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 1u7h_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYFIDVPTXS DLVHDIGVAP FIGELAAALR DDFKRWQAFD KSARVASHSE DATA SEQUENCE VGVIELXPVA DKSRYAFKYV NGHPANTARN LHTVXAFGVL ADVDSGYPVL DATA SEQUENCE LSELTIATAL RTAATSLXAA QALARPNARK XALIGNGAQS EFQALAFHKH DATA SEQUENCE LGIEEIVAYD TDPLATAKLI ANLKEYSGLT IRRASSVAEA VKGVDIITTV DATA SEQUENCE TADKAYATII TPDXLEPGXH LNAVGGDCPG KTELHADVLR NARVFVEYEP DATA SEQUENCE QTRIEGEIQQ LPADFPVVDL WRVLRGETEG RQSDSQVTVF DSVGFALEDY DATA SEQUENCE TVLRYVLQQA EKRGXGTKID LVPWVEDDPK DLFSHTRGRA G 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.542 174.700 -0.263 0.000 1.109 2 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 2 T CB 0.000 68.754 68.868 -0.190 0.000 0.612 3 Y N 1.824 122.138 120.300 0.024 0.000 2.387 3 Y HA 0.765 5.316 4.550 0.001 0.000 0.330 3 Y C -0.330 175.649 175.900 0.131 0.000 1.133 3 Y CA -0.909 57.221 58.100 0.050 0.000 1.152 3 Y CB 1.245 39.714 38.460 0.016 0.000 1.215 3 Y HN 0.653 nan 8.280 nan 0.000 0.466 4 F N 4.191 124.191 119.950 0.084 0.000 2.507 4 F HA 0.641 5.169 4.527 0.001 0.000 0.325 4 F C -1.362 174.460 175.800 0.037 0.000 1.116 4 F CA -1.924 56.090 58.000 0.023 0.000 0.930 4 F CB 0.777 39.757 39.000 -0.033 0.000 1.146 4 F HN 0.302 nan 8.300 nan 0.000 0.447 5 I N 6.675 127.030 120.570 -0.359 0.000 2.390 5 I HA 0.197 4.367 4.170 0.001 0.000 0.283 5 I C -0.777 174.863 176.117 -0.796 0.000 1.016 5 I CA -0.759 60.267 61.300 -0.457 0.000 1.151 5 I CB 1.008 38.914 38.000 -0.157 0.000 1.293 5 I HN 0.570 nan 8.210 nan 0.000 0.458 6 D N 5.559 125.370 120.400 -0.981 0.000 2.478 6 D HA 0.157 4.798 4.640 0.001 0.000 0.269 6 D C 1.103 177.236 176.300 -0.278 0.000 1.232 6 D CA -0.609 52.962 54.000 -0.714 0.000 1.059 6 D CB 0.714 41.164 40.800 -0.582 0.000 1.104 6 D HN 0.143 nan 8.370 nan 0.000 0.566 7 V N 0.298 120.124 119.914 -0.147 0.000 2.255 7 V HA -0.129 3.991 4.120 0.001 0.000 0.247 7 V C -0.572 175.477 176.094 -0.075 0.000 1.051 7 V CA 2.313 64.563 62.300 -0.083 0.000 1.018 7 V CB -1.709 30.082 31.823 -0.054 0.000 0.641 7 V HN 0.668 nan 8.190 nan 0.000 0.445 8 P HA -0.079 nan 4.420 nan 0.000 0.218 8 P C 0.919 178.184 177.300 -0.058 0.000 1.149 8 P CA 1.212 64.279 63.100 -0.055 0.000 0.817 8 P CB -0.284 31.386 31.700 -0.050 0.000 0.785 12 D N 1.983 122.412 120.400 0.048 0.000 2.144 12 D HA 0.025 4.666 4.640 0.001 0.000 0.200 12 D C 1.882 178.253 176.300 0.117 0.000 0.978 12 D CA 0.811 54.863 54.000 0.085 0.000 0.833 12 D CB -0.212 40.612 40.800 0.041 0.000 0.961 12 D HN 0.231 nan 8.370 nan 0.000 0.470 13 L N 0.688 121.961 121.223 0.084 0.000 1.994 13 L HA -0.128 4.212 4.340 0.001 0.000 0.208 13 L C 2.230 179.203 176.870 0.171 0.000 1.071 13 L CA 1.387 56.286 54.840 0.099 0.000 0.745 13 L CB -0.605 41.504 42.059 0.082 0.000 0.892 13 L HN -0.138 nan 8.230 nan 0.000 0.431 14 V N -0.539 119.482 119.914 0.178 0.000 2.343 14 V HA -0.321 3.799 4.120 0.001 0.000 0.247 14 V C 2.572 178.787 176.094 0.203 0.000 1.051 14 V CA 1.948 64.365 62.300 0.195 0.000 1.036 14 V CB -1.023 30.823 31.823 0.039 0.000 0.654 14 V HN 0.688 nan 8.190 nan 0.000 0.451 15 H N 0.367 119.490 119.070 0.088 0.000 2.387 15 H HA -0.193 4.364 4.556 0.001 0.000 0.299 15 H C 2.032 177.408 175.328 0.081 0.000 1.090 15 H CA 2.231 58.324 56.048 0.075 0.000 1.332 15 H CB -0.228 29.562 29.762 0.047 0.000 1.386 15 H HN 0.496 nan 8.280 nan 0.000 0.516 16 D N -0.766 119.640 120.400 0.009 0.000 2.183 16 D HA -0.065 4.576 4.640 0.001 0.000 0.203 16 D C 2.144 178.439 176.300 -0.008 0.000 0.969 16 D CA 1.148 55.117 54.000 -0.051 0.000 0.842 16 D CB -0.047 40.763 40.800 0.016 0.000 0.957 16 D HN 0.511 nan 8.370 nan 0.000 0.484 17 I N -0.400 120.223 120.570 0.087 0.000 2.333 17 I HA 0.151 4.322 4.170 0.001 0.000 0.246 17 I C 1.037 177.243 176.117 0.148 0.000 1.106 17 I CA 0.620 62.003 61.300 0.140 0.000 1.411 17 I CB -0.247 37.920 38.000 0.277 0.000 1.082 17 I HN 0.170 nan 8.210 nan 0.000 0.420 18 G N 0.084 108.977 108.800 0.156 0.000 2.911 18 G HA2 -0.131 3.829 3.960 0.001 0.000 0.686 18 G HA3 -0.131 3.829 3.960 0.001 0.000 0.686 18 G C 0.110 175.149 174.900 0.232 0.000 1.136 18 G CA -0.444 44.742 45.100 0.143 0.000 0.764 18 G HN -0.115 nan 8.290 nan 0.000 0.626 19 V N 2.180 122.209 119.914 0.192 0.000 2.287 19 V HA -0.136 3.985 4.120 0.001 0.000 0.248 19 V C 3.337 179.570 176.094 0.231 0.000 1.053 19 V CA 3.511 65.927 62.300 0.194 0.000 1.027 19 V CB -1.245 30.639 31.823 0.101 0.000 0.646 19 V HN 1.720 nan 8.190 nan 0.000 0.447 20 A N 0.378 123.306 122.820 0.179 0.000 1.877 20 A HA -0.116 4.205 4.320 0.001 0.000 0.216 20 A C 0.589 178.369 177.584 0.327 0.000 1.186 20 A CA 2.091 54.240 52.037 0.187 0.000 0.620 20 A CB -1.909 17.113 19.000 0.037 0.000 0.822 20 A HN 0.538 nan 8.150 nan 0.000 0.443 21 P HA -0.123 nan 4.420 nan 0.000 0.217 21 P C 1.450 178.880 177.300 0.216 0.000 1.150 21 P CA 0.882 64.114 63.100 0.220 0.000 0.832 21 P CB -0.135 31.665 31.700 0.167 0.000 0.787 22 F N -0.008 120.023 119.950 0.136 0.000 2.069 22 F HA -0.205 4.322 4.527 0.001 0.000 0.298 22 F C 2.060 177.844 175.800 -0.026 0.000 1.113 22 F CA 1.472 59.550 58.000 0.131 0.000 1.214 22 F CB -0.465 38.649 39.000 0.191 0.000 0.978 22 F HN -0.243 nan 8.300 nan 0.000 0.474 23 I N -0.100 120.690 120.570 0.366 0.000 2.226 23 I HA -0.255 3.915 4.170 0.001 0.000 0.245 23 I C 2.726 178.786 176.117 -0.094 0.000 1.100 23 I CA 1.379 62.781 61.300 0.171 0.000 1.374 23 I CB -1.291 36.827 38.000 0.197 0.000 1.057 23 I HN 0.304 nan 8.210 nan 0.000 0.413 24 G N 0.325 109.022 108.800 -0.172 0.000 2.421 24 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 24 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 24 G C 1.540 176.246 174.900 -0.323 0.000 1.171 24 G CA 0.566 45.339 45.100 -0.545 0.000 0.775 24 G HN 0.394 nan 8.290 nan 0.000 0.543 25 E N -0.420 119.635 120.200 -0.241 0.000 2.106 25 E HA -0.068 4.283 4.350 0.001 0.000 0.192 25 E C 2.373 178.699 176.600 -0.457 0.000 0.984 25 E CA 0.559 56.788 56.400 -0.286 0.000 0.806 25 E CB -0.134 29.435 29.700 -0.219 0.000 0.750 25 E HN 0.323 nan 8.360 nan 0.000 0.458 26 L N 0.804 121.672 121.223 -0.591 0.000 2.093 26 L HA -0.069 4.272 4.340 0.001 0.000 0.208 26 L C 2.146 178.852 176.870 -0.272 0.000 1.085 26 L CA 1.782 56.297 54.840 -0.541 0.000 0.755 26 L CB -0.527 41.303 42.059 -0.382 0.000 0.904 26 L HN 0.017 nan 8.230 nan 0.000 0.435 27 A N -0.525 122.149 122.820 -0.242 0.000 1.933 27 A HA -0.086 4.234 4.320 0.001 0.000 0.218 27 A C 2.445 179.920 177.584 -0.182 0.000 1.175 27 A CA 1.686 53.596 52.037 -0.213 0.000 0.628 27 A CB -1.063 17.782 19.000 -0.259 0.000 0.814 27 A HN 0.550 nan 8.150 nan 0.000 0.444 28 A N -0.160 122.551 122.820 -0.182 0.000 1.898 28 A HA 0.191 4.511 4.320 0.001 0.000 0.216 28 A C 2.494 180.038 177.584 -0.066 0.000 1.181 28 A CA 1.986 53.951 52.037 -0.119 0.000 0.620 28 A CB -0.963 17.970 19.000 -0.113 0.000 0.819 28 A HN 1.022 nan 8.150 nan 0.000 0.442 29 A N -0.351 122.417 122.820 -0.087 0.000 1.930 29 A HA 0.007 4.327 4.320 0.001 0.000 0.217 29 A C 2.160 179.780 177.584 0.060 0.000 1.175 29 A CA 1.396 53.425 52.037 -0.013 0.000 0.627 29 A CB -0.562 18.403 19.000 -0.059 0.000 0.815 29 A HN 0.461 nan 8.150 nan 0.000 0.443 30 L N -1.100 120.132 121.223 0.016 0.000 2.046 30 L HA -0.171 4.170 4.340 0.001 0.000 0.208 30 L C 2.781 179.725 176.870 0.124 0.000 1.077 30 L CA 1.704 56.597 54.840 0.089 0.000 0.747 30 L CB -0.421 41.605 42.059 -0.054 0.000 0.896 30 L HN 0.464 nan 8.230 nan 0.000 0.432 31 R N 0.168 120.673 120.500 0.008 0.000 2.091 31 R HA -0.191 4.150 4.340 0.001 0.000 0.238 31 R C 1.844 178.253 176.300 0.180 0.000 1.136 31 R CA 1.903 58.029 56.100 0.043 0.000 0.959 31 R CB -0.130 30.154 30.300 -0.026 0.000 0.856 31 R HN 0.325 nan 8.270 nan 0.000 0.437 32 D N 0.487 120.982 120.400 0.158 0.000 2.117 32 D HA -0.144 4.497 4.640 0.001 0.000 0.197 32 D C 1.422 177.893 176.300 0.284 0.000 0.987 32 D CA 1.183 55.295 54.000 0.187 0.000 0.829 32 D CB -0.324 40.560 40.800 0.140 0.000 0.961 32 D HN 0.263 nan 8.370 nan 0.000 0.460 33 D N -0.338 120.271 120.400 0.349 0.000 2.144 33 D HA -0.098 4.542 4.640 0.001 0.000 0.200 33 D C 1.924 178.537 176.300 0.521 0.000 0.978 33 D CA 0.406 54.675 54.000 0.447 0.000 0.833 33 D CB -0.315 40.722 40.800 0.394 0.000 0.961 33 D HN 0.157 nan 8.370 nan 0.000 0.470 34 F N 1.458 121.600 119.950 0.321 0.000 2.216 34 F HA -0.060 4.468 4.527 0.001 0.000 0.300 34 F C 2.284 178.353 175.800 0.448 0.000 1.085 34 F CA 0.896 59.167 58.000 0.453 0.000 1.326 34 F CB -0.126 39.077 39.000 0.338 0.000 1.027 34 F HN -0.127 nan 8.300 nan 0.000 0.497 35 K N 0.108 120.809 120.400 0.501 0.000 2.148 35 K HA -0.126 4.194 4.320 0.001 0.000 0.204 35 K C 1.347 178.148 176.600 0.335 0.000 1.050 35 K CA 1.188 57.718 56.287 0.404 0.000 0.942 35 K CB -0.133 32.531 32.500 0.274 0.000 0.724 35 K HN 0.285 nan 8.250 nan 0.000 0.446 36 R N 0.042 120.712 120.500 0.284 0.000 2.721 36 R HA 0.030 4.370 4.340 0.001 0.000 0.296 36 R C 1.110 177.477 176.300 0.111 0.000 1.174 36 R CA -0.384 55.798 56.100 0.137 0.000 1.129 36 R CB -0.537 29.787 30.300 0.040 0.000 1.316 36 R HN 0.277 nan 8.270 nan 0.000 0.571 37 W N 2.184 123.393 121.300 -0.153 0.000 2.290 37 W HA -0.279 4.382 4.660 0.001 0.000 0.311 37 W C 0.642 176.935 176.519 -0.377 0.000 1.238 37 W CA 1.975 59.082 57.345 -0.396 0.000 1.255 37 W CB 0.042 28.752 29.460 -1.250 0.000 1.145 37 W HN 0.413 nan 8.180 nan 0.000 0.506 38 Q N -0.419 119.226 119.800 -0.258 0.000 2.488 38 Q HA -0.043 4.298 4.340 0.001 0.000 0.211 38 Q C 2.095 177.974 176.000 -0.203 0.000 0.967 38 Q CA 1.043 56.727 55.803 -0.199 0.000 0.926 38 Q CB -0.285 28.395 28.738 -0.096 0.000 0.992 38 Q HN 0.229 nan 8.270 nan 0.000 0.506 39 A N -0.201 122.436 122.820 -0.305 0.000 2.218 39 A HA 0.135 4.456 4.320 0.001 0.000 0.209 39 A C -0.012 177.206 177.584 -0.611 0.000 1.168 39 A CA 0.002 51.776 52.037 -0.439 0.000 0.804 39 A CB 0.221 18.903 19.000 -0.530 0.000 0.834 39 A HN 0.138 nan 8.150 nan 0.000 0.482 40 F N -0.048 119.696 119.950 -0.344 0.000 2.422 40 F HA 0.397 4.925 4.527 0.001 0.000 0.333 40 F C 0.216 175.805 175.800 -0.353 0.000 1.095 40 F CA -1.406 56.349 58.000 -0.408 0.000 1.038 40 F CB 0.981 39.618 39.000 -0.606 0.000 1.156 40 F HN -0.001 nan 8.300 nan 0.000 0.483 41 D N 3.334 123.683 120.400 -0.084 0.000 2.422 41 D HA 0.158 4.799 4.640 0.001 0.000 0.227 41 D C -0.728 175.473 176.300 -0.165 0.000 1.190 41 D CA -0.220 53.722 54.000 -0.096 0.000 0.905 41 D CB 0.095 40.869 40.800 -0.043 0.000 1.034 41 D HN 0.403 nan 8.370 nan 0.000 0.507 42 K N 1.617 121.881 120.400 -0.227 0.000 2.098 42 K HA 0.637 4.958 4.320 0.001 0.000 0.258 42 K C -0.344 176.111 176.600 -0.243 0.000 0.973 42 K CA -0.852 55.214 56.287 -0.369 0.000 0.898 42 K CB 1.546 33.648 32.500 -0.663 0.000 1.057 42 K HN 0.464 nan 8.250 nan 0.000 0.447 43 S N -0.475 115.081 115.700 -0.240 0.000 2.547 43 S HA 0.618 5.089 4.470 0.001 0.000 0.270 43 S C -1.100 173.603 174.600 0.171 0.000 1.150 43 S CA -1.239 56.976 58.200 0.026 0.000 0.850 43 S CB 1.451 64.660 63.200 0.015 0.000 1.118 43 S HN 0.648 nan 8.310 nan 0.000 0.461 44 A N 2.454 125.476 122.820 0.337 0.000 2.401 44 A HA 0.580 4.901 4.320 0.001 0.000 0.259 44 A C 0.882 178.571 177.584 0.174 0.000 1.103 44 A CA -0.736 51.505 52.037 0.340 0.000 0.789 44 A CB -0.066 19.095 19.000 0.268 0.000 1.035 44 A HN 0.997 nan 8.150 nan 0.000 0.491 45 R N 1.331 121.922 120.500 0.151 0.000 2.756 45 R HA 0.309 4.649 4.340 0.001 0.000 0.264 45 R C -0.977 175.345 176.300 0.038 0.000 1.026 45 R CA -0.417 55.717 56.100 0.057 0.000 1.121 45 R CB 0.047 30.369 30.300 0.037 0.000 0.999 45 R HN 0.232 nan 8.270 nan 0.000 0.449 46 V N 1.685 121.598 119.914 -0.002 0.000 2.407 46 V HA 0.503 4.623 4.120 0.001 0.000 0.278 46 V C 0.249 176.302 176.094 -0.069 0.000 1.037 46 V CA -0.419 61.870 62.300 -0.018 0.000 0.900 46 V CB 1.017 32.828 31.823 -0.020 0.000 0.983 46 V HN 0.941 nan 8.190 nan 0.000 0.459 47 A N 3.692 126.452 122.820 -0.100 0.000 2.350 47 A HA 0.780 5.101 4.320 0.001 0.000 0.324 47 A C -0.124 177.272 177.584 -0.312 0.000 1.118 47 A CA -0.527 51.359 52.037 -0.253 0.000 0.783 47 A CB 1.741 20.521 19.000 -0.366 0.000 1.236 47 A HN 0.734 nan 8.150 nan 0.000 0.457 48 S N 1.787 117.288 115.700 -0.331 0.000 2.594 48 S HA 0.417 4.887 4.470 0.001 0.000 0.322 48 S C -0.659 173.780 174.600 -0.269 0.000 1.085 48 S CA -0.643 57.432 58.200 -0.209 0.000 1.116 48 S CB -0.216 62.932 63.200 -0.087 0.000 0.979 48 S HN 0.695 nan 8.310 nan 0.000 0.465 49 H N 2.568 121.626 119.070 -0.020 0.000 2.525 49 H HA 0.511 5.068 4.556 0.001 0.000 0.339 49 H C 0.598 175.908 175.328 -0.031 0.000 1.109 49 H CA -0.138 55.886 56.048 -0.039 0.000 1.352 49 H CB 1.561 31.298 29.762 -0.042 0.000 1.461 49 H HN 0.717 nan 8.280 nan 0.000 0.533 50 S N 0.500 116.241 115.700 0.069 0.000 2.740 50 S HA 0.149 4.619 4.470 0.001 0.000 0.300 50 S C 1.045 175.645 174.600 0.001 0.000 1.147 50 S CA -0.965 57.254 58.200 0.032 0.000 0.871 50 S CB 2.440 65.658 63.200 0.030 0.000 1.173 50 S HN 0.753 nan 8.310 nan 0.000 0.510 51 E N -0.579 119.621 120.200 0.000 0.000 2.153 51 E HA -0.079 4.272 4.350 0.001 0.000 0.194 51 E C 1.077 177.654 176.600 -0.038 0.000 0.988 51 E CA 1.119 57.511 56.400 -0.014 0.000 0.811 51 E CB 0.073 29.773 29.700 0.000 0.000 0.746 51 E HN 0.443 nan 8.360 nan 0.000 0.466 52 V N -0.659 119.223 119.914 -0.053 0.000 3.528 52 V HA 0.393 4.514 4.120 0.001 0.000 0.294 52 V C 0.256 176.197 176.094 -0.255 0.000 1.404 52 V CA 0.642 62.893 62.300 -0.081 0.000 1.065 52 V CB 0.902 32.727 31.823 0.004 0.000 0.904 52 V HN 0.371 nan 8.190 nan 0.000 0.435 53 G N -0.941 107.617 108.800 -0.403 0.000 2.494 53 G HA2 0.522 4.482 3.960 0.001 0.000 0.308 53 G HA3 0.522 4.482 3.960 0.001 0.000 0.308 53 G C -1.867 172.781 174.900 -0.420 0.000 1.263 53 G CA 0.357 44.988 45.100 -0.782 0.000 0.840 53 G HN 0.473 nan 8.290 nan 0.000 0.479 54 V N -0.468 119.230 119.914 -0.360 0.000 3.120 54 V HA 0.761 4.882 4.120 0.001 0.000 0.303 54 V C -1.528 174.539 176.094 -0.045 0.000 1.238 54 V CA -0.833 61.380 62.300 -0.146 0.000 1.008 54 V CB 1.982 33.723 31.823 -0.136 0.000 1.064 54 V HN 0.745 nan 8.190 nan 0.000 0.434 55 I N 4.454 124.955 120.570 -0.115 0.000 2.466 55 I HA 0.598 4.769 4.170 0.001 0.000 0.289 55 I C -0.555 175.406 176.117 -0.259 0.000 1.026 55 I CA -0.389 60.797 61.300 -0.189 0.000 1.078 55 I CB 2.051 39.989 38.000 -0.104 0.000 1.249 55 I HN 0.671 nan 8.210 nan 0.000 0.429 56 E N 6.214 126.214 120.200 -0.333 0.000 2.369 56 E HA 0.708 5.058 4.350 0.001 0.000 0.270 56 E C -1.241 175.223 176.600 -0.226 0.000 0.909 56 E CA -0.842 55.416 56.400 -0.235 0.000 0.775 56 E CB 3.169 32.770 29.700 -0.166 0.000 1.270 56 E HN 0.365 nan 8.360 nan 0.000 0.445 60 V N -0.894 118.719 119.914 -0.502 0.000 3.177 60 V HA 0.797 4.918 4.120 0.001 0.000 0.287 60 V C -1.872 173.989 176.094 -0.390 0.000 1.465 60 V CA 0.326 62.343 62.300 -0.470 0.000 1.020 60 V CB 1.701 33.123 31.823 -0.667 0.000 1.152 60 V HN 1.389 nan 8.190 nan 0.000 0.448 61 A N 3.519 126.228 122.820 -0.184 0.000 2.605 61 A HA 0.885 5.206 4.320 0.001 0.000 0.294 61 A C -1.467 176.149 177.584 0.054 0.000 1.062 61 A CA 0.026 52.064 52.037 0.002 0.000 0.682 61 A CB 1.856 20.946 19.000 0.150 0.000 1.278 61 A HN 1.233 nan 8.150 nan 0.000 0.410 62 D N 0.099 120.527 120.400 0.048 0.000 2.668 62 D HA 0.372 5.013 4.640 0.001 0.000 0.249 62 D C 0.217 176.492 176.300 -0.043 0.000 1.150 62 D CA -0.441 53.470 54.000 -0.149 0.000 1.090 62 D CB 0.333 40.888 40.800 -0.407 0.000 1.244 62 D HN 0.179 nan 8.370 nan 0.000 0.636 63 K N -0.594 119.758 120.400 -0.081 0.000 2.362 63 K HA 0.085 4.406 4.320 0.001 0.000 0.200 63 K C 1.449 178.066 176.600 0.029 0.000 1.046 63 K CA 0.643 56.916 56.287 -0.023 0.000 0.952 63 K CB -0.033 32.441 32.500 -0.045 0.000 0.753 63 K HN 0.347 nan 8.250 nan 0.000 0.466 64 S N -0.216 115.520 115.700 0.059 0.000 2.665 64 S HA 0.169 4.639 4.470 0.001 0.000 0.240 64 S C 0.509 175.199 174.600 0.150 0.000 1.081 64 S CA -0.101 58.155 58.200 0.094 0.000 0.887 64 S CB 0.754 64.004 63.200 0.084 0.000 0.805 64 S HN 0.144 nan 8.310 nan 0.000 0.486 65 R N 0.014 120.645 120.500 0.218 0.000 2.740 65 R HA 0.585 4.925 4.340 0.001 0.000 0.282 65 R C -1.662 174.853 176.300 0.359 0.000 0.969 65 R CA -0.625 55.643 56.100 0.279 0.000 0.918 65 R CB 1.717 32.181 30.300 0.272 0.000 1.175 65 R HN 0.279 nan 8.270 nan 0.000 0.464 66 Y N 0.700 121.119 120.300 0.198 0.000 2.446 66 Y HA 0.729 5.280 4.550 0.001 0.000 0.345 66 Y C -1.350 174.666 175.900 0.194 0.000 0.984 66 Y CA -0.593 57.617 58.100 0.184 0.000 1.058 66 Y CB 1.911 40.452 38.460 0.134 0.000 1.220 66 Y HN 0.761 nan 8.280 nan 0.000 0.455 67 A N 5.639 128.228 122.820 -0.386 0.000 2.572 67 A HA 0.810 5.130 4.320 0.001 0.000 0.295 67 A C -2.034 175.370 177.584 -0.301 0.000 1.072 67 A CA -0.492 51.439 52.037 -0.177 0.000 0.691 67 A CB 1.144 20.136 19.000 -0.013 0.000 1.291 67 A HN 1.032 nan 8.150 nan 0.000 0.404 68 F N -0.163 119.678 119.950 -0.182 0.000 2.678 68 F HA 0.821 5.349 4.527 0.001 0.000 0.308 68 F C -1.135 174.617 175.800 -0.081 0.000 1.118 68 F CA -0.758 57.151 58.000 -0.152 0.000 0.959 68 F CB 1.541 40.526 39.000 -0.025 0.000 1.305 68 F HN 0.664 nan 8.300 nan 0.000 0.443 69 K N 2.851 123.233 120.400 -0.029 0.000 2.427 69 K HA 0.437 4.757 4.320 0.001 0.000 0.252 69 K C -2.277 174.318 176.600 -0.008 0.000 0.931 69 K CA -0.834 55.345 56.287 -0.181 0.000 0.793 69 K CB 2.115 34.526 32.500 -0.148 0.000 1.211 69 K HN 0.878 nan 8.250 nan 0.000 0.426 70 Y N 3.942 124.019 120.300 -0.371 0.000 2.320 70 Y HA 0.568 5.118 4.550 0.001 0.000 0.334 70 Y C -1.400 174.284 175.900 -0.360 0.000 1.055 70 Y CA -0.405 57.462 58.100 -0.390 0.000 1.143 70 Y CB 1.378 39.298 38.460 -0.899 0.000 1.193 70 Y HN 0.305 nan 8.280 nan 0.000 0.477 71 V N 7.684 127.216 119.914 -0.636 0.000 3.048 71 V HA 0.418 4.539 4.120 0.001 0.000 0.303 71 V C -1.730 174.121 176.094 -0.405 0.000 1.214 71 V CA -0.692 61.392 62.300 -0.360 0.000 0.984 71 V CB 2.076 33.802 31.823 -0.161 0.000 1.054 71 V HN 1.028 nan 8.190 nan 0.000 0.430 72 N N 3.565 122.164 118.700 -0.168 0.000 2.457 72 N HA 0.729 5.469 4.740 0.001 0.000 0.290 72 N C -0.472 175.096 175.510 0.097 0.000 1.232 72 N CA -0.139 52.900 53.050 -0.019 0.000 0.852 72 N CB 2.565 41.086 38.487 0.057 0.000 1.313 72 N HN 1.036 nan 8.380 nan 0.000 0.522 73 G N 0.379 109.310 108.800 0.218 0.000 2.975 73 G HA2 0.375 4.336 3.960 0.001 0.000 0.299 73 G HA3 0.375 4.336 3.960 0.001 0.000 0.299 73 G C -1.838 173.143 174.900 0.134 0.000 1.587 73 G CA -0.369 44.813 45.100 0.137 0.000 1.052 73 G HN 0.630 nan 8.290 nan 0.000 0.545 74 H N 2.984 122.065 119.070 0.017 0.000 2.675 74 H HA 0.321 4.878 4.556 0.001 0.000 0.258 74 H C -1.924 173.415 175.328 0.019 0.000 1.271 74 H CA -1.960 54.100 56.048 0.021 0.000 1.462 74 H CB 2.115 31.897 29.762 0.033 0.000 1.467 74 H HN 0.231 nan 8.280 nan 0.000 0.501 75 P HA -0.206 nan 4.420 nan 0.000 0.217 75 P C 1.244 178.573 177.300 0.049 0.000 1.148 75 P CA 1.631 64.758 63.100 0.044 0.000 0.828 75 P CB 0.387 32.092 31.700 0.008 0.000 0.783 76 A N -1.157 121.699 122.820 0.060 0.000 2.209 76 A HA -0.122 4.199 4.320 0.001 0.000 0.212 76 A C 1.957 179.579 177.584 0.064 0.000 1.158 76 A CA 1.011 53.080 52.037 0.054 0.000 0.742 76 A CB -1.199 17.832 19.000 0.051 0.000 0.790 76 A HN 0.095 nan 8.150 nan 0.000 0.472 77 N N 0.530 119.285 118.700 0.091 0.000 2.205 77 N HA -0.144 4.597 4.740 0.001 0.000 0.186 77 N C 1.933 177.468 175.510 0.043 0.000 1.015 77 N CA 2.058 55.152 53.050 0.075 0.000 0.862 77 N CB -0.583 37.958 38.487 0.090 0.000 0.986 77 N HN 0.686 nan 8.380 nan 0.000 0.429 78 T N -2.367 112.201 114.554 0.024 0.000 2.881 78 T HA 0.025 4.376 4.350 0.001 0.000 0.270 78 T C 1.833 176.533 174.700 -0.000 0.000 1.068 78 T CA 1.059 63.156 62.100 -0.005 0.000 1.131 78 T CB -0.332 68.520 68.868 -0.027 0.000 0.871 78 T HN 0.164 nan 8.240 nan 0.000 0.479 79 A N 1.669 124.496 122.820 0.011 0.000 2.119 79 A HA 0.143 4.464 4.320 0.001 0.000 0.217 79 A C 2.240 179.832 177.584 0.014 0.000 1.153 79 A CA 0.461 52.504 52.037 0.010 0.000 0.692 79 A CB -0.360 18.648 19.000 0.014 0.000 0.799 79 A HN 0.548 nan 8.150 nan 0.000 0.458 80 R N -1.110 119.403 120.500 0.021 0.000 2.507 80 R HA 0.180 4.521 4.340 0.001 0.000 0.298 80 R C -0.324 175.991 176.300 0.025 0.000 0.999 80 R CA 0.090 56.204 56.100 0.024 0.000 1.082 80 R CB -0.040 30.278 30.300 0.030 0.000 1.246 80 R HN 0.491 nan 8.270 nan 0.000 0.553 81 N N 0.321 119.032 118.700 0.019 0.000 2.741 81 N HA -0.181 4.560 4.740 0.001 0.000 0.250 81 N C -1.129 174.410 175.510 0.050 0.000 1.115 81 N CA 0.798 53.861 53.050 0.022 0.000 0.724 81 N CB -0.900 37.601 38.487 0.024 0.000 1.090 81 N HN 0.224 nan 8.380 nan 0.000 0.558 82 L N -0.119 121.137 121.223 0.056 0.000 2.330 82 L HA 0.410 4.751 4.340 0.001 0.000 0.271 82 L C 0.753 177.694 176.870 0.119 0.000 1.013 82 L CA -0.906 53.999 54.840 0.108 0.000 0.816 82 L CB 1.202 43.306 42.059 0.075 0.000 1.287 82 L HN 0.217 nan 8.230 nan 0.000 0.435 83 H N 0.552 119.639 119.070 0.028 0.000 2.764 83 H HA 0.026 4.583 4.556 0.001 0.000 0.341 83 H C 0.429 175.782 175.328 0.042 0.000 1.072 83 H CA -0.172 55.898 56.048 0.037 0.000 1.444 83 H CB 1.558 31.344 29.762 0.040 0.000 1.458 83 H HN 0.661 nan 8.280 nan 0.000 0.572 84 T N 2.689 117.316 114.554 0.121 0.000 2.788 84 T HA -0.049 4.301 4.350 0.001 0.000 0.268 84 T C 1.100 175.880 174.700 0.134 0.000 1.044 84 T CA 0.750 62.918 62.100 0.113 0.000 1.139 84 T CB 0.162 69.073 68.868 0.071 0.000 0.867 84 T HN 0.209 nan 8.240 nan 0.000 0.454 88 F N -1.387 118.628 119.950 0.109 0.000 2.693 88 F HA 0.937 5.464 4.527 0.001 0.000 0.309 88 F C 0.029 175.790 175.800 -0.065 0.000 1.129 88 F CA -0.247 57.767 58.000 0.022 0.000 0.948 88 F CB 1.057 40.068 39.000 0.018 0.000 1.315 88 F HN 1.506 nan 8.300 nan 0.000 0.447 89 G N 0.214 109.024 108.800 0.017 0.000 2.645 89 G HA2 0.661 4.622 3.960 0.001 0.000 0.292 89 G HA3 0.661 4.622 3.960 0.001 0.000 0.292 89 G C -2.495 172.224 174.900 -0.301 0.000 1.415 89 G CA -1.028 43.854 45.100 -0.363 0.000 0.785 89 G HN 0.858 nan 8.290 nan 0.000 0.483 90 V N -0.065 119.525 119.914 -0.540 0.000 2.841 90 V HA 0.651 4.772 4.120 0.001 0.000 0.310 90 V C -1.197 174.851 176.094 -0.076 0.000 1.090 90 V CA -0.737 61.432 62.300 -0.218 0.000 0.930 90 V CB 1.941 33.704 31.823 -0.100 0.000 1.014 90 V HN 0.762 nan 8.190 nan 0.000 0.425 91 L N 3.868 125.099 121.223 0.013 0.000 2.325 91 L HA 0.948 5.288 4.340 0.001 0.000 0.281 91 L C -0.044 176.902 176.870 0.126 0.000 1.004 91 L CA -0.011 54.860 54.840 0.053 0.000 0.823 91 L CB 1.096 43.149 42.059 -0.009 0.000 1.236 91 L HN 0.859 nan 8.230 nan 0.000 0.415 92 A N 3.228 126.180 122.820 0.220 0.000 2.423 92 A HA 0.598 4.919 4.320 0.001 0.000 0.304 92 A C -1.279 176.438 177.584 0.222 0.000 1.104 92 A CA -0.678 51.488 52.037 0.215 0.000 0.757 92 A CB 1.106 20.238 19.000 0.220 0.000 1.313 92 A HN 0.699 nan 8.150 nan 0.000 0.423 93 D N 0.751 121.275 120.400 0.206 0.000 2.317 93 D HA 0.349 4.990 4.640 0.001 0.000 0.252 93 D C 0.981 177.376 176.300 0.159 0.000 1.174 93 D CA -0.100 54.013 54.000 0.188 0.000 0.866 93 D CB 1.103 42.028 40.800 0.208 0.000 1.127 93 D HN 0.085 nan 8.370 nan 0.000 0.467 94 V N 3.606 123.610 119.914 0.150 0.000 2.343 94 V HA -0.188 3.933 4.120 0.001 0.000 0.247 94 V C 1.395 177.535 176.094 0.078 0.000 1.051 94 V CA 1.619 63.991 62.300 0.120 0.000 1.036 94 V CB -0.345 31.552 31.823 0.124 0.000 0.654 94 V HN 0.663 nan 8.190 nan 0.000 0.451 95 D N -0.234 120.212 120.400 0.076 0.000 2.371 95 D HA -0.039 4.602 4.640 0.001 0.000 0.221 95 D C 2.023 178.356 176.300 0.054 0.000 0.986 95 D CA 1.375 55.407 54.000 0.055 0.000 0.899 95 D CB 0.273 41.101 40.800 0.047 0.000 0.902 95 D HN 0.659 nan 8.370 nan 0.000 0.530 96 S N -2.445 113.303 115.700 0.079 0.000 2.653 96 S HA 0.337 4.807 4.470 0.001 0.000 0.259 96 S C 1.730 176.392 174.600 0.102 0.000 1.076 96 S CA 0.539 58.793 58.200 0.089 0.000 1.051 96 S CB 1.110 64.381 63.200 0.118 0.000 0.994 96 S HN 0.170 nan 8.310 nan 0.000 0.552 97 G N 0.716 109.574 108.800 0.097 0.000 2.176 97 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 97 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 97 G C -0.120 174.840 174.900 0.101 0.000 0.979 97 G CA 0.236 45.366 45.100 0.049 0.000 0.641 97 G HN 0.716 nan 8.290 nan 0.000 0.530 98 Y N 3.538 123.878 120.300 0.066 0.000 2.544 98 Y HA 0.450 5.001 4.550 0.001 0.000 0.330 98 Y C -1.688 174.273 175.900 0.102 0.000 1.136 98 Y CA -1.373 56.786 58.100 0.099 0.000 1.417 98 Y CB 1.009 39.561 38.460 0.154 0.000 1.229 98 Y HN 0.113 nan 8.280 nan 0.000 0.532 99 P HA 0.033 nan 4.420 nan 0.000 0.286 99 P C 0.079 177.214 177.300 -0.274 0.000 1.321 99 P CA 0.128 63.077 63.100 -0.252 0.000 0.790 99 P CB 1.553 33.117 31.700 -0.226 0.000 0.897 100 V N 4.046 123.981 119.914 0.036 0.000 2.535 100 V HA -0.039 4.082 4.120 0.001 0.000 0.246 100 V C 1.202 177.373 176.094 0.129 0.000 1.045 100 V CA 1.316 63.713 62.300 0.162 0.000 1.058 100 V CB -0.459 31.485 31.823 0.201 0.000 0.689 100 V HN 0.425 nan 8.190 nan 0.000 0.461 101 L N 0.215 121.488 121.223 0.083 0.000 2.431 101 L HA 0.707 5.048 4.340 0.001 0.000 0.266 101 L C -1.272 175.641 176.870 0.072 0.000 0.978 101 L CA -0.597 54.301 54.840 0.097 0.000 0.822 101 L CB 1.961 44.065 42.059 0.075 0.000 1.310 101 L HN 0.072 nan 8.230 nan 0.000 0.409 102 L N 4.017 125.315 121.223 0.126 0.000 2.333 102 L HA 0.873 5.213 4.340 0.001 0.000 0.280 102 L C -0.828 176.207 176.870 0.275 0.000 1.004 102 L CA 0.333 55.261 54.840 0.145 0.000 0.820 102 L CB 1.734 43.840 42.059 0.078 0.000 1.247 102 L HN 0.711 nan 8.230 nan 0.000 0.416 103 S N 2.350 118.174 115.700 0.206 0.000 2.546 103 S HA 0.633 5.104 4.470 0.001 0.000 0.274 103 S C -1.116 173.594 174.600 0.183 0.000 1.121 103 S CA -0.624 57.675 58.200 0.166 0.000 0.887 103 S CB 1.205 64.448 63.200 0.072 0.000 1.094 103 S HN 0.827 nan 8.310 nan 0.000 0.474 104 E N 2.736 123.007 120.200 0.118 0.000 2.404 104 E HA 0.289 4.640 4.350 0.001 0.000 0.261 104 E C -0.172 176.482 176.600 0.090 0.000 1.074 104 E CA 0.129 56.602 56.400 0.122 0.000 0.917 104 E CB 0.232 29.947 29.700 0.025 0.000 0.965 104 E HN 0.575 nan 8.360 nan 0.000 0.433 105 L N 2.323 123.603 121.223 0.094 0.000 3.521 105 L HA 0.120 4.461 4.340 0.001 0.000 0.323 105 L C 0.831 177.701 176.870 -0.000 0.000 1.268 105 L CA 0.045 54.906 54.840 0.035 0.000 1.064 105 L CB 0.347 42.417 42.059 0.018 0.000 1.455 105 L HN 0.673 nan 8.230 nan 0.000 0.622 106 T N 0.256 114.812 114.554 0.002 0.000 2.732 106 T HA -0.044 4.307 4.350 0.001 0.000 0.261 106 T C 1.912 176.555 174.700 -0.094 0.000 1.040 106 T CA 1.361 63.442 62.100 -0.032 0.000 1.145 106 T CB 0.092 68.929 68.868 -0.052 0.000 0.866 106 T HN 0.156 nan 8.240 nan 0.000 0.427 107 I N 1.502 122.011 120.570 -0.101 0.000 2.252 107 I HA -0.136 4.035 4.170 0.001 0.000 0.245 107 I C 2.944 178.900 176.117 -0.269 0.000 1.102 107 I CA 1.056 62.253 61.300 -0.171 0.000 1.385 107 I CB -0.491 37.455 38.000 -0.091 0.000 1.064 107 I HN 0.181 nan 8.210 nan 0.000 0.414 108 A N 0.258 122.983 122.820 -0.158 0.000 1.972 108 A HA -0.205 4.116 4.320 0.001 0.000 0.219 108 A C 2.373 179.885 177.584 -0.120 0.000 1.169 108 A CA 2.384 54.349 52.037 -0.119 0.000 0.635 108 A CB -1.051 17.957 19.000 0.013 0.000 0.810 108 A HN 0.386 nan 8.150 nan 0.000 0.446 109 T N 0.123 114.606 114.554 -0.118 0.000 2.746 109 T HA -0.020 4.330 4.350 0.001 0.000 0.267 109 T C 2.221 176.824 174.700 -0.162 0.000 1.039 109 T CA 1.536 63.580 62.100 -0.094 0.000 1.142 109 T CB -0.398 68.432 68.868 -0.063 0.000 0.866 109 T HN 0.608 nan 8.240 nan 0.000 0.444 110 A N 1.021 123.638 122.820 -0.338 0.000 1.933 110 A HA 0.021 4.342 4.320 0.001 0.000 0.218 110 A C 2.273 179.579 177.584 -0.464 0.000 1.175 110 A CA 1.176 52.890 52.037 -0.538 0.000 0.628 110 A CB -0.760 17.498 19.000 -1.236 0.000 0.814 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 L N -0.527 120.427 121.223 -0.449 0.000 2.056 111 L HA -0.185 4.155 4.340 0.001 0.000 0.207 111 L C 2.773 179.642 176.870 -0.001 0.000 1.078 111 L CA 1.708 56.440 54.840 -0.180 0.000 0.749 111 L CB -0.440 41.428 42.059 -0.317 0.000 0.901 111 L HN 0.542 nan 8.230 nan 0.000 0.433 112 R N -0.718 119.786 120.500 0.007 0.000 2.148 112 R HA -0.052 4.289 4.340 0.001 0.000 0.223 112 R C 1.781 178.118 176.300 0.063 0.000 1.088 112 R CA 1.576 57.712 56.100 0.060 0.000 0.985 112 R CB -1.720 28.624 30.300 0.073 0.000 0.880 112 R HN 0.049 nan 8.270 nan 0.000 0.451 113 T N 0.475 115.056 114.554 0.045 0.000 2.857 113 T HA 0.091 4.442 4.350 0.001 0.000 0.266 113 T C 1.940 176.712 174.700 0.121 0.000 1.048 113 T CA 1.351 63.507 62.100 0.093 0.000 1.139 113 T CB -0.333 68.575 68.868 0.067 0.000 0.874 113 T HN 0.450 nan 8.240 nan 0.000 0.455 114 A N 1.468 124.348 122.820 0.100 0.000 1.898 114 A HA 0.241 4.562 4.320 0.001 0.000 0.216 114 A C 2.621 180.229 177.584 0.040 0.000 1.181 114 A CA 1.649 53.762 52.037 0.127 0.000 0.620 114 A CB -1.025 18.084 19.000 0.181 0.000 0.819 114 A HN 0.483 nan 8.150 nan 0.000 0.442 115 A N -0.950 121.885 122.820 0.024 0.000 1.902 115 A HA -0.075 4.246 4.320 0.001 0.000 0.217 115 A C 2.299 179.832 177.584 -0.086 0.000 1.181 115 A CA 2.269 54.277 52.037 -0.049 0.000 0.623 115 A CB -1.202 17.777 19.000 -0.035 0.000 0.818 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 T N -0.200 114.348 114.554 -0.009 0.000 2.777 116 T HA -0.091 4.260 4.350 0.001 0.000 0.266 116 T C 2.264 176.960 174.700 -0.006 0.000 1.040 116 T CA 1.633 63.727 62.100 -0.011 0.000 1.141 116 T CB -0.284 68.684 68.868 0.168 0.000 0.868 116 T HN 0.451 nan 8.240 nan 0.000 0.444 117 S N 0.841 116.623 115.700 0.137 0.000 2.382 117 S HA 0.029 4.499 4.470 0.001 0.000 0.228 117 S C 0.965 175.531 174.600 -0.056 0.000 1.027 117 S CA 0.247 58.583 58.200 0.226 0.000 0.991 117 S CB -0.421 63.013 63.200 0.390 0.000 0.823 117 S HN 0.318 nan 8.310 nan 0.000 0.469 121 A N 0.407 123.038 122.820 -0.315 0.000 1.908 121 A HA -0.172 4.148 4.320 0.001 0.000 0.218 121 A C 1.929 179.335 177.584 -0.298 0.000 1.181 121 A CA 2.057 53.919 52.037 -0.291 0.000 0.627 121 A CB -0.722 18.349 19.000 0.118 0.000 0.818 121 A HN 0.646 nan 8.150 nan 0.000 0.445 122 Q N -0.900 118.747 119.800 -0.255 0.000 2.135 122 Q HA -0.111 4.230 4.340 0.001 0.000 0.204 122 Q C 2.178 178.043 176.000 -0.226 0.000 0.981 122 Q CA 1.489 57.169 55.803 -0.206 0.000 0.856 122 Q CB -0.311 28.311 28.738 -0.193 0.000 0.902 122 Q HN 0.702 nan 8.270 nan 0.000 0.425 123 A N -0.393 122.252 122.820 -0.293 0.000 2.147 123 A HA 0.112 4.432 4.320 0.001 0.000 0.211 123 A C 1.666 179.028 177.584 -0.370 0.000 1.160 123 A CA 0.367 52.227 52.037 -0.295 0.000 0.781 123 A CB 0.207 19.026 19.000 -0.302 0.000 0.842 123 A HN 0.233 nan 8.150 nan 0.000 0.475 124 L N -1.753 119.181 121.223 -0.482 0.000 2.577 124 L HA 0.355 4.695 4.340 0.001 0.000 0.225 124 L C 1.320 177.934 176.870 -0.427 0.000 1.053 124 L CA 0.272 54.783 54.840 -0.549 0.000 0.866 124 L CB -0.193 41.416 42.059 -0.750 0.000 1.132 124 L HN 0.257 nan 8.230 nan 0.000 0.486 125 A N 0.780 123.304 122.820 -0.494 0.000 2.287 125 A HA 0.421 4.741 4.320 0.001 0.000 0.273 125 A C 0.103 177.625 177.584 -0.103 0.000 1.091 125 A CA -0.322 51.566 52.037 -0.248 0.000 0.817 125 A CB 0.233 19.131 19.000 -0.171 0.000 1.069 125 A HN 0.181 nan 8.150 nan 0.000 0.492 126 R N 1.373 121.859 120.500 -0.023 0.000 2.537 126 R HA 0.126 4.467 4.340 0.001 0.000 0.280 126 R C -1.444 174.848 176.300 -0.013 0.000 1.058 126 R CA -0.985 55.108 56.100 -0.011 0.000 1.057 126 R CB 0.470 30.779 30.300 0.014 0.000 0.973 126 R HN 0.588 nan 8.270 nan 0.000 0.438 127 P HA -0.145 nan 4.420 nan 0.000 0.225 127 P C -0.083 177.217 177.300 0.000 0.000 1.148 127 P CA 1.222 64.312 63.100 -0.018 0.000 0.779 127 P CB 0.179 31.865 31.700 -0.024 0.000 0.780 128 N N -0.400 118.305 118.700 0.007 0.000 2.276 128 N HA 0.173 4.913 4.740 0.001 0.000 0.212 128 N C 0.338 175.863 175.510 0.025 0.000 1.127 128 N CA -0.496 52.562 53.050 0.014 0.000 0.834 128 N CB -0.692 37.801 38.487 0.011 0.000 1.014 128 N HN -0.026 nan 8.380 nan 0.000 0.491 129 A N 1.415 124.255 122.820 0.034 0.000 2.498 129 A HA 0.324 4.644 4.320 0.001 0.000 0.239 129 A C 1.144 178.760 177.584 0.054 0.000 1.068 129 A CA -0.255 51.810 52.037 0.048 0.000 0.766 129 A CB 0.225 19.266 19.000 0.068 0.000 1.003 129 A HN 0.652 nan 8.150 nan 0.000 0.497 130 R N 0.603 121.133 120.500 0.049 0.000 2.637 130 R HA 0.330 4.671 4.340 0.001 0.000 0.262 130 R C 0.415 176.744 176.300 0.048 0.000 0.959 130 R CA -0.067 56.065 56.100 0.053 0.000 1.061 130 R CB 0.257 30.582 30.300 0.042 0.000 1.610 130 R HN 0.532 nan 8.270 nan 0.000 0.548 134 L N 4.098 125.314 121.223 -0.012 0.000 2.353 134 L HA 0.645 4.986 4.340 0.001 0.000 0.270 134 L C -1.164 175.725 176.870 0.032 0.000 1.003 134 L CA -0.545 54.291 54.840 -0.006 0.000 0.862 134 L CB 0.948 43.003 42.059 -0.007 0.000 1.221 134 L HN 0.563 nan 8.230 nan 0.000 0.430 135 I N 4.948 125.542 120.570 0.040 0.000 2.304 135 I HA 0.670 4.841 4.170 0.001 0.000 0.291 135 I C 0.782 176.920 176.117 0.036 0.000 1.018 135 I CA -0.506 60.838 61.300 0.074 0.000 1.260 135 I CB 0.358 38.414 38.000 0.094 0.000 1.390 135 I HN 0.741 nan 8.210 nan 0.000 0.475 136 G N 5.489 114.289 108.800 -0.000 0.000 3.445 136 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 136 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 136 G C -0.428 174.464 174.900 -0.014 0.000 1.113 136 G CA -0.835 44.254 45.100 -0.018 0.000 0.974 136 G HN 0.759 nan 8.290 nan 0.000 0.492 137 N N 1.352 120.029 118.700 -0.038 0.000 2.541 137 N HA 0.428 5.169 4.740 0.001 0.000 0.297 137 N C 1.270 176.773 175.510 -0.012 0.000 1.503 137 N CA -0.121 52.915 53.050 -0.022 0.000 0.919 137 N CB 0.996 39.457 38.487 -0.044 0.000 1.305 137 N HN 0.764 nan 8.380 nan 0.000 0.501 138 G N 0.240 109.042 108.800 0.003 0.000 2.714 138 G HA2 0.401 4.362 3.960 0.001 0.000 0.197 138 G HA3 0.401 4.362 3.960 0.001 0.000 0.197 138 G C 1.147 176.079 174.900 0.052 0.000 1.449 138 G CA 0.172 45.276 45.100 0.008 0.000 1.065 138 G HN 0.182 nan 8.290 nan 0.000 0.575 139 A N -1.159 121.696 122.820 0.059 0.000 1.917 139 A HA -0.134 4.187 4.320 0.001 0.000 0.219 139 A C 2.309 180.045 177.584 0.254 0.000 1.182 139 A CA 2.257 54.378 52.037 0.140 0.000 0.633 139 A CB -0.512 18.557 19.000 0.114 0.000 0.819 139 A HN 0.434 nan 8.150 nan 0.000 0.448 140 Q N 0.118 120.030 119.800 0.186 0.000 2.245 140 Q HA -0.094 4.246 4.340 0.001 0.000 0.201 140 Q C 2.447 178.618 176.000 0.286 0.000 0.955 140 Q CA 1.492 57.434 55.803 0.232 0.000 0.870 140 Q CB -0.819 27.998 28.738 0.132 0.000 0.945 140 Q HN 0.879 nan 8.270 nan 0.000 0.461 141 S N 1.402 117.209 115.700 0.177 0.000 2.368 141 S HA -0.257 4.214 4.470 0.001 0.000 0.226 141 S C 1.766 176.423 174.600 0.095 0.000 1.044 141 S CA 1.621 59.892 58.200 0.119 0.000 1.062 141 S CB -0.320 62.914 63.200 0.057 0.000 0.931 141 S HN 0.264 nan 8.310 nan 0.000 0.440 142 E N 1.098 121.315 120.200 0.028 0.000 2.118 142 E HA 0.006 4.357 4.350 0.001 0.000 0.195 142 E C 1.677 178.176 176.600 -0.168 0.000 0.992 142 E CA 1.506 57.824 56.400 -0.136 0.000 0.804 142 E CB -0.555 28.958 29.700 -0.312 0.000 0.741 142 E HN 0.724 nan 8.360 nan 0.000 0.458 143 F N 0.857 120.831 119.950 0.039 0.000 2.146 143 F HA -0.160 4.367 4.527 0.001 0.000 0.298 143 F C 2.465 178.316 175.800 0.085 0.000 1.096 143 F CA 0.974 59.000 58.000 0.044 0.000 1.275 143 F CB -0.308 38.715 39.000 0.038 0.000 1.008 143 F HN -0.027 nan 8.300 nan 0.000 0.480 144 Q N 0.417 120.406 119.800 0.313 0.000 2.050 144 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 144 Q C 2.615 178.826 176.000 0.352 0.000 0.980 144 Q CA 1.515 57.523 55.803 0.342 0.000 0.840 144 Q CB -0.998 27.919 28.738 0.298 0.000 0.898 144 Q HN 0.439 nan 8.270 nan 0.000 0.424 145 A N 1.222 124.156 122.820 0.189 0.000 1.873 145 A HA -0.180 4.141 4.320 0.001 0.000 0.218 145 A C 2.257 179.907 177.584 0.111 0.000 1.193 145 A CA 1.364 53.475 52.037 0.124 0.000 0.629 145 A CB -0.872 18.136 19.000 0.013 0.000 0.826 145 A HN 0.314 nan 8.150 nan 0.000 0.447 146 L N -1.055 120.171 121.223 0.005 0.000 2.093 146 L HA -0.181 4.160 4.340 0.001 0.000 0.208 146 L C 3.126 180.002 176.870 0.010 0.000 1.085 146 L CA 0.926 55.718 54.840 -0.080 0.000 0.755 146 L CB -0.591 41.341 42.059 -0.211 0.000 0.904 146 L HN 0.484 nan 8.230 nan 0.000 0.435 147 A N 0.042 122.915 122.820 0.089 0.000 1.883 147 A HA -0.232 4.089 4.320 0.001 0.000 0.217 147 A C 1.998 179.559 177.584 -0.038 0.000 1.186 147 A CA 1.667 53.737 52.037 0.056 0.000 0.624 147 A CB -0.795 18.201 19.000 -0.006 0.000 0.822 147 A HN 0.307 nan 8.150 nan 0.000 0.444 148 F N -1.225 118.771 119.950 0.075 0.000 2.206 148 F HA -0.054 4.473 4.527 0.001 0.000 0.298 148 F C 2.327 178.156 175.800 0.047 0.000 1.090 148 F CA 1.663 59.703 58.000 0.066 0.000 1.323 148 F CB -0.533 38.511 39.000 0.074 0.000 1.028 148 F HN 0.494 nan 8.300 nan 0.000 0.492 149 H N 0.432 119.566 119.070 0.107 0.000 2.326 149 H HA -0.045 4.511 4.556 0.001 0.000 0.301 149 H C 2.002 177.287 175.328 -0.071 0.000 1.081 149 H CA 1.735 57.787 56.048 0.007 0.000 1.334 149 H CB 0.033 29.761 29.762 -0.057 0.000 1.385 149 H HN -0.182 nan 8.280 nan 0.000 0.504 150 K N -0.438 119.738 120.400 -0.373 0.000 2.228 150 K HA -0.023 4.298 4.320 0.001 0.000 0.202 150 K C 1.142 177.380 176.600 -0.604 0.000 1.051 150 K CA 0.950 56.887 56.287 -0.583 0.000 0.960 150 K CB 0.145 32.277 32.500 -0.612 0.000 0.743 150 K HN 0.594 nan 8.250 nan 0.000 0.458 151 H N -1.527 117.467 119.070 -0.126 0.000 2.986 151 H HA 0.189 4.745 4.556 0.001 0.000 0.267 151 H C 0.450 175.712 175.328 -0.110 0.000 1.072 151 H CA -0.014 55.962 56.048 -0.120 0.000 1.202 151 H CB 0.856 30.534 29.762 -0.139 0.000 1.535 151 H HN -0.074 nan 8.280 nan 0.000 0.522 152 L N -0.111 121.117 121.223 0.008 0.000 3.358 152 L HA 0.328 4.669 4.340 0.001 0.000 0.301 152 L C 1.181 178.088 176.870 0.062 0.000 1.276 152 L CA 0.554 55.416 54.840 0.036 0.000 1.028 152 L CB 0.428 42.529 42.059 0.071 0.000 1.421 152 L HN 0.301 nan 8.230 nan 0.000 0.604 153 G N 0.668 109.475 108.800 0.012 0.000 2.203 153 G HA2 -0.276 3.684 3.960 0.001 0.000 0.263 153 G HA3 -0.276 3.684 3.960 0.001 0.000 0.263 153 G C 0.428 175.379 174.900 0.084 0.000 1.012 153 G CA 0.390 45.502 45.100 0.020 0.000 0.749 153 G HN 0.210 nan 8.290 nan 0.000 0.512 154 I N 1.287 121.944 120.570 0.145 0.000 2.436 154 I HA 0.146 4.317 4.170 0.001 0.000 0.289 154 I C 1.469 177.730 176.117 0.239 0.000 1.083 154 I CA 0.438 61.843 61.300 0.174 0.000 1.372 154 I CB 0.664 38.786 38.000 0.204 0.000 1.408 154 I HN 0.609 nan 8.210 nan 0.000 0.516 155 E N 4.413 124.707 120.200 0.158 0.000 2.473 155 E HA 0.135 4.486 4.350 0.001 0.000 0.204 155 E C 0.303 176.935 176.600 0.054 0.000 0.994 155 E CA -0.131 56.357 56.400 0.147 0.000 0.945 155 E CB 0.861 30.629 29.700 0.113 0.000 0.990 155 E HN 0.674 nan 8.360 nan 0.000 0.493 156 E N 1.211 121.435 120.200 0.041 0.000 2.263 156 E HA 0.453 4.804 4.350 0.001 0.000 0.268 156 E C -1.513 175.089 176.600 0.003 0.000 0.884 156 E CA -0.596 55.810 56.400 0.010 0.000 0.766 156 E CB 1.689 31.397 29.700 0.013 0.000 1.196 156 E HN 0.091 nan 8.360 nan 0.000 0.416 157 I N 4.037 124.600 120.570 -0.011 0.000 2.465 157 I HA 0.329 4.500 4.170 0.001 0.000 0.291 157 I C -0.845 175.268 176.117 -0.007 0.000 1.014 157 I CA -1.161 60.130 61.300 -0.015 0.000 1.093 157 I CB 2.123 40.110 38.000 -0.021 0.000 1.267 157 I HN 0.321 nan 8.210 nan 0.000 0.431 158 V N 5.632 125.545 119.914 -0.002 0.000 2.328 158 V HA 0.620 4.740 4.120 0.001 0.000 0.278 158 V C 0.302 176.413 176.094 0.029 0.000 1.021 158 V CA -0.461 61.846 62.300 0.012 0.000 0.838 158 V CB 1.210 33.038 31.823 0.009 0.000 0.999 158 V HN 0.806 nan 8.190 nan 0.000 0.447 159 A N 4.910 127.755 122.820 0.042 0.000 2.324 159 A HA 0.874 5.195 4.320 0.001 0.000 0.330 159 A C -1.367 176.297 177.584 0.132 0.000 1.165 159 A CA -0.524 51.550 52.037 0.060 0.000 0.813 159 A CB 1.216 20.230 19.000 0.023 0.000 1.197 159 A HN 0.870 nan 8.150 nan 0.000 0.484 160 Y N 1.101 121.396 120.300 -0.009 0.000 2.470 160 Y HA 0.599 5.149 4.550 0.001 0.000 0.341 160 Y C -1.537 174.362 175.900 -0.003 0.000 1.021 160 Y CA -1.012 57.084 58.100 -0.006 0.000 1.025 160 Y CB 1.968 40.425 38.460 -0.006 0.000 1.266 160 Y HN 0.733 nan 8.280 nan 0.000 0.448 161 D N 2.392 122.202 120.400 -0.983 0.000 2.837 161 D HA 0.145 4.786 4.640 0.001 0.000 0.220 161 D C 0.408 176.178 176.300 -0.882 0.000 1.236 161 D CA 0.162 53.732 54.000 -0.716 0.000 0.838 161 D CB 2.413 43.029 40.800 -0.307 0.000 1.647 161 D HN 0.709 nan 8.370 nan 0.000 0.486 162 T N -0.161 114.064 114.554 -0.548 0.000 2.929 162 T HA -0.113 4.238 4.350 0.001 0.000 0.271 162 T C 0.681 175.275 174.700 -0.176 0.000 1.085 162 T CA 0.632 62.566 62.100 -0.277 0.000 1.125 162 T CB 0.001 68.816 68.868 -0.088 0.000 0.874 162 T HN 0.265 nan 8.240 nan 0.000 0.494 163 D N 2.986 123.280 120.400 -0.176 0.000 2.396 163 D HA 0.226 4.866 4.640 0.001 0.000 0.225 163 D C -1.291 174.940 176.300 -0.115 0.000 1.121 163 D CA -2.893 51.042 54.000 -0.108 0.000 0.853 163 D CB 1.659 42.409 40.800 -0.083 0.000 1.043 163 D HN 0.046 nan 8.370 nan 0.000 0.500 164 P HA -0.131 nan 4.420 nan 0.000 0.220 164 P C 1.657 178.929 177.300 -0.047 0.000 1.148 164 P CA 0.640 63.704 63.100 -0.060 0.000 0.803 164 P CB 0.486 32.170 31.700 -0.026 0.000 0.782 165 L N -0.852 120.346 121.223 -0.041 0.000 2.217 165 L HA -0.061 4.279 4.340 0.001 0.000 0.211 165 L C 2.748 179.595 176.870 -0.037 0.000 1.107 165 L CA 1.099 55.919 54.840 -0.032 0.000 0.783 165 L CB -0.952 41.092 42.059 -0.027 0.000 0.919 165 L HN -0.044 nan 8.230 nan 0.000 0.442 166 A N -0.102 122.687 122.820 -0.052 0.000 1.898 166 A HA -0.169 4.152 4.320 0.001 0.000 0.216 166 A C 2.365 179.920 177.584 -0.047 0.000 1.181 166 A CA 2.186 54.192 52.037 -0.052 0.000 0.620 166 A CB -0.799 18.160 19.000 -0.069 0.000 0.819 166 A HN 0.340 nan 8.150 nan 0.000 0.442 167 T N 0.414 114.933 114.554 -0.059 0.000 2.788 167 T HA -0.003 4.348 4.350 0.001 0.000 0.268 167 T C 2.194 176.879 174.700 -0.025 0.000 1.044 167 T CA 1.475 63.549 62.100 -0.043 0.000 1.139 167 T CB -0.424 68.417 68.868 -0.045 0.000 0.867 167 T HN 0.579 nan 8.240 nan 0.000 0.454 168 A N 1.838 124.644 122.820 -0.023 0.000 1.933 168 A HA -0.120 4.201 4.320 0.001 0.000 0.218 168 A C 2.235 179.810 177.584 -0.014 0.000 1.175 168 A CA 1.920 53.948 52.037 -0.015 0.000 0.628 168 A CB -0.550 18.442 19.000 -0.013 0.000 0.814 168 A HN 0.514 nan 8.150 nan 0.000 0.444 169 K N -0.482 119.908 120.400 -0.018 0.000 2.026 169 K HA -0.172 4.149 4.320 0.001 0.000 0.208 169 K C 1.958 178.549 176.600 -0.015 0.000 1.048 169 K CA 1.717 57.995 56.287 -0.015 0.000 0.929 169 K CB -0.372 32.117 32.500 -0.018 0.000 0.713 169 K HN 0.329 nan 8.250 nan 0.000 0.439 170 L N 1.817 123.030 121.223 -0.018 0.000 1.989 170 L HA -0.155 4.186 4.340 0.001 0.000 0.211 170 L C 2.112 178.973 176.870 -0.015 0.000 1.071 170 L CA 1.647 56.475 54.840 -0.019 0.000 0.749 170 L CB -0.376 41.672 42.059 -0.018 0.000 0.890 170 L HN 0.281 nan 8.230 nan 0.000 0.431 171 I N -0.292 120.271 120.570 -0.011 0.000 2.179 171 I HA -0.309 3.861 4.170 0.001 0.000 0.242 171 I C 2.607 178.724 176.117 0.000 0.000 1.088 171 I CA 1.284 62.581 61.300 -0.006 0.000 1.357 171 I CB -0.725 37.272 38.000 -0.005 0.000 1.051 171 I HN 0.407 nan 8.210 nan 0.000 0.409 172 A N 0.722 123.541 122.820 -0.002 0.000 1.902 172 A HA -0.204 4.116 4.320 0.001 0.000 0.217 172 A C 2.075 179.664 177.584 0.008 0.000 1.181 172 A CA 1.742 53.779 52.037 0.001 0.000 0.623 172 A CB -0.642 18.356 19.000 -0.003 0.000 0.818 172 A HN 0.401 nan 8.150 nan 0.000 0.443 173 N N -0.185 118.519 118.700 0.006 0.000 2.223 173 N HA -0.046 4.695 4.740 0.001 0.000 0.185 173 N C 1.147 176.694 175.510 0.062 0.000 1.016 173 N CA 1.123 54.181 53.050 0.014 0.000 0.863 173 N CB -0.197 38.281 38.487 -0.016 0.000 0.983 173 N HN 0.517 nan 8.380 nan 0.000 0.429 174 L N -0.125 121.141 121.223 0.071 0.000 2.857 174 L HA 0.208 4.548 4.340 0.001 0.000 0.249 174 L C 1.653 178.625 176.870 0.169 0.000 1.172 174 L CA -0.152 54.799 54.840 0.184 0.000 0.980 174 L CB 0.290 42.386 42.059 0.061 0.000 1.299 174 L HN -0.151 nan 8.230 nan 0.000 0.535 175 K N 1.901 122.341 120.400 0.068 0.000 2.152 175 K HA -0.213 4.108 4.320 0.001 0.000 0.206 175 K C 1.865 178.468 176.600 0.005 0.000 1.048 175 K CA 1.769 58.072 56.287 0.027 0.000 0.933 175 K CB 0.014 32.517 32.500 0.004 0.000 0.721 175 K HN 0.547 nan 8.250 nan 0.000 0.447 176 E N -1.200 118.976 120.200 -0.041 0.000 2.265 176 E HA -0.207 4.144 4.350 0.001 0.000 0.196 176 E C -0.117 176.326 176.600 -0.261 0.000 0.996 176 E CA 0.791 57.086 56.400 -0.176 0.000 0.832 176 E CB -0.413 29.118 29.700 -0.281 0.000 0.756 176 E HN 0.325 nan 8.360 nan 0.000 0.491 177 Y N 2.572 122.859 120.300 -0.023 0.000 2.632 177 Y HA 0.085 4.635 4.550 0.001 0.000 0.336 177 Y C 1.510 177.382 175.900 -0.047 0.000 1.237 177 Y CA -0.152 57.940 58.100 -0.014 0.000 1.595 177 Y CB 0.545 38.982 38.460 -0.038 0.000 1.508 177 Y HN 0.093 nan 8.280 nan 0.000 0.480 178 S N -0.182 115.552 115.700 0.056 0.000 2.465 178 S HA -0.156 4.314 4.470 0.001 0.000 0.241 178 S C 2.022 176.653 174.600 0.051 0.000 1.000 178 S CA 1.047 59.267 58.200 0.034 0.000 0.964 178 S CB -0.305 62.906 63.200 0.017 0.000 0.763 178 S HN 0.757 nan 8.310 nan 0.000 0.512 179 G N 0.269 109.137 108.800 0.113 0.000 2.813 179 G HA2 0.318 4.278 3.960 0.001 0.000 0.209 179 G HA3 0.318 4.278 3.960 0.001 0.000 0.209 179 G C 0.090 175.027 174.900 0.061 0.000 1.150 179 G CA -0.016 45.178 45.100 0.156 0.000 0.785 179 G HN 0.510 nan 8.290 nan 0.000 0.535 180 L N 1.108 122.220 121.223 -0.184 0.000 2.313 180 L HA 0.612 4.953 4.340 0.001 0.000 0.283 180 L C -0.664 176.119 176.870 -0.144 0.000 1.013 180 L CA -0.338 54.283 54.840 -0.365 0.000 0.816 180 L CB 2.150 43.715 42.059 -0.825 0.000 1.236 180 L HN -0.182 nan 8.230 nan 0.000 0.419 181 T N 6.763 121.266 114.554 -0.085 0.000 2.758 181 T HA 0.607 4.958 4.350 0.001 0.000 0.285 181 T C -0.214 174.462 174.700 -0.040 0.000 0.981 181 T CA -0.023 62.052 62.100 -0.042 0.000 0.965 181 T CB 0.380 69.239 68.868 -0.016 0.000 0.927 181 T HN 0.412 nan 8.240 nan 0.000 0.448 182 I N 4.910 125.462 120.570 -0.031 0.000 2.410 182 I HA 0.482 4.652 4.170 0.001 0.000 0.286 182 I C 0.156 176.268 176.117 -0.008 0.000 1.009 182 I CA -0.937 60.350 61.300 -0.022 0.000 1.111 182 I CB 1.405 39.389 38.000 -0.026 0.000 1.262 182 I HN 0.509 nan 8.210 nan 0.000 0.443 183 R N 4.499 124.999 120.500 0.000 0.000 2.740 183 R HA 0.736 5.077 4.340 0.001 0.000 0.282 183 R C -0.742 175.570 176.300 0.021 0.000 0.969 183 R CA -1.046 55.059 56.100 0.008 0.000 0.918 183 R CB 1.959 32.263 30.300 0.008 0.000 1.175 183 R HN 0.477 nan 8.270 nan 0.000 0.464 184 R N 1.987 122.503 120.500 0.028 0.000 2.340 184 R HA 0.483 4.823 4.340 0.001 0.000 0.300 184 R C -1.157 175.182 176.300 0.065 0.000 1.069 184 R CA 0.181 56.311 56.100 0.051 0.000 0.984 184 R CB 1.157 31.482 30.300 0.043 0.000 1.003 184 R HN 0.818 nan 8.270 nan 0.000 0.459 185 A N 2.449 125.333 122.820 0.105 0.000 2.299 185 A HA 0.423 4.744 4.320 0.001 0.000 0.332 185 A C 0.320 177.982 177.584 0.130 0.000 1.131 185 A CA -0.245 51.838 52.037 0.077 0.000 0.844 185 A CB 1.379 20.404 19.000 0.041 0.000 1.251 185 A HN 0.944 nan 8.150 nan 0.000 0.486 186 S N -0.646 115.067 115.700 0.022 0.000 2.556 186 S HA 0.366 4.837 4.470 0.001 0.000 0.216 186 S C 0.431 174.888 174.600 -0.238 0.000 0.970 186 S CA 0.547 58.760 58.200 0.022 0.000 0.912 186 S CB -0.693 62.512 63.200 0.009 0.000 0.790 186 S HN 1.894 nan 8.310 nan 0.000 0.504 187 S N -0.999 114.361 115.700 -0.567 0.000 2.587 187 S HA 0.502 4.973 4.470 0.001 0.000 0.269 187 S C 0.457 174.563 174.600 -0.823 0.000 1.154 187 S CA -0.362 57.276 58.200 -0.937 0.000 0.824 187 S CB 0.880 63.838 63.200 -0.403 0.000 1.118 187 S HN -0.036 nan 8.310 nan 0.000 0.462 188 V N 1.472 120.983 119.914 -0.672 0.000 2.358 188 V HA -0.058 4.063 4.120 0.001 0.000 0.246 188 V C 3.070 179.072 176.094 -0.154 0.000 1.047 188 V CA 2.472 64.620 62.300 -0.255 0.000 1.035 188 V CB -1.650 30.120 31.823 -0.088 0.000 0.658 188 V HN 1.048 nan 8.190 nan 0.000 0.452 189 A N -0.186 122.542 122.820 -0.153 0.000 1.908 189 A HA -0.310 4.010 4.320 0.001 0.000 0.218 189 A C 2.316 179.847 177.584 -0.089 0.000 1.181 189 A CA 2.209 54.188 52.037 -0.098 0.000 0.627 189 A CB -0.550 18.397 19.000 -0.089 0.000 0.818 189 A HN 0.648 nan 8.150 nan 0.000 0.445 190 E N -0.225 119.905 120.200 -0.116 0.000 2.072 190 E HA -0.101 4.250 4.350 0.001 0.000 0.191 190 E C 2.116 178.680 176.600 -0.060 0.000 0.985 190 E CA 0.987 57.336 56.400 -0.084 0.000 0.801 190 E CB -0.261 29.382 29.700 -0.095 0.000 0.750 190 E HN 0.528 nan 8.360 nan 0.000 0.452 191 A N 0.901 123.679 122.820 -0.069 0.000 1.933 191 A HA -0.132 4.189 4.320 0.001 0.000 0.218 191 A C 2.334 179.908 177.584 -0.017 0.000 1.175 191 A CA 1.650 53.674 52.037 -0.022 0.000 0.628 191 A CB -0.648 18.361 19.000 0.015 0.000 0.814 191 A HN 0.341 nan 8.150 nan 0.000 0.444 192 V N -2.457 117.441 119.914 -0.027 0.000 3.406 192 V HA 0.147 4.268 4.120 0.001 0.000 0.263 192 V C 0.890 176.972 176.094 -0.019 0.000 1.172 192 V CA 0.599 62.887 62.300 -0.021 0.000 1.140 192 V CB -0.961 30.850 31.823 -0.021 0.000 0.784 192 V HN 0.389 nan 8.190 nan 0.000 0.467 193 K N 1.757 122.144 120.400 -0.023 0.000 2.430 193 K HA 0.260 4.581 4.320 0.001 0.000 0.280 193 K C 1.267 177.860 176.600 -0.011 0.000 1.063 193 K CA 0.992 57.268 56.287 -0.019 0.000 1.071 193 K CB -0.259 32.228 32.500 -0.022 0.000 0.899 193 K HN 0.842 nan 8.250 nan 0.000 0.473 194 G N 2.391 111.187 108.800 -0.007 0.000 2.153 194 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 194 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 194 G C 0.080 174.980 174.900 0.001 0.000 0.994 194 G CA 0.386 45.484 45.100 -0.002 0.000 0.698 194 G HN 0.689 nan 8.290 nan 0.000 0.521 195 V N -3.138 116.775 119.914 -0.002 0.000 2.904 195 V HA 0.691 4.812 4.120 0.001 0.000 0.305 195 V C 1.017 177.115 176.094 0.007 0.000 1.067 195 V CA 0.138 62.437 62.300 -0.002 0.000 1.044 195 V CB 1.596 33.411 31.823 -0.014 0.000 1.050 195 V HN 0.035 nan 8.190 nan 0.000 0.475 196 D N 1.582 121.989 120.400 0.012 0.000 2.271 196 D HA 0.269 4.909 4.640 0.001 0.000 0.206 196 D C 0.420 176.746 176.300 0.044 0.000 0.967 196 D CA 1.261 55.279 54.000 0.031 0.000 0.867 196 D CB 0.673 41.496 40.800 0.037 0.000 0.960 196 D HN 0.563 nan 8.370 nan 0.000 0.509 197 I N 0.922 121.496 120.570 0.007 0.000 2.619 197 I HA 0.313 4.483 4.170 0.001 0.000 0.292 197 I C -0.829 175.238 176.117 -0.083 0.000 1.100 197 I CA -0.679 60.612 61.300 -0.015 0.000 1.043 197 I CB 3.089 41.053 38.000 -0.061 0.000 1.239 197 I HN -0.341 nan 8.210 nan 0.000 0.420 198 I N 4.322 124.837 120.570 -0.092 0.000 2.382 198 I HA 0.318 4.488 4.170 0.001 0.000 0.286 198 I C -0.495 175.556 176.117 -0.111 0.000 1.002 198 I CA -0.256 60.991 61.300 -0.088 0.000 1.135 198 I CB 1.973 39.942 38.000 -0.052 0.000 1.288 198 I HN 0.484 nan 8.210 nan 0.000 0.448 199 T N 3.924 118.409 114.554 -0.116 0.000 2.758 199 T HA 0.384 4.735 4.350 0.001 0.000 0.285 199 T C 0.023 174.711 174.700 -0.021 0.000 0.981 199 T CA -0.501 61.551 62.100 -0.080 0.000 0.965 199 T CB 1.070 69.862 68.868 -0.126 0.000 0.927 199 T HN 0.652 nan 8.240 nan 0.000 0.448 200 T N 0.146 114.702 114.554 0.004 0.000 2.770 200 T HA 0.573 4.923 4.350 0.001 0.000 0.283 200 T C 0.219 174.937 174.700 0.031 0.000 0.988 200 T CA -0.840 61.272 62.100 0.019 0.000 0.957 200 T CB 0.911 69.789 68.868 0.016 0.000 0.930 200 T HN 0.409 nan 8.240 nan 0.000 0.443 201 V N 0.047 119.982 119.914 0.035 0.000 2.656 201 V HA 0.451 4.572 4.120 0.001 0.000 0.312 201 V C 0.400 176.512 176.094 0.029 0.000 1.181 201 V CA -0.577 61.747 62.300 0.041 0.000 1.250 201 V CB -0.876 30.985 31.823 0.062 0.000 1.468 201 V HN 1.083 nan 8.190 nan 0.000 0.651 202 T N -0.821 113.746 114.554 0.022 0.000 2.922 202 T HA 0.820 5.171 4.350 0.001 0.000 0.285 202 T C 0.060 174.766 174.700 0.010 0.000 1.005 202 T CA 0.158 62.266 62.100 0.013 0.000 1.061 202 T CB 2.034 70.914 68.868 0.019 0.000 1.007 202 T HN 1.340 nan 8.240 nan 0.000 0.502 203 A N 2.170 124.992 122.820 0.004 0.000 2.323 203 A HA 0.627 4.947 4.320 0.001 0.000 0.305 203 A C -0.715 176.867 177.584 -0.004 0.000 1.275 203 A CA -0.637 51.402 52.037 0.003 0.000 0.804 203 A CB 0.455 19.461 19.000 0.010 0.000 1.152 203 A HN 0.861 nan 8.150 nan 0.000 0.487 204 D N 1.899 122.292 120.400 -0.012 0.000 2.764 204 D HA 0.119 4.760 4.640 0.001 0.000 0.227 204 D C -0.805 175.469 176.300 -0.044 0.000 1.347 204 D CA -0.325 53.663 54.000 -0.019 0.000 0.953 204 D CB 1.270 42.065 40.800 -0.009 0.000 1.476 204 D HN 0.394 nan 8.370 nan 0.000 0.585 205 K N 2.503 122.870 120.400 -0.054 0.000 2.121 205 K HA 0.562 4.883 4.320 0.001 0.000 0.235 205 K C -0.907 175.623 176.600 -0.117 0.000 1.200 205 K CA 0.001 56.234 56.287 -0.090 0.000 1.115 205 K CB -0.291 32.157 32.500 -0.087 0.000 1.474 205 K HN 0.469 nan 8.250 nan 0.000 0.295 206 A N 2.435 125.165 122.820 -0.150 0.000 2.490 206 A HA 0.250 4.571 4.320 0.001 0.000 0.292 206 A C -1.995 175.475 177.584 -0.190 0.000 1.047 206 A CA -0.888 51.041 52.037 -0.181 0.000 0.632 206 A CB 0.233 19.196 19.000 -0.061 0.000 1.323 206 A HN 0.373 nan 8.150 nan 0.000 0.448 207 Y N 0.715 120.993 120.300 -0.036 0.000 2.539 207 Y HA 0.507 5.058 4.550 0.001 0.000 0.352 207 Y C 0.893 176.773 175.900 -0.033 0.000 1.004 207 Y CA 0.891 58.964 58.100 -0.044 0.000 1.278 207 Y CB 0.742 39.166 38.460 -0.059 0.000 1.136 207 Y HN 0.919 nan 8.280 nan 0.000 0.528 208 A N 1.778 124.662 122.820 0.106 0.000 2.355 208 A HA 0.665 4.985 4.320 0.001 0.000 0.324 208 A C 0.071 177.694 177.584 0.066 0.000 1.117 208 A CA -0.725 51.354 52.037 0.071 0.000 0.785 208 A CB 0.682 19.709 19.000 0.045 0.000 1.254 208 A HN 0.673 nan 8.150 nan 0.000 0.453 209 T N 0.809 115.403 114.554 0.066 0.000 3.326 209 T HA 0.300 4.651 4.350 0.001 0.000 0.274 209 T C 0.969 175.711 174.700 0.070 0.000 1.608 209 T CA -0.364 61.785 62.100 0.082 0.000 1.433 209 T CB -0.620 68.325 68.868 0.128 0.000 1.034 209 T HN 0.388 nan 8.240 nan 0.000 0.694 210 I N 1.069 121.675 120.570 0.059 0.000 2.151 210 I HA -0.026 4.145 4.170 0.001 0.000 0.243 210 I C 0.967 177.109 176.117 0.043 0.000 1.080 210 I CA 1.021 62.354 61.300 0.055 0.000 1.339 210 I CB -0.541 37.491 38.000 0.053 0.000 1.039 210 I HN 0.490 nan 8.210 nan 0.000 0.409 211 I N 1.602 122.198 120.570 0.044 0.000 2.378 211 I HA 0.204 4.375 4.170 0.001 0.000 0.291 211 I C 0.389 176.534 176.117 0.046 0.000 0.992 211 I CA -0.290 61.029 61.300 0.031 0.000 1.154 211 I CB 1.158 39.172 38.000 0.023 0.000 1.315 211 I HN 0.092 nan 8.210 nan 0.000 0.448 212 T N 3.680 118.239 114.554 0.009 0.000 2.940 212 T HA 0.474 4.825 4.350 0.001 0.000 0.288 212 T C -1.606 173.051 174.700 -0.073 0.000 1.033 212 T CA -1.775 60.301 62.100 -0.040 0.000 1.033 212 T CB 1.972 70.796 68.868 -0.073 0.000 1.079 212 T HN 0.391 nan 8.240 nan 0.000 0.496 213 P HA -0.104 nan 4.420 nan 0.000 0.217 213 P C 0.405 177.663 177.300 -0.071 0.000 1.148 213 P CA 1.081 64.124 63.100 -0.096 0.000 0.828 213 P CB -0.212 31.405 31.700 -0.138 0.000 0.783 217 E N 2.153 122.357 120.200 0.008 0.000 2.266 217 E HA 0.521 4.871 4.350 0.001 0.000 0.268 217 E C -2.503 174.109 176.600 0.020 0.000 0.879 217 E CA -1.850 54.556 56.400 0.010 0.000 0.762 217 E CB 2.355 32.059 29.700 0.007 0.000 1.199 217 E HN 0.301 nan 8.360 nan 0.000 0.422 218 P HA 0.123 nan 4.420 nan 0.000 0.265 218 P C -0.011 177.310 177.300 0.034 0.000 1.187 218 P CA 0.725 63.842 63.100 0.027 0.000 0.766 218 P CB 0.430 32.142 31.700 0.021 0.000 0.820 222 L N 4.857 125.782 121.223 -0.496 0.000 2.280 222 L HA 0.350 4.691 4.340 0.001 0.000 0.287 222 L C 0.520 177.133 176.870 -0.428 0.000 1.023 222 L CA -0.133 54.502 54.840 -0.341 0.000 0.819 222 L CB 1.355 43.345 42.059 -0.115 0.000 1.212 222 L HN 0.751 nan 8.230 nan 0.000 0.420 223 N N 3.022 121.582 118.700 -0.234 0.000 2.918 223 N HA 0.353 5.094 4.740 0.001 0.000 0.247 223 N C -0.610 174.925 175.510 0.042 0.000 1.117 223 N CA -0.360 52.721 53.050 0.052 0.000 1.005 223 N CB 0.706 39.301 38.487 0.180 0.000 1.297 223 N HN 0.731 nan 8.380 nan 0.000 0.513 224 A N 3.332 126.155 122.820 0.005 0.000 2.527 224 A HA 0.273 4.594 4.320 0.001 0.000 0.313 224 A C 0.890 178.448 177.584 -0.045 0.000 1.410 224 A CA -0.458 51.566 52.037 -0.021 0.000 1.060 224 A CB 0.337 19.318 19.000 -0.032 0.000 1.137 224 A HN 0.498 nan 8.150 nan 0.000 0.542 225 V N 2.898 122.813 119.914 0.002 0.000 3.085 225 V HA 0.018 4.138 4.120 0.001 0.000 0.245 225 V C 2.581 178.679 176.094 0.008 0.000 1.114 225 V CA 1.583 63.887 62.300 0.008 0.000 1.108 225 V CB -0.578 31.290 31.823 0.074 0.000 0.798 225 V HN 0.824 nan 8.190 nan 0.000 0.471 226 G N 0.910 109.718 108.800 0.012 0.000 2.459 226 G HA2 -0.102 3.858 3.960 0.001 0.000 0.217 226 G HA3 -0.102 3.858 3.960 0.001 0.000 0.217 226 G C 0.980 175.879 174.900 -0.002 0.000 1.183 226 G CA 0.823 45.929 45.100 0.011 0.000 0.776 226 G HN 0.628 nan 8.290 nan 0.000 0.552 227 G N 0.362 109.155 108.800 -0.011 0.000 2.406 227 G HA2 0.407 4.367 3.960 0.001 0.000 0.251 227 G HA3 0.407 4.367 3.960 0.001 0.000 0.251 227 G C -0.093 174.796 174.900 -0.019 0.000 1.271 227 G CA 0.481 45.568 45.100 -0.021 0.000 0.859 227 G HN 0.388 nan 8.290 nan 0.000 0.540 228 D N -1.220 119.170 120.400 -0.016 0.000 2.936 228 D HA 0.109 4.750 4.640 0.001 0.000 0.297 228 D C -0.240 176.068 176.300 0.013 0.000 1.677 228 D CA -0.439 53.562 54.000 0.002 0.000 0.821 228 D CB -0.620 40.186 40.800 0.011 0.000 1.358 228 D HN 0.504 nan 8.370 nan 0.000 0.448 229 C N 0.944 120.243 119.300 -0.003 0.000 3.239 229 C HA 0.677 5.138 4.460 0.001 0.000 0.329 229 C C -2.714 172.253 174.990 -0.039 0.000 1.252 229 C CA -1.443 57.585 59.018 0.018 0.000 1.323 229 C CB 1.690 29.450 27.740 0.033 0.000 1.663 229 C HN 0.049 nan 8.230 nan 0.000 0.487 230 P HA 0.292 nan 4.420 nan 0.000 0.264 230 P C 0.715 177.884 177.300 -0.218 0.000 1.193 230 P CA 2.133 65.175 63.100 -0.095 0.000 0.763 230 P CB 0.497 32.138 31.700 -0.098 0.000 0.810 231 G N 2.096 110.707 108.800 -0.315 0.000 2.159 231 G HA2 -0.267 3.693 3.960 0.001 0.000 0.256 231 G HA3 -0.267 3.693 3.960 0.001 0.000 0.256 231 G C 0.129 174.516 174.900 -0.855 0.000 0.977 231 G CA 0.348 44.931 45.100 -0.862 0.000 0.652 231 G HN 0.716 nan 8.290 nan 0.000 0.531 232 K N 1.138 121.280 120.400 -0.430 0.000 2.621 232 K HA 0.570 4.890 4.320 0.001 0.000 0.233 232 K C 0.063 176.586 176.600 -0.129 0.000 0.972 232 K CA 0.116 56.249 56.287 -0.256 0.000 0.988 232 K CB 0.773 33.180 32.500 -0.154 0.000 1.187 232 K HN 0.363 nan 8.250 nan 0.000 0.471 233 T N -0.630 113.878 114.554 -0.076 0.000 2.901 233 T HA 0.419 4.769 4.350 0.001 0.000 0.293 233 T C 0.344 175.056 174.700 0.020 0.000 1.084 233 T CA -0.758 61.348 62.100 0.009 0.000 1.008 233 T CB 1.810 70.733 68.868 0.093 0.000 1.170 233 T HN 0.492 nan 8.240 nan 0.000 0.509 234 E N -0.243 119.970 120.200 0.020 0.000 2.474 234 E HA 0.305 4.656 4.350 0.001 0.000 0.215 234 E C -0.074 176.547 176.600 0.035 0.000 0.867 234 E CA -0.053 56.362 56.400 0.026 0.000 1.135 234 E CB 0.590 30.300 29.700 0.018 0.000 1.147 234 E HN 0.485 nan 8.360 nan 0.000 0.534 235 L N 1.777 123.017 121.223 0.027 0.000 2.322 235 L HA 0.339 4.679 4.340 0.001 0.000 0.279 235 L C 0.330 177.225 176.870 0.042 0.000 1.036 235 L CA -0.944 53.919 54.840 0.038 0.000 0.807 235 L CB 1.156 43.227 42.059 0.021 0.000 1.226 235 L HN 0.170 nan 8.230 nan 0.000 0.433 236 H N 1.821 120.880 119.070 -0.018 0.000 2.815 236 H HA 0.074 4.630 4.556 0.001 0.000 0.350 236 H C 0.703 175.999 175.328 -0.054 0.000 1.080 236 H CA 0.480 56.509 56.048 -0.031 0.000 1.433 236 H CB 1.827 31.573 29.762 -0.027 0.000 1.432 236 H HN 0.830 nan 8.280 nan 0.000 0.592 237 A N 4.373 127.067 122.820 -0.210 0.000 1.986 237 A HA -0.202 4.119 4.320 0.001 0.000 0.220 237 A C 1.834 179.432 177.584 0.022 0.000 1.171 237 A CA 1.791 53.753 52.037 -0.124 0.000 0.640 237 A CB -0.142 18.726 19.000 -0.219 0.000 0.811 237 A HN 0.782 nan 8.150 nan 0.000 0.451 238 D N -0.601 119.979 120.400 0.299 0.000 2.348 238 D HA -0.010 4.630 4.640 0.001 0.000 0.216 238 D C 1.841 178.188 176.300 0.079 0.000 0.970 238 D CA 0.697 54.792 54.000 0.157 0.000 0.889 238 D CB -0.049 40.823 40.800 0.120 0.000 0.912 238 D HN 0.268 nan 8.370 nan 0.000 0.524 239 V N 0.744 120.712 119.914 0.090 0.000 2.453 239 V HA -0.167 3.953 4.120 0.001 0.000 0.247 239 V C 2.506 178.628 176.094 0.047 0.000 1.048 239 V CA 0.959 63.289 62.300 0.050 0.000 1.049 239 V CB -0.254 31.599 31.823 0.052 0.000 0.672 239 V HN 0.205 nan 8.190 nan 0.000 0.457 240 L N -0.579 120.652 121.223 0.013 0.000 2.093 240 L HA -0.111 4.229 4.340 0.001 0.000 0.208 240 L C 2.669 179.605 176.870 0.110 0.000 1.085 240 L CA 1.404 56.245 54.840 0.002 0.000 0.755 240 L CB -0.612 41.326 42.059 -0.202 0.000 0.904 240 L HN 0.205 nan 8.230 nan 0.000 0.435 241 R N 0.106 120.644 120.500 0.064 0.000 2.193 241 R HA -0.064 4.277 4.340 0.001 0.000 0.229 241 R C 0.967 177.362 176.300 0.160 0.000 1.110 241 R CA 0.695 56.903 56.100 0.181 0.000 0.988 241 R CB -0.255 30.107 30.300 0.102 0.000 0.871 241 R HN 0.419 nan 8.270 nan 0.000 0.458 242 N N 0.036 118.801 118.700 0.108 0.000 2.295 242 N HA 0.163 4.903 4.740 0.001 0.000 0.221 242 N C -0.635 174.929 175.510 0.089 0.000 1.129 242 N CA 0.140 53.238 53.050 0.081 0.000 0.836 242 N CB 1.295 39.812 38.487 0.051 0.000 1.040 242 N HN 0.118 nan 8.380 nan 0.000 0.494 243 A N 0.185 123.079 122.820 0.123 0.000 2.602 243 A HA 0.551 4.872 4.320 0.001 0.000 0.290 243 A C -0.794 176.848 177.584 0.096 0.000 1.114 243 A CA -0.750 51.358 52.037 0.118 0.000 0.683 243 A CB 1.720 20.802 19.000 0.135 0.000 1.281 243 A HN 0.173 nan 8.150 nan 0.000 0.416 244 R N 0.639 121.183 120.500 0.074 0.000 2.229 244 R HA 0.574 4.915 4.340 0.001 0.000 0.328 244 R C -1.464 174.748 176.300 -0.147 0.000 1.009 244 R CA -0.179 55.865 56.100 -0.093 0.000 0.864 244 R CB 0.721 30.993 30.300 -0.047 0.000 1.085 244 R HN 0.489 nan 8.270 nan 0.000 0.453 245 V N 6.157 125.919 119.914 -0.254 0.000 2.427 245 V HA 0.439 4.559 4.120 0.001 0.000 0.286 245 V C -0.573 175.304 176.094 -0.362 0.000 1.034 245 V CA -0.493 61.748 62.300 -0.098 0.000 0.893 245 V CB 1.175 33.097 31.823 0.165 0.000 0.982 245 V HN 0.584 nan 8.190 nan 0.000 0.452 246 F N 3.872 123.941 119.950 0.199 0.000 2.480 246 F HA 0.791 5.319 4.527 0.001 0.000 0.329 246 F C 0.197 176.174 175.800 0.295 0.000 1.091 246 F CA -0.833 57.298 58.000 0.219 0.000 0.972 246 F CB 2.050 41.195 39.000 0.242 0.000 1.150 246 F HN 0.427 nan 8.300 nan 0.000 0.467 247 V N -0.713 119.428 119.914 0.379 0.000 3.126 247 V HA 0.622 4.743 4.120 0.001 0.000 0.314 247 V C -0.062 176.246 176.094 0.357 0.000 1.138 247 V CA -0.747 61.734 62.300 0.301 0.000 1.034 247 V CB 1.854 33.760 31.823 0.139 0.000 1.075 247 V HN 0.808 nan 8.190 nan 0.000 0.442 248 E N 0.081 120.477 120.200 0.328 0.000 2.081 248 E HA 0.159 4.510 4.350 0.001 0.000 0.213 248 E C -0.624 176.095 176.600 0.199 0.000 0.921 248 E CA 0.549 57.172 56.400 0.372 0.000 0.936 248 E CB 0.048 30.019 29.700 0.451 0.000 0.981 248 E HN 0.718 nan 8.360 nan 0.000 0.502 249 Y N 2.313 122.537 120.300 -0.127 0.000 2.504 249 Y HA 0.090 4.640 4.550 0.001 0.000 0.339 249 Y C 0.966 176.836 175.900 -0.049 0.000 0.974 249 Y CA -0.757 57.216 58.100 -0.211 0.000 1.232 249 Y CB 0.511 38.345 38.460 -1.044 0.000 1.108 249 Y HN 0.234 nan 8.280 nan 0.000 0.509 250 E N 5.630 125.706 120.200 -0.207 0.000 2.108 250 E HA -0.218 4.132 4.350 0.001 0.000 0.203 250 E C -1.061 175.373 176.600 -0.277 0.000 1.022 250 E CA 2.143 58.429 56.400 -0.191 0.000 0.823 250 E CB -0.715 28.917 29.700 -0.114 0.000 0.744 250 E HN 0.586 nan 8.360 nan 0.000 0.456 251 P HA -0.146 nan 4.420 nan 0.000 0.216 251 P C 1.443 178.651 177.300 -0.154 0.000 1.150 251 P CA 1.676 64.572 63.100 -0.340 0.000 0.837 251 P CB -0.171 31.253 31.700 -0.459 0.000 0.786 252 Q N -1.016 118.713 119.800 -0.117 0.000 2.096 252 Q HA -0.092 4.249 4.340 0.001 0.000 0.197 252 Q C 1.719 177.751 176.000 0.054 0.000 0.964 252 Q CA 1.694 57.548 55.803 0.086 0.000 0.838 252 Q CB -0.487 28.422 28.738 0.285 0.000 0.906 252 Q HN 0.124 nan 8.270 nan 0.000 0.444 253 T N 1.077 115.645 114.554 0.023 0.000 2.833 253 T HA -0.060 4.290 4.350 0.001 0.000 0.269 253 T C 1.649 176.356 174.700 0.013 0.000 1.054 253 T CA 0.662 62.779 62.100 0.027 0.000 1.135 253 T CB -0.069 68.816 68.868 0.028 0.000 0.869 253 T HN 0.204 nan 8.240 nan 0.000 0.466 254 R N 0.652 121.149 120.500 -0.004 0.000 2.152 254 R HA 0.082 4.422 4.340 0.001 0.000 0.232 254 R C 2.144 178.450 176.300 0.009 0.000 1.117 254 R CA 0.895 56.996 56.100 0.002 0.000 0.981 254 R CB -0.566 29.728 30.300 -0.009 0.000 0.870 254 R HN 0.482 nan 8.270 nan 0.000 0.451 255 I N -0.194 120.386 120.570 0.018 0.000 2.628 255 I HA -0.109 4.061 4.170 0.001 0.000 0.255 255 I C 1.384 177.519 176.117 0.029 0.000 1.119 255 I CA 0.884 62.200 61.300 0.027 0.000 1.448 255 I CB 0.014 38.039 38.000 0.042 0.000 1.133 255 I HN 0.088 nan 8.210 nan 0.000 0.438 256 E N 0.874 121.096 120.200 0.036 0.000 2.389 256 E HA 0.167 4.518 4.350 0.001 0.000 0.199 256 E C 1.202 177.810 176.600 0.014 0.000 0.978 256 E CA -0.007 56.411 56.400 0.032 0.000 0.912 256 E CB 0.209 29.941 29.700 0.053 0.000 0.907 256 E HN 0.374 nan 8.360 nan 0.000 0.494 257 G N 1.089 109.896 108.800 0.011 0.000 2.563 257 G HA2 -0.020 3.941 3.960 0.001 0.000 0.283 257 G HA3 -0.020 3.941 3.960 0.001 0.000 0.283 257 G C 0.627 175.521 174.900 -0.010 0.000 1.309 257 G CA -0.410 44.687 45.100 -0.005 0.000 1.022 257 G HN -0.107 nan 8.290 nan 0.000 0.501 258 E N -0.274 119.913 120.200 -0.022 0.000 2.160 258 E HA -0.184 4.167 4.350 0.001 0.000 0.195 258 E C 2.414 178.978 176.600 -0.060 0.000 0.991 258 E CA 1.001 57.384 56.400 -0.029 0.000 0.810 258 E CB -0.252 29.428 29.700 -0.033 0.000 0.742 258 E HN 0.670 nan 8.360 nan 0.000 0.466 259 I N 0.044 120.579 120.570 -0.058 0.000 3.241 259 I HA -0.173 3.998 4.170 0.001 0.000 0.280 259 I C 2.179 178.252 176.117 -0.073 0.000 1.320 259 I CA 0.763 62.005 61.300 -0.097 0.000 1.413 259 I CB -0.638 37.354 38.000 -0.013 0.000 1.060 259 I HN -0.018 nan 8.210 nan 0.000 0.500 260 Q N 1.633 121.413 119.800 -0.034 0.000 2.364 260 Q HA -0.185 4.156 4.340 0.001 0.000 0.207 260 Q C 1.533 177.513 176.000 -0.033 0.000 0.970 260 Q CA 1.143 56.940 55.803 -0.011 0.000 0.888 260 Q CB -0.437 28.317 28.738 0.027 0.000 0.951 260 Q HN 0.703 nan 8.270 nan 0.000 0.469 261 Q N 0.378 120.133 119.800 -0.075 0.000 2.403 261 Q HA 0.255 4.595 4.340 0.001 0.000 0.203 261 Q C 0.067 175.965 176.000 -0.168 0.000 0.932 261 Q CA 0.076 55.803 55.803 -0.127 0.000 0.945 261 Q CB 0.431 29.077 28.738 -0.153 0.000 1.045 261 Q HN 0.343 nan 8.270 nan 0.000 0.511 262 L N 0.446 121.557 121.223 -0.187 0.000 2.304 262 L HA 0.491 4.832 4.340 0.001 0.000 0.268 262 L C -2.217 174.606 176.870 -0.079 0.000 1.010 262 L CA -2.639 52.068 54.840 -0.222 0.000 0.813 262 L CB 0.797 42.529 42.059 -0.544 0.000 1.315 262 L HN -0.202 nan 8.230 nan 0.000 0.445 263 P HA -0.007 nan 4.420 nan 0.000 0.266 263 P C -0.001 177.344 177.300 0.075 0.000 1.193 263 P CA 0.025 63.152 63.100 0.044 0.000 0.770 263 P CB 0.702 32.450 31.700 0.081 0.000 0.836 264 A N 2.962 125.810 122.820 0.045 0.000 2.076 264 A HA -0.180 4.140 4.320 0.001 0.000 0.220 264 A C 1.522 179.140 177.584 0.057 0.000 1.160 264 A CA 1.807 53.870 52.037 0.043 0.000 0.653 264 A CB -0.878 18.135 19.000 0.022 0.000 0.801 264 A HN 0.701 nan 8.150 nan 0.000 0.455 265 D N -1.859 118.580 120.400 0.064 0.000 2.349 265 D HA -0.020 4.620 4.640 0.001 0.000 0.215 265 D C 0.465 176.799 176.300 0.056 0.000 1.016 265 D CA -0.452 53.574 54.000 0.043 0.000 0.870 265 D CB -0.448 40.365 40.800 0.022 0.000 0.917 265 D HN 0.319 nan 8.370 nan 0.000 0.524 266 F N 4.418 124.349 119.950 -0.032 0.000 2.593 266 F HA 0.104 4.631 4.527 0.001 0.000 0.393 266 F C -1.817 173.953 175.800 -0.049 0.000 1.037 266 F CA -1.853 56.124 58.000 -0.038 0.000 1.195 266 F CB 0.331 39.310 39.000 -0.035 0.000 1.034 266 F HN -0.149 nan 8.300 nan 0.000 0.552 267 P HA 0.176 nan 4.420 nan 0.000 0.271 267 P C -1.078 175.953 177.300 -0.449 0.000 1.220 267 P CA 0.024 62.843 63.100 -0.468 0.000 0.768 267 P CB 1.251 32.682 31.700 -0.449 0.000 0.848 268 V N 1.379 121.162 119.914 -0.219 0.000 3.102 268 V HA 0.691 4.812 4.120 0.001 0.000 0.312 268 V C -0.652 175.321 176.094 -0.202 0.000 1.135 268 V CA -1.049 61.152 62.300 -0.165 0.000 1.022 268 V CB 2.141 33.955 31.823 -0.015 0.000 1.056 268 V HN 0.242 nan 8.190 nan 0.000 0.436 269 V N 1.395 121.158 119.914 -0.253 0.000 2.495 269 V HA 0.467 4.587 4.120 0.001 0.000 0.298 269 V C -0.796 175.278 176.094 -0.033 0.000 1.031 269 V CA -0.433 61.745 62.300 -0.204 0.000 0.871 269 V CB 1.514 33.113 31.823 -0.373 0.000 0.988 269 V HN 0.974 nan 8.190 nan 0.000 0.432 270 D N 3.437 123.783 120.400 -0.089 0.000 2.343 270 D HA 0.121 4.762 4.640 0.001 0.000 0.255 270 D C 0.932 177.164 176.300 -0.115 0.000 1.187 270 D CA -0.251 53.681 54.000 -0.112 0.000 0.875 270 D CB 2.065 42.696 40.800 -0.282 0.000 1.136 270 D HN 0.404 nan 8.370 nan 0.000 0.469 271 L N 5.096 126.359 121.223 0.065 0.000 2.042 271 L HA -0.148 4.193 4.340 0.001 0.000 0.210 271 L C 2.199 179.084 176.870 0.024 0.000 1.076 271 L CA 1.505 56.396 54.840 0.086 0.000 0.749 271 L CB -0.606 41.561 42.059 0.180 0.000 0.893 271 L HN 0.666 nan 8.230 nan 0.000 0.432 272 W N 0.106 121.319 121.300 -0.144 0.000 2.350 272 W HA -0.201 4.459 4.660 0.001 0.000 0.289 272 W C 1.938 178.409 176.519 -0.081 0.000 1.215 272 W CA 1.034 58.312 57.345 -0.110 0.000 1.236 272 W CB -1.129 28.003 29.460 -0.547 0.000 1.130 272 W HN 0.175 nan 8.180 nan 0.000 0.541 273 R N 0.778 120.654 120.500 -1.039 0.000 2.115 273 R HA -0.055 4.285 4.340 0.001 0.000 0.226 273 R C 2.391 178.460 176.300 -0.386 0.000 1.100 273 R CA 1.470 56.987 56.100 -0.972 0.000 0.980 273 R CB -0.545 29.130 30.300 -1.041 0.000 0.875 273 R HN 0.104 nan 8.270 nan 0.000 0.445 274 V N 1.650 121.422 119.914 -0.236 0.000 2.307 274 V HA -0.209 3.912 4.120 0.001 0.000 0.245 274 V C 2.285 178.318 176.094 -0.102 0.000 1.045 274 V CA 1.597 63.824 62.300 -0.122 0.000 1.024 274 V CB -0.389 31.379 31.823 -0.091 0.000 0.651 274 V HN 0.265 nan 8.190 nan 0.000 0.449 275 L N -0.534 120.648 121.223 -0.068 0.000 2.131 275 L HA -0.146 4.195 4.340 0.001 0.000 0.210 275 L C 2.658 179.540 176.870 0.019 0.000 1.092 275 L CA 1.401 56.232 54.840 -0.015 0.000 0.759 275 L CB -0.577 41.517 42.059 0.060 0.000 0.903 275 L HN 0.236 nan 8.230 nan 0.000 0.435 276 R N 0.081 120.591 120.500 0.017 0.000 2.275 276 R HA 0.052 4.393 4.340 0.001 0.000 0.199 276 R C 1.289 177.580 176.300 -0.014 0.000 0.989 276 R CA 0.795 56.920 56.100 0.040 0.000 1.016 276 R CB 0.024 30.365 30.300 0.067 0.000 0.918 276 R HN 0.488 nan 8.270 nan 0.000 0.473 277 G N 1.597 110.363 108.800 -0.056 0.000 2.137 277 G HA2 -0.230 3.731 3.960 0.001 0.000 0.237 277 G HA3 -0.230 3.731 3.960 0.001 0.000 0.237 277 G C 0.551 175.410 174.900 -0.068 0.000 1.002 277 G CA 0.319 45.387 45.100 -0.054 0.000 0.702 277 G HN 0.310 nan 8.290 nan 0.000 0.515 278 E N -0.723 119.407 120.200 -0.117 0.000 2.318 278 E HA 0.105 4.455 4.350 0.001 0.000 0.193 278 E C 1.097 177.623 176.600 -0.124 0.000 0.998 278 E CA 1.278 57.601 56.400 -0.129 0.000 0.859 278 E CB 0.587 30.162 29.700 -0.208 0.000 0.812 278 E HN 0.496 nan 8.360 nan 0.000 0.492 279 T N 0.047 114.525 114.554 -0.126 0.000 2.894 279 T HA 0.220 4.570 4.350 0.001 0.000 0.309 279 T C -1.345 173.330 174.700 -0.041 0.000 1.208 279 T CA -0.671 61.376 62.100 -0.089 0.000 1.016 279 T CB 1.705 70.503 68.868 -0.117 0.000 1.192 279 T HN -0.187 nan 8.240 nan 0.000 0.491 280 E N 1.030 121.227 120.200 -0.004 0.000 2.383 280 E HA 0.433 4.783 4.350 0.001 0.000 0.264 280 E C 0.806 177.485 176.600 0.131 0.000 1.050 280 E CA -0.144 56.276 56.400 0.032 0.000 0.896 280 E CB 0.958 30.676 29.700 0.031 0.000 0.982 280 E HN 0.714 nan 8.360 nan 0.000 0.424 281 G N 2.140 110.975 108.800 0.060 0.000 2.964 281 G HA2 -0.005 3.955 3.960 0.001 0.000 0.191 281 G HA3 -0.005 3.955 3.960 0.001 0.000 0.191 281 G C -0.022 174.946 174.900 0.113 0.000 1.978 281 G CA -0.259 44.831 45.100 -0.017 0.000 0.861 281 G HN 0.458 nan 8.290 nan 0.000 0.584 282 R N 0.695 121.182 120.500 -0.022 0.000 2.438 282 R HA 0.258 4.598 4.340 0.001 0.000 0.287 282 R C 0.802 177.131 176.300 0.048 0.000 1.077 282 R CA 0.223 56.350 56.100 0.045 0.000 1.034 282 R CB 0.551 30.840 30.300 -0.018 0.000 0.993 282 R HN 0.486 nan 8.270 nan 0.000 0.459 283 Q N 1.201 121.042 119.800 0.067 0.000 2.350 283 Q HA 0.146 4.486 4.340 0.001 0.000 0.225 283 Q C -0.172 175.844 176.000 0.026 0.000 0.878 283 Q CA 0.023 55.850 55.803 0.040 0.000 0.935 283 Q CB 1.147 29.909 28.738 0.040 0.000 1.099 283 Q HN 0.575 nan 8.270 nan 0.000 0.527 284 S N -0.860 114.860 115.700 0.032 0.000 2.565 284 S HA 0.147 4.618 4.470 0.001 0.000 0.269 284 S C -0.766 173.850 174.600 0.027 0.000 1.153 284 S CA -0.663 57.552 58.200 0.024 0.000 0.835 284 S CB 1.339 64.554 63.200 0.024 0.000 1.122 284 S HN -0.004 nan 8.310 nan 0.000 0.462 285 D N 1.771 122.183 120.400 0.020 0.000 2.219 285 D HA -0.035 4.606 4.640 0.001 0.000 0.205 285 D C 1.817 178.135 176.300 0.029 0.000 0.970 285 D CA 1.739 55.752 54.000 0.021 0.000 0.851 285 D CB -0.161 40.648 40.800 0.015 0.000 0.943 285 D HN 0.573 nan 8.370 nan 0.000 0.488 286 S N -0.608 115.109 115.700 0.029 0.000 2.548 286 S HA -0.023 4.448 4.470 0.001 0.000 0.215 286 S C 0.978 175.603 174.600 0.042 0.000 0.976 286 S CA -0.322 57.896 58.200 0.031 0.000 0.908 286 S CB 0.142 63.356 63.200 0.023 0.000 0.781 286 S HN 0.177 nan 8.310 nan 0.000 0.519 287 Q N 1.181 121.012 119.800 0.051 0.000 2.432 287 Q HA 0.299 4.639 4.340 0.001 0.000 0.264 287 Q C -1.170 174.884 176.000 0.091 0.000 1.035 287 Q CA -0.088 55.757 55.803 0.069 0.000 0.908 287 Q CB 0.733 29.519 28.738 0.081 0.000 1.280 287 Q HN 0.249 nan 8.270 nan 0.000 0.455 288 V N 3.555 123.530 119.914 0.102 0.000 2.398 288 V HA 0.344 4.464 4.120 0.001 0.000 0.286 288 V C -0.073 176.130 176.094 0.181 0.000 1.026 288 V CA -0.487 61.885 62.300 0.120 0.000 0.868 288 V CB 1.337 33.213 31.823 0.089 0.000 0.982 288 V HN 0.973 nan 8.190 nan 0.000 0.443 289 T N 2.220 116.924 114.554 0.249 0.000 2.855 289 T HA 0.809 5.159 4.350 0.001 0.000 0.281 289 T C -0.784 174.126 174.700 0.350 0.000 1.007 289 T CA -0.762 61.583 62.100 0.408 0.000 1.009 289 T CB 1.848 71.010 68.868 0.490 0.000 0.983 289 T HN 0.280 nan 8.240 nan 0.000 0.455 290 V N 3.457 123.619 119.914 0.413 0.000 2.525 290 V HA 0.475 4.595 4.120 0.001 0.000 0.299 290 V C -1.156 175.222 176.094 0.473 0.000 1.034 290 V CA -0.958 61.506 62.300 0.273 0.000 0.863 290 V CB 1.473 33.399 31.823 0.172 0.000 0.999 290 V HN 0.929 nan 8.190 nan 0.000 0.423 291 F N 4.576 124.646 119.950 0.199 0.000 2.335 291 F HA 0.483 5.010 4.527 0.001 0.000 0.365 291 F C 0.345 176.245 175.800 0.165 0.000 1.122 291 F CA -1.440 56.716 58.000 0.260 0.000 1.151 291 F CB 0.751 39.912 39.000 0.268 0.000 1.282 291 F HN 0.557 nan 8.300 nan 0.000 0.513 292 D N 4.415 124.790 120.400 -0.042 0.000 2.508 292 D HA 0.025 4.666 4.640 0.001 0.000 0.224 292 D C -0.373 175.674 176.300 -0.423 0.000 1.171 292 D CA 0.337 54.242 54.000 -0.159 0.000 1.006 292 D CB 0.250 41.044 40.800 -0.011 0.000 1.073 292 D HN 0.364 nan 8.370 nan 0.000 0.513 293 S N 2.305 117.612 115.700 -0.655 0.000 2.475 293 S HA 0.322 4.792 4.470 0.001 0.000 0.281 293 S C 0.991 175.467 174.600 -0.207 0.000 1.198 293 S CA -0.606 57.203 58.200 -0.651 0.000 1.063 293 S CB 0.905 63.651 63.200 -0.756 0.000 0.972 293 S HN 0.312 nan 8.310 nan 0.000 0.486 294 V N 2.007 121.877 119.914 -0.072 0.000 3.485 294 V HA 0.687 4.807 4.120 0.001 0.000 0.280 294 V C 0.795 176.939 176.094 0.083 0.000 1.495 294 V CA 0.332 62.642 62.300 0.016 0.000 1.018 294 V CB -0.656 31.191 31.823 0.041 0.000 0.818 294 V HN 1.391 nan 8.190 nan 0.000 0.436 295 G N 0.673 109.559 108.800 0.144 0.000 2.788 295 G HA2 0.152 4.112 3.960 0.001 0.000 0.686 295 G HA3 0.152 4.112 3.960 0.001 0.000 0.686 295 G C -1.341 173.754 174.900 0.324 0.000 1.147 295 G CA -0.090 45.133 45.100 0.204 0.000 0.755 295 G HN 1.247 nan 8.290 nan 0.000 0.634 296 F N 2.121 122.157 119.950 0.144 0.000 2.608 296 F HA 0.725 5.253 4.527 0.001 0.000 0.309 296 F C 1.125 176.934 175.800 0.015 0.000 1.103 296 F CA 0.116 58.178 58.000 0.103 0.000 0.954 296 F CB 1.559 40.678 39.000 0.199 0.000 1.267 296 F HN 1.327 nan 8.300 nan 0.000 0.444 297 A N 3.920 126.216 122.820 -0.874 0.000 1.997 297 A HA -0.225 4.096 4.320 0.001 0.000 0.221 297 A C 1.868 179.037 177.584 -0.693 0.000 1.172 297 A CA 2.288 53.876 52.037 -0.749 0.000 0.645 297 A CB -0.872 17.654 19.000 -0.790 0.000 0.813 297 A HN 0.861 nan 8.150 nan 0.000 0.454 298 L N 0.039 120.653 121.223 -1.016 0.000 2.079 298 L HA -0.173 4.168 4.340 0.001 0.000 0.210 298 L C 2.085 178.873 176.870 -0.138 0.000 1.081 298 L CA 2.486 56.928 54.840 -0.663 0.000 0.752 298 L CB -0.660 40.958 42.059 -0.735 0.000 0.896 298 L HN 0.546 nan 8.230 nan 0.000 0.433 299 E N -0.680 119.549 120.200 0.048 0.000 2.110 299 E HA -0.196 4.154 4.350 0.001 0.000 0.193 299 E C 1.692 178.342 176.600 0.084 0.000 0.988 299 E CA 1.337 57.844 56.400 0.179 0.000 0.804 299 E CB -0.137 29.708 29.700 0.242 0.000 0.745 299 E HN 0.589 nan 8.360 nan 0.000 0.458 300 D N -0.139 120.262 120.400 0.001 0.000 2.194 300 D HA -0.135 4.506 4.640 0.001 0.000 0.204 300 D C 1.712 178.011 176.300 -0.003 0.000 0.964 300 D CA 0.644 54.635 54.000 -0.015 0.000 0.846 300 D CB -0.152 40.604 40.800 -0.073 0.000 0.962 300 D HN 0.243 nan 8.370 nan 0.000 0.490 301 Y N 2.262 122.464 120.300 -0.164 0.000 2.145 301 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 301 Y C 2.299 178.170 175.900 -0.049 0.000 1.145 301 Y CA 1.971 59.983 58.100 -0.146 0.000 1.148 301 Y CB -0.435 37.872 38.460 -0.256 0.000 0.981 301 Y HN -0.170 nan 8.280 nan 0.000 0.507 302 T N -0.198 114.457 114.554 0.168 0.000 2.708 302 T HA -0.217 4.134 4.350 0.001 0.000 0.266 302 T C 1.958 176.683 174.700 0.041 0.000 1.037 302 T CA 1.632 63.796 62.100 0.108 0.000 1.146 302 T CB -0.905 68.072 68.868 0.182 0.000 0.865 302 T HN 0.316 nan 8.240 nan 0.000 0.435 303 V N 0.986 120.942 119.914 0.070 0.000 2.515 303 V HA -0.024 4.097 4.120 0.001 0.000 0.250 303 V C 2.226 178.388 176.094 0.114 0.000 1.058 303 V CA 1.304 63.685 62.300 0.136 0.000 1.064 303 V CB -0.489 31.434 31.823 0.166 0.000 0.675 303 V HN 0.456 nan 8.190 nan 0.000 0.461 304 L N -0.524 120.702 121.223 0.006 0.000 2.056 304 L HA -0.129 4.212 4.340 0.001 0.000 0.207 304 L C 2.805 179.636 176.870 -0.065 0.000 1.078 304 L CA 1.749 56.569 54.840 -0.034 0.000 0.749 304 L CB -0.500 41.503 42.059 -0.093 0.000 0.901 304 L HN 0.234 nan 8.230 nan 0.000 0.433 305 R N -1.356 119.062 120.500 -0.136 0.000 2.075 305 R HA -0.205 4.136 4.340 0.001 0.000 0.232 305 R C 2.282 178.559 176.300 -0.037 0.000 1.126 305 R CA 1.582 57.601 56.100 -0.134 0.000 0.963 305 R CB -0.516 29.650 30.300 -0.223 0.000 0.858 305 R HN 0.266 nan 8.270 nan 0.000 0.435 306 Y N 1.354 121.582 120.300 -0.120 0.000 2.145 306 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 306 Y C 2.148 177.971 175.900 -0.128 0.000 1.145 306 Y CA 1.204 59.219 58.100 -0.141 0.000 1.148 306 Y CB -0.370 37.978 38.460 -0.188 0.000 0.981 306 Y HN -0.256 nan 8.280 nan 0.000 0.507 307 V N 0.215 120.089 119.914 -0.066 0.000 2.332 307 V HA -0.293 3.828 4.120 0.001 0.000 0.248 307 V C 2.406 178.416 176.094 -0.140 0.000 1.055 307 V CA 1.820 64.065 62.300 -0.092 0.000 1.038 307 V CB -0.945 30.921 31.823 0.072 0.000 0.651 307 V HN 0.489 nan 8.190 nan 0.000 0.450 308 L N -0.003 121.158 121.223 -0.104 0.000 2.017 308 L HA -0.197 4.144 4.340 0.001 0.000 0.208 308 L C 2.464 179.247 176.870 -0.144 0.000 1.073 308 L CA 2.137 56.917 54.840 -0.101 0.000 0.745 308 L CB -0.928 41.089 42.059 -0.069 0.000 0.894 308 L HN 0.360 nan 8.230 nan 0.000 0.432 309 Q N -1.044 118.653 119.800 -0.173 0.000 2.084 309 Q HA -0.223 4.117 4.340 0.001 0.000 0.202 309 Q C 2.061 177.921 176.000 -0.233 0.000 0.978 309 Q CA 1.682 57.376 55.803 -0.183 0.000 0.844 309 Q CB -0.085 28.552 28.738 -0.170 0.000 0.898 309 Q HN 0.617 nan 8.270 nan 0.000 0.426 310 Q N -0.322 119.265 119.800 -0.355 0.000 2.119 310 Q HA -0.059 4.281 4.340 0.001 0.000 0.201 310 Q C 1.911 177.791 176.000 -0.200 0.000 0.972 310 Q CA 1.381 56.979 55.803 -0.341 0.000 0.847 310 Q CB -0.328 28.093 28.738 -0.527 0.000 0.903 310 Q HN 0.448 nan 8.270 nan 0.000 0.433 311 A N 0.956 123.673 122.820 -0.172 0.000 1.897 311 A HA -0.181 4.139 4.320 0.001 0.000 0.215 311 A C 2.034 179.534 177.584 -0.140 0.000 1.181 311 A CA 1.451 53.412 52.037 -0.127 0.000 0.620 311 A CB -0.442 18.494 19.000 -0.107 0.000 0.821 311 A HN 0.429 nan 8.150 nan 0.000 0.443 312 E N 0.701 120.806 120.200 -0.159 0.000 2.085 312 E HA -0.264 4.086 4.350 0.001 0.000 0.194 312 E C 1.878 178.398 176.600 -0.134 0.000 0.994 312 E CA 1.681 57.979 56.400 -0.169 0.000 0.801 312 E CB -0.166 29.438 29.700 -0.160 0.000 0.743 312 E HN 0.755 nan 8.360 nan 0.000 0.453 313 K N -0.184 120.145 120.400 -0.119 0.000 2.439 313 K HA -0.067 4.253 4.320 0.001 0.000 0.197 313 K C 1.623 178.175 176.600 -0.079 0.000 1.041 313 K CA 0.842 57.074 56.287 -0.093 0.000 0.970 313 K CB 0.112 32.559 32.500 -0.088 0.000 0.773 313 K HN 0.003 nan 8.250 nan 0.000 0.479 314 R N 0.803 121.252 120.500 -0.085 0.000 2.397 314 R HA 0.154 4.495 4.340 0.001 0.000 0.241 314 R C 0.343 176.604 176.300 -0.064 0.000 0.914 314 R CA 0.238 56.299 56.100 -0.065 0.000 1.071 314 R CB 0.779 31.045 30.300 -0.057 0.000 1.116 314 R HN 0.389 nan 8.270 nan 0.000 0.524 318 T N 0.662 115.322 114.554 0.177 0.000 2.863 318 T HA 0.526 4.876 4.350 0.001 0.000 0.285 318 T C -0.033 174.742 174.700 0.125 0.000 1.009 318 T CA -0.657 61.544 62.100 0.168 0.000 0.989 318 T CB 1.965 70.903 68.868 0.116 0.000 1.004 318 T HN 0.632 nan 8.240 nan 0.000 0.455 319 K N 3.397 123.763 120.400 -0.056 0.000 2.298 319 K HA 0.538 4.859 4.320 0.001 0.000 0.280 319 K C -0.415 176.075 176.600 -0.183 0.000 1.032 319 K CA -0.480 55.579 56.287 -0.381 0.000 0.958 319 K CB 0.263 32.496 32.500 -0.444 0.000 0.978 319 K HN 0.675 nan 8.250 nan 0.000 0.472 320 I N -0.043 120.406 120.570 -0.202 0.000 2.828 320 I HA 0.370 4.540 4.170 0.001 0.000 0.302 320 I C -1.032 174.997 176.117 -0.147 0.000 1.101 320 I CA -0.981 60.235 61.300 -0.141 0.000 1.031 320 I CB 2.243 40.152 38.000 -0.151 0.000 1.231 320 I HN 0.392 nan 8.210 nan 0.000 0.427 321 D N 4.786 125.119 120.400 -0.112 0.000 2.564 321 D HA 0.190 4.830 4.640 0.001 0.000 0.226 321 D C 0.703 176.944 176.300 -0.097 0.000 1.149 321 D CA -0.053 53.899 54.000 -0.080 0.000 0.994 321 D CB 1.635 42.406 40.800 -0.047 0.000 1.029 321 D HN 0.521 nan 8.370 nan 0.000 0.517 322 L N 2.457 123.609 121.223 -0.119 0.000 2.127 322 L HA 0.006 4.346 4.340 0.001 0.000 0.203 322 L C 0.447 177.253 176.870 -0.106 0.000 1.080 322 L CA 1.164 55.923 54.840 -0.135 0.000 0.768 322 L CB 0.282 42.239 42.059 -0.169 0.000 0.924 322 L HN 0.173 nan 8.230 nan 0.000 0.444 323 V N -5.105 114.763 119.914 -0.077 0.000 3.159 323 V HA 0.663 4.784 4.120 0.001 0.000 0.308 323 V C -2.626 173.515 176.094 0.078 0.000 1.190 323 V CA -1.883 60.400 62.300 -0.028 0.000 1.037 323 V CB 0.447 32.247 31.823 -0.039 0.000 1.060 323 V HN -0.050 nan 8.190 nan 0.000 0.437 324 P HA 0.290 nan 4.420 nan 0.000 0.271 324 P C -1.094 176.415 177.300 0.348 0.000 1.218 324 P CA 0.151 63.339 63.100 0.146 0.000 0.780 324 P CB 0.566 32.304 31.700 0.063 0.000 0.901 325 W N 3.158 124.526 121.300 0.113 0.000 2.127 325 W HA 0.389 5.050 4.660 0.001 0.000 0.639 325 W C -0.534 175.988 176.519 0.005 0.000 1.437 325 W CA -0.128 57.247 57.345 0.050 0.000 0.964 325 W CB -0.435 29.020 29.460 -0.008 0.000 3.456 325 W HN 0.210 nan 8.180 nan 0.000 0.747 326 V N 1.696 121.220 119.914 -0.650 0.000 2.614 326 V HA 0.416 4.537 4.120 0.001 0.000 0.291 326 V C -0.688 175.275 176.094 -0.219 0.000 1.049 326 V CA -0.368 61.573 62.300 -0.598 0.000 1.038 326 V CB 0.495 31.725 31.823 -0.988 0.000 0.980 326 V HN 0.462 nan 8.190 nan 0.000 0.481 327 E N 2.467 122.585 120.200 -0.137 0.000 2.393 327 E HA 0.340 4.691 4.350 0.001 0.000 0.273 327 E C -0.370 176.193 176.600 -0.062 0.000 0.918 327 E CA -0.797 55.572 56.400 -0.050 0.000 0.773 327 E CB 1.974 31.686 29.700 0.019 0.000 1.275 327 E HN 0.662 nan 8.360 nan 0.000 0.451 328 D N 0.644 121.019 120.400 -0.042 0.000 2.123 328 D HA -0.143 4.497 4.640 0.001 0.000 0.196 328 D C 0.082 176.362 176.300 -0.034 0.000 0.992 328 D CA 1.677 55.653 54.000 -0.040 0.000 0.833 328 D CB 0.174 40.957 40.800 -0.029 0.000 0.954 328 D HN 0.281 nan 8.370 nan 0.000 0.455 329 D N -0.601 119.786 120.400 -0.021 0.000 2.408 329 D HA 0.117 4.757 4.640 0.001 0.000 0.261 329 D C -1.917 174.386 176.300 0.005 0.000 1.190 329 D CA -1.928 52.065 54.000 -0.011 0.000 0.910 329 D CB 1.697 42.494 40.800 -0.004 0.000 1.097 329 D HN -0.092 nan 8.370 nan 0.000 0.522 330 P HA -0.063 nan 4.420 nan 0.000 0.234 330 P C 0.571 177.891 177.300 0.033 0.000 1.167 330 P CA 0.463 63.573 63.100 0.016 0.000 0.763 330 P CB 0.474 32.168 31.700 -0.010 0.000 0.835 331 K N -0.523 119.893 120.400 0.025 0.000 2.404 331 K HA 0.031 4.352 4.320 0.001 0.000 0.194 331 K C 0.504 177.135 176.600 0.051 0.000 1.023 331 K CA 0.102 56.407 56.287 0.031 0.000 1.094 331 K CB 0.096 32.605 32.500 0.015 0.000 0.841 331 K HN -0.036 nan 8.250 nan 0.000 0.523 332 D N 1.542 121.979 120.400 0.061 0.000 2.638 332 D HA 0.023 4.663 4.640 0.001 0.000 0.245 332 D C 0.535 176.914 176.300 0.131 0.000 1.176 332 D CA -0.226 53.825 54.000 0.086 0.000 0.996 332 D CB 0.557 41.389 40.800 0.053 0.000 1.012 332 D HN -0.065 nan 8.370 nan 0.000 0.515 333 L N 2.581 123.904 121.223 0.168 0.000 2.240 333 L HA 0.118 4.459 4.340 0.001 0.000 0.211 333 L C 1.585 178.594 176.870 0.233 0.000 1.106 333 L CA 1.189 56.163 54.840 0.224 0.000 0.793 333 L CB -0.640 41.513 42.059 0.157 0.000 0.927 333 L HN 0.250 nan 8.230 nan 0.000 0.446 334 F N 0.388 120.375 119.950 0.062 0.000 2.202 334 F HA -0.252 4.275 4.527 0.001 0.000 0.301 334 F C 2.694 178.508 175.800 0.025 0.000 1.082 334 F CA 1.484 59.509 58.000 0.041 0.000 1.313 334 F CB -0.476 38.535 39.000 0.018 0.000 1.024 334 F HN 0.351 nan 8.300 nan 0.000 0.495 335 S N -1.382 114.346 115.700 0.047 0.000 2.419 335 S HA -0.264 4.207 4.470 0.001 0.000 0.235 335 S C 1.876 176.350 174.600 -0.210 0.000 1.019 335 S CA 1.477 59.617 58.200 -0.100 0.000 0.982 335 S CB -1.008 62.120 63.200 -0.120 0.000 0.789 335 S HN 0.538 nan 8.310 nan 0.000 0.490 336 H N 1.748 120.759 119.070 -0.098 0.000 2.559 336 H HA 0.066 4.622 4.556 0.001 0.000 0.273 336 H C 2.126 177.358 175.328 -0.159 0.000 1.000 336 H CA 1.540 57.530 56.048 -0.097 0.000 1.195 336 H CB -0.229 29.501 29.762 -0.053 0.000 1.368 336 H HN 0.782 nan 8.280 nan 0.000 0.592 337 T N -1.874 112.558 114.554 -0.203 0.000 3.129 337 T HA 0.056 4.406 4.350 0.001 0.000 0.251 337 T C 1.568 176.123 174.700 -0.242 0.000 1.117 337 T CA -0.152 61.782 62.100 -0.278 0.000 1.034 337 T CB -0.009 68.532 68.868 -0.545 0.000 0.968 337 T HN 0.219 nan 8.240 nan 0.000 0.526 338 R N 1.349 121.726 120.500 -0.205 0.000 2.356 338 R HA 0.468 4.809 4.340 0.001 0.000 0.234 338 R C 1.081 177.333 176.300 -0.080 0.000 0.929 338 R CA 0.155 56.172 56.100 -0.137 0.000 1.084 338 R CB -0.073 30.155 30.300 -0.120 0.000 1.105 338 R HN 0.544 nan 8.270 nan 0.000 0.515 339 G N 1.866 110.627 108.800 -0.064 0.000 2.712 339 G HA2 -0.296 3.664 3.960 0.001 0.000 0.686 339 G HA3 -0.296 3.664 3.960 0.001 0.000 0.686 339 G C 0.356 175.244 174.900 -0.020 0.000 1.321 339 G CA -0.214 44.865 45.100 -0.035 0.000 0.813 339 G HN 0.437 nan 8.290 nan 0.000 0.599 340 R N 0.094 120.591 120.500 -0.005 0.000 2.193 340 R HA 0.190 4.531 4.340 0.001 0.000 0.229 340 R C 2.509 178.805 176.300 -0.006 0.000 1.110 340 R CA 2.377 58.482 56.100 0.008 0.000 0.988 340 R CB -0.238 30.068 30.300 0.011 0.000 0.871 340 R HN 1.273 nan 8.270 nan 0.000 0.458 341 A N 1.645 124.456 122.820 -0.014 0.000 1.903 341 A HA 0.211 4.531 4.320 0.001 0.000 0.213 341 A C 1.500 179.069 177.584 -0.025 0.000 1.185 341 A CA 0.710 52.737 52.037 -0.016 0.000 0.628 341 A CB -0.740 18.252 19.000 -0.014 0.000 0.830 341 A HN 0.490 nan 8.150 nan 0.000 0.446 342 G N 0.000 108.780 108.800 -0.033 0.000 5.446 342 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 342 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 342 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 342 G HN 0.000 nan 8.290 nan 0.000 0.925