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 2a3y_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.304 175.328 -0.040 0.000 0.993 1 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.019 0.000 1.292 2 T N 2.009 116.594 114.554 0.051 0.000 2.824 2 T HA 0.143 4.495 4.350 0.002 0.000 0.282 2 T C -0.490 174.187 174.700 -0.038 0.000 0.993 2 T CA -0.613 61.486 62.100 -0.002 0.000 0.967 2 T CB 1.894 70.825 68.868 0.104 0.000 0.960 2 T HN 0.534 nan 8.240 nan 0.000 0.441 3 D N 2.880 123.249 120.400 -0.052 0.000 2.352 3 D HA 0.144 4.785 4.640 0.002 0.000 0.245 3 D C 0.117 176.299 176.300 -0.197 0.000 1.224 3 D CA -0.601 53.349 54.000 -0.083 0.000 0.879 3 D CB 0.684 41.477 40.800 -0.012 0.000 1.057 3 D HN 0.154 nan 8.370 nan 0.000 0.491 4 L N 2.826 123.796 121.223 -0.422 0.000 2.685 4 L HA 0.170 4.512 4.340 0.002 0.000 0.233 4 L C 0.432 177.155 176.870 -0.245 0.000 1.173 4 L CA 0.041 54.495 54.840 -0.643 0.000 0.961 4 L CB -0.992 40.078 42.059 -1.648 0.000 1.217 4 L HN 0.224 nan 8.230 nan 0.000 0.478 5 S N 0.356 116.044 115.700 -0.020 0.000 2.593 5 S HA 0.283 4.755 4.470 0.002 0.000 0.300 5 S C 1.434 176.088 174.600 0.089 0.000 1.267 5 S CA 0.703 58.990 58.200 0.145 0.000 1.065 5 S CB 0.128 63.389 63.200 0.100 0.000 0.807 5 S HN 0.689 nan 8.310 nan 0.000 0.499 6 G N 2.508 111.372 108.800 0.106 0.000 2.155 6 G HA2 -0.267 3.694 3.960 0.002 0.000 0.257 6 G HA3 -0.267 3.694 3.960 0.002 0.000 0.257 6 G C -0.141 174.766 174.900 0.012 0.000 0.983 6 G CA 0.568 45.681 45.100 0.022 0.000 0.676 6 G HN 0.616 nan 8.290 nan 0.000 0.528 7 K N -0.731 119.722 120.400 0.089 0.000 2.395 7 K HA 0.761 5.082 4.320 0.002 0.000 0.247 7 K C -0.025 176.679 176.600 0.173 0.000 0.973 7 K CA -0.522 55.794 56.287 0.049 0.000 0.828 7 K CB 3.077 35.536 32.500 -0.069 0.000 1.272 7 K HN 0.600 nan 8.250 nan 0.000 0.439 8 V N -1.592 118.378 119.914 0.094 0.000 3.001 8 V HA 0.592 4.714 4.120 0.002 0.000 0.314 8 V C -0.955 175.184 176.094 0.075 0.000 1.099 8 V CA -1.065 61.341 62.300 0.177 0.000 0.989 8 V CB 1.142 33.119 31.823 0.256 0.000 1.040 8 V HN 0.482 nan 8.190 nan 0.000 0.434 9 F N 1.908 122.005 119.950 0.244 0.000 2.438 9 F HA 0.601 5.129 4.527 0.002 0.000 0.356 9 F C 0.423 176.182 175.800 -0.069 0.000 1.099 9 F CA -0.611 57.363 58.000 -0.043 0.000 1.185 9 F CB 1.389 40.329 39.000 -0.101 0.000 1.115 9 F HN 0.343 nan 8.300 nan 0.000 0.526 10 V N 5.353 125.255 119.914 -0.020 0.000 2.347 10 V HA 0.265 4.387 4.120 0.002 0.000 0.280 10 V C -0.487 175.415 176.094 -0.320 0.000 1.021 10 V CA -0.797 61.478 62.300 -0.041 0.000 0.847 10 V CB 0.656 32.469 31.823 -0.017 0.000 0.990 10 V HN 0.406 nan 8.190 nan 0.000 0.444 11 F N 6.417 126.382 119.950 0.025 0.000 2.309 11 F HA 0.406 4.934 4.527 0.002 0.000 0.366 11 F C -1.658 174.034 175.800 -0.178 0.000 1.104 11 F CA -2.306 55.648 58.000 -0.077 0.000 1.179 11 F CB 1.055 40.080 39.000 0.042 0.000 1.437 11 F HN 0.390 nan 8.300 nan 0.000 0.528 12 P HA -0.013 nan 4.420 nan 0.000 0.236 12 P C -0.413 176.857 177.300 -0.048 0.000 1.177 12 P CA 0.598 63.596 63.100 -0.170 0.000 0.773 12 P CB 0.302 31.790 31.700 -0.353 0.000 0.878 13 R N -1.314 119.192 120.500 0.010 0.000 2.774 13 R HA 0.481 4.822 4.340 0.002 0.000 0.272 13 R C -0.814 175.507 176.300 0.034 0.000 1.000 13 R CA -0.963 55.173 56.100 0.060 0.000 0.906 13 R CB 1.114 31.520 30.300 0.175 0.000 1.227 13 R HN -0.239 nan 8.270 nan 0.000 0.468 14 E N 1.618 121.822 120.200 0.007 0.000 2.344 14 E HA 0.216 4.567 4.350 0.002 0.000 0.270 14 E C -0.966 175.659 176.600 0.041 0.000 1.021 14 E CA 0.072 56.472 56.400 0.000 0.000 0.887 14 E CB 0.735 30.427 29.700 -0.014 0.000 0.997 14 E HN 0.691 nan 8.360 nan 0.000 0.429 15 S N 1.951 117.678 115.700 0.044 0.000 2.661 15 S HA 0.193 4.664 4.470 0.002 0.000 0.268 15 S C -0.517 174.120 174.600 0.063 0.000 1.162 15 S CA -0.692 57.548 58.200 0.067 0.000 0.817 15 S CB 1.481 64.742 63.200 0.102 0.000 1.141 15 S HN 0.336 nan 8.310 nan 0.000 0.477 16 V N 0.792 120.760 119.914 0.090 0.000 3.528 16 V HA 0.300 4.421 4.120 0.002 0.000 0.294 16 V C 0.932 177.146 176.094 0.200 0.000 1.404 16 V CA 1.297 63.672 62.300 0.126 0.000 1.065 16 V CB -0.115 31.782 31.823 0.123 0.000 0.904 16 V HN 1.042 nan 8.190 nan 0.000 0.435 17 T N -0.976 113.679 114.554 0.168 0.000 3.019 17 T HA 0.196 4.547 4.350 0.002 0.000 0.247 17 T C 0.216 175.074 174.700 0.264 0.000 0.992 17 T CA -0.140 62.104 62.100 0.240 0.000 1.036 17 T CB 0.156 69.138 68.868 0.190 0.000 1.063 17 T HN 0.363 nan 8.240 nan 0.000 0.476 18 D N 3.666 124.180 120.400 0.190 0.000 2.401 18 D HA 0.239 4.880 4.640 0.002 0.000 0.254 18 D C 0.118 176.556 176.300 0.230 0.000 1.192 18 D CA 0.483 54.610 54.000 0.212 0.000 0.885 18 D CB 0.304 41.238 40.800 0.223 0.000 1.147 18 D HN 0.583 nan 8.370 nan 0.000 0.478 19 H N -1.510 117.588 119.070 0.047 0.000 3.003 19 H HA 0.467 5.024 4.556 0.002 0.000 0.327 19 H C -1.809 173.537 175.328 0.031 0.000 1.353 19 H CA -0.945 55.110 56.048 0.013 0.000 1.142 19 H CB 0.221 29.790 29.762 -0.322 0.000 1.864 19 H HN 0.053 nan 8.280 nan 0.000 0.529 20 V N 2.266 122.163 119.914 -0.028 0.000 2.495 20 V HA 0.254 4.375 4.120 0.002 0.000 0.298 20 V C -0.201 175.841 176.094 -0.086 0.000 1.031 20 V CA -0.973 61.189 62.300 -0.230 0.000 0.871 20 V CB 1.514 33.029 31.823 -0.513 0.000 0.988 20 V HN 0.656 nan 8.190 nan 0.000 0.432 21 N N 3.977 122.632 118.700 -0.074 0.000 2.434 21 N HA 0.478 5.219 4.740 0.002 0.000 0.272 21 N C -1.013 174.514 175.510 0.027 0.000 1.040 21 N CA -0.501 52.551 53.050 0.003 0.000 0.956 21 N CB 1.914 40.406 38.487 0.008 0.000 1.108 21 N HN 0.333 nan 8.380 nan 0.000 0.481 22 L N 3.185 124.421 121.223 0.022 0.000 2.272 22 L HA 0.505 4.846 4.340 0.002 0.000 0.289 22 L C -0.005 176.892 176.870 0.046 0.000 1.032 22 L CA -0.490 54.398 54.840 0.081 0.000 0.810 22 L CB 0.829 42.953 42.059 0.108 0.000 1.205 22 L HN 0.403 nan 8.230 nan 0.000 0.422 23 I N 2.318 122.927 120.570 0.064 0.000 2.336 23 I HA 0.467 4.638 4.170 0.002 0.000 0.292 23 I C 0.389 176.537 176.117 0.051 0.000 0.991 23 I CA -0.094 61.226 61.300 0.033 0.000 1.227 23 I CB 1.826 39.836 38.000 0.016 0.000 1.366 23 I HN 0.525 nan 8.210 nan 0.000 0.466 24 T N 5.821 120.400 114.554 0.043 0.000 2.876 24 T HA 0.510 4.862 4.350 0.002 0.000 0.289 24 T C -1.988 172.742 174.700 0.049 0.000 1.014 24 T CA -1.585 60.551 62.100 0.059 0.000 0.986 24 T CB 1.612 70.535 68.868 0.091 0.000 1.021 24 T HN 0.466 nan 8.240 nan 0.000 0.458 25 P HA 0.202 nan 4.420 nan 0.000 0.249 25 P C 0.246 177.581 177.300 0.059 0.000 1.241 25 P CA -0.256 62.871 63.100 0.046 0.000 0.781 25 P CB -0.167 31.556 31.700 0.038 0.000 1.088 26 L N 2.084 123.352 121.223 0.076 0.000 2.433 26 L HA 0.043 4.384 4.340 0.002 0.000 0.275 26 L C 1.148 178.072 176.870 0.090 0.000 1.128 26 L CA 0.487 55.384 54.840 0.096 0.000 0.875 26 L CB 0.088 42.226 42.059 0.132 0.000 1.171 26 L HN 0.024 nan 8.230 nan 0.000 0.463 27 E N 2.889 123.139 120.200 0.084 0.000 2.601 27 E HA 0.149 4.501 4.350 0.002 0.000 0.219 27 E C -0.017 176.634 176.600 0.086 0.000 0.964 27 E CA -0.373 56.073 56.400 0.076 0.000 1.050 27 E CB 0.360 30.094 29.700 0.057 0.000 1.068 27 E HN 0.425 nan 8.360 nan 0.000 0.496 28 K N 2.372 122.835 120.400 0.104 0.000 2.185 28 K HA 0.320 4.641 4.320 0.002 0.000 0.269 28 K C -2.567 174.127 176.600 0.156 0.000 0.987 28 K CA -2.521 53.837 56.287 0.118 0.000 0.865 28 K CB 1.194 33.762 32.500 0.115 0.000 1.090 28 K HN -0.140 nan 8.250 nan 0.000 0.450 29 P HA -0.026 nan 4.420 nan 0.000 0.265 29 P C -0.770 176.671 177.300 0.236 0.000 1.193 29 P CA 0.176 63.415 63.100 0.231 0.000 0.765 29 P CB 0.424 32.302 31.700 0.297 0.000 0.823 30 L N 3.439 124.784 121.223 0.204 0.000 2.290 30 L HA 0.163 4.505 4.340 0.002 0.000 0.284 30 L C 1.599 178.518 176.870 0.083 0.000 1.078 30 L CA 0.137 55.085 54.840 0.180 0.000 0.815 30 L CB 0.733 42.934 42.059 0.236 0.000 1.162 30 L HN 0.461 nan 8.230 nan 0.000 0.435 31 Q N 1.527 121.290 119.800 -0.062 0.000 2.226 31 Q HA 0.153 4.494 4.340 0.002 0.000 0.199 31 Q C -0.273 175.616 176.000 -0.185 0.000 0.945 31 Q CA 0.623 56.244 55.803 -0.304 0.000 0.861 31 Q CB 0.627 29.140 28.738 -0.376 0.000 0.953 31 Q HN 0.582 nan 8.270 nan 0.000 0.490 32 N N -0.184 118.505 118.700 -0.018 0.000 2.225 32 N HA 0.414 5.156 4.740 0.002 0.000 0.298 32 N C -1.337 174.304 175.510 0.218 0.000 1.076 32 N CA -0.358 52.679 53.050 -0.022 0.000 0.792 32 N CB 2.050 40.482 38.487 -0.092 0.000 1.498 32 N HN 0.019 nan 8.380 nan 0.000 0.474 33 F N -1.602 118.411 119.950 0.106 0.000 2.668 33 F HA 0.709 5.238 4.527 0.002 0.000 0.309 33 F C -1.151 174.731 175.800 0.137 0.000 1.117 33 F CA -0.655 57.433 58.000 0.146 0.000 0.951 33 F CB 1.590 40.684 39.000 0.157 0.000 1.323 33 F HN 0.117 nan 8.300 nan 0.000 0.451 34 T N 3.373 118.173 114.554 0.410 0.000 2.881 34 T HA 0.641 4.993 4.350 0.002 0.000 0.290 34 T C -1.830 173.226 174.700 0.593 0.000 1.000 34 T CA -0.432 61.867 62.100 0.332 0.000 0.978 34 T CB 1.637 70.596 68.868 0.151 0.000 0.997 34 T HN 0.815 nan 8.240 nan 0.000 0.443 35 L N 3.084 124.572 121.223 0.442 0.000 2.356 35 L HA 0.800 5.141 4.340 0.002 0.000 0.277 35 L C -1.363 175.680 176.870 0.289 0.000 0.996 35 L CA -0.278 54.755 54.840 0.321 0.000 0.822 35 L CB 0.987 43.096 42.059 0.083 0.000 1.256 35 L HN 0.804 nan 8.230 nan 0.000 0.413 36 c N 5.206 124.025 118.600 0.365 0.000 2.563 36 c HA 0.907 5.478 4.570 0.002 0.000 0.314 36 c C -0.681 173.557 174.090 0.247 0.000 1.199 36 c CA -0.722 55.736 56.329 0.215 0.000 1.564 36 c CB 0.742 43.512 42.510 0.434 0.000 2.173 36 c HN 0.808 nan 8.230 nan 0.000 0.485 37 F N -0.062 119.821 119.950 -0.111 0.000 2.773 37 F HA 0.716 5.244 4.527 0.002 0.000 0.314 37 F C -1.015 174.723 175.800 -0.104 0.000 1.160 37 F CA -1.201 56.742 58.000 -0.095 0.000 0.920 37 F CB 1.016 39.977 39.000 -0.064 0.000 1.323 37 F HN 0.380 nan 8.300 nan 0.000 0.457 38 R N 1.218 121.870 120.500 0.252 0.000 2.514 38 R HA 0.891 5.233 4.340 0.002 0.000 0.301 38 R C -1.398 175.256 176.300 0.590 0.000 0.962 38 R CA -0.975 55.352 56.100 0.379 0.000 0.882 38 R CB 1.891 32.412 30.300 0.368 0.000 1.143 38 R HN 1.045 nan 8.270 nan 0.000 0.452 39 A N 2.770 125.925 122.820 0.559 0.000 2.449 39 A HA 0.509 4.830 4.320 0.002 0.000 0.302 39 A C -2.079 175.645 177.584 0.233 0.000 1.048 39 A CA -0.469 51.865 52.037 0.495 0.000 0.708 39 A CB 1.525 20.842 19.000 0.527 0.000 1.274 39 A HN 0.638 nan 8.150 nan 0.000 0.410 40 Y N 1.440 121.662 120.300 -0.129 0.000 2.333 40 Y HA 0.667 5.219 4.550 0.002 0.000 0.324 40 Y C -0.444 175.319 175.900 -0.227 0.000 1.033 40 Y CA -0.965 56.833 58.100 -0.502 0.000 1.224 40 Y CB 1.622 39.145 38.460 -1.562 0.000 1.120 40 Y HN 0.883 nan 8.280 nan 0.000 0.457 41 S N 3.432 119.019 115.700 -0.188 0.000 2.541 41 S HA 0.448 4.919 4.470 0.002 0.000 0.271 41 S C -0.894 173.527 174.600 -0.299 0.000 1.133 41 S CA -0.582 57.384 58.200 -0.390 0.000 0.876 41 S CB 0.982 63.895 63.200 -0.477 0.000 1.105 41 S HN 0.676 nan 8.310 nan 0.000 0.470 42 D N 3.093 123.283 120.400 -0.350 0.000 2.501 42 D HA 0.227 4.868 4.640 0.002 0.000 0.226 42 D C 0.152 176.501 176.300 0.081 0.000 1.198 42 D CA -0.269 53.594 54.000 -0.228 0.000 0.830 42 D CB -0.322 40.254 40.800 -0.374 0.000 1.014 42 D HN 0.403 nan 8.370 nan 0.000 0.496 43 L N 0.537 121.768 121.223 0.014 0.000 2.416 43 L HA 0.166 4.507 4.340 0.002 0.000 0.272 43 L C 1.145 178.162 176.870 0.245 0.000 1.161 43 L CA -0.140 54.739 54.840 0.065 0.000 0.845 43 L CB 1.234 43.204 42.059 -0.148 0.000 1.119 43 L HN -0.002 nan 8.230 nan 0.000 0.464 44 S N 0.955 116.717 115.700 0.102 0.000 2.483 44 S HA 0.060 4.532 4.470 0.002 0.000 0.221 44 S C 0.669 175.224 174.600 -0.076 0.000 1.030 44 S CA -0.153 57.978 58.200 -0.116 0.000 0.925 44 S CB 0.168 63.283 63.200 -0.142 0.000 0.795 44 S HN 0.660 nan 8.310 nan 0.000 0.511 45 R N 1.539 122.044 120.500 0.009 0.000 2.726 45 R HA 0.643 4.984 4.340 0.002 0.000 0.272 45 R C 0.098 176.405 176.300 0.012 0.000 1.097 45 R CA -0.242 55.861 56.100 0.005 0.000 1.198 45 R CB 0.148 30.464 30.300 0.027 0.000 1.114 45 R HN 0.050 nan 8.270 nan 0.000 0.550 46 A N 1.176 123.955 122.820 -0.068 0.000 2.462 46 A HA 0.336 4.658 4.320 0.002 0.000 0.243 46 A C -0.854 176.623 177.584 -0.180 0.000 1.076 46 A CA -0.189 51.695 52.037 -0.255 0.000 0.773 46 A CB -0.306 18.601 19.000 -0.155 0.000 1.010 46 A HN 0.736 nan 8.150 nan 0.000 0.493 47 Y N -0.410 119.629 120.300 -0.436 0.000 2.581 47 Y HA 0.667 5.218 4.550 0.002 0.000 0.337 47 Y C -0.151 175.542 175.900 -0.346 0.000 1.108 47 Y CA -0.895 57.051 58.100 -0.256 0.000 1.033 47 Y CB 0.834 39.273 38.460 -0.036 0.000 1.318 47 Y HN 0.562 nan 8.280 nan 0.000 0.459 48 S N 1.904 117.694 115.700 0.150 0.000 2.513 48 S HA 0.353 4.824 4.470 0.002 0.000 0.276 48 S C 0.107 174.826 174.600 0.197 0.000 1.254 48 S CA -0.483 57.855 58.200 0.231 0.000 1.053 48 S CB 0.579 63.935 63.200 0.260 0.000 0.958 48 S HN 0.697 nan 8.310 nan 0.000 0.491 49 L N 4.287 125.621 121.223 0.185 0.000 2.221 49 L HA 0.542 4.884 4.340 0.002 0.000 0.202 49 L C 0.059 176.874 176.870 -0.093 0.000 1.074 49 L CA 1.111 55.974 54.840 0.038 0.000 0.795 49 L CB -0.522 41.721 42.059 0.306 0.000 0.960 49 L HN 0.794 nan 8.230 nan 0.000 0.458 50 F N -0.449 119.450 119.950 -0.084 0.000 2.730 50 F HA 0.433 4.961 4.527 0.002 0.000 0.335 50 F C -0.468 175.359 175.800 0.045 0.000 1.212 50 F CA -0.656 57.289 58.000 -0.092 0.000 1.016 50 F CB 1.404 40.344 39.000 -0.100 0.000 1.290 50 F HN -0.251 nan 8.300 nan 0.000 0.495 51 S N 6.073 121.601 115.700 -0.286 0.000 2.498 51 S HA 0.532 5.004 4.470 0.002 0.000 0.317 51 S C -1.945 172.540 174.600 -0.191 0.000 1.090 51 S CA -0.310 57.818 58.200 -0.120 0.000 1.089 51 S CB 0.712 63.874 63.200 -0.064 0.000 0.997 51 S HN 0.610 nan 8.310 nan 0.000 0.470 52 Y N 5.388 125.598 120.300 -0.151 0.000 2.349 52 Y HA 0.610 5.161 4.550 0.002 0.000 0.324 52 Y C -1.134 174.769 175.900 0.004 0.000 1.005 52 Y CA -0.941 57.101 58.100 -0.097 0.000 1.240 52 Y CB 0.747 39.216 38.460 0.015 0.000 1.117 52 Y HN 0.691 nan 8.280 nan 0.000 0.463 53 N N 2.309 121.045 118.700 0.061 0.000 2.335 53 N HA 0.630 5.372 4.740 0.002 0.000 0.304 53 N C -0.766 174.834 175.510 0.150 0.000 1.135 53 N CA -0.395 52.736 53.050 0.134 0.000 0.817 53 N CB 2.024 40.580 38.487 0.115 0.000 1.294 53 N HN 0.651 nan 8.380 nan 0.000 0.497 54 T N -2.227 112.426 114.554 0.165 0.000 2.910 54 T HA 0.401 4.753 4.350 0.002 0.000 0.287 54 T C -0.153 174.425 174.700 -0.204 0.000 1.050 54 T CA -0.802 61.328 62.100 0.050 0.000 1.011 54 T CB 1.001 69.887 68.868 0.029 0.000 1.195 54 T HN 0.251 nan 8.240 nan 0.000 0.540 55 Q N 0.341 119.713 119.800 -0.713 0.000 2.264 55 Q HA 0.391 4.732 4.340 0.002 0.000 0.296 55 Q C 1.464 177.319 176.000 -0.242 0.000 1.103 55 Q CA 1.900 57.303 55.803 -0.666 0.000 0.967 55 Q CB -0.645 27.699 28.738 -0.657 0.000 1.090 55 Q HN 1.365 nan 8.270 nan 0.000 0.379 56 G N 3.843 112.562 108.800 -0.135 0.000 2.184 56 G HA2 -0.337 3.625 3.960 0.002 0.000 0.264 56 G HA3 -0.337 3.625 3.960 0.002 0.000 0.264 56 G C -0.028 174.863 174.900 -0.015 0.000 0.975 56 G CA 0.329 45.395 45.100 -0.056 0.000 0.642 56 G HN 0.551 nan 8.290 nan 0.000 0.536 57 R N 0.584 121.084 120.500 -0.001 0.000 2.371 57 R HA 0.482 4.824 4.340 0.002 0.000 0.312 57 R C -0.917 175.418 176.300 0.059 0.000 0.980 57 R CA -0.675 55.450 56.100 0.042 0.000 0.867 57 R CB 1.151 31.494 30.300 0.073 0.000 1.163 57 R HN 0.237 nan 8.270 nan 0.000 0.492 58 D N 1.677 122.099 120.400 0.037 0.000 2.341 58 D HA 0.071 4.713 4.640 0.002 0.000 0.245 58 D C -0.160 176.150 176.300 0.017 0.000 1.106 58 D CA 0.227 54.239 54.000 0.019 0.000 0.905 58 D CB 0.650 41.442 40.800 -0.013 0.000 1.202 58 D HN 0.411 nan 8.370 nan 0.000 0.426 59 N N 1.707 120.402 118.700 -0.008 0.000 2.727 59 N HA -0.229 4.512 4.740 0.002 0.000 0.249 59 N C 0.490 176.039 175.510 0.064 0.000 1.048 59 N CA 0.890 53.918 53.050 -0.037 0.000 0.714 59 N CB -1.002 37.357 38.487 -0.214 0.000 0.959 59 N HN 0.562 nan 8.380 nan 0.000 0.544 60 E N -0.020 120.261 120.200 0.134 0.000 2.106 60 E HA 0.021 4.372 4.350 0.002 0.000 0.192 60 E C 0.322 176.967 176.600 0.075 0.000 0.984 60 E CA 0.905 57.406 56.400 0.168 0.000 0.806 60 E CB 0.175 30.055 29.700 0.300 0.000 0.750 60 E HN 0.413 nan 8.360 nan 0.000 0.458 61 L N 0.489 121.761 121.223 0.081 0.000 2.541 61 L HA 0.496 4.837 4.340 0.002 0.000 0.266 61 L C -2.148 174.825 176.870 0.171 0.000 0.966 61 L CA -1.013 53.796 54.840 -0.051 0.000 0.871 61 L CB 1.541 43.255 42.059 -0.575 0.000 1.232 61 L HN 0.028 nan 8.230 nan 0.000 0.408 62 L N 5.885 127.251 121.223 0.239 0.000 2.438 62 L HA 0.773 5.114 4.340 0.002 0.000 0.270 62 L C -1.481 175.657 176.870 0.447 0.000 0.972 62 L CA -0.366 54.658 54.840 0.307 0.000 0.831 62 L CB 2.340 44.465 42.059 0.110 0.000 1.273 62 L HN 0.341 nan 8.230 nan 0.000 0.405 63 V N 5.525 125.737 119.914 0.497 0.000 2.350 63 V HA 0.434 4.556 4.120 0.002 0.000 0.276 63 V C -1.105 175.308 176.094 0.531 0.000 1.028 63 V CA -0.442 62.198 62.300 0.567 0.000 0.860 63 V CB 1.002 33.195 31.823 0.617 0.000 0.990 63 V HN 0.702 nan 8.190 nan 0.000 0.453 64 Y N 4.184 124.689 120.300 0.342 0.000 2.442 64 Y HA 0.591 5.142 4.550 0.003 0.000 0.344 64 Y C -0.195 175.728 175.900 0.037 0.000 0.976 64 Y CA -1.270 56.941 58.100 0.185 0.000 1.040 64 Y CB 2.036 40.639 38.460 0.238 0.000 1.228 64 Y HN 0.604 nan 8.280 nan 0.000 0.451 65 K N 4.818 124.868 120.400 -0.584 0.000 2.354 65 K HA 0.268 4.589 4.320 0.002 0.000 0.257 65 K C 0.331 176.459 176.600 -0.786 0.000 1.062 65 K CA -0.163 55.690 56.287 -0.722 0.000 0.971 65 K CB 0.654 32.568 32.500 -0.977 0.000 1.305 65 K HN 0.746 nan 8.250 nan 0.000 0.449 66 E N 3.753 123.707 120.200 -0.410 0.000 2.106 66 E HA -0.131 4.220 4.350 0.002 0.000 0.192 66 E C 0.200 176.642 176.600 -0.262 0.000 0.984 66 E CA 1.078 57.346 56.400 -0.220 0.000 0.806 66 E CB 0.017 29.712 29.700 -0.010 0.000 0.750 66 E HN 0.648 nan 8.360 nan 0.000 0.458 67 R N -1.416 118.893 120.500 -0.319 0.000 2.752 67 R HA 0.352 4.693 4.340 0.002 0.000 0.277 67 R C -0.915 175.187 176.300 -0.330 0.000 1.024 67 R CA -0.775 55.155 56.100 -0.284 0.000 0.866 67 R CB 0.772 30.954 30.300 -0.196 0.000 1.278 67 R HN -0.194 nan 8.270 nan 0.000 0.473 68 V N 1.514 121.248 119.914 -0.299 0.000 2.584 68 V HA 0.197 4.318 4.120 0.002 0.000 0.303 68 V C 1.494 177.467 176.094 -0.201 0.000 1.035 68 V CA 2.161 64.307 62.300 -0.257 0.000 1.172 68 V CB 0.506 32.152 31.823 -0.295 0.000 0.896 68 V HN 1.078 nan 8.190 nan 0.000 0.486 69 G N 3.963 112.657 108.800 -0.177 0.000 2.143 69 G HA2 -0.225 3.737 3.960 0.002 0.000 0.248 69 G HA3 -0.225 3.737 3.960 0.002 0.000 0.248 69 G C -0.057 174.760 174.900 -0.138 0.000 0.991 69 G CA 0.325 45.373 45.100 -0.087 0.000 0.689 69 G HN 0.739 nan 8.290 nan 0.000 0.522 70 E N -0.732 119.263 120.200 -0.341 0.000 2.265 70 E HA 0.518 4.870 4.350 0.002 0.000 0.262 70 E C -1.329 174.953 176.600 -0.529 0.000 0.889 70 E CA -0.700 55.523 56.400 -0.295 0.000 0.789 70 E CB 1.260 30.837 29.700 -0.205 0.000 1.221 70 E HN 0.263 nan 8.360 nan 0.000 0.414 71 Y N 0.757 120.854 120.300 -0.339 0.000 2.335 71 Y HA 0.380 4.931 4.550 0.002 0.000 0.338 71 Y C 0.126 175.798 175.900 -0.381 0.000 0.977 71 Y CA -0.600 57.199 58.100 -0.502 0.000 1.114 71 Y CB 2.071 39.899 38.460 -1.054 0.000 1.182 71 Y HN 0.271 nan 8.280 nan 0.000 0.463 72 S N 3.847 119.598 115.700 0.086 0.000 2.472 72 S HA 0.593 5.064 4.470 0.002 0.000 0.303 72 S C -1.356 173.559 174.600 0.525 0.000 1.099 72 S CA -0.629 57.727 58.200 0.260 0.000 1.077 72 S CB 1.234 64.581 63.200 0.244 0.000 1.031 72 S HN 0.517 nan 8.310 nan 0.000 0.487 73 L N 3.739 125.241 121.223 0.465 0.000 2.341 73 L HA 0.616 4.957 4.340 0.002 0.000 0.278 73 L C -1.913 175.035 176.870 0.130 0.000 1.005 73 L CA -0.374 54.693 54.840 0.379 0.000 0.818 73 L CB 0.708 42.905 42.059 0.231 0.000 1.259 73 L HN 0.586 nan 8.230 nan 0.000 0.418 74 Y N 5.692 126.060 120.300 0.114 0.000 2.331 74 Y HA 0.593 5.144 4.550 0.002 0.000 0.338 74 Y C -0.212 175.642 175.900 -0.077 0.000 0.992 74 Y CA -0.726 57.387 58.100 0.021 0.000 1.121 74 Y CB 1.547 40.020 38.460 0.020 0.000 1.184 74 Y HN 0.314 nan 8.280 nan 0.000 0.469 75 I N 2.817 123.340 120.570 -0.078 0.000 2.411 75 I HA 0.291 4.462 4.170 0.002 0.000 0.284 75 I C 0.741 176.660 176.117 -0.330 0.000 1.012 75 I CA -0.805 60.316 61.300 -0.299 0.000 1.119 75 I CB 0.993 38.545 38.000 -0.748 0.000 1.261 75 I HN 0.871 nan 8.210 nan 0.000 0.448 76 G N 6.424 115.103 108.800 -0.203 0.000 2.366 76 G HA2 -0.340 3.621 3.960 0.002 0.000 0.299 76 G HA3 -0.340 3.621 3.960 0.002 0.000 0.299 76 G C 0.963 175.741 174.900 -0.203 0.000 1.020 76 G CA 0.859 45.797 45.100 -0.270 0.000 1.026 76 G HN 0.844 nan 8.290 nan 0.000 0.512 77 R N -2.527 117.993 120.500 0.034 0.000 3.884 77 R HA -0.201 4.141 4.340 0.002 0.000 0.464 77 R C 0.809 177.303 176.300 0.323 0.000 0.963 77 R CA 1.913 58.127 56.100 0.190 0.000 1.408 77 R CB -1.761 28.617 30.300 0.130 0.000 2.054 77 R HN 0.825 nan 8.270 nan 0.000 0.522 78 H N 0.510 119.564 119.070 -0.027 0.000 2.481 78 H HA 0.401 4.958 4.556 0.002 0.000 0.339 78 H C 0.126 175.342 175.328 -0.187 0.000 1.131 78 H CA -0.694 55.298 56.048 -0.094 0.000 1.301 78 H CB 1.341 31.020 29.762 -0.139 0.000 1.476 78 H HN -0.083 nan 8.280 nan 0.000 0.529 79 K N 2.433 122.723 120.400 -0.185 0.000 2.371 79 K HA 0.386 4.708 4.320 0.002 0.000 0.251 79 K C -1.316 175.150 176.600 -0.224 0.000 0.934 79 K CA -0.725 55.276 56.287 -0.476 0.000 0.798 79 K CB 1.942 33.934 32.500 -0.848 0.000 1.204 79 K HN 0.488 nan 8.250 nan 0.000 0.427 80 V N -0.568 119.256 119.914 -0.149 0.000 2.914 80 V HA 0.712 4.833 4.120 0.002 0.000 0.314 80 V C -0.739 175.374 176.094 0.030 0.000 1.084 80 V CA -0.548 61.737 62.300 -0.025 0.000 0.963 80 V CB 1.774 33.629 31.823 0.053 0.000 1.025 80 V HN 0.748 nan 8.190 nan 0.000 0.432 81 T N 2.364 116.940 114.554 0.036 0.000 2.886 81 T HA 0.672 5.023 4.350 0.002 0.000 0.292 81 T C -0.454 174.268 174.700 0.037 0.000 1.012 81 T CA -0.353 61.769 62.100 0.037 0.000 0.982 81 T CB 1.709 70.570 68.868 -0.012 0.000 1.018 81 T HN 0.889 nan 8.240 nan 0.000 0.451 82 S N 1.855 117.562 115.700 0.011 0.000 2.542 82 S HA 0.594 5.065 4.470 0.002 0.000 0.293 82 S C -0.732 173.844 174.600 -0.040 0.000 1.089 82 S CA -0.936 57.264 58.200 -0.001 0.000 0.961 82 S CB 1.426 64.666 63.200 0.066 0.000 1.062 82 S HN 0.519 nan 8.310 nan 0.000 0.483 83 K N 1.070 121.454 120.400 -0.026 0.000 2.156 83 K HA 0.818 5.140 4.320 0.002 0.000 0.250 83 K C -1.274 175.320 176.600 -0.009 0.000 0.955 83 K CA -0.776 55.499 56.287 -0.020 0.000 0.855 83 K CB 2.062 34.544 32.500 -0.030 0.000 1.101 83 K HN 0.299 nan 8.250 nan 0.000 0.434 84 V N 2.840 122.764 119.914 0.016 0.000 3.120 84 V HA 0.388 4.509 4.120 0.002 0.000 0.303 84 V C -1.475 174.634 176.094 0.026 0.000 1.238 84 V CA -0.929 61.381 62.300 0.016 0.000 1.008 84 V CB 1.970 33.809 31.823 0.026 0.000 1.064 84 V HN 0.631 nan 8.190 nan 0.000 0.434 85 I N 5.456 126.035 120.570 0.015 0.000 2.452 85 I HA 0.426 4.597 4.170 0.002 0.000 0.287 85 I C 0.248 176.394 176.117 0.048 0.000 1.079 85 I CA 0.480 61.795 61.300 0.024 0.000 1.387 85 I CB 0.465 38.473 38.000 0.014 0.000 1.404 85 I HN 0.774 nan 8.210 nan 0.000 0.522 86 E N 5.475 125.717 120.200 0.069 0.000 2.413 86 E HA 0.534 4.885 4.350 0.002 0.000 0.277 86 E C -1.494 175.175 176.600 0.114 0.000 0.958 86 E CA -1.266 55.194 56.400 0.100 0.000 0.779 86 E CB 1.658 31.446 29.700 0.147 0.000 1.278 86 E HN 0.314 nan 8.360 nan 0.000 0.456 87 K N 0.736 121.211 120.400 0.125 0.000 2.126 87 K HA 0.461 4.782 4.320 0.002 0.000 0.257 87 K C -1.152 175.584 176.600 0.226 0.000 1.007 87 K CA -0.518 55.854 56.287 0.141 0.000 0.928 87 K CB 0.703 33.262 32.500 0.098 0.000 1.013 87 K HN 0.461 nan 8.250 nan 0.000 0.473 88 F N 2.179 122.159 119.950 0.050 0.000 2.573 88 F HA 0.375 4.904 4.527 0.002 0.000 0.316 88 F C -2.428 173.398 175.800 0.042 0.000 1.148 88 F CA -1.978 56.052 58.000 0.050 0.000 0.940 88 F CB 1.075 40.095 39.000 0.033 0.000 1.214 88 F HN 0.371 nan 8.300 nan 0.000 0.448 89 P HA 0.778 nan 4.420 nan 0.000 0.281 89 P C -1.718 175.532 177.300 -0.084 0.000 1.249 89 P CA -0.606 62.106 63.100 -0.646 0.000 0.810 89 P CB 1.605 32.874 31.700 -0.717 0.000 1.008 90 A N 1.847 124.722 122.820 0.090 0.000 2.566 90 A HA 0.624 4.945 4.320 0.002 0.000 0.297 90 A C -3.011 174.643 177.584 0.118 0.000 1.059 90 A CA -1.334 50.768 52.037 0.110 0.000 0.691 90 A CB 0.732 19.792 19.000 0.101 0.000 1.282 90 A HN 0.364 nan 8.150 nan 0.000 0.401 91 P HA 0.342 nan 4.420 nan 0.000 0.268 91 P C -0.638 176.735 177.300 0.121 0.000 1.205 91 P CA -0.010 62.980 63.100 -0.184 0.000 0.771 91 P CB 0.953 32.498 31.700 -0.257 0.000 0.858 92 V N 3.039 123.084 119.914 0.218 0.000 2.789 92 V HA 0.343 4.464 4.120 0.002 0.000 0.311 92 V C -1.165 175.095 176.094 0.276 0.000 1.073 92 V CA -0.697 61.748 62.300 0.241 0.000 0.921 92 V CB 1.876 33.841 31.823 0.236 0.000 1.009 92 V HN 0.598 nan 8.190 nan 0.000 0.426 93 H N 6.533 125.689 119.070 0.143 0.000 2.504 93 H HA 0.541 5.099 4.556 0.002 0.000 0.322 93 H C -1.199 174.074 175.328 -0.092 0.000 1.055 93 H CA -0.362 55.742 56.048 0.094 0.000 1.231 93 H CB 1.369 31.303 29.762 0.287 0.000 1.417 93 H HN 0.581 nan 8.280 nan 0.000 0.472 94 I N 5.270 125.431 120.570 -0.682 0.000 2.406 94 I HA 0.202 4.373 4.170 0.002 0.000 0.290 94 I C -0.383 175.364 176.117 -0.617 0.000 0.999 94 I CA -0.512 60.413 61.300 -0.625 0.000 1.124 94 I CB 1.483 39.006 38.000 -0.795 0.000 1.289 94 I HN 0.462 nan 8.210 nan 0.000 0.441 95 c N 5.559 124.045 118.600 -0.191 0.000 2.455 95 c HA 0.737 5.308 4.570 0.002 0.000 0.320 95 c C -0.297 173.824 174.090 0.051 0.000 1.226 95 c CA -0.692 55.611 56.329 -0.043 0.000 1.569 95 c CB 1.821 44.342 42.510 0.018 0.000 2.200 95 c HN 0.575 nan 8.230 nan 0.000 0.491 96 V N 4.189 124.094 119.914 -0.014 0.000 2.686 96 V HA 0.825 4.946 4.120 0.002 0.000 0.306 96 V C -0.330 175.683 176.094 -0.135 0.000 1.065 96 V CA 0.086 62.259 62.300 -0.212 0.000 0.894 96 V CB 2.248 33.729 31.823 -0.570 0.000 1.004 96 V HN 1.063 nan 8.190 nan 0.000 0.424 97 S N 5.507 121.081 115.700 -0.210 0.000 2.568 97 S HA 0.838 5.309 4.470 0.002 0.000 0.302 97 S C -1.339 173.018 174.600 -0.404 0.000 1.082 97 S CA -0.655 57.343 58.200 -0.337 0.000 1.009 97 S CB 1.878 64.962 63.200 -0.192 0.000 1.069 97 S HN 1.150 nan 8.310 nan 0.000 0.500 98 W N 1.464 122.202 121.300 -0.938 0.000 3.022 98 W HA 0.625 5.286 4.660 0.002 0.000 0.335 98 W C -1.468 174.799 176.519 -0.421 0.000 1.133 98 W CA -0.484 56.487 57.345 -0.624 0.000 1.219 98 W CB 1.514 30.625 29.460 -0.582 0.000 1.409 98 W HN 0.903 nan 8.180 nan 0.000 0.507 99 E N 3.609 123.128 120.200 -1.136 0.000 2.241 99 E HA 0.229 4.580 4.350 0.002 0.000 0.263 99 E C 0.058 175.838 176.600 -1.367 0.000 0.882 99 E CA -0.124 55.688 56.400 -0.981 0.000 0.769 99 E CB 2.366 31.755 29.700 -0.519 0.000 1.185 99 E HN 0.428 nan 8.360 nan 0.000 0.415 100 S N 2.570 117.486 115.700 -1.306 0.000 2.356 100 S HA -0.173 4.298 4.470 0.002 0.000 0.223 100 S C 1.802 176.149 174.600 -0.422 0.000 1.032 100 S CA 2.179 59.811 58.200 -0.947 0.000 1.005 100 S CB -0.145 62.668 63.200 -0.645 0.000 0.867 100 S HN 0.645 nan 8.310 nan 0.000 0.449 101 S N 1.160 116.654 115.700 -0.343 0.000 2.387 101 S HA -0.119 4.352 4.470 0.002 0.000 0.230 101 S C 1.957 176.474 174.600 -0.139 0.000 1.035 101 S CA 1.712 59.803 58.200 -0.181 0.000 1.014 101 S CB -0.740 62.367 63.200 -0.156 0.000 0.836 101 S HN 0.753 nan 8.310 nan 0.000 0.466 102 S N -0.603 114.981 115.700 -0.193 0.000 2.524 102 S HA 0.537 5.009 4.470 0.002 0.000 0.222 102 S C 1.664 176.205 174.600 -0.097 0.000 1.040 102 S CA 0.524 58.650 58.200 -0.124 0.000 0.915 102 S CB -0.092 63.033 63.200 -0.125 0.000 0.831 102 S HN 1.449 nan 8.310 nan 0.000 0.492 103 G N 1.637 110.326 108.800 -0.185 0.000 2.184 103 G HA2 -0.207 3.754 3.960 0.002 0.000 0.264 103 G HA3 -0.207 3.754 3.960 0.002 0.000 0.264 103 G C 0.038 174.958 174.900 0.034 0.000 0.975 103 G CA 0.179 45.277 45.100 -0.004 0.000 0.642 103 G HN 0.502 nan 8.290 nan 0.000 0.536 104 I N 1.789 122.288 120.570 -0.119 0.000 2.587 104 I HA 0.455 4.626 4.170 0.002 0.000 0.284 104 I C 0.989 177.105 176.117 -0.002 0.000 1.134 104 I CA 0.124 61.398 61.300 -0.042 0.000 1.410 104 I CB 0.409 38.363 38.000 -0.077 0.000 1.392 104 I HN 0.411 nan 8.210 nan 0.000 0.545 105 A N 7.193 130.079 122.820 0.110 0.000 2.304 105 A HA 0.579 4.900 4.320 0.002 0.000 0.323 105 A C -0.059 177.517 177.584 -0.013 0.000 1.195 105 A CA -0.589 51.496 52.037 0.081 0.000 0.826 105 A CB 0.740 19.812 19.000 0.120 0.000 1.184 105 A HN 0.738 nan 8.150 nan 0.000 0.496 106 E N 1.658 121.815 120.200 -0.072 0.000 2.182 106 E HA 0.382 4.733 4.350 0.002 0.000 0.258 106 E C -1.665 174.911 176.600 -0.041 0.000 0.879 106 E CA -0.172 56.216 56.400 -0.020 0.000 0.754 106 E CB 1.353 31.129 29.700 0.126 0.000 1.162 106 E HN 0.571 nan 8.360 nan 0.000 0.419 107 F N 1.954 121.887 119.950 -0.029 0.000 2.394 107 F HA 0.354 4.883 4.527 0.003 0.000 0.340 107 F C -0.372 175.333 175.800 -0.159 0.000 1.105 107 F CA -0.139 57.841 58.000 -0.033 0.000 1.124 107 F CB 0.716 39.667 39.000 -0.082 0.000 1.145 107 F HN 0.375 nan 8.300 nan 0.000 0.505 108 W N 5.563 126.897 121.300 0.057 0.000 2.683 108 W HA 0.588 5.249 4.660 0.002 0.000 0.329 108 W C -1.299 175.153 176.519 -0.112 0.000 1.037 108 W CA -0.593 56.727 57.345 -0.041 0.000 1.232 108 W CB 1.230 30.657 29.460 -0.055 0.000 1.390 108 W HN 0.016 nan 8.180 nan 0.000 0.465 109 I N 4.821 125.391 120.570 0.002 0.000 2.389 109 I HA 0.152 4.323 4.170 0.002 0.000 0.288 109 I C 0.079 176.120 176.117 -0.128 0.000 0.999 109 I CA -1.094 60.132 61.300 -0.122 0.000 1.129 109 I CB 1.254 39.121 38.000 -0.222 0.000 1.288 109 I HN 0.555 nan 8.210 nan 0.000 0.444 110 N N 5.137 123.733 118.700 -0.173 0.000 2.716 110 N HA -0.223 4.518 4.740 0.002 0.000 0.250 110 N C 1.130 176.055 175.510 -0.974 0.000 1.033 110 N CA 1.226 53.933 53.050 -0.572 0.000 0.727 110 N CB -1.011 37.336 38.487 -0.232 0.000 0.950 110 N HN 1.137 nan 8.380 nan 0.000 0.541 111 G N -2.367 106.080 108.800 -0.588 0.000 2.162 111 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 111 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 111 G C 0.132 175.117 174.900 0.142 0.000 0.976 111 G CA 0.771 45.732 45.100 -0.233 0.000 0.655 111 G HN 0.530 nan 8.290 nan 0.000 0.533 112 T N 3.437 118.021 114.554 0.050 0.000 2.771 112 T HA 0.586 4.937 4.350 0.002 0.000 0.281 112 T C -2.396 172.168 174.700 -0.227 0.000 0.982 112 T CA -0.930 61.153 62.100 -0.029 0.000 0.978 112 T CB 2.779 71.598 68.868 -0.083 0.000 0.930 112 T HN 0.143 nan 8.240 nan 0.000 0.447 113 P HA 0.272 nan 4.420 nan 0.000 0.280 113 P C -0.339 176.620 177.300 -0.569 0.000 1.244 113 P CA -0.424 61.958 63.100 -1.197 0.000 0.784 113 P CB 0.827 31.564 31.700 -1.605 0.000 0.913 114 L N 2.525 123.485 121.223 -0.439 0.000 2.488 114 L HA 0.319 4.661 4.340 0.002 0.000 0.249 114 L C 0.698 177.452 176.870 -0.193 0.000 1.151 114 L CA -1.346 53.364 54.840 -0.217 0.000 0.806 114 L CB 0.333 42.339 42.059 -0.089 0.000 1.261 114 L HN 0.109 nan 8.230 nan 0.000 0.484 115 V N 1.100 120.951 119.914 -0.104 0.000 2.529 115 V HA -0.015 4.107 4.120 0.002 0.000 0.292 115 V C 0.516 176.584 176.094 -0.043 0.000 1.028 115 V CA -0.195 62.059 62.300 -0.076 0.000 1.074 115 V CB 0.148 31.944 31.823 -0.046 0.000 0.958 115 V HN 0.585 nan 8.190 nan 0.000 0.481 116 K N 4.637 125.004 120.400 -0.055 0.000 2.489 116 K HA 0.181 4.502 4.320 0.002 0.000 0.278 116 K C 0.066 176.672 176.600 0.011 0.000 1.000 116 K CA 0.094 56.367 56.287 -0.023 0.000 1.012 116 K CB 0.375 32.854 32.500 -0.034 0.000 0.903 116 K HN 0.519 nan 8.250 nan 0.000 0.485 117 K N 0.535 120.960 120.400 0.042 0.000 2.331 117 K HA 0.592 4.914 4.320 0.002 0.000 0.238 117 K C -0.287 176.355 176.600 0.070 0.000 1.058 117 K CA -0.990 55.329 56.287 0.055 0.000 0.871 117 K CB 2.091 34.637 32.500 0.077 0.000 1.292 117 K HN 0.754 nan 8.250 nan 0.000 0.470 118 G N 0.901 109.749 108.800 0.080 0.000 2.719 118 G HA2 0.658 4.620 3.960 0.002 0.000 0.298 118 G HA3 0.658 4.620 3.960 0.002 0.000 0.298 118 G C -1.234 173.748 174.900 0.137 0.000 1.433 118 G CA -0.658 44.509 45.100 0.111 0.000 1.034 118 G HN 0.500 nan 8.290 nan 0.000 0.517 119 L N -0.718 120.643 121.223 0.230 0.000 2.582 119 L HA 0.767 5.109 4.340 0.002 0.000 0.257 119 L C 0.347 177.426 176.870 0.348 0.000 0.974 119 L CA -1.366 53.605 54.840 0.220 0.000 0.851 119 L CB 1.899 44.032 42.059 0.124 0.000 1.424 119 L HN 0.587 nan 8.230 nan 0.000 0.412 120 R N 0.673 121.325 120.500 0.254 0.000 3.516 120 R HA -0.195 4.147 4.340 0.002 0.000 0.271 120 R C -0.034 176.542 176.300 0.461 0.000 1.098 120 R CA 1.085 57.332 56.100 0.244 0.000 0.732 120 R CB -1.312 28.974 30.300 -0.025 0.000 1.152 120 R HN 0.932 nan 8.270 nan 0.000 0.455 121 Q N 0.247 120.234 119.800 0.310 0.000 2.286 121 Q HA 0.142 4.483 4.340 0.002 0.000 0.290 121 Q C 1.340 177.477 176.000 0.229 0.000 1.049 121 Q CA 1.538 57.468 55.803 0.211 0.000 0.923 121 Q CB 0.326 29.135 28.738 0.118 0.000 1.183 121 Q HN 0.483 nan 8.270 nan 0.000 0.383 122 G N 2.889 111.801 108.800 0.187 0.000 2.225 122 G HA2 -0.359 3.602 3.960 0.002 0.000 0.254 122 G HA3 -0.359 3.602 3.960 0.002 0.000 0.254 122 G C -0.334 174.804 174.900 0.397 0.000 0.988 122 G CA 0.271 45.508 45.100 0.229 0.000 0.625 122 G HN 0.726 nan 8.290 nan 0.000 0.527 123 Y N 0.534 121.033 120.300 0.333 0.000 2.379 123 Y HA 0.580 5.131 4.550 0.002 0.000 0.337 123 Y C -0.305 175.900 175.900 0.509 0.000 1.238 123 Y CA -0.755 57.596 58.100 0.418 0.000 1.405 123 Y CB 0.352 39.000 38.460 0.313 0.000 1.310 123 Y HN 0.017 nan 8.280 nan 0.000 0.569 124 F N 4.861 124.523 119.950 -0.481 0.000 2.427 124 F HA 0.325 4.854 4.527 0.002 0.000 0.348 124 F C -0.321 175.118 175.800 -0.602 0.000 1.125 124 F CA -1.063 56.758 58.000 -0.298 0.000 0.989 124 F CB 1.232 40.121 39.000 -0.185 0.000 1.165 124 F HN 0.307 nan 8.300 nan 0.000 0.442 125 V N 5.137 125.046 119.914 -0.007 0.000 2.521 125 V HA 0.184 4.305 4.120 0.002 0.000 0.286 125 V C 0.382 176.546 176.094 0.118 0.000 1.034 125 V CA -0.261 62.077 62.300 0.063 0.000 1.045 125 V CB 0.360 32.225 31.823 0.070 0.000 0.974 125 V HN 0.623 nan 8.190 nan 0.000 0.480 126 E N 4.635 124.922 120.200 0.146 0.000 2.390 126 E HA 0.426 4.777 4.350 0.002 0.000 0.261 126 E C 0.335 177.070 176.600 0.225 0.000 1.076 126 E CA 0.404 56.894 56.400 0.149 0.000 0.905 126 E CB 1.575 31.341 29.700 0.110 0.000 0.984 126 E HN 0.941 nan 8.360 nan 0.000 0.427 127 A N 1.762 124.673 122.820 0.153 0.000 2.274 127 A HA 0.207 4.529 4.320 0.002 0.000 0.297 127 A C -0.195 177.440 177.584 0.086 0.000 1.191 127 A CA -0.345 51.780 52.037 0.146 0.000 0.889 127 A CB 0.270 19.340 19.000 0.116 0.000 1.294 127 A HN 0.727 nan 8.150 nan 0.000 0.506 128 Q N -1.317 118.525 119.800 0.070 0.000 2.447 128 Q HA -0.128 4.213 4.340 0.002 0.000 0.348 128 Q C -2.281 173.761 176.000 0.071 0.000 1.421 128 Q CA 0.460 56.300 55.803 0.062 0.000 0.978 128 Q CB -1.792 26.984 28.738 0.064 0.000 1.191 128 Q HN 0.614 nan 8.270 nan 0.000 0.371 129 P HA 0.278 nan 4.420 nan 0.000 0.282 129 P C -0.591 176.594 177.300 -0.191 0.000 1.259 129 P CA -0.357 62.578 63.100 -0.275 0.000 0.826 129 P CB 0.958 32.002 31.700 -1.094 0.000 1.064 130 K N 1.492 121.756 120.400 -0.227 0.000 2.240 130 K HA 0.504 4.826 4.320 0.002 0.000 0.271 130 K C -0.444 175.984 176.600 -0.287 0.000 1.018 130 K CA -0.397 55.700 56.287 -0.316 0.000 0.874 130 K CB 0.402 32.600 32.500 -0.504 0.000 1.098 130 K HN 0.407 nan 8.250 nan 0.000 0.458 131 I N 4.511 124.931 120.570 -0.250 0.000 2.362 131 I HA 0.270 4.441 4.170 0.002 0.000 0.289 131 I C -0.565 175.420 176.117 -0.221 0.000 0.994 131 I CA -1.088 60.037 61.300 -0.291 0.000 1.158 131 I CB 1.535 39.382 38.000 -0.255 0.000 1.315 131 I HN 0.256 nan 8.210 nan 0.000 0.451 132 V N 5.235 124.993 119.914 -0.258 0.000 2.604 132 V HA 0.649 4.770 4.120 0.002 0.000 0.305 132 V C -1.101 174.847 176.094 -0.243 0.000 1.043 132 V CA -0.746 61.462 62.300 -0.154 0.000 0.888 132 V CB 1.987 33.776 31.823 -0.056 0.000 0.995 132 V HN 0.469 nan 8.190 nan 0.000 0.429 133 L N 4.525 125.650 121.223 -0.164 0.000 2.334 133 L HA 0.974 5.315 4.340 0.002 0.000 0.276 133 L C 1.082 177.736 176.870 -0.359 0.000 1.014 133 L CA 1.349 56.055 54.840 -0.224 0.000 0.815 133 L CB 1.338 43.385 42.059 -0.019 0.000 1.268 133 L HN 1.247 nan 8.230 nan 0.000 0.428 134 G N 1.483 109.867 108.800 -0.694 0.000 2.284 134 G HA2 -0.154 3.807 3.960 0.002 0.000 0.230 134 G HA3 -0.154 3.807 3.960 0.002 0.000 0.230 134 G C 0.214 174.868 174.900 -0.410 0.000 1.021 134 G CA -0.224 44.356 45.100 -0.867 0.000 0.619 134 G HN 0.476 nan 8.290 nan 0.000 0.510 135 Q N -0.108 119.445 119.800 -0.412 0.000 2.456 135 Q HA 0.548 4.889 4.340 0.002 0.000 0.283 135 Q C -1.268 174.595 176.000 -0.229 0.000 1.084 135 Q CA -0.778 54.762 55.803 -0.438 0.000 0.801 135 Q CB 1.940 29.977 28.738 -1.169 0.000 1.434 135 Q HN 0.298 nan 8.270 nan 0.000 0.419 136 E N 1.769 121.948 120.200 -0.034 0.000 2.174 136 E HA 0.183 4.534 4.350 0.002 0.000 0.282 136 E C -0.926 175.782 176.600 0.180 0.000 0.992 136 E CA -0.262 56.181 56.400 0.072 0.000 0.803 136 E CB 0.981 30.754 29.700 0.121 0.000 1.090 136 E HN 0.418 nan 8.360 nan 0.000 0.396 137 Q N 2.487 122.375 119.800 0.147 0.000 2.293 137 Q HA 0.125 4.466 4.340 0.002 0.000 0.251 137 Q C -0.259 175.764 176.000 0.039 0.000 0.930 137 Q CA -0.074 55.816 55.803 0.146 0.000 0.893 137 Q CB 0.951 29.740 28.738 0.086 0.000 1.215 137 Q HN 0.373 nan 8.270 nan 0.000 0.425 138 D N -0.047 120.350 120.400 -0.005 0.000 2.469 138 D HA 0.080 4.721 4.640 0.002 0.000 0.213 138 D C -0.100 176.179 176.300 -0.034 0.000 1.135 138 D CA 0.362 54.345 54.000 -0.029 0.000 0.834 138 D CB 0.750 41.530 40.800 -0.034 0.000 1.009 138 D HN 0.476 nan 8.370 nan 0.000 0.507 139 S N -1.054 114.618 115.700 -0.046 0.000 2.794 139 S HA 0.312 4.783 4.470 0.002 0.000 0.299 139 S C -0.833 173.792 174.600 0.041 0.000 1.179 139 S CA -0.770 57.420 58.200 -0.016 0.000 0.838 139 S CB 1.250 64.413 63.200 -0.062 0.000 1.206 139 S HN -0.054 nan 8.310 nan 0.000 0.523 140 Y N 1.722 121.974 120.300 -0.080 0.000 2.573 140 Y HA 0.457 5.009 4.550 0.002 0.000 0.346 140 Y C 1.376 177.226 175.900 -0.083 0.000 1.198 140 Y CA 0.325 58.383 58.100 -0.070 0.000 1.627 140 Y CB -0.678 37.749 38.460 -0.056 0.000 1.457 140 Y HN 1.307 nan 8.280 nan 0.000 0.483 141 G N 2.202 110.864 108.800 -0.230 0.000 2.176 141 G HA2 -0.105 3.857 3.960 0.002 0.000 0.232 141 G HA3 -0.105 3.857 3.960 0.002 0.000 0.232 141 G C 0.342 175.086 174.900 -0.260 0.000 0.986 141 G CA -0.108 44.843 45.100 -0.249 0.000 0.643 141 G HN 1.257 nan 8.290 nan 0.000 0.522 142 G N -1.321 107.243 108.800 -0.394 0.000 2.793 142 G HA2 0.652 4.613 3.960 0.002 0.000 0.248 142 G HA3 0.652 4.613 3.960 0.002 0.000 0.248 142 G C 0.040 174.469 174.900 -0.784 0.000 1.198 142 G CA 0.493 45.034 45.100 -0.932 0.000 0.865 142 G HN 1.106 nan 8.290 nan 0.000 0.534 143 K N -0.223 119.766 120.400 -0.685 0.000 3.653 143 K HA -0.152 4.169 4.320 0.002 0.000 0.275 143 K C -0.631 175.840 176.600 -0.216 0.000 0.962 143 K CA -0.103 55.974 56.287 -0.349 0.000 0.773 143 K CB -1.338 31.055 32.500 -0.178 0.000 1.463 143 K HN 0.244 nan 8.250 nan 0.000 0.450 144 F N 0.491 120.396 119.950 -0.075 0.000 2.375 144 F HA 0.357 4.886 4.527 0.002 0.000 0.313 144 F C 1.048 176.829 175.800 -0.031 0.000 1.176 144 F CA -0.892 57.067 58.000 -0.068 0.000 1.142 144 F CB 0.534 39.478 39.000 -0.092 0.000 1.275 144 F HN 0.129 nan 8.300 nan 0.000 0.544 145 D N 0.308 120.832 120.400 0.207 0.000 2.575 145 D HA 0.191 4.832 4.640 0.002 0.000 0.250 145 D C 0.879 177.238 176.300 0.098 0.000 1.279 145 D CA -0.491 53.580 54.000 0.118 0.000 0.925 145 D CB 1.137 41.993 40.800 0.093 0.000 1.261 145 D HN 0.516 nan 8.370 nan 0.000 0.567 146 R N 1.942 122.490 120.500 0.081 0.000 2.117 146 R HA -0.171 4.171 4.340 0.002 0.000 0.243 146 R C 1.483 177.814 176.300 0.052 0.000 1.143 146 R CA 2.092 58.227 56.100 0.059 0.000 0.968 146 R CB -0.002 30.329 30.300 0.051 0.000 0.863 146 R HN 0.457 nan 8.270 nan 0.000 0.444 147 S N -0.674 115.063 115.700 0.061 0.000 2.555 147 S HA -0.074 4.397 4.470 0.002 0.000 0.230 147 S C 1.229 175.885 174.600 0.094 0.000 0.978 147 S CA 0.592 58.830 58.200 0.064 0.000 0.934 147 S CB 0.219 63.455 63.200 0.061 0.000 0.766 147 S HN 0.484 nan 8.310 nan 0.000 0.533 148 Q N 1.552 121.420 119.800 0.113 0.000 2.189 148 Q HA 0.239 4.580 4.340 0.002 0.000 0.223 148 Q C 0.126 176.208 176.000 0.136 0.000 0.828 148 Q CA -0.095 55.809 55.803 0.167 0.000 0.967 148 Q CB 0.928 29.811 28.738 0.241 0.000 1.139 148 Q HN 0.674 nan 8.270 nan 0.000 0.497 149 S N 0.133 115.874 115.700 0.068 0.000 2.572 149 S HA 0.204 4.675 4.470 0.002 0.000 0.279 149 S C -0.375 174.227 174.600 0.003 0.000 1.341 149 S CA -0.648 57.555 58.200 0.005 0.000 1.043 149 S CB 0.557 63.741 63.200 -0.026 0.000 0.887 149 S HN 0.241 nan 8.310 nan 0.000 0.516 150 F N 3.004 122.815 119.950 -0.233 0.000 2.411 150 F HA 0.559 5.087 4.527 0.002 0.000 0.355 150 F C -0.734 174.882 175.800 -0.307 0.000 1.117 150 F CA -0.845 56.953 58.000 -0.338 0.000 1.139 150 F CB 0.727 39.476 39.000 -0.419 0.000 1.120 150 F HN 0.446 nan 8.300 nan 0.000 0.493 151 V N 6.884 126.221 119.914 -0.961 0.000 2.384 151 V HA 0.897 5.018 4.120 0.002 0.000 0.287 151 V C 0.276 175.724 176.094 -1.076 0.000 1.020 151 V CA 0.203 62.077 62.300 -0.710 0.000 0.850 151 V CB 0.408 31.992 31.823 -0.398 0.000 0.987 151 V HN 1.177 nan 8.190 nan 0.000 0.436 152 G N 4.940 113.345 108.800 -0.659 0.000 2.291 152 G HA2 0.144 4.105 3.960 0.002 0.000 0.249 152 G HA3 0.144 4.105 3.960 0.002 0.000 0.249 152 G C -1.338 173.684 174.900 0.203 0.000 1.340 152 G CA -0.711 44.131 45.100 -0.431 0.000 1.017 152 G HN 0.565 nan 8.290 nan 0.000 0.470 153 E N -0.565 119.884 120.200 0.415 0.000 2.248 153 E HA 0.688 5.040 4.350 0.002 0.000 0.267 153 E C -1.009 176.034 176.600 0.738 0.000 0.877 153 E CA -0.627 56.145 56.400 0.619 0.000 0.759 153 E CB 2.730 32.786 29.700 0.592 0.000 1.182 153 E HN 0.461 nan 8.360 nan 0.000 0.418 154 I N 1.459 122.421 120.570 0.652 0.000 2.582 154 I HA 0.626 4.798 4.170 0.002 0.000 0.292 154 I C 0.097 176.349 176.117 0.225 0.000 1.066 154 I CA -0.557 61.001 61.300 0.430 0.000 1.053 154 I CB 2.212 40.354 38.000 0.236 0.000 1.241 154 I HN 0.622 nan 8.210 nan 0.000 0.421 155 G N 1.929 110.702 108.800 -0.045 0.000 2.727 155 G HA2 0.453 4.414 3.960 0.002 0.000 0.289 155 G HA3 0.453 4.414 3.960 0.002 0.000 0.289 155 G C -1.134 173.155 174.900 -1.019 0.000 1.418 155 G CA -0.470 44.200 45.100 -0.717 0.000 0.818 155 G HN 0.536 nan 8.290 nan 0.000 0.486 156 D N -0.789 118.572 120.400 -1.732 0.000 2.689 156 D HA -0.139 4.502 4.640 0.002 0.000 0.237 156 D C 0.184 176.177 176.300 -0.513 0.000 1.148 156 D CA 0.525 54.007 54.000 -0.864 0.000 0.656 156 D CB -0.525 40.209 40.800 -0.111 0.000 1.050 156 D HN 0.273 nan 8.370 nan 0.000 0.426 157 L N 0.905 121.606 121.223 -0.869 0.000 2.281 157 L HA 0.376 4.717 4.340 0.002 0.000 0.285 157 L C -0.665 175.986 176.870 -0.366 0.000 1.074 157 L CA -0.078 54.616 54.840 -0.244 0.000 0.817 157 L CB 0.076 42.108 42.059 -0.044 0.000 1.168 157 L HN 0.015 nan 8.230 nan 0.000 0.434 158 Y N 5.078 125.382 120.300 0.007 0.000 2.492 158 Y HA 0.562 5.113 4.550 0.002 0.000 0.346 158 Y C -0.009 175.657 175.900 -0.390 0.000 0.997 158 Y CA -0.674 57.246 58.100 -0.300 0.000 1.025 158 Y CB 2.171 40.275 38.460 -0.593 0.000 1.263 158 Y HN 0.559 nan 8.280 nan 0.000 0.454 159 M N 3.669 123.059 119.600 -0.351 0.000 2.213 159 M HA 0.413 4.895 4.480 0.002 0.000 0.286 159 M C -2.148 174.063 176.300 -0.149 0.000 1.008 159 M CA -0.311 54.925 55.300 -0.108 0.000 0.937 159 M CB 1.743 34.369 32.600 0.043 0.000 1.600 159 M HN 0.703 nan 8.290 nan 0.000 0.450 160 W N 2.885 124.296 121.300 0.186 0.000 2.639 160 W HA 0.280 4.941 4.660 0.002 0.000 0.347 160 W C 0.306 176.926 176.519 0.168 0.000 1.067 160 W CA -0.465 56.970 57.345 0.149 0.000 1.218 160 W CB 1.345 30.863 29.460 0.098 0.000 1.393 160 W HN 0.658 nan 8.180 nan 0.000 0.557 161 D N 0.123 120.736 120.400 0.355 0.000 2.413 161 D HA -0.003 4.638 4.640 0.002 0.000 0.237 161 D C 0.157 176.578 176.300 0.202 0.000 1.171 161 D CA 0.124 54.283 54.000 0.265 0.000 0.839 161 D CB -0.122 40.795 40.800 0.195 0.000 0.950 161 D HN 0.158 nan 8.370 nan 0.000 0.499 162 S N -1.769 114.054 115.700 0.204 0.000 2.618 162 S HA 0.524 4.995 4.470 0.002 0.000 0.277 162 S C -0.658 173.943 174.600 0.001 0.000 1.138 162 S CA -0.950 57.291 58.200 0.069 0.000 0.844 162 S CB 1.732 64.951 63.200 0.031 0.000 1.127 162 S HN -0.091 nan 8.310 nan 0.000 0.474 163 V N 2.476 122.338 119.914 -0.087 0.000 2.389 163 V HA 0.284 4.405 4.120 0.002 0.000 0.264 163 V C -0.342 175.639 176.094 -0.187 0.000 1.049 163 V CA -0.481 61.732 62.300 -0.146 0.000 0.932 163 V CB 0.159 31.884 31.823 -0.164 0.000 1.011 163 V HN 0.719 nan 8.190 nan 0.000 0.475 164 L N 9.954 131.015 121.223 -0.269 0.000 2.416 164 L HA 0.359 4.701 4.340 0.002 0.000 0.272 164 L C -1.531 175.144 176.870 -0.325 0.000 1.161 164 L CA -1.054 53.556 54.840 -0.383 0.000 0.845 164 L CB 0.420 42.117 42.059 -0.603 0.000 1.119 164 L HN 0.453 nan 8.230 nan 0.000 0.464 165 P HA 0.214 nan 4.420 nan 0.000 0.274 165 P C -2.322 174.771 177.300 -0.346 0.000 1.246 165 P CA -1.484 61.474 63.100 -0.237 0.000 0.795 165 P CB 0.125 31.718 31.700 -0.177 0.000 1.006 166 P HA -0.204 nan 4.420 nan 0.000 0.216 166 P C 1.238 178.306 177.300 -0.386 0.000 1.153 166 P CA 1.733 64.549 63.100 -0.472 0.000 0.858 166 P CB -0.076 31.546 31.700 -0.130 0.000 0.789 167 E N -0.793 119.264 120.200 -0.239 0.000 2.085 167 E HA -0.185 4.166 4.350 0.002 0.000 0.194 167 E C 1.770 178.234 176.600 -0.226 0.000 0.994 167 E CA 1.236 57.525 56.400 -0.186 0.000 0.801 167 E CB -0.842 28.777 29.700 -0.134 0.000 0.743 167 E HN 0.279 nan 8.360 nan 0.000 0.453 168 N N 0.172 118.697 118.700 -0.291 0.000 2.270 168 N HA -0.046 4.695 4.740 0.002 0.000 0.181 168 N C 1.564 176.842 175.510 -0.386 0.000 1.016 168 N CA 0.659 53.508 53.050 -0.336 0.000 0.870 168 N CB -0.002 38.236 38.487 -0.416 0.000 0.979 168 N HN 0.147 nan 8.380 nan 0.000 0.431 169 I N 0.866 121.153 120.570 -0.472 0.000 2.179 169 I HA -0.182 3.989 4.170 0.002 0.000 0.242 169 I C 2.140 178.098 176.117 -0.264 0.000 1.088 169 I CA 0.836 61.852 61.300 -0.473 0.000 1.357 169 I CB -0.906 36.538 38.000 -0.928 0.000 1.051 169 I HN 0.101 nan 8.210 nan 0.000 0.409 170 L N 0.253 121.326 121.223 -0.250 0.000 2.083 170 L HA -0.186 4.156 4.340 0.002 0.000 0.209 170 L C 2.714 179.545 176.870 -0.064 0.000 1.083 170 L CA 1.096 55.889 54.840 -0.079 0.000 0.752 170 L CB -0.368 41.654 42.059 -0.062 0.000 0.899 170 L HN 0.164 nan 8.230 nan 0.000 0.433 171 S N -0.300 115.328 115.700 -0.121 0.000 2.370 171 S HA -0.223 4.249 4.470 0.002 0.000 0.226 171 S C 2.161 176.691 174.600 -0.116 0.000 1.033 171 S CA 1.261 59.391 58.200 -0.116 0.000 1.011 171 S CB -0.344 62.781 63.200 -0.125 0.000 0.852 171 S HN 0.532 nan 8.310 nan 0.000 0.457 172 A N 0.687 123.446 122.820 -0.102 0.000 1.877 172 A HA -0.142 4.179 4.320 0.002 0.000 0.216 172 A C 1.982 179.477 177.584 -0.149 0.000 1.186 172 A CA 1.749 53.767 52.037 -0.031 0.000 0.620 172 A CB -1.044 18.037 19.000 0.134 0.000 0.822 172 A HN 0.582 nan 8.150 nan 0.000 0.443 173 Y N 0.680 120.707 120.300 -0.454 0.000 2.165 173 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 173 Y C 2.231 177.894 175.900 -0.396 0.000 1.155 173 Y CA 2.260 59.879 58.100 -0.802 0.000 1.164 173 Y CB -0.544 37.632 38.460 -0.473 0.000 0.978 173 Y HN 0.455 nan 8.280 nan 0.000 0.513 174 Q N -0.631 118.922 119.800 -0.412 0.000 2.472 174 Q HA 0.154 4.495 4.340 0.002 0.000 0.208 174 Q C 1.221 177.054 176.000 -0.278 0.000 0.958 174 Q CA 0.672 56.230 55.803 -0.408 0.000 0.932 174 Q CB 0.123 28.726 28.738 -0.225 0.000 1.007 174 Q HN 0.706 nan 8.270 nan 0.000 0.508 175 G N 1.028 109.698 108.800 -0.217 0.000 2.134 175 G HA2 -0.208 3.754 3.960 0.002 0.000 0.209 175 G HA3 -0.208 3.754 3.960 0.002 0.000 0.209 175 G C 0.237 175.089 174.900 -0.081 0.000 0.993 175 G CA 0.250 45.273 45.100 -0.128 0.000 0.669 175 G HN 0.320 nan 8.290 nan 0.000 0.519 176 T N -0.438 114.061 114.554 -0.092 0.000 3.466 176 T HA 0.618 4.969 4.350 0.002 0.000 0.297 176 T C -2.189 172.459 174.700 -0.086 0.000 1.640 176 T CA -1.281 60.777 62.100 -0.070 0.000 1.631 176 T CB 2.428 71.258 68.868 -0.064 0.000 0.928 176 T HN 0.256 nan 8.240 nan 0.000 0.688 177 P HA 0.382 nan 4.420 nan 0.000 0.274 177 P C -0.197 177.066 177.300 -0.061 0.000 1.231 177 P CA -0.691 62.313 63.100 -0.159 0.000 0.790 177 P CB 0.987 32.357 31.700 -0.549 0.000 0.951 178 L N 4.065 125.337 121.223 0.081 0.000 2.439 178 L HA 0.274 4.615 4.340 0.002 0.000 0.269 178 L C -1.714 175.354 176.870 0.330 0.000 1.179 178 L CA -1.355 53.589 54.840 0.173 0.000 0.828 178 L CB -0.791 41.339 42.059 0.119 0.000 1.106 178 L HN 0.335 nan 8.230 nan 0.000 0.467 179 P HA 0.074 nan 4.420 nan 0.000 0.264 179 P C -1.275 176.163 177.300 0.230 0.000 1.183 179 P CA -0.111 63.106 63.100 0.194 0.000 0.763 179 P CB 0.488 32.271 31.700 0.138 0.000 0.807 180 A N 3.127 125.926 122.820 -0.035 0.000 2.343 180 A HA 0.403 4.724 4.320 0.002 0.000 0.316 180 A C 0.901 178.391 177.584 -0.158 0.000 1.104 180 A CA -0.638 51.119 52.037 -0.467 0.000 0.768 180 A CB 0.635 18.985 19.000 -1.083 0.000 1.213 180 A HN 0.562 nan 8.150 nan 0.000 0.456 181 N N 2.225 120.892 118.700 -0.054 0.000 2.353 181 N HA 0.029 4.770 4.740 0.002 0.000 0.185 181 N C 0.699 176.234 175.510 0.041 0.000 1.098 181 N CA 0.778 53.847 53.050 0.033 0.000 0.872 181 N CB -0.220 38.321 38.487 0.091 0.000 0.970 181 N HN 0.604 nan 8.380 nan 0.000 0.467 182 I N -1.021 119.566 120.570 0.030 0.000 2.685 182 I HA 0.146 4.317 4.170 0.002 0.000 0.251 182 I C -0.266 175.889 176.117 0.063 0.000 1.102 182 I CA 0.332 61.677 61.300 0.075 0.000 1.442 182 I CB 0.195 38.272 38.000 0.127 0.000 1.194 182 I HN -0.026 nan 8.210 nan 0.000 0.448 183 L N 0.737 121.971 121.223 0.019 0.000 2.436 183 L HA 0.501 4.843 4.340 0.002 0.000 0.268 183 L C -1.336 175.509 176.870 -0.043 0.000 0.974 183 L CA -0.274 54.589 54.840 0.038 0.000 0.826 183 L CB 1.647 43.778 42.059 0.120 0.000 1.291 183 L HN -0.025 nan 8.230 nan 0.000 0.406 184 D N 1.859 122.251 120.400 -0.013 0.000 2.736 184 D HA 0.073 4.714 4.640 0.002 0.000 0.243 184 D C 0.323 176.588 176.300 -0.058 0.000 1.304 184 D CA -0.378 53.609 54.000 -0.023 0.000 0.934 184 D CB 1.347 42.185 40.800 0.064 0.000 1.382 184 D HN 0.614 nan 8.370 nan 0.000 0.571 185 W N 3.311 124.249 121.300 -0.602 0.000 2.387 185 W HA -0.123 4.539 4.660 0.002 0.000 0.272 185 W C 0.875 177.294 176.519 -0.168 0.000 1.224 185 W CA 0.813 57.880 57.345 -0.463 0.000 1.210 185 W CB 0.515 29.518 29.460 -0.762 0.000 1.125 185 W HN 0.568 nan 8.180 nan 0.000 0.572 186 Q N -0.757 119.090 119.800 0.078 0.000 2.360 186 Q HA 0.152 4.493 4.340 0.002 0.000 0.202 186 Q C 0.373 176.404 176.000 0.051 0.000 0.915 186 Q CA 0.320 56.173 55.803 0.084 0.000 0.943 186 Q CB 0.591 29.450 28.738 0.201 0.000 1.064 186 Q HN 0.082 nan 8.270 nan 0.000 0.511 187 A N 0.963 123.801 122.820 0.031 0.000 3.464 187 A HA 0.326 4.647 4.320 0.002 0.000 0.243 187 A C -1.323 176.297 177.584 0.061 0.000 1.100 187 A CA -0.499 51.577 52.037 0.066 0.000 0.957 187 A CB 0.148 19.136 19.000 -0.019 0.000 1.340 187 A HN 0.178 nan 8.150 nan 0.000 0.645 188 L N 1.128 122.376 121.223 0.041 0.000 2.289 188 L HA 0.503 4.844 4.340 0.002 0.000 0.285 188 L C -0.629 176.346 176.870 0.176 0.000 1.049 188 L CA -0.133 54.755 54.840 0.080 0.000 0.804 188 L CB 1.065 43.105 42.059 -0.033 0.000 1.195 188 L HN 0.472 nan 8.230 nan 0.000 0.428 189 N N 4.945 123.733 118.700 0.147 0.000 2.457 189 N HA 0.325 5.067 4.740 0.002 0.000 0.250 189 N C -1.398 174.188 175.510 0.127 0.000 0.982 189 N CA -0.148 52.946 53.050 0.072 0.000 0.941 189 N CB 1.223 39.734 38.487 0.040 0.000 1.120 189 N HN 0.533 nan 8.380 nan 0.000 0.505 190 Y N -0.861 119.448 120.300 0.015 0.000 2.638 190 Y HA 0.639 5.190 4.550 0.002 0.000 0.339 190 Y C -0.843 175.038 175.900 -0.032 0.000 1.084 190 Y CA -1.211 56.896 58.100 0.012 0.000 1.068 190 Y CB 1.408 39.928 38.460 0.100 0.000 1.294 190 Y HN 0.154 nan 8.280 nan 0.000 0.480 191 E N 2.000 122.241 120.200 0.068 0.000 2.244 191 E HA 0.434 4.785 4.350 0.002 0.000 0.260 191 E C -1.402 175.177 176.600 -0.036 0.000 0.884 191 E CA -0.592 55.785 56.400 -0.039 0.000 0.777 191 E CB 2.462 32.118 29.700 -0.072 0.000 1.197 191 E HN 0.591 nan 8.360 nan 0.000 0.416 192 I N 3.488 124.053 120.570 -0.007 0.000 2.416 192 I HA 0.218 4.389 4.170 0.002 0.000 0.288 192 I C 0.054 176.082 176.117 -0.149 0.000 1.051 192 I CA -0.243 60.993 61.300 -0.107 0.000 1.375 192 I CB 0.354 38.341 38.000 -0.022 0.000 1.407 192 I HN 0.218 nan 8.210 nan 0.000 0.516 193 R N 4.996 125.338 120.500 -0.263 0.000 2.476 193 R HA 0.590 4.932 4.340 0.002 0.000 0.305 193 R C 0.176 176.423 176.300 -0.089 0.000 0.965 193 R CA -0.289 55.684 56.100 -0.213 0.000 0.867 193 R CB 1.497 31.564 30.300 -0.388 0.000 1.176 193 R HN 0.919 nan 8.270 nan 0.000 0.447 194 G N 2.251 111.060 108.800 0.016 0.000 2.525 194 G HA2 -0.359 3.602 3.960 0.002 0.000 0.248 194 G HA3 -0.359 3.602 3.960 0.002 0.000 0.248 194 G C -1.081 173.902 174.900 0.138 0.000 1.238 194 G CA -0.193 44.962 45.100 0.093 0.000 0.926 194 G HN 0.528 nan 8.290 nan 0.000 0.574 195 Y N 1.581 121.888 120.300 0.012 0.000 2.636 195 Y HA 0.550 5.102 4.550 0.002 0.000 0.341 195 Y C 0.338 176.219 175.900 -0.031 0.000 1.169 195 Y CA -0.873 57.226 58.100 -0.001 0.000 1.498 195 Y CB -0.135 38.336 38.460 0.019 0.000 1.362 195 Y HN 0.570 nan 8.280 nan 0.000 0.494 196 V N 6.802 126.641 119.914 -0.125 0.000 2.638 196 V HA 0.467 4.589 4.120 0.002 0.000 0.306 196 V C -0.537 175.422 176.094 -0.225 0.000 1.052 196 V CA -0.976 61.111 62.300 -0.356 0.000 0.885 196 V CB 2.158 33.687 31.823 -0.490 0.000 0.999 196 V HN 0.288 nan 8.190 nan 0.000 0.424 197 I N 4.756 125.181 120.570 -0.242 0.000 2.509 197 I HA 0.510 4.682 4.170 0.002 0.000 0.293 197 I C -0.259 175.847 176.117 -0.019 0.000 1.020 197 I CA -0.684 60.562 61.300 -0.089 0.000 1.088 197 I CB 2.147 40.092 38.000 -0.092 0.000 1.267 197 I HN 0.489 nan 8.210 nan 0.000 0.430 198 I N 6.215 126.799 120.570 0.024 0.000 2.325 198 I HA 0.235 4.406 4.170 0.002 0.000 0.291 198 I C 0.357 176.473 176.117 -0.002 0.000 1.019 198 I CA -0.162 61.139 61.300 0.001 0.000 1.302 198 I CB 0.427 38.404 38.000 -0.039 0.000 1.401 198 I HN 0.331 nan 8.210 nan 0.000 0.485 199 K N 6.839 127.245 120.400 0.010 0.000 2.400 199 K HA 0.561 4.882 4.320 0.002 0.000 0.246 199 K C -2.627 173.984 176.600 0.018 0.000 0.995 199 K CA -2.041 54.262 56.287 0.026 0.000 0.840 199 K CB 1.871 34.407 32.500 0.059 0.000 1.293 199 K HN 0.073 nan 8.250 nan 0.000 0.445 200 P HA 0.008 nan 4.420 nan 0.000 0.266 200 P C -0.449 176.835 177.300 -0.026 0.000 1.195 200 P CA -0.455 62.640 63.100 -0.009 0.000 0.768 200 P CB 0.327 32.023 31.700 -0.006 0.000 0.838 201 L N 5.154 126.315 121.223 -0.103 0.000 2.385 201 L HA 0.111 4.452 4.340 0.002 0.000 0.281 201 L C 0.756 177.463 176.870 -0.272 0.000 1.106 201 L CA 0.371 55.035 54.840 -0.294 0.000 0.856 201 L CB 0.073 41.891 42.059 -0.403 0.000 1.186 201 L HN 0.271 nan 8.230 nan 0.000 0.453 202 V N 3.092 122.870 119.914 -0.228 0.000 3.645 202 V HA 0.138 4.260 4.120 0.002 0.000 0.275 202 V C 0.878 176.974 176.094 0.003 0.000 1.356 202 V CA 0.182 62.453 62.300 -0.050 0.000 1.051 202 V CB -0.281 31.596 31.823 0.090 0.000 0.828 202 V HN 0.911 nan 8.190 nan 0.000 0.441 203 W N -0.532 120.770 121.300 0.004 0.000 3.325 203 W HA 0.649 5.310 4.660 0.002 0.000 0.370 203 W C 0.056 176.519 176.519 -0.094 0.000 1.169 203 W CA -0.617 56.681 57.345 -0.078 0.000 1.874 203 W CB -0.593 28.738 29.460 -0.215 0.000 1.076 203 W HN 0.086 nan 8.180 nan 0.000 0.684 204 V N 0.000 119.823 119.914 -0.151 0.000 2.409 204 V HA 0.000 4.121 4.120 0.002 0.000 0.244 204 V CA 0.000 62.222 62.300 -0.130 0.000 1.235 204 V CB 0.000 31.671 31.823 -0.254 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556