137 G C 1.319 176.219 174.900 0.001 0.000 1.218 137 G CA 1.053 46.157 45.100 0.006 0.000 0.788 137 G HN 0.496 nan 8.290 nan 0.000 0.560 138 I N 1.653 122.214 120.570 -0.015 0.000 2.118 138 I HA -0.279 3.891 4.170 0.000 0.000 0.241 138 I C 3.376 179.489 176.117 -0.006 0.000 1.070 138 I CA 1.268 62.562 61.300 -0.011 0.000 1.327 138 I CB -0.573 37.410 38.000 -0.027 0.000 1.034 138 I HN 0.273 nan 8.210 nan 0.000 0.405 139 A N 1.283 124.084 122.820 -0.031 0.000 1.884 139 A HA -0.222 4.098 4.320 0.000 0.000 0.219 139 A C 2.349 179.935 177.584 0.003 0.000 1.197 139 A CA 1.818 53.838 52.037 -0.027 0.000 0.637 139 A CB -1.044 17.918 19.000 -0.062 0.000 0.827 139 A HN 0.420 nan 8.150 nan 0.000 0.450 140 L N -0.573 120.653 121.223 0.005 0.000 2.017 140 L HA -0.187 4.153 4.340 0.000 0.000 0.208 140 L C 2.936 179.850 176.870 0.073 0.000 1.073 140 L CA 1.627 56.488 54.840 0.036 0.000 0.745 140 L CB -0.638 41.439 42.059 0.030 0.000 0.894 140 L HN 0.390 nan 8.230 nan 0.000 0.432 141 S N -0.584 115.153 115.700 0.062 0.000 2.353 141 S HA -0.197 4.273 4.470 0.000 0.000 0.222 141 S C 1.980 176.659 174.600 0.132 0.000 1.035 141 S CA 1.988 60.241 58.200 0.088 0.000 1.025 141 S CB -0.469 62.760 63.200 0.049 0.000 0.902 141 S HN 0.444 nan 8.310 nan 0.000 0.440 142 T N 1.703 116.312 114.554 0.092 0.000 2.665 142 T HA -0.106 4.244 4.350 0.000 0.000 0.268 142 T C 2.054 176.816 174.700 0.104 0.000 1.035 142 T CA 1.421 63.575 62.100 0.090 0.000 1.151 142 T CB -1.050 67.851 68.868 0.055 0.000 0.862 142 T HN 0.559 nan 8.240 nan 0.000 0.438 143 G N 1.564 110.422 108.800 0.097 0.000 2.476 143 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 143 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 143 G C 1.499 176.487 174.900 0.148 0.000 1.164 143 G CA 0.740 45.912 45.100 0.121 0.000 0.768 143 G HN 0.449 nan 8.290 nan 0.000 0.560 144 L N 0.043 121.357 121.223 0.152 0.000 2.017 144 L HA -0.107 4.233 4.340 0.000 0.000 0.208 144 L C 3.051 179.900 176.870 -0.035 0.000 1.073 144 L CA 0.673 55.588 54.840 0.124 0.000 0.745 144 L CB -0.768 41.467 42.059 0.294 0.000 0.894 144 L HN 0.101 nan 8.230 nan 0.000 0.432 145 V N -0.153 119.781 119.914 0.033 0.000 2.282 145 V HA -0.357 3.763 4.120 0.000 0.000 0.249 145 V C 2.264 178.105 176.094 -0.421 0.000 1.057 145 V CA 2.348 64.559 62.300 -0.148 0.000 1.032 145 V CB -0.613 31.193 31.823 -0.029 0.000 0.645 145 V HN 0.349 nan 8.190 nan 0.000 0.447 146 F N 1.108 120.885 119.950 -0.288 0.000 2.163 146 F HA 0.011 4.538 4.527 0.000 0.000 0.297 146 F C 2.285 178.029 175.800 -0.093 0.000 1.094 146 F CA 1.079 58.969 58.000 -0.182 0.000 1.290 146 F CB -0.569 38.440 39.000 0.016 0.000 1.017 146 F HN 0.065 nan 8.300 nan 0.000 0.483 147 A N 0.601 123.396 122.820 -0.043 0.000 2.042 147 A HA -0.243 4.077 4.320 0.000 0.000 0.222 147 A C 2.281 179.697 177.584 -0.279 0.000 1.167 147 A CA 1.984 53.964 52.037 -0.096 0.000 0.649 147 A CB -0.697 18.327 19.000 0.040 0.000 0.809 147 A HN 0.517 nan 8.150 nan 0.000 0.457 148 R N -2.068 118.192 120.500 -0.399 0.000 2.080 148 R HA 0.068 4.408 4.340 0.000 0.000 0.222 148 R C 1.777 177.927 176.300 -0.250 0.000 1.107 148 R CA 0.976 56.790 56.100 -0.477 0.000 0.980 148 R CB -0.343 29.455 30.300 -0.837 0.000 0.879 148 R HN 0.472 nan 8.270 nan 0.000 0.439 149 F N 1.381 121.153 119.950 -0.296 0.000 2.126 149 F HA -0.125 4.402 4.527 0.000 0.000 0.299 149 F C 2.527 178.087 175.800 -0.400 0.000 1.096 149 F CA 0.930 58.760 58.000 -0.282 0.000 1.255 149 F CB -1.106 37.703 39.000 -0.318 0.000 0.997 149 F HN 0.053 nan 8.300 nan 0.000 0.479 150 A N 0.141 122.716 122.820 -0.408 0.000 2.024 150 A HA -0.179 4.141 4.320 0.000 0.000 0.220 150 A C 1.383 178.865 177.584 -0.171 0.000 1.164 150 A CA 0.425 52.260 52.037 -0.336 0.000 0.643 150 A CB -0.796 18.005 19.000 -0.333 0.000 0.806 150 A HN 0.235 nan 8.150 nan 0.000 0.451 151 R N 0.405 120.802 120.500 -0.172 0.000 2.523 151 R HA 0.088 4.428 4.340 0.000 0.000 0.281 151 R C -2.437 173.802 176.300 -0.103 0.000 0.969 151 R CA -0.987 55.026 56.100 -0.145 0.000 1.093 151 R CB -0.528 29.660 30.300 -0.187 0.000 0.917 151 R HN 0.228 nan 8.270 nan 0.000 0.408 152 P HA -0.010 nan 4.420 nan 0.000 0.268 152 P C 0.024 177.288 177.300 -0.059 0.000 1.208 152 P CA 0.114 63.179 63.100 -0.059 0.000 0.777 152 P CB 0.673 32.345 31.700 -0.047 0.000 0.875 153 R N 1.841 122.314 120.500 -0.046 0.000 2.119 153 R HA 0.277 4.617 4.340 0.000 0.000 0.202 153 R C 0.582 176.859 176.300 -0.038 0.000 1.114 153 R CA 0.035 56.109 56.100 -0.043 0.000 1.089 153 R CB -0.463 29.815 30.300 -0.038 0.000 1.000 153 R HN 0.450 nan 8.270 nan 0.000 0.487 154 A N 2.442 125.244 122.820 -0.030 0.000 2.537 154 A HA 0.351 4.671 4.320 0.000 0.000 0.260 154 A C 0.104 177.672 177.584 -0.027 0.000 1.082 154 A CA 0.475 52.497 52.037 -0.025 0.000 0.765 154 A CB -0.323 18.670 19.000 -0.012 0.000 1.019 154 A HN 0.353 nan 8.150 nan 0.000 0.507 155 K N 2.566 122.944 120.400 -0.037 0.000 2.156 155 K HA 0.765 5.085 4.320 0.000 0.000 0.250 155 K C -0.733 175.834 176.600 -0.054 0.000 0.955 155 K CA -0.452 55.813 56.287 -0.037 0.000 0.855 155 K CB 1.090 33.564 32.500 -0.044 0.000 1.101 155 K HN 0.711 nan 8.250 nan 0.000 0.434 156 I N 2.982 123.520 120.570 -0.053 0.000 2.411 156 I HA 0.322 4.492 4.170 0.000 0.000 0.284 156 I C 0.249 176.201 176.117 -0.274 0.000 1.012 156 I CA -0.809 60.406 61.300 -0.141 0.000 1.119 156 I CB 1.709 39.627 38.000 -0.136 0.000 1.261 156 I HN 0.871 nan 8.210 nan 0.000 0.448 157 M N 4.444 123.839 119.600 -0.342 0.000 2.235 157 M HA 0.602 5.082 4.480 0.000 0.000 0.351 157 M C -1.527 174.528 176.300 -0.408 0.000 1.178 157 M CA 0.418 55.529 55.300 -0.314 0.000 1.143 157 M CB 0.783 33.134 32.600 -0.414 0.000 1.530 157 M HN 0.187 nan 8.290 nan 0.000 0.461 158 F N 1.257 121.163 119.950 -0.074 0.000 2.507 158 F HA 0.707 5.234 4.527 0.000 0.000 0.327 158 F C 0.371 176.307 175.800 0.226 0.000 1.068 158 F CA -1.092 56.914 58.000 0.011 0.000 0.965 158 F CB 1.698 40.416 39.000 -0.470 0.000 1.192 158 F HN 0.811 nan 8.300 nan 0.000 0.476 159 A N 1.316 124.505 122.820 0.614 0.000 2.484 159 A HA 0.468 4.788 4.320 0.000 0.000 0.268 159 A C 1.571 179.469 177.584 0.523 0.000 1.114 159 A CA 0.171 52.509 52.037 0.502 0.000 0.780 159 A CB -0.160 19.004 19.000 0.273 0.000 1.061 159 A HN 1.062 nan 8.150 nan 0.000 0.505 160 R N 1.977 122.703 120.500 0.378 0.000 2.226 160 R HA -0.143 4.197 4.340 0.000 0.000 0.246 160 R C 0.301 176.712 176.300 0.184 0.000 1.161 160 R CA 2.298 58.533 56.100 0.225 0.000 0.997 160 R CB -1.199 29.169 30.300 0.112 0.000 0.870 160 R HN 0.947 nan 8.270 nan 0.000 0.465 161 H N -2.285 117.043 119.070 0.430 0.000 2.600 161 H HA 0.704 5.260 4.556 0.000 0.000 0.357 161 H C -0.287 175.064 175.328 0.039 0.000 1.106 161 H CA -0.092 56.098 56.048 0.236 0.000 1.193 161 H CB 2.100 31.870 29.762 0.014 0.000 1.594 161 H HN 0.484 nan 8.280 nan 0.000 0.526 162 A N 2.306 125.014 122.820 -0.186 0.000 2.299 162 A HA 0.755 5.075 4.320 0.000 0.000 0.332 162 A C -0.696 176.638 177.584 -0.417 0.000 1.131 162 A CA -0.612 51.140 52.037 -0.476 0.000 0.844 162 A CB 0.406 18.823 19.000 -0.972 0.000 1.251 162 A HN 0.695 nan 8.150 nan 0.000 0.486 163 I N -2.166 118.152 120.570 -0.420 0.000 2.769 163 I HA 0.738 4.908 4.170 0.000 0.000 0.298 163 I C -1.100 174.764 176.117 -0.422 0.000 1.128 163 I CA -0.881 60.164 61.300 -0.426 0.000 1.031 163 I CB 2.140 39.896 38.000 -0.406 0.000 1.235 163 I HN 0.217 nan 8.210 nan 0.000 0.423 164 V N 5.025 124.630 119.914 -0.515 0.000 2.407 164 V HA 0.730 4.850 4.120 0.000 0.000 0.291 164 V C -0.195 175.746 176.094 -0.256 0.000 1.018 164 V CA -0.409 61.611 62.300 -0.466 0.000 0.842 164 V CB 1.147 32.438 31.823 -0.887 0.000 0.996 164 V HN 0.976 nan 8.190 nan 0.000 0.426 165 R N 5.159 125.584 120.500 -0.124 0.000 2.698 165 R HA 0.608 4.948 4.340 0.000 0.000 0.275 165 R C -3.236 173.105 176.300 0.068 0.000 1.001 165 R CA -2.041 54.047 56.100 -0.021 0.000 0.896 165 R CB 2.705 33.021 30.300 0.027 0.000 1.218 165 R HN 0.362 nan 8.270 nan 0.000 0.462 166 P HA 0.064 nan 4.420 nan 0.000 0.264 166 P C -1.582 175.822 177.300 0.175 0.000 1.229 166 P CA 0.310 63.488 63.100 0.130 0.000 0.780 166 P CB -0.064 31.708 31.700 0.120 0.000 0.808 167 F N 4.219 124.180 119.950 0.019 0.000 2.499 167 F HA 0.373 4.900 4.527 0.000 0.000 0.333 167 F C 0.660 176.472 175.800 0.019 0.000 1.138 167 F CA -0.634 57.377 58.000 0.018 0.000 0.945 167 F CB 1.045 40.053 39.000 0.014 0.000 1.181 167 F HN 0.214 nan 8.300 nan 0.000 0.435 168 N N 3.938 122.365 118.700 -0.454 0.000 2.725 168 N HA -0.190 4.550 4.740 0.000 0.000 0.249 168 N C 0.603 176.065 175.510 -0.080 0.000 1.103 168 N CA 1.835 54.708 53.050 -0.296 0.000 0.707 168 N CB -1.010 37.327 38.487 -0.250 0.000 1.043 168 N HN 1.364 nan 8.380 nan 0.000 0.553 169 G N -1.909 106.866 108.800 -0.041 0.000 2.493 169 G HA2 -0.274 3.686 3.960 0.000 0.000 0.206 169 G HA3 -0.274 3.686 3.960 0.000 0.000 0.206 169 G C 0.160 175.087 174.900 0.045 0.000 1.109 169 G CA 0.122 45.224 45.100 0.005 0.000 0.689 169 G HN 0.507 nan 8.290 nan 0.000 0.516 170 R N 0.087 120.629 120.500 0.070 0.000 2.573 170 R HA 0.641 4.981 4.340 0.000 0.000 0.272 170 R C 0.166 176.528 176.300 0.103 0.000 1.009 170 R CA -0.966 55.187 56.100 0.088 0.000 1.059 170 R CB 0.717 31.067 30.300 0.084 0.000 1.112 170 R HN 0.139 nan 8.270 nan 0.000 0.517 171 M N 2.914 122.571 119.600 0.096 0.000 2.341 171 M HA 0.035 4.515 4.480 0.000 0.000 0.336 171 M C 0.078 176.409 176.300 0.051 0.000 1.489 171 M CA 0.523 55.871 55.300 0.082 0.000 1.278 171 M CB -0.034 32.618 32.600 0.087 0.000 1.657 171 M HN 0.713 nan 8.290 nan 0.000 0.455 172 T N 2.145 116.723 114.554 0.039 0.000 2.949 172 T HA 0.766 5.116 4.350 0.000 0.000 0.287 172 T C -0.712 173.945 174.700 -0.072 0.000 1.034 172 T CA -0.979 61.108 62.100 -0.022 0.000 1.018 172 T CB 2.118 70.978 68.868 -0.013 0.000 1.135 172 T HN 0.518 nan 8.240 nan 0.000 0.532 173 L N 1.142 122.313 121.223 -0.087 0.000 2.362 173 L HA 0.808 5.148 4.340 0.000 0.000 0.271 173 L C -1.130 175.657 176.870 -0.137 0.000 1.002 173 L CA -0.856 53.902 54.840 -0.136 0.000 0.818 173 L CB 1.600 43.606 42.059 -0.088 0.000 1.298 173 L HN 0.865 nan 8.230 nan 0.000 0.420 174 M N 5.628 125.124 119.600 -0.173 0.000 2.501 174 M HA 0.737 5.217 4.480 0.000 0.000 0.293 174 M C -1.300 174.915 176.300 -0.142 0.000 1.192 174 M CA -1.016 54.201 55.300 -0.138 0.000 0.886 174 M CB 2.469 35.030 32.600 -0.064 0.000 1.710 174 M HN 0.527 nan 8.290 nan 0.000 0.457 175 V N 0.441 120.228 119.914 -0.212 0.000 2.851 175 V HA 0.806 4.926 4.120 0.000 0.000 0.307 175 V C -1.309 174.598 176.094 -0.311 0.000 1.129 175 V CA -0.830 61.316 62.300 -0.256 0.000 0.932 175 V CB 2.159 33.646 31.823 -0.559 0.000 1.024 175 V HN 1.052 nan 8.190 nan 0.000 0.426 176 R N 3.869 124.100 120.500 -0.447 0.000 2.711 176 R HA 1.006 5.346 4.340 0.000 0.000 0.284 176 R C -0.585 175.675 176.300 -0.067 0.000 0.968 176 R CA -0.207 55.642 56.100 -0.418 0.000 0.924 176 R CB 2.302 32.148 30.300 -0.757 0.000 1.162 176 R HN 1.498 nan 8.270 nan 0.000 0.465 177 A N 1.185 124.038 122.820 0.055 0.000 2.569 177 A HA 0.914 5.234 4.320 0.000 0.000 0.290 177 A C -1.524 176.129 177.584 0.115 0.000 1.136 177 A CA -0.451 51.653 52.037 0.112 0.000 0.710 177 A CB 2.085 20.872 19.000 -0.356 0.000 1.303 177 A HN 1.085 nan 8.150 nan 0.000 0.413 178 A N 0.550 123.330 122.820 -0.068 0.000 2.589 178 A HA 0.646 4.966 4.320 0.000 0.000 0.296 178 A C -0.840 176.612 177.584 -0.221 0.000 1.062 178 A CA -0.701 51.197 52.037 -0.231 0.000 0.686 178 A CB 0.861 19.822 19.000 -0.066 0.000 1.282 178 A HN 0.943 nan 8.150 nan 0.000 0.404 179 N N 0.529 119.132 118.700 -0.161 0.000 2.357 179 N HA 0.283 5.023 4.740 0.000 0.000 0.257 179 N C 0.856 176.241 175.510 -0.209 0.000 1.250 179 N CA 0.980 54.043 53.050 0.022 0.000 0.862 179 N CB 1.210 39.757 38.487 0.100 0.000 1.066 179 N HN 0.811 nan 8.380 nan 0.000 0.468 180 A N 2.901 125.611 122.820 -0.182 0.000 2.127 180 A HA 0.326 4.646 4.320 0.000 0.000 0.204 180 A C 1.342 178.814 177.584 -0.187 0.000 1.243 180 A CA 0.782 52.660 52.037 -0.266 0.000 0.887 180 A CB -0.229 18.614 19.000 -0.261 0.000 0.933 180 A HN 0.734 nan 8.150 nan 0.000 0.479 181 R N -1.595 118.836 120.500 -0.115 0.000 2.524 181 R HA 0.641 4.981 4.340 0.000 0.000 0.236 181 R C 1.471 177.730 176.300 -0.069 0.000 1.240 181 R CA 0.734 56.784 56.100 -0.084 0.000 1.111 181 R CB -1.108 29.158 30.300 -0.058 0.000 1.436 181 R HN 0.708 nan 8.270 nan 0.000 0.573 182 Q N -0.789 118.982 119.800 -0.050 0.000 2.167 182 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 182 Q C 1.424 177.408 176.000 -0.027 0.000 0.970 182 Q CA 1.544 57.325 55.803 -0.037 0.000 0.855 182 Q CB -1.419 27.302 28.738 -0.030 0.000 0.911 182 Q HN 1.306 nan 8.270 nan 0.000 0.438 183 N N 0.157 118.842 118.700 -0.025 0.000 2.497 183 N HA 0.452 5.192 4.740 0.000 0.000 0.268 183 N C -0.206 175.303 175.510 -0.002 0.000 1.171 183 N CA 0.303 53.344 53.050 -0.015 0.000 0.948 183 N CB 0.975 39.450 38.487 -0.019 0.000 1.069 183 N HN 0.447 nan 8.380 nan 0.000 0.460 184 V N 1.919 121.840 119.914 0.011 0.000 2.607 184 V HA 0.455 4.575 4.120 0.000 0.000 0.289 184 V C 0.467 176.593 176.094 0.052 0.000 1.053 184 V CA -0.456 61.867 62.300 0.039 0.000 0.996 184 V CB 1.185 33.031 31.823 0.039 0.000 0.995 184 V HN 0.780 nan 8.190 nan 0.000 0.476 185 I N 3.483 124.116 120.570 0.106 0.000 2.411 185 I HA 0.654 4.824 4.170 0.000 0.000 0.284 185 I C 0.152 176.382 176.117 0.188 0.000 1.012 185 I CA -0.237 61.113 61.300 0.083 0.000 1.119 185 I CB 1.504 39.503 38.000 -0.003 0.000 1.261 185 I HN 0.765 nan 8.210 nan 0.000 0.448 186 A N 4.542 127.429 122.820 0.111 0.000 2.350 186 A HA 0.723 5.043 4.320 0.000 0.000 0.318 186 A C -0.002 177.610 177.584 0.047 0.000 1.132 186 A CA -0.375 51.749 52.037 0.146 0.000 0.811 186 A CB 1.237 20.295 19.000 0.096 0.000 1.313 186 A HN 0.700 nan 8.150 nan 0.000 0.454 187 E N -1.606 118.616 120.200 0.036 0.000 2.302 187 E HA -0.056 4.294 4.350 0.000 0.000 0.186 187 E C -0.413 176.149 176.600 -0.064 0.000 1.444 187 E CA 1.014 57.393 56.400 -0.035 0.000 0.671 187 E CB -1.649 28.032 29.700 -0.032 0.000 1.122 187 E HN 1.613 nan 8.360 nan 0.000 0.366 188 A N 3.563 126.316 122.820 -0.112 0.000 2.330 188 A HA 0.827 5.147 4.320 0.000 0.000 0.327 188 A C 0.139 177.717 177.584 -0.009 0.000 1.155 188 A CA -0.211 51.732 52.037 -0.156 0.000 0.803 188 A CB 0.909 19.605 19.000 -0.506 0.000 1.208 188 A HN 0.441 nan 8.150 nan 0.000 0.477 189 R N 1.247 121.797 120.500 0.085 0.000 2.732 189 R HA 0.872 5.212 4.340 0.000 0.000 0.278 189 R C -0.712 175.748 176.300 0.268 0.000 0.976 189 R CA -0.301 55.923 56.100 0.208 0.000 0.963 189 R CB 1.869 32.237 30.300 0.114 0.000 1.150 189 R HN 0.937 nan 8.270 nan 0.000 0.478 190 A N 0.680 123.692 122.820 0.321 0.000 2.498 190 A HA 0.737 5.057 4.320 0.000 0.000 0.298 190 A C -1.272 176.375 177.584 0.105 0.000 1.075 190 A CA -0.704 51.437 52.037 0.173 0.000 0.714 190 A CB 1.922 20.932 19.000 0.018 0.000 1.299 190 A HN 0.981 nan 8.150 nan 0.000 0.407 191 K N 0.962 121.399 120.400 0.062 0.000 2.378 191 K HA 0.822 5.142 4.320 0.000 0.000 0.252 191 K C -0.993 175.617 176.600 0.017 0.000 0.931 191 K CA -0.258 56.054 56.287 0.041 0.000 0.794 191 K CB 1.822 34.344 32.500 0.038 0.000 1.181 191 K HN 0.989 nan 8.250 nan 0.000 0.425 192 M N 2.293 121.891 119.600 -0.003 0.000 2.321 192 M HA 0.675 5.155 4.480 0.000 0.000 0.315 192 M C -1.120 175.156 176.300 -0.040 0.000 1.052 192 M CA -0.830 54.454 55.300 -0.026 0.000 0.936 192 M CB 1.770 34.329 32.600 -0.067 0.000 1.639 192 M HN 0.789 nan 8.290 nan 0.000 0.433 193 R N 2.439 122.927 120.500 -0.020 0.000 2.888 193 R HA 0.815 5.155 4.340 0.000 0.000 0.266 193 R C -1.853 174.447 176.300 0.001 0.000 1.020 193 R CA -0.641 55.451 56.100 -0.013 0.000 0.963 193 R CB 1.953 32.250 30.300 -0.005 0.000 1.197 193 R HN 0.637 nan 8.270 nan 0.000 0.481 194 L N 0.879 122.120 121.223 0.030 0.000 2.410 194 L HA 0.637 4.977 4.340 0.000 0.000 0.270 194 L C -1.340 175.581 176.870 0.085 0.000 0.983 194 L CA -0.320 54.560 54.840 0.066 0.000 0.822 194 L CB 1.779 43.891 42.059 0.089 0.000 1.285 194 L HN 0.699 nan 8.230 nan 0.000 0.409 195 M N 6.272 125.914 119.600 0.071 0.000 2.181 195 M HA 0.623 5.103 4.480 0.000 0.000 0.323 195 M C -1.145 175.200 176.300 0.075 0.000 1.004 195 M CA -0.441 54.890 55.300 0.052 0.000 0.941 195 M CB 0.825 33.436 32.600 0.019 0.000 1.579 195 M HN 0.794 nan 8.290 nan 0.000 0.427 196 R N 1.933 122.486 120.500 0.088 0.000 2.817 196 R HA 0.820 5.160 4.340 0.000 0.000 0.268 196 R C -1.317 175.020 176.300 0.062 0.000 1.027 196 R CA -0.877 55.271 56.100 0.081 0.000 0.928 196 R CB 1.049 31.415 30.300 0.109 0.000 1.228 196 R HN 0.683 nan 8.270 nan 0.000 0.469 197 R N 1.786 122.313 120.500 0.045 0.000 2.308 197 R HA 0.519 4.859 4.340 0.000 0.000 0.305 197 R C -0.201 176.126 176.300 0.045 0.000 1.053 197 R CA -0.323 55.798 56.100 0.034 0.000 0.957 197 R CB 0.272 30.584 30.300 0.020 0.000 1.022 197 R HN 0.766 nan 8.270 nan 0.000 0.461 198 R N 0.218 120.744 120.500 0.043 0.000 3.121 198 R HA 0.603 4.943 4.340 0.000 0.000 0.242 198 R C -0.798 175.521 176.300 0.032 0.000 1.402 198 R CA -0.950 55.180 56.100 0.049 0.000 1.042 198 R CB 1.511 31.859 30.300 0.079 0.000 1.410 198 R HN 0.731 nan 8.270 nan 0.000 0.494 207 M N 2.422 122.017 119.600 -0.007 0.000 2.664 207 M HA 0.280 4.760 4.480 0.000 0.000 0.332 207 M C 0.390 176.665 176.300 -0.041 0.000 1.354 207 M CA 0.045 55.339 55.300 -0.010 0.000 1.399 207 M CB 0.304 32.898 32.600 -0.010 0.000 1.224 207 M HN 0.819 nan 8.290 nan 0.000 0.479 208 K N 3.630 124.001 120.400 -0.047 0.000 2.412 208 K HA 0.466 4.786 4.320 0.000 0.000 0.281 208 K C -0.457 175.960 176.600 -0.306 0.000 1.027 208 K CA -0.036 56.144 56.287 -0.178 0.000 0.989 208 K CB -0.090 32.336 32.500 -0.123 0.000 0.935 208 K HN 0.736 nan 8.250 nan 0.000 0.475 209 L N 4.276 125.272 121.223 -0.379 0.000 2.276 209 L HA 0.361 4.701 4.340 0.000 0.000 0.286 209 L C 0.019 176.659 176.870 -0.383 0.000 1.024 209 L CA -0.854 53.821 54.840 -0.274 0.000 0.826 209 L CB 1.066 43.042 42.059 -0.139 0.000 1.211 209 L HN 0.739 nan 8.230 nan 0.000 0.422 210 H N 1.111 120.180 119.070 -0.002 0.000 2.499 210 H HA 0.279 4.835 4.556 0.000 0.000 0.340 210 H C -1.123 174.193 175.328 -0.020 0.000 1.148 210 H CA -0.802 55.243 56.048 -0.004 0.000 1.215 210 H CB 2.477 32.242 29.762 0.005 0.000 1.529 210 H HN 0.440 nan 8.280 nan 0.000 0.510 211 D N 2.318 122.778 120.400 0.100 0.000 2.317 211 D HA 0.202 4.842 4.640 0.000 0.000 0.234 211 D C -0.353 175.951 176.300 0.007 0.000 1.112 211 D CA -0.432 53.589 54.000 0.036 0.000 0.840 211 D CB 0.605 41.427 40.800 0.036 0.000 1.078 211 D HN 0.249 nan 8.370 nan 0.000 0.486 212 L N 3.762 124.929 121.223 -0.093 0.000 2.260 212 L HA 0.308 4.648 4.340 0.000 0.000 0.289 212 L C 0.432 177.245 176.870 -0.096 0.000 1.057 212 L CA -0.892 53.775 54.840 -0.288 0.000 0.811 212 L CB 0.609 42.245 42.059 -0.704 0.000 1.184 212 L HN 0.118 nan 8.230 nan 0.000 0.429 213 K N 4.114 124.591 120.400 0.129 0.000 2.395 213 K HA 0.219 4.539 4.320 0.000 0.000 0.283 213 K C -0.321 176.435 176.600 0.260 0.000 1.068 213 K CA 0.369 56.768 56.287 0.188 0.000 1.039 213 K CB 0.056 32.660 32.500 0.173 0.000 0.924 213 K HN 0.428 nan 8.250 nan 0.000 0.468 214 L N 3.208 124.522 121.223 0.153 0.000 2.397 214 L HA 0.038 4.378 4.340 0.000 0.000 0.271 214 L C 1.682 178.636 176.870 0.139 0.000 1.148 214 L CA -0.161 54.764 54.840 0.143 0.000 0.825 214 L CB 1.072 43.197 42.059 0.110 0.000 1.117 214 L HN 0.478 nan 8.230 nan 0.000 0.456 215 V N 3.632 123.618 119.914 0.122 0.000 2.469 215 V HA -0.148 3.973 4.120 0.000 0.000 0.251 215 V C 1.012 177.191 176.094 0.141 0.000 1.064 215 V CA 1.677 64.042 62.300 0.108 0.000 1.066 215 V CB -0.245 31.625 31.823 0.078 0.000 0.667 215 V HN 0.829 nan 8.190 nan 0.000 0.461 216 R N -0.637 119.985 120.500 0.203 0.000 2.538 216 R HA 0.343 4.683 4.340 0.000 0.000 0.292 216 R C 0.322 176.837 176.300 0.358 0.000 1.008 216 R CA -0.377 55.877 56.100 0.258 0.000 0.896 216 R CB 1.142 31.620 30.300 0.297 0.000 1.187 216 R HN 0.168 nan 8.270 nan 0.000 0.440 217 N N 1.675 120.537 118.700 0.270 0.000 2.402 217 N HA 0.023 4.763 4.740 0.000 0.000 0.174 217 N C -0.694 175.029 175.510 0.355 0.000 1.027 217 N CA 0.851 54.069 53.050 0.279 0.000 0.891 217 N CB 0.563 39.149 38.487 0.164 0.000 1.016 217 N HN 0.592 nan 8.380 nan 0.000 0.439 218 E N -0.710 119.617 120.200 0.212 0.000 2.312 218 E HA 0.292 4.642 4.350 0.000 0.000 0.267 218 E C -1.263 175.211 176.600 -0.209 0.000 0.894 218 E CA -0.574 55.858 56.400 0.053 0.000 0.773 218 E CB 2.281 31.990 29.700 0.015 0.000 1.241 218 E HN 0.087 nan 8.360 nan 0.000 0.432 219 H N 2.059 120.786 119.070 -0.571 0.000 2.906 219 H HA 0.240 4.796 4.556 0.000 0.000 0.324 219 H C -2.314 172.813 175.328 -0.334 0.000 0.973 219 H CA -2.041 53.579 56.048 -0.713 0.000 1.321 219 H CB 1.489 30.326 29.762 -1.541 0.000 1.535 219 H HN 0.238 nan 8.280 nan 0.000 0.518 220 P HA -0.168 nan 4.420 nan 0.000 0.210 220 P C 0.059 177.235 177.300 -0.207 0.000 1.189 220 P CA 0.953 63.867 63.100 -0.309 0.000 0.920 220 P CB 0.295 31.804 31.700 -0.318 0.000 0.782 221 I N -0.667 119.722 120.570 -0.302 0.000 2.395 221 I HA 0.235 4.405 4.170 0.000 0.000 0.282 221 I C 0.317 176.559 176.117 0.209 0.000 1.107 221 I CA -1.030 60.243 61.300 -0.045 0.000 1.210 221 I CB -0.880 37.084 38.000 -0.060 0.000 1.456 221 I HN -0.187 nan 8.210 nan 0.000 0.504 222 F N 6.011 126.068 119.950 0.177 0.000 2.811 222 F HA 0.098 4.625 4.527 0.000 0.000 0.301 222 F C 1.781 177.638 175.800 0.094 0.000 1.151 222 F CA 1.017 59.144 58.000 0.212 0.000 1.412 222 F CB 0.203 39.280 39.000 0.127 0.000 1.113 222 F HN 0.343 nan 8.300 nan 0.000 0.579 223 L N -0.235 121.056 121.223 0.114 0.000 2.351 223 L HA -0.116 4.224 4.340 0.000 0.000 0.220 223 L C 1.799 178.639 176.870 -0.049 0.000 1.127 223 L CA 2.219 57.083 54.840 0.039 0.000 0.786 223 L CB -1.766 40.325 42.059 0.052 0.000 0.914 223 L HN 0.406 nan 8.230 nan 0.000 0.443 224 L N -1.455 119.715 121.223 -0.088 0.000 2.496 224 L HA 0.861 5.201 4.340 0.000 0.000 0.189 224 L C 0.951 177.733 176.870 -0.145 0.000 1.308 224 L CA 0.112 54.918 54.840 -0.056 0.000 0.912 224 L CB -1.424 40.627 42.059 -0.013 0.000 1.148 224 L HN 0.279 nan 8.230 nan 0.000 0.537 225 G N -3.072 105.599 108.800 -0.214 0.000 2.682 225 G HA2 0.458 4.418 3.960 0.000 0.000 0.290 225 G HA3 0.458 4.418 3.960 0.000 0.000 0.290 225 G C -2.582 172.147 174.900 -0.285 0.000 1.425 225 G CA -0.295 44.656 45.100 -0.249 0.000 0.807 225 G HN 0.388 nan 8.290 nan 0.000 0.482 226 W N 1.168 122.217 121.300 -0.418 0.000 2.900 226 W HA 0.595 5.255 4.660 0.000 0.000 0.336 226 W C -1.523 174.866 176.519 -0.217 0.000 1.064 226 W CA -1.851 55.271 57.345 -0.373 0.000 1.237 226 W CB 1.973 31.285 29.460 -0.245 0.000 1.391 226 W HN 0.362 nan 8.180 nan 0.000 0.468 227 N N 5.837 124.669 118.700 0.219 0.000 2.699 227 N HA 0.285 5.025 4.740 0.000 0.000 0.232 227 N C -0.576 174.833 175.510 -0.170 0.000 1.027 227 N CA -0.058 52.932 53.050 -0.099 0.000 0.920 227 N CB 0.245 38.687 38.487 -0.075 0.000 1.148 227 N HN 0.391 nan 8.380 nan 0.000 0.509 228 M N 3.295 122.602 119.600 -0.488 0.000 2.211 228 M HA 0.345 4.825 4.480 0.000 0.000 0.356 228 M C 0.175 176.333 176.300 -0.237 0.000 1.216 228 M CA 0.145 55.156 55.300 -0.483 0.000 1.134 228 M CB 0.731 32.902 32.600 -0.715 0.000 1.564 228 M HN 0.327 nan 8.290 nan 0.000 0.463 229 M N 1.458 120.986 119.600 -0.121 0.000 2.421 229 M HA 0.529 5.009 4.480 0.000 0.000 0.287 229 M C -1.501 174.806 176.300 0.012 0.000 1.183 229 M CA -0.953 54.291 55.300 -0.093 0.000 0.916 229 M CB 2.190 34.683 32.600 -0.179 0.000 1.701 229 M HN 0.686 nan 8.290 nan 0.000 0.470 230 H N 1.115 120.134 119.070 -0.085 0.000 2.727 230 H HA 0.664 5.220 4.556 0.000 0.000 0.330 230 H C -1.968 173.351 175.328 -0.014 0.000 0.986 230 H CA -0.612 55.414 56.048 -0.036 0.000 1.251 230 H CB 1.633 31.372 29.762 -0.039 0.000 1.493 230 H HN 0.660 nan 8.280 nan 0.000 0.515 231 V N 7.243 126.908 119.914 -0.414 0.000 2.572 231 V HA 0.031 4.151 4.120 0.000 0.000 0.291 231 V C 0.971 176.774 176.094 -0.484 0.000 1.039 231 V CA -0.029 62.084 62.300 -0.311 0.000 1.055 231 V CB 0.602 32.349 31.823 -0.127 0.000 0.969 231 V HN 0.801 nan 8.190 nan 0.000 0.482 232 I N 5.003 125.456 120.570 -0.195 0.000 2.781 232 I HA 0.154 4.324 4.170 0.000 0.000 0.303 232 I C 0.553 176.789 176.117 0.198 0.000 1.161 232 I CA -0.411 60.879 61.300 -0.017 0.000 1.341 232 I CB -0.521 37.532 38.000 0.088 0.000 1.585 232 I HN 0.733 nan 8.210 nan 0.000 0.567 233 D N 0.873 121.329 120.400 0.093 0.000 2.453 233 D HA 0.052 4.692 4.640 0.000 0.000 0.282 233 D C 1.009 177.212 176.300 -0.163 0.000 1.222 233 D CA -0.274 53.776 54.000 0.084 0.000 1.079 233 D CB 0.600 41.388 40.800 -0.020 0.000 1.128 233 D HN 0.022 nan 8.370 nan 0.000 0.568 234 E N -0.604 119.288 120.200 -0.513 0.000 2.097 234 E HA -0.185 4.165 4.350 0.000 0.000 0.196 234 E C 2.054 178.428 176.600 -0.377 0.000 1.000 234 E CA 2.348 58.259 56.400 -0.815 0.000 0.804 234 E CB -0.371 29.019 29.700 -0.517 0.000 0.740 234 E HN 0.528 nan 8.360 nan 0.000 0.454 235 S N -0.123 115.473 115.700 -0.173 0.000 2.428 235 S HA -0.025 4.445 4.470 0.000 0.000 0.230 235 S C 1.337 175.949 174.600 0.021 0.000 1.014 235 S CA 0.328 58.492 58.200 -0.060 0.000 0.957 235 S CB -0.189 62.997 63.200 -0.024 0.000 0.784 235 S HN 0.121 nan 8.310 nan 0.000 0.499 236 S N 3.187 118.928 115.700 0.067 0.000 2.546 236 S HA 0.194 4.664 4.470 0.000 0.000 0.290 236 S C -1.759 172.946 174.600 0.174 0.000 1.290 236 S CA -1.126 57.193 58.200 0.199 0.000 1.069 236 S CB 0.639 63.974 63.200 0.224 0.000 0.846 236 S HN 0.171 nan 8.310 nan 0.000 0.495 237 P HA 0.036 nan 4.420 nan 0.000 0.228 237 P C 0.757 178.089 177.300 0.054 0.000 1.151 237 P CA 0.756 63.853 63.100 -0.004 0.000 0.770 237 P CB 0.088 31.707 31.700 -0.136 0.000 0.786 238 L N -3.068 118.254 121.223 0.165 0.000 2.567 238 L HA 0.164 4.504 4.340 0.000 0.000 0.225 238 L C 0.943 177.923 176.870 0.182 0.000 1.119 238 L CA -0.478 54.463 54.840 0.169 0.000 0.871 238 L CB -0.304 41.881 42.059 0.209 0.000 1.036 238 L HN -0.053 nan 8.230 nan 0.000 0.459 239 F N 1.838 121.828 119.950 0.067 0.000 2.623 239 F HA 0.240 4.767 4.527 0.000 0.000 0.383 239 F C 1.344 177.166 175.800 0.037 0.000 1.077 239 F CA 0.647 58.676 58.000 0.049 0.000 1.268 239 F CB 0.324 39.342 39.000 0.029 0.000 1.053 239 F HN 0.142 nan 8.300 nan 0.000 0.571 240 G N 4.762 113.194 108.800 -0.613 0.000 2.374 240 G HA2 -0.271 3.689 3.960 0.000 0.000 0.289 240 G HA3 -0.271 3.689 3.960 0.000 0.000 0.289 240 G C -0.403 174.414 174.900 -0.140 0.000 1.004 240 G CA 0.413 45.279 45.100 -0.389 0.000 1.292 240 G HN 0.990 nan 8.290 nan 0.000 0.502 241 E N 0.597 120.732 120.200 -0.109 0.000 2.542 241 E HA 0.441 4.791 4.350 0.000 0.000 0.298 241 E C 0.656 177.203 176.600 -0.088 0.000 0.980 241 E CA -0.129 56.245 56.400 -0.044 0.000 0.792 241 E CB 0.475 30.199 29.700 0.040 0.000 1.463 241 E HN 0.597 nan 8.360 nan 0.000 0.389 242 T N 1.275 115.727 114.554 -0.170 0.000 2.856 242 T HA 0.169 4.519 4.350 0.000 0.000 0.306 242 T C -1.638 172.903 174.700 -0.265 0.000 1.062 242 T CA -1.171 60.742 62.100 -0.312 0.000 1.083 242 T CB 0.874 69.597 68.868 -0.242 0.000 0.984 242 T HN 0.169 nan 8.240 nan 0.000 0.542 243 P HA -0.071 nan 4.420 nan 0.000 0.217 243 P C 1.747 179.040 177.300 -0.012 0.000 1.148 243 P CA 2.017 65.035 63.100 -0.137 0.000 0.834 243 P CB -0.284 31.235 31.700 -0.301 0.000 0.783 244 E N -0.404 119.745 120.200 -0.085 0.000 2.107 244 E HA -0.167 4.183 4.350 0.000 0.000 0.191 244 E C 2.169 178.729 176.600 -0.067 0.000 0.982 244 E CA 1.555 57.921 56.400 -0.056 0.000 0.809 244 E CB -1.541 28.122 29.700 -0.063 0.000 0.756 244 E HN 0.205 nan 8.360 nan 0.000 0.459 245 S N -0.563 115.096 115.700 -0.070 0.000 2.419 245 S HA -0.053 4.417 4.470 0.000 0.000 0.233 245 S C 2.046 176.621 174.600 -0.042 0.000 1.016 245 S CA 1.124 59.292 58.200 -0.053 0.000 0.974 245 S CB -0.402 62.768 63.200 -0.051 0.000 0.786 245 S HN 0.514 nan 8.310 nan 0.000 0.492 246 L N 0.892 122.097 121.223 -0.030 0.000 1.993 246 L HA 0.009 4.349 4.340 0.000 0.000 0.206 246 L C 3.008 179.750 176.870 -0.213 0.000 1.074 246 L CA 1.182 56.000 54.840 -0.038 0.000 0.746 246 L CB -1.003 41.108 42.059 0.087 0.000 0.896 246 L HN 0.369 nan 8.230 nan 0.000 0.435 247 A N 0.444 122.986 122.820 -0.463 0.000 1.915 247 A HA -0.372 3.948 4.320 0.000 0.000 0.220 247 A C 2.361 179.783 177.584 -0.269 0.000 1.198 247 A CA 2.891 54.506 52.037 -0.703 0.000 0.647 247 A CB -1.275 17.427 19.000 -0.496 0.000 0.825 247 A HN 0.500 nan 8.150 nan 0.000 0.456 248 E N -1.375 118.735 120.200 -0.150 0.000 2.187 248 E HA -0.054 4.296 4.350 0.000 0.000 0.199 248 E C 1.902 178.468 176.600 -0.057 0.000 1.004 248 E CA 1.912 58.266 56.400 -0.077 0.000 0.813 248 E CB -1.213 28.456 29.700 -0.052 0.000 0.736 248 E HN 1.004 nan 8.360 nan 0.000 0.468 249 G N -2.877 105.886 108.800 -0.062 0.000 3.453 249 G HA2 0.401 4.361 3.960 0.000 0.000 0.263 249 G HA3 0.401 4.361 3.960 0.000 0.000 0.263 249 G C 0.979 175.867 174.900 -0.020 0.000 1.060 249 G CA 0.993 46.078 45.100 -0.025 0.000 0.793 249 G HN 1.327 nan 8.290 nan 0.000 0.532 250 R N -0.899 119.566 120.500 -0.058 0.000 3.336 250 R HA 0.014 4.354 4.340 0.000 0.000 0.260 250 R C 0.827 177.150 176.300 0.037 0.000 1.032 250 R CA 1.350 57.443 56.100 -0.013 0.000 0.693 250 R CB -2.777 27.536 30.300 0.021 0.000 1.134 250 R HN 2.000 nan 8.270 nan 0.000 0.433 251 A N -0.277 122.559 122.820 0.025 0.000 2.507 251 A HA 0.691 5.011 4.320 0.000 0.000 0.235 251 A C 0.710 178.374 177.584 0.133 0.000 1.070 251 A CA 1.008 53.095 52.037 0.083 0.000 0.768 251 A CB 0.431 19.485 19.000 0.090 0.000 1.011 251 A HN 1.679 nan 8.150 nan 0.000 0.502 252 M N 1.698 121.364 119.600 0.111 0.000 2.322 252 M HA 0.476 4.956 4.480 0.000 0.000 0.285 252 M C -2.026 174.337 176.300 0.104 0.000 1.119 252 M CA -0.718 54.648 55.300 0.109 0.000 0.953 252 M CB 1.715 34.354 32.600 0.066 0.000 1.701 252 M HN 0.667 nan 8.290 nan 0.000 0.479 253 L N 5.912 127.226 121.223 0.152 0.000 2.272 253 L HA 0.651 4.991 4.340 0.000 0.000 0.289 253 L C -1.888 175.112 176.870 0.217 0.000 1.032 253 L CA -0.107 54.835 54.840 0.170 0.000 0.810 253 L CB 1.231 43.399 42.059 0.181 0.000 1.205 253 L HN 0.711 nan 8.230 nan 0.000 0.422 254 L N 6.388 127.684 121.223 0.122 0.000 2.342 254 L HA 0.571 4.911 4.340 0.000 0.000 0.276 254 L C -0.416 176.500 176.870 0.077 0.000 0.997 254 L CA -0.572 54.305 54.840 0.063 0.000 0.838 254 L CB 1.734 43.789 42.059 -0.007 0.000 1.224 254 L HN 0.391 nan 8.230 nan 0.000 0.416 255 V N 5.134 125.119 119.914 0.118 0.000 2.975 255 V HA 0.685 4.805 4.120 0.000 0.000 0.318 255 V C -0.292 175.801 176.094 -0.000 0.000 1.077 255 V CA -0.512 61.848 62.300 0.100 0.000 1.000 255 V CB 2.138 34.116 31.823 0.257 0.000 1.066 255 V HN 0.742 nan 8.190 nan 0.000 0.452 256 M N 5.696 125.332 119.600 0.061 0.000 2.296 256 M HA 0.501 4.981 4.480 0.000 0.000 0.268 256 M C -2.476 173.901 176.300 0.129 0.000 1.048 256 M CA -0.179 55.168 55.300 0.078 0.000 0.966 256 M CB 1.604 34.221 32.600 0.028 0.000 1.912 256 M HN 0.545 nan 8.290 nan 0.000 0.484 257 I N 3.397 124.083 120.570 0.193 0.000 2.406 257 I HA 0.454 4.624 4.170 0.000 0.000 0.290 257 I C -0.307 175.852 176.117 0.071 0.000 0.999 257 I CA -0.394 60.990 61.300 0.140 0.000 1.124 257 I CB 2.142 40.223 38.000 0.135 0.000 1.289 257 I HN 0.675 nan 8.210 nan 0.000 0.441 258 E N 4.623 124.846 120.200 0.039 0.000 2.244 258 E HA 0.831 5.181 4.350 0.000 0.000 0.266 258 E C -0.895 175.684 176.600 -0.035 0.000 0.914 258 E CA -0.720 55.684 56.400 0.007 0.000 0.794 258 E CB 2.526 32.238 29.700 0.021 0.000 1.210 258 E HN 0.788 nan 8.360 nan 0.000 0.414 259 G N 0.771 109.542 108.800 -0.049 0.000 2.387 259 G HA2 0.311 4.271 3.960 0.000 0.000 0.294 259 G HA3 0.311 4.271 3.960 0.000 0.000 0.294 259 G C -1.389 173.483 174.900 -0.046 0.000 1.509 259 G CA -0.403 44.656 45.100 -0.069 0.000 0.806 259 G HN 0.538 nan 8.290 nan 0.000 0.546 260 S N -0.144 115.535 115.700 -0.035 0.000 2.475 260 S HA 0.548 5.018 4.470 0.000 0.000 0.298 260 S C -0.576 174.015 174.600 -0.015 0.000 1.119 260 S CA -0.675 57.513 58.200 -0.020 0.000 1.085 260 S CB 2.045 65.238 63.200 -0.012 0.000 1.028 260 S HN 0.663 nan 8.310 nan 0.000 0.489 261 D N 1.437 121.831 120.400 -0.011 0.000 2.349 261 D HA 0.017 4.657 4.640 0.000 0.000 0.266 261 D C 0.899 177.198 176.300 -0.002 0.000 1.293 261 D CA 0.060 54.056 54.000 -0.006 0.000 0.926 261 D CB 0.476 41.270 40.800 -0.010 0.000 1.090 261 D HN 0.786 nan 8.370 nan 0.000 0.502 262 E N 1.828 122.029 120.200 0.002 0.000 2.455 262 E HA -0.134 4.216 4.350 0.000 0.000 0.202 262 E C 0.669 177.271 176.600 0.002 0.000 1.045 262 E CA 0.847 57.249 56.400 0.003 0.000 0.872 262 E CB 0.434 30.138 29.700 0.006 0.000 0.792 262 E HN 0.473 nan 8.360 nan 0.000 0.542 263 T N -1.561 112.994 114.554 0.001 0.000 3.037 263 T HA -0.028 4.322 4.350 0.000 0.000 0.252 263 T C 1.587 176.289 174.700 0.004 0.000 1.073 263 T CA 1.122 63.222 62.100 -0.000 0.000 1.091 263 T CB 0.404 69.268 68.868 -0.006 0.000 0.935 263 T HN 0.255 nan 8.240 nan 0.000 0.488 264 T N -1.671 112.886 114.554 0.005 0.000 3.016 264 T HA 0.649 4.999 4.350 0.000 0.000 0.271 264 T C 1.514 176.223 174.700 0.015 0.000 0.968 264 T CA 0.635 62.743 62.100 0.013 0.000 0.891 264 T CB 0.228 69.100 68.868 0.008 0.000 1.149 264 T HN 0.340 nan 8.240 nan 0.000 0.524 265 A N 0.905 123.730 122.820 0.008 0.000 3.383 265 A HA -0.218 4.102 4.320 0.000 0.000 0.264 265 A C 0.444 178.031 177.584 0.005 0.000 1.154 265 A CA 1.039 53.080 52.037 0.007 0.000 1.179 265 A CB -2.395 16.612 19.000 0.012 0.000 1.133 265 A HN 0.680 nan 8.150 nan 0.000 0.933 266 Q N 0.037 119.839 119.800 0.003 0.000 2.271 266 Q HA 0.351 4.691 4.340 0.000 0.000 0.273 266 Q C 0.168 176.164 176.000 -0.006 0.000 1.051 266 Q CA 0.446 56.248 55.803 -0.001 0.000 0.901 266 Q CB 1.333 30.067 28.738 -0.006 0.000 1.174 266 Q HN 0.844 nan 8.270 nan 0.000 0.385 267 V N 4.255 124.166 119.914 -0.005 0.000 2.352 267 V HA 0.332 4.452 4.120 0.000 0.000 0.253 267 V C 0.045 176.133 176.094 -0.010 0.000 1.083 267 V CA 0.111 62.406 62.300 -0.008 0.000 0.993 267 V CB -0.059 31.761 31.823 -0.004 0.000 1.111 267 V HN 0.759 nan 8.190 nan 0.000 0.490 268 M N 6.904 126.495 119.600 -0.016 0.000 2.180 268 M HA 0.665 5.145 4.480 0.000 0.000 0.358 268 M C -0.139 176.155 176.300 -0.010 0.000 1.233 268 M CA -0.320 54.971 55.300 -0.015 0.000 1.114 268 M CB 0.783 33.371 32.600 -0.020 0.000 1.594 268 M HN 0.925 nan 8.290 nan 0.000 0.467 269 Q N 2.677 122.478 119.800 0.002 0.000 2.348 269 Q HA 0.928 5.268 4.340 0.000 0.000 0.271 269 Q C -0.884 175.142 176.000 0.044 0.000 1.067 269 Q CA -0.486 55.329 55.803 0.020 0.000 0.839 269 Q CB 2.115 30.864 28.738 0.018 0.000 1.354 269 Q HN 1.408 nan 8.270 nan 0.000 0.447 270 A N 1.869 124.746 122.820 0.095 0.000 2.539 270 A HA 0.847 5.168 4.320 0.000 0.000 0.296 270 A C -1.296 176.403 177.584 0.191 0.000 1.073 270 A CA -0.864 51.272 52.037 0.164 0.000 0.700 270 A CB 2.044 21.189 19.000 0.243 0.000 1.296 270 A HN 0.796 nan 8.150 nan 0.000 0.405 271 R N 0.331 120.877 120.500 0.077 0.000 2.740 271 R HA 0.650 4.990 4.340 0.000 0.000 0.273 271 R C -1.491 174.546 176.300 -0.438 0.000 0.998 271 R CA -0.646 55.364 56.100 -0.149 0.000 0.900 271 R CB 2.103 32.336 30.300 -0.112 0.000 1.223 271 R HN 0.878 nan 8.270 nan 0.000 0.466 272 H N 0.217 118.786 119.070 -0.835 0.000 2.996 272 H HA 0.675 5.231 4.556 0.000 0.000 0.368 272 H C -1.851 173.000 175.328 -0.796 0.000 1.185 272 H CA -0.548 54.873 56.048 -1.044 0.000 1.160 272 H CB 2.295 30.939 29.762 -1.862 0.000 1.820 272 H HN 0.738 nan 8.280 nan 0.000 0.547 273 A N 3.798 125.910 122.820 -1.180 0.000 2.371 273 A HA 0.485 4.805 4.320 0.000 0.000 0.311 273 A C -1.477 175.659 177.584 -0.748 0.000 1.068 273 A CA -0.711 50.931 52.037 -0.658 0.000 0.744 273 A CB 1.375 20.123 19.000 -0.419 0.000 1.239 273 A HN 0.512 nan 8.150 nan 0.000 0.435 274 W N 1.574 122.797 121.300 -0.128 0.000 2.573 274 W HA 0.374 5.034 4.660 0.000 0.000 0.326 274 W C -0.168 176.315 176.519 -0.060 0.000 1.049 274 W CA -0.370 56.931 57.345 -0.073 0.000 1.220 274 W CB 1.540 30.990 29.460 -0.016 0.000 1.373 274 W HN 0.787 nan 8.180 nan 0.000 0.507 275 E N 1.465 121.735 120.200 0.117 0.000 2.349 275 E HA -0.024 4.326 4.350 0.000 0.000 0.262 275 E C 1.581 178.233 176.600 0.087 0.000 1.088 275 E CA -0.386 56.058 56.400 0.073 0.000 0.899 275 E CB 0.909 30.587 29.700 -0.036 0.000 1.044 275 E HN 0.438 nan 8.360 nan 0.000 0.420 276 H N 1.833 120.967 119.070 0.108 0.000 2.422 276 H HA -0.157 4.399 4.556 0.000 0.000 0.298 276 H C 0.849 176.263 175.328 0.143 0.000 1.098 276 H CA 1.718 57.843 56.048 0.128 0.000 1.315 276 H CB -0.123 29.717 29.762 0.130 0.000 1.382 276 H HN 0.560 nan 8.280 nan 0.000 0.523 277 D N 0.517 120.622 120.400 -0.491 0.000 2.363 277 D HA -0.073 4.567 4.640 0.000 0.000 0.226 277 D C 0.555 176.841 176.300 -0.023 0.000 1.020 277 D CA 0.265 54.139 54.000 -0.211 0.000 0.892 277 D CB -0.279 40.346 40.800 -0.291 0.000 0.900 277 D HN 0.288 nan 8.370 nan 0.000 0.531 278 D N -0.127 120.284 120.400 0.017 0.000 2.407 278 D HA 0.192 4.832 4.640 0.000 0.000 0.208 278 D C 0.498 176.856 176.300 0.096 0.000 1.083 278 D CA -0.206 53.858 54.000 0.106 0.000 0.844 278 D CB 0.875 41.766 40.800 0.152 0.000 0.967 278 D HN 0.325 nan 8.370 nan 0.000 0.506 279 I N 1.955 122.522 120.570 -0.005 0.000 2.352 279 I HA 0.163 4.333 4.170 0.000 0.000 0.290 279 I C 0.407 176.384 176.117 -0.234 0.000 1.036 279 I CA -0.281 60.895 61.300 -0.206 0.000 1.336 279 I CB 0.736 38.546 38.000 -0.317 0.000 1.407 279 I HN -0.427 nan 8.210 nan 0.000 0.497 280 R N 5.272 125.571 120.500 -0.336 0.000 2.312 280 R HA 0.315 4.655 4.340 0.000 0.000 0.311 280 R C -1.460 174.700 176.300 -0.233 0.000 1.004 280 R CA -0.625 55.267 56.100 -0.347 0.000 0.902 280 R CB 1.115 30.927 30.300 -0.813 0.000 1.073 280 R HN 0.450 nan 8.270 nan 0.000 0.457 281 W N 2.193 123.578 121.300 0.142 0.000 2.351 281 W HA 0.186 4.846 4.660 0.000 0.000 0.311 281 W C 0.389 177.095 176.519 0.311 0.000 1.168 281 W CA 0.104 57.536 57.345 0.144 0.000 1.200 281 W CB 0.459 30.005 29.460 0.144 0.000 1.221 281 W HN 0.785 nan 8.180 nan 0.000 0.519 282 H N -0.276 118.972 119.070 0.297 0.000 2.839 282 H HA -0.231 4.325 4.556 0.000 0.000 0.298 282 H C -0.535 174.773 175.328 -0.033 0.000 1.224 282 H CA 0.942 57.063 56.048 0.121 0.000 1.144 282 H CB -2.110 27.704 29.762 0.087 0.000 1.372 282 H HN 0.493 nan 8.280 nan 0.000 0.408 283 H N -0.951 118.122 119.070 0.004 0.000 2.649 283 H HA 0.916 5.472 4.556 0.000 0.000 0.337 283 H C 0.941 176.198 175.328 -0.119 0.000 1.282 283 H CA 0.177 56.183 56.048 -0.071 0.000 1.333 283 H CB 1.020 30.691 29.762 -0.152 0.000 1.787 283 H HN 0.502 nan 8.280 nan 0.000 0.632 284 R N -0.085 120.408 120.500 -0.012 0.000 2.774 284 R HA 0.450 4.790 4.340 0.000 0.000 0.272 284 R C -1.652 174.572 176.300 -0.128 0.000 1.000 284 R CA -0.934 55.132 56.100 -0.056 0.000 0.906 284 R CB 0.023 30.335 30.300 0.020 0.000 1.227 284 R HN 0.680 nan 8.270 nan 0.000 0.468 285 Y N 0.978 121.253 120.300 -0.042 0.000 2.393 285 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 285 Y C 0.996 176.860 175.900 -0.060 0.000 1.029 285 Y CA -0.356 57.695 58.100 -0.081 0.000 1.239 285 Y CB 1.638 40.011 38.460 -0.143 0.000 1.170 285 Y HN 0.424 nan 8.280 nan 0.000 0.515 286 V N 5.059 125.022 119.914 0.082 0.000 2.506 286 V HA -0.155 3.965 4.120 0.000 0.000 0.296 286 V C -0.016 176.096 176.094 0.032 0.000 1.004 286 V CA 0.080 62.407 62.300 0.044 0.000 1.150 286 V CB -0.461 31.381 31.823 0.031 0.000 0.911 286 V HN 0.635 nan 8.190 nan 0.000 0.476 287 D N 5.399 125.811 120.400 0.020 0.000 2.389 287 D HA 0.040 4.680 4.640 0.000 0.000 0.263 287 D C 1.162 177.445 176.300 -0.029 0.000 1.255 287 D CA 0.222 54.220 54.000 -0.005 0.000 0.914 287 D CB 0.963 41.764 40.800 0.003 0.000 1.116 287 D HN 0.423 nan 8.370 nan 0.000 0.502 288 L N 1.847 123.030 121.223 -0.066 0.000 2.191 288 L HA -0.124 4.216 4.340 0.000 0.000 0.212 288 L C 1.408 178.221 176.870 -0.095 0.000 1.103 288 L CA 0.999 55.780 54.840 -0.099 0.000 0.769 288 L CB -0.472 41.464 42.059 -0.205 0.000 0.908 288 L HN 0.424 nan 8.230 nan 0.000 0.438 297 H N 1.742 120.803 119.070 -0.014 0.000 2.492 297 H HA 0.926 5.482 4.556 0.000 0.000 0.345 297 H C -0.605 174.698 175.328 -0.042 0.000 1.136 297 H CA -1.010 55.027 56.048 -0.017 0.000 1.202 297 H CB 1.221 30.978 29.762 -0.007 0.000 1.524 297 H HN 0.853 nan 8.280 nan 0.000 0.506 298 I N 2.482 123.015 120.570 -0.063 0.000 2.389 298 I HA 0.379 4.549 4.170 0.000 0.000 0.288 298 I C 0.228 176.260 176.117 -0.141 0.000 0.999 298 I CA -0.615 60.595 61.300 -0.150 0.000 1.129 298 I CB 1.619 39.454 38.000 -0.274 0.000 1.288 298 I HN 0.931 nan 8.210 nan 0.000 0.444 299 D N 5.526 125.853 120.400 -0.122 0.000 2.500 299 D HA 0.219 4.859 4.640 0.000 0.000 0.219 299 D C 0.469 176.762 176.300 -0.013 0.000 1.137 299 D CA -0.367 53.613 54.000 -0.033 0.000 0.946 299 D CB 0.064 40.865 40.800 0.001 0.000 1.022 299 D HN 0.604 nan 8.370 nan 0.000 0.518 300 Y N 0.474 120.813 120.300 0.065 0.000 2.651 300 Y HA -0.119 4.431 4.550 0.000 0.000 0.296 300 Y C 3.017 178.985 175.900 0.112 0.000 1.150 300 Y CA 1.439 59.595 58.100 0.094 0.000 1.348 300 Y CB 0.246 38.708 38.460 0.002 0.000 0.983 300 Y HN 0.538 nan 8.280 nan 0.000 0.555 301 T N 0.112 114.788 114.554 0.204 0.000 2.867 301 T HA -0.168 4.182 4.350 0.000 0.000 0.268 301 T C 1.867 176.669 174.700 0.170 0.000 1.057 301 T CA 1.486 63.681 62.100 0.158 0.000 1.136 301 T CB -0.133 68.797 68.868 0.103 0.000 0.874 301 T HN 0.351 nan 8.240 nan 0.000 0.466 302 R N 0.335 120.926 120.500 0.152 0.000 3.351 302 R HA 0.437 4.777 4.340 0.000 0.000 0.296 302 R C 1.087 177.494 176.300 0.178 0.000 1.427 302 R CA 0.015 56.196 56.100 0.134 0.000 1.257 302 R CB -1.886 28.459 30.300 0.074 0.000 1.378 302 R HN 0.658 nan 8.270 nan 0.000 0.610 303 F N 1.515 121.533 119.950 0.113 0.000 2.128 303 F HA -0.077 4.450 4.527 0.000 0.000 0.295 303 F C 0.943 176.853 175.800 0.183 0.000 1.100 303 F CA 1.883 59.966 58.000 0.137 0.000 1.260 303 F CB 0.343 39.455 39.000 0.186 0.000 1.009 303 F HN 0.461 nan 8.300 nan 0.000 0.476 304 N N 0.204 119.066 118.700 0.271 0.000 2.575 304 N HA 0.118 4.858 4.740 0.000 0.000 0.275 304 N C -1.676 173.940 175.510 0.177 0.000 1.202 304 N CA -0.263 52.932 53.050 0.242 0.000 0.945 304 N CB -0.527 38.195 38.487 0.392 0.000 1.247 304 N HN 0.084 nan 8.380 nan 0.000 0.510 305 D N 0.181 120.643 120.400 0.104 0.000 2.256 305 D HA 0.433 5.073 4.640 0.000 0.000 0.246 305 D C 0.188 176.469 176.300 -0.031 0.000 1.042 305 D CA -0.227 53.789 54.000 0.027 0.000 0.841 305 D CB 1.830 42.657 40.800 0.045 0.000 1.223 305 D HN 0.354 nan 8.370 nan 0.000 0.470 306 T N -1.469 113.029 114.554 -0.093 0.000 2.887 306 T HA 0.785 5.135 4.350 0.000 0.000 0.292 306 T C -0.546 174.168 174.700 0.022 0.000 1.087 306 T CA -0.945 61.093 62.100 -0.103 0.000 1.009 306 T CB 2.187 70.913 68.868 -0.237 0.000 1.203 306 T HN 0.242 nan 8.240 nan 0.000 0.518 307 E N 1.086 121.317 120.200 0.051 0.000 2.287 307 E HA 0.399 4.749 4.350 0.000 0.000 0.274 307 E C -2.968 173.588 176.600 -0.073 0.000 0.896 307 E CA -2.119 54.299 56.400 0.029 0.000 0.788 307 E CB 2.372 32.070 29.700 -0.002 0.000 1.244 307 E HN 0.411 nan 8.360 nan 0.000 0.408 308 P HA -0.081 nan 4.420 nan 0.000 0.266 308 P C -0.316 176.882 177.300 -0.170 0.000 1.193 308 P CA 0.000 62.831 63.100 -0.449 0.000 0.770 308 P CB 0.532 31.969 31.700 -0.438 0.000 0.836 309 V N 0.000 119.851 119.914 -0.104 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 309 V CB 0.000 31.835 31.823 0.021 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556