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 1wg8_1_B DATA FIRST_RESID 5 DATA SEQUENCE THVPVLYQEA LDLLAVRPGG VYVDATLGGA GHARGILERG GRVIGLDQDP DATA SEQUENCE EAVARAKGLH LPGLTVVQGN FRHLKRHLAA LGVERVDGIL ADLGVSSFHL DATA SEQUENCE DDPSRGFSYQ KEGPLDMRMG LEGPTAKEVV NRLPLEALAR LLRELGEEPQ DATA SEQUENCE AYRIARAIVA AREKAPIETT TQLAEIVRKA VGFRRAGHPA RKTFQALRIY DATA SEQUENCE VNDELNALKE FLEQAAEVLA PGGRLVVIAF HSLEDRVVKR FLRESGLKVL DATA SEQUENCE TKKPLVPSEK EAAQNPRARS AKLRAAEKEA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.631 174.700 -0.116 0.000 1.109 5 T CA 0.000 62.031 62.100 -0.114 0.000 1.349 5 T CB 0.000 68.785 68.868 -0.139 0.000 0.612 6 H N 3.001 122.014 119.070 -0.095 0.000 3.248 6 H HA 0.149 4.705 4.556 -0.000 0.000 0.258 6 H C 0.391 175.650 175.328 -0.115 0.000 0.923 6 H CA 0.500 56.493 56.048 -0.092 0.000 1.416 6 H CB -0.005 29.704 29.762 -0.089 0.000 1.523 6 H HN 0.134 nan 8.280 nan 0.000 0.528 7 V N 8.453 128.379 119.914 0.021 0.000 2.540 7 V HA -0.027 4.093 4.120 0.000 0.000 0.297 7 V C -1.423 174.638 176.094 -0.055 0.000 1.024 7 V CA -1.030 61.221 62.300 -0.082 0.000 1.105 7 V CB 0.520 32.303 31.823 -0.067 0.000 0.938 7 V HN 0.677 nan 8.190 nan 0.000 0.482 8 P HA 0.073 nan 4.420 nan 0.000 0.267 8 P C -0.181 177.138 177.300 0.032 0.000 1.209 8 P CA -0.083 62.915 63.100 -0.171 0.000 0.763 8 P CB 0.540 31.898 31.700 -0.571 0.000 0.816 9 V N 5.641 125.652 119.914 0.163 0.000 2.742 9 V HA -0.232 3.888 4.120 0.000 0.000 0.302 9 V C 1.435 177.712 176.094 0.306 0.000 1.133 9 V CA 0.689 63.137 62.300 0.247 0.000 1.284 9 V CB -1.233 30.801 31.823 0.351 0.000 0.850 9 V HN 0.530 nan 8.190 nan 0.000 0.494 10 L N 4.058 125.406 121.223 0.208 0.000 3.781 10 L HA -0.272 4.068 4.340 0.000 0.000 0.426 10 L C 1.004 178.022 176.870 0.247 0.000 1.197 10 L CA 1.601 56.548 54.840 0.179 0.000 0.907 10 L CB -2.721 39.404 42.059 0.109 0.000 1.812 10 L HN 0.835 nan 8.230 nan 0.000 0.956 11 Y N 0.358 120.737 120.300 0.132 0.000 2.014 11 Y HA -0.383 4.168 4.550 0.001 0.000 0.272 11 Y C 2.456 178.416 175.900 0.100 0.000 1.164 11 Y CA 2.509 60.680 58.100 0.118 0.000 1.114 11 Y CB 0.086 38.540 38.460 -0.011 0.000 0.961 11 Y HN 0.420 nan 8.280 nan 0.000 0.489 12 Q N 0.280 120.131 119.800 0.083 0.000 2.096 12 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 12 Q C 2.037 178.000 176.000 -0.062 0.000 0.982 12 Q CA 2.128 57.897 55.803 -0.057 0.000 0.850 12 Q CB -0.371 28.400 28.738 0.055 0.000 0.901 12 Q HN 0.625 nan 8.270 nan 0.000 0.422 13 E N 0.761 120.962 120.200 0.001 0.000 2.058 13 E HA -0.156 4.194 4.350 0.000 0.000 0.194 13 E C 1.885 178.468 176.600 -0.030 0.000 0.997 13 E CA 1.452 57.848 56.400 -0.007 0.000 0.801 13 E CB -0.408 29.301 29.700 0.015 0.000 0.746 13 E HN 0.391 nan 8.360 nan 0.000 0.450 14 A N 0.716 123.525 122.820 -0.019 0.000 1.877 14 A HA -0.172 4.148 4.320 0.000 0.000 0.216 14 A C 2.250 179.779 177.584 -0.092 0.000 1.186 14 A CA 1.331 53.342 52.037 -0.044 0.000 0.620 14 A CB -0.809 18.174 19.000 -0.029 0.000 0.822 14 A HN 0.200 nan 8.150 nan 0.000 0.443 15 L N -0.568 120.561 121.223 -0.158 0.000 2.079 15 L HA -0.216 4.124 4.340 0.000 0.000 0.210 15 L C 2.101 178.877 176.870 -0.157 0.000 1.081 15 L CA 1.526 56.236 54.840 -0.216 0.000 0.752 15 L CB -0.708 41.129 42.059 -0.370 0.000 0.896 15 L HN 0.334 nan 8.230 nan 0.000 0.433 16 D N 0.121 120.452 120.400 -0.114 0.000 2.097 16 D HA -0.128 4.512 4.640 0.000 0.000 0.197 16 D C 2.348 178.615 176.300 -0.056 0.000 0.984 16 D CA 1.092 55.047 54.000 -0.076 0.000 0.826 16 D CB -0.208 40.562 40.800 -0.051 0.000 0.973 16 D HN 0.216 nan 8.370 nan 0.000 0.460 17 L N 0.121 121.316 121.223 -0.047 0.000 2.265 17 L HA -0.126 4.214 4.340 0.000 0.000 0.215 17 L C 2.058 178.915 176.870 -0.022 0.000 1.117 17 L CA 0.153 54.977 54.840 -0.028 0.000 0.782 17 L CB -0.067 41.978 42.059 -0.022 0.000 0.914 17 L HN 0.057 nan 8.230 nan 0.000 0.441 18 L N 0.173 121.367 121.223 -0.048 0.000 2.313 18 L HA 0.104 4.444 4.340 0.000 0.000 0.214 18 L C 1.577 178.425 176.870 -0.036 0.000 1.119 18 L CA 1.003 55.817 54.840 -0.042 0.000 0.809 18 L CB -0.705 41.282 42.059 -0.121 0.000 0.933 18 L HN 0.261 nan 8.230 nan 0.000 0.449 19 A N -0.550 122.235 122.820 -0.060 0.000 2.511 19 A HA -0.203 4.117 4.320 0.000 0.000 0.297 19 A C 0.650 178.211 177.584 -0.039 0.000 1.476 19 A CA 0.656 52.672 52.037 -0.036 0.000 0.757 19 A CB -2.350 16.655 19.000 0.009 0.000 1.072 19 A HN 0.306 nan 8.150 nan 0.000 0.413 20 V N 1.686 121.483 119.914 -0.195 0.000 2.599 20 V HA 0.465 4.585 4.120 0.000 0.000 0.300 20 V C 0.762 176.826 176.094 -0.049 0.000 1.034 20 V CA 0.745 62.848 62.300 -0.328 0.000 1.115 20 V CB 0.374 31.819 31.823 -0.629 0.000 0.934 20 V HN 0.956 nan 8.190 nan 0.000 0.485 21 R N 5.092 125.678 120.500 0.143 0.000 2.599 21 R HA 0.602 4.942 4.340 0.000 0.000 0.295 21 R C -2.410 173.981 176.300 0.151 0.000 0.963 21 R CA -1.941 54.230 56.100 0.118 0.000 0.883 21 R CB 1.168 31.537 30.300 0.115 0.000 1.171 21 R HN 0.409 nan 8.270 nan 0.000 0.450 22 P HA -0.322 nan 4.420 nan 0.000 0.227 22 P C 1.201 178.566 177.300 0.110 0.000 0.791 22 P CA 2.476 65.627 63.100 0.085 0.000 1.075 22 P CB -0.254 31.479 31.700 0.054 0.000 0.728 23 G N -1.099 107.748 108.800 0.078 0.000 2.687 23 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 23 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 23 G C 0.797 175.730 174.900 0.055 0.000 1.146 23 G CA 0.501 45.636 45.100 0.060 0.000 0.787 23 G HN 0.588 nan 8.290 nan 0.000 0.532 24 G N -0.888 107.984 108.800 0.119 0.000 2.503 24 G HA2 0.419 4.379 3.960 0.000 0.000 0.257 24 G HA3 0.419 4.379 3.960 0.000 0.000 0.257 24 G C -0.735 174.073 174.900 -0.154 0.000 1.214 24 G CA -0.363 44.737 45.100 -0.000 0.000 0.839 24 G HN 0.131 nan 8.290 nan 0.000 0.559 25 V N 2.081 121.702 119.914 -0.489 0.000 2.370 25 V HA 0.410 4.530 4.120 0.000 0.000 0.283 25 V C -0.961 174.705 176.094 -0.714 0.000 1.023 25 V CA -0.484 61.595 62.300 -0.368 0.000 0.857 25 V CB 0.493 32.203 31.823 -0.188 0.000 0.985 25 V HN 0.615 nan 8.190 nan 0.000 0.443 26 Y N 2.742 123.062 120.300 0.034 0.000 2.485 26 Y HA 0.671 5.221 4.550 0.000 0.000 0.345 26 Y C -0.063 175.869 175.900 0.053 0.000 0.998 26 Y CA -1.085 57.038 58.100 0.038 0.000 1.059 26 Y CB 2.132 40.612 38.460 0.034 0.000 1.234 26 Y HN 0.324 nan 8.280 nan 0.000 0.461 27 V N 2.375 122.401 119.914 0.186 0.000 2.398 27 V HA 0.243 4.363 4.120 0.000 0.000 0.286 27 V C -0.773 175.423 176.094 0.170 0.000 1.026 27 V CA -0.690 61.706 62.300 0.159 0.000 0.868 27 V CB 1.522 33.435 31.823 0.150 0.000 0.982 27 V HN 0.704 nan 8.190 nan 0.000 0.443 28 D N 4.015 124.504 120.400 0.148 0.000 2.472 28 D HA 0.450 5.091 4.640 0.000 0.000 0.234 28 D C 0.740 177.113 176.300 0.121 0.000 1.088 28 D CA -0.303 53.773 54.000 0.126 0.000 0.882 28 D CB 1.831 42.705 40.800 0.124 0.000 1.037 28 D HN 0.567 nan 8.370 nan 0.000 0.520 29 A N 2.840 125.731 122.820 0.119 0.000 2.209 29 A HA 0.033 4.353 4.320 0.000 0.000 0.212 29 A C 1.077 178.729 177.584 0.114 0.000 1.158 29 A CA 0.857 52.962 52.037 0.114 0.000 0.742 29 A CB -0.116 18.862 19.000 -0.036 0.000 0.790 29 A HN 0.511 nan 8.150 nan 0.000 0.472 30 T N -3.317 111.289 114.554 0.087 0.000 3.658 30 T HA 0.396 4.746 4.350 0.000 0.000 0.245 30 T C 0.831 175.582 174.700 0.084 0.000 1.292 30 T CA -0.396 61.747 62.100 0.072 0.000 1.598 30 T CB -0.061 68.855 68.868 0.080 0.000 0.861 30 T HN 0.132 nan 8.240 nan 0.000 0.663 31 L N 1.686 122.955 121.223 0.077 0.000 1.991 31 L HA -0.069 4.271 4.340 0.000 0.000 0.221 31 L C 2.118 179.050 176.870 0.103 0.000 1.079 31 L CA 2.700 57.591 54.840 0.086 0.000 0.778 31 L CB -1.136 40.955 42.059 0.052 0.000 0.893 31 L HN 0.932 nan 8.230 nan 0.000 0.437 32 G N -1.577 107.275 108.800 0.087 0.000 2.596 32 G HA2 -0.402 3.558 3.960 0.000 0.000 0.304 32 G HA3 -0.402 3.558 3.960 0.000 0.000 0.304 32 G C 0.722 175.743 174.900 0.202 0.000 1.189 32 G CA 0.261 45.444 45.100 0.138 0.000 0.986 32 G HN 0.614 nan 8.290 nan 0.000 0.548 33 G N -0.074 108.845 108.800 0.198 0.000 3.042 33 G HA2 0.532 4.492 3.960 0.000 0.000 0.212 33 G HA3 0.532 4.492 3.960 0.000 0.000 0.212 33 G C 1.276 176.244 174.900 0.114 0.000 1.166 33 G CA 1.877 47.099 45.100 0.203 0.000 0.767 33 G HN 2.587 nan 8.290 nan 0.000 0.546 34 A N -1.460 121.423 122.820 0.106 0.000 3.028 34 A HA -0.111 4.209 4.320 0.000 0.000 0.248 34 A C 2.064 179.701 177.584 0.089 0.000 1.316 34 A CA 1.499 53.594 52.037 0.096 0.000 1.003 34 A CB -1.825 17.217 19.000 0.070 0.000 1.148 34 A HN 1.302 nan 8.150 nan 0.000 0.828 35 G N -1.078 107.758 108.800 0.059 0.000 2.433 35 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 35 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 35 G C 0.977 175.929 174.900 0.086 0.000 1.186 35 G CA 1.672 46.763 45.100 -0.016 0.000 0.779 35 G HN 0.873 nan 8.290 nan 0.000 0.543 36 H N 0.507 119.704 119.070 0.210 0.000 2.389 36 H HA 0.220 4.776 4.556 0.000 0.000 0.299 36 H C 2.844 178.266 175.328 0.156 0.000 1.081 36 H CA 1.039 57.233 56.048 0.242 0.000 1.345 36 H CB 0.031 29.881 29.762 0.147 0.000 1.393 36 H HN 0.416 nan 8.280 nan 0.000 0.520 37 A N 1.138 124.100 122.820 0.236 0.000 1.902 37 A HA -0.203 4.117 4.320 0.000 0.000 0.217 37 A C 2.221 179.882 177.584 0.129 0.000 1.181 37 A CA 1.516 53.645 52.037 0.154 0.000 0.623 37 A CB -0.393 18.682 19.000 0.126 0.000 0.818 37 A HN 0.321 nan 8.150 nan 0.000 0.443 38 R N -0.943 119.636 120.500 0.133 0.000 2.103 38 R HA -0.162 4.179 4.340 0.000 0.000 0.242 38 R C 2.376 178.759 176.300 0.138 0.000 1.142 38 R CA 1.349 57.517 56.100 0.113 0.000 0.960 38 R CB -0.742 29.612 30.300 0.089 0.000 0.858 38 R HN 0.556 nan 8.270 nan 0.000 0.439 39 G N 0.939 109.876 108.800 0.227 0.000 2.440 39 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 39 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 39 G C 1.434 176.341 174.900 0.012 0.000 1.154 39 G CA 0.725 45.933 45.100 0.180 0.000 0.767 39 G HN 0.194 nan 8.290 nan 0.000 0.552 40 I N 0.287 120.853 120.570 -0.006 0.000 2.202 40 I HA -0.108 4.062 4.170 0.000 0.000 0.242 40 I C 2.725 178.824 176.117 -0.029 0.000 1.091 40 I CA 0.601 61.849 61.300 -0.086 0.000 1.368 40 I CB -0.268 37.686 38.000 -0.076 0.000 1.058 40 I HN 0.125 nan 8.210 nan 0.000 0.410 41 L N 0.411 121.654 121.223 0.034 0.000 2.012 41 L HA -0.235 4.105 4.340 0.000 0.000 0.210 41 L C 2.595 179.487 176.870 0.038 0.000 1.073 41 L CA 1.560 56.430 54.840 0.050 0.000 0.748 41 L CB -0.760 41.336 42.059 0.063 0.000 0.891 41 L HN 0.277 nan 8.230 nan 0.000 0.431 42 E N 0.297 120.521 120.200 0.040 0.000 2.097 42 E HA -0.234 4.117 4.350 0.000 0.000 0.196 42 E C 1.901 178.512 176.600 0.018 0.000 1.000 42 E CA 1.120 57.542 56.400 0.037 0.000 0.804 42 E CB -0.158 29.575 29.700 0.055 0.000 0.740 42 E HN 0.494 nan 8.360 nan 0.000 0.454 43 R N -0.166 120.330 120.500 -0.006 0.000 2.340 43 R HA 0.045 4.385 4.340 0.000 0.000 0.215 43 R C 1.035 177.332 176.300 -0.005 0.000 1.017 43 R CA 0.498 56.584 56.100 -0.024 0.000 1.111 43 R CB 0.137 30.391 30.300 -0.077 0.000 1.049 43 R HN 0.272 nan 8.270 nan 0.000 0.490 44 G N 0.303 109.115 108.800 0.019 0.000 2.159 44 G HA2 -0.253 3.707 3.960 0.000 0.000 0.256 44 G HA3 -0.253 3.707 3.960 0.000 0.000 0.256 44 G C 0.371 175.318 174.900 0.078 0.000 0.977 44 G CA -0.051 45.075 45.100 0.043 0.000 0.652 44 G HN 0.563 nan 8.290 nan 0.000 0.531 45 G N -0.719 108.130 108.800 0.082 0.000 2.451 45 G HA2 0.622 4.583 3.960 0.000 0.000 0.303 45 G HA3 0.622 4.583 3.960 0.000 0.000 0.303 45 G C 0.017 175.034 174.900 0.195 0.000 1.166 45 G CA -0.738 44.486 45.100 0.207 0.000 0.884 45 G HN 0.440 nan 8.290 nan 0.000 0.514 46 R N -0.534 120.104 120.500 0.230 0.000 2.428 46 R HA 0.532 4.872 4.340 0.000 0.000 0.294 46 R C -0.828 175.583 176.300 0.186 0.000 1.000 46 R CA -0.512 55.678 56.100 0.149 0.000 0.960 46 R CB 1.983 32.337 30.300 0.090 0.000 1.076 46 R HN 0.279 nan 8.270 nan 0.000 0.475 47 V N 4.610 124.607 119.914 0.137 0.000 2.540 47 V HA 0.418 4.538 4.120 0.000 0.000 0.302 47 V C -0.214 175.940 176.094 0.100 0.000 1.035 47 V CA -0.701 61.684 62.300 0.141 0.000 0.873 47 V CB 1.994 33.896 31.823 0.131 0.000 0.992 47 V HN 0.634 nan 8.190 nan 0.000 0.428 48 I N 3.853 124.483 120.570 0.101 0.000 2.359 48 I HA 0.557 4.728 4.170 0.000 0.000 0.284 48 I C 0.727 176.901 176.117 0.094 0.000 1.018 48 I CA -0.054 61.295 61.300 0.081 0.000 1.173 48 I CB 1.462 39.508 38.000 0.076 0.000 1.326 48 I HN 0.749 nan 8.210 nan 0.000 0.462 49 G N 7.449 116.295 108.800 0.077 0.000 2.372 49 G HA2 0.707 4.667 3.960 0.000 0.000 0.323 49 G HA3 0.707 4.667 3.960 0.000 0.000 0.323 49 G C -0.738 174.198 174.900 0.061 0.000 1.152 49 G CA -0.456 44.690 45.100 0.078 0.000 0.906 49 G HN 0.400 nan 8.290 nan 0.000 0.460 50 L N 1.980 123.250 121.223 0.077 0.000 2.334 50 L HA 0.660 5.000 4.340 0.000 0.000 0.273 50 L C -0.677 176.212 176.870 0.032 0.000 1.013 50 L CA -0.927 53.952 54.840 0.065 0.000 0.816 50 L CB 2.283 44.418 42.059 0.128 0.000 1.278 50 L HN 0.369 nan 8.230 nan 0.000 0.431 51 D N 0.603 121.001 120.400 -0.003 0.000 2.886 51 D HA 0.070 4.710 4.640 0.000 0.000 0.216 51 D C -0.297 175.977 176.300 -0.043 0.000 1.256 51 D CA -0.295 53.687 54.000 -0.030 0.000 0.844 51 D CB 2.241 43.019 40.800 -0.038 0.000 1.669 51 D HN 0.723 nan 8.370 nan 0.000 0.513 52 Q N 1.175 120.946 119.800 -0.048 0.000 2.424 52 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 52 Q C -0.093 175.900 176.000 -0.011 0.000 0.933 52 Q CA 0.212 55.997 55.803 -0.030 0.000 0.929 52 Q CB 0.459 29.168 28.738 -0.048 0.000 1.037 52 Q HN 0.107 nan 8.270 nan 0.000 0.511 53 D N 2.533 122.921 120.400 -0.021 0.000 2.316 53 D HA 0.106 4.746 4.640 0.000 0.000 0.245 53 D C -1.488 174.738 176.300 -0.125 0.000 1.171 53 D CA -2.545 51.426 54.000 -0.049 0.000 0.856 53 D CB 1.637 42.353 40.800 -0.139 0.000 1.090 53 D HN -0.042 nan 8.370 nan 0.000 0.476 54 P HA -0.186 nan 4.420 nan 0.000 0.218 54 P C 1.074 178.257 177.300 -0.195 0.000 1.148 54 P CA 0.797 63.825 63.100 -0.120 0.000 0.822 54 P CB 0.651 32.305 31.700 -0.077 0.000 0.784 55 E N 0.302 120.347 120.200 -0.257 0.000 2.007 55 E HA -0.152 4.198 4.350 0.000 0.000 0.194 55 E C 2.259 178.455 176.600 -0.673 0.000 0.999 55 E CA 1.572 57.722 56.400 -0.416 0.000 0.811 55 E CB -0.956 28.485 29.700 -0.432 0.000 0.762 55 E HN 0.111 nan 8.360 nan 0.000 0.450 56 A N 0.909 123.247 122.820 -0.804 0.000 1.892 56 A HA -0.201 4.119 4.320 0.000 0.000 0.218 56 A C 2.655 180.009 177.584 -0.384 0.000 1.188 56 A CA 2.023 53.609 52.037 -0.752 0.000 0.631 56 A CB -0.953 17.826 19.000 -0.368 0.000 0.822 56 A HN 0.175 nan 8.150 nan 0.000 0.447 57 V N -0.248 119.507 119.914 -0.265 0.000 2.252 57 V HA -0.313 3.807 4.120 0.000 0.000 0.249 57 V C 3.083 179.071 176.094 -0.178 0.000 1.056 57 V CA 2.244 64.440 62.300 -0.174 0.000 1.022 57 V CB -1.318 30.424 31.823 -0.134 0.000 0.641 57 V HN 0.668 nan 8.190 nan 0.000 0.445 58 A N -0.090 122.609 122.820 -0.201 0.000 1.883 58 A HA -0.243 4.078 4.320 0.000 0.000 0.217 58 A C 2.350 179.831 177.584 -0.171 0.000 1.186 58 A CA 1.990 53.926 52.037 -0.167 0.000 0.624 58 A CB -0.521 18.385 19.000 -0.156 0.000 0.822 58 A HN 0.544 nan 8.150 nan 0.000 0.444 59 R N -0.632 119.736 120.500 -0.220 0.000 2.115 59 R HA -0.015 4.325 4.340 0.000 0.000 0.230 59 R C 2.407 178.637 176.300 -0.117 0.000 1.111 59 R CA 1.079 57.086 56.100 -0.156 0.000 0.976 59 R CB -0.440 29.761 30.300 -0.165 0.000 0.870 59 R HN 0.513 nan 8.270 nan 0.000 0.445 60 A N 1.534 124.278 122.820 -0.126 0.000 1.930 60 A HA -0.135 4.186 4.320 0.000 0.000 0.217 60 A C 1.925 179.434 177.584 -0.125 0.000 1.175 60 A CA 1.137 53.123 52.037 -0.084 0.000 0.627 60 A CB -0.169 18.796 19.000 -0.059 0.000 0.815 60 A HN 0.160 nan 8.150 nan 0.000 0.443 61 K N -0.756 119.548 120.400 -0.159 0.000 2.148 61 K HA -0.072 4.248 4.320 0.000 0.000 0.204 61 K C 2.000 178.345 176.600 -0.425 0.000 1.050 61 K CA 0.897 57.049 56.287 -0.224 0.000 0.942 61 K CB -0.327 32.073 32.500 -0.166 0.000 0.724 61 K HN 0.473 nan 8.250 nan 0.000 0.446 62 G N 1.025 109.642 108.800 -0.306 0.000 2.443 62 G HA2 -0.190 3.771 3.960 0.000 0.000 0.219 62 G HA3 -0.190 3.771 3.960 0.000 0.000 0.219 62 G C 1.335 176.060 174.900 -0.292 0.000 1.131 62 G CA 0.350 45.264 45.100 -0.309 0.000 0.775 62 G HN 0.132 nan 8.290 nan 0.000 0.547 63 L N -0.663 120.442 121.223 -0.198 0.000 2.362 63 L HA 0.060 4.400 4.340 0.000 0.000 0.219 63 L C 0.832 177.705 176.870 0.005 0.000 1.134 63 L CA 0.238 55.044 54.840 -0.056 0.000 0.807 63 L CB -0.719 41.325 42.059 -0.026 0.000 0.927 63 L HN 0.338 nan 8.230 nan 0.000 0.447 64 H N -0.395 118.680 119.070 0.008 0.000 2.445 64 H HA -0.156 4.400 4.556 -0.000 0.000 0.322 64 H C -0.134 175.203 175.328 0.015 0.000 1.053 64 H CA -0.048 56.006 56.048 0.009 0.000 1.109 64 H CB -1.882 27.884 29.762 0.007 0.000 1.546 64 H HN 0.257 nan 8.280 nan 0.000 0.397 65 L N 1.288 122.554 121.223 0.072 0.000 2.360 65 L HA 0.245 4.585 4.340 0.000 0.000 0.276 65 L C -1.509 175.402 176.870 0.067 0.000 1.121 65 L CA -1.980 52.898 54.840 0.064 0.000 0.845 65 L CB 0.375 42.462 42.059 0.046 0.000 1.143 65 L HN 0.044 nan 8.230 nan 0.000 0.452 66 P HA 0.043 nan 4.420 nan 0.000 0.266 66 P C 0.834 178.168 177.300 0.057 0.000 1.195 66 P CA 0.502 63.637 63.100 0.058 0.000 0.768 66 P CB 0.737 32.467 31.700 0.049 0.000 0.838 67 G N 1.104 109.938 108.800 0.055 0.000 2.184 67 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 67 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 67 G C -0.237 174.701 174.900 0.063 0.000 0.975 67 G CA 0.033 45.169 45.100 0.060 0.000 0.642 67 G HN 0.586 nan 8.290 nan 0.000 0.536 68 L N 2.105 123.361 121.223 0.056 0.000 2.280 68 L HA 0.751 5.091 4.340 0.000 0.000 0.287 68 L C 0.036 176.928 176.870 0.037 0.000 1.023 68 L CA -0.343 54.528 54.840 0.051 0.000 0.819 68 L CB 1.620 43.706 42.059 0.044 0.000 1.212 68 L HN 0.034 nan 8.230 nan 0.000 0.420 69 T N 4.901 119.478 114.554 0.039 0.000 2.756 69 T HA 0.490 4.840 4.350 0.000 0.000 0.290 69 T C -0.319 174.392 174.700 0.019 0.000 0.985 69 T CA -0.320 61.796 62.100 0.026 0.000 0.955 69 T CB 1.026 69.912 68.868 0.030 0.000 0.930 69 T HN 0.331 nan 8.240 nan 0.000 0.451 70 V N 4.626 124.539 119.914 -0.002 0.000 2.439 70 V HA 0.487 4.608 4.120 0.000 0.000 0.282 70 V C -0.023 176.054 176.094 -0.028 0.000 1.039 70 V CA -0.584 61.706 62.300 -0.015 0.000 0.913 70 V CB 1.586 33.385 31.823 -0.039 0.000 0.983 70 V HN 0.640 nan 8.190 nan 0.000 0.460 71 V N 4.609 124.505 119.914 -0.029 0.000 2.531 71 V HA 0.371 4.491 4.120 0.000 0.000 0.301 71 V C -0.182 175.862 176.094 -0.083 0.000 1.034 71 V CA -0.681 61.579 62.300 -0.066 0.000 0.865 71 V CB 1.731 33.516 31.823 -0.063 0.000 0.995 71 V HN 0.957 nan 8.190 nan 0.000 0.424 72 Q N 3.077 122.810 119.800 -0.112 0.000 2.337 72 Q HA 0.615 4.955 4.340 0.000 0.000 0.255 72 Q C 0.052 175.977 176.000 -0.124 0.000 0.997 72 Q CA 0.334 56.078 55.803 -0.098 0.000 0.925 72 Q CB 0.900 29.585 28.738 -0.089 0.000 1.212 72 Q HN 1.051 nan 8.270 nan 0.000 0.436 73 G N 2.754 111.522 108.800 -0.054 0.000 2.342 73 G HA2 0.074 4.034 3.960 0.000 0.000 0.297 73 G HA3 0.074 4.034 3.960 0.000 0.000 0.297 73 G C -1.857 173.118 174.900 0.125 0.000 1.313 73 G CA -0.867 44.259 45.100 0.042 0.000 0.830 73 G HN 0.552 nan 8.290 nan 0.000 0.506 74 N N 0.105 118.960 118.700 0.258 0.000 2.430 74 N HA 0.326 5.066 4.740 0.000 0.000 0.292 74 N C 1.328 176.922 175.510 0.140 0.000 1.051 74 N CA -0.803 52.291 53.050 0.073 0.000 0.917 74 N CB 1.165 39.682 38.487 0.051 0.000 1.164 74 N HN 0.439 nan 8.380 nan 0.000 0.484 75 F N 3.834 123.776 119.950 -0.013 0.000 2.583 75 F HA 0.033 4.560 4.527 0.000 0.000 0.297 75 F C 1.828 177.640 175.800 0.019 0.000 1.131 75 F CA 0.395 58.381 58.000 -0.023 0.000 1.467 75 F CB -0.792 38.012 39.000 -0.325 0.000 1.097 75 F HN 0.558 nan 8.300 nan 0.000 0.586 76 R N 0.090 120.754 120.500 0.273 0.000 2.316 76 R HA -0.061 4.279 4.340 0.000 0.000 0.202 76 R C 0.160 176.280 176.300 -0.300 0.000 1.029 76 R CA 1.139 57.231 56.100 -0.014 0.000 1.018 76 R CB -1.052 29.136 30.300 -0.187 0.000 0.888 76 R HN 0.377 nan 8.270 nan 0.000 0.471 77 H N 0.598 119.686 119.070 0.030 0.000 2.469 77 H HA 0.162 4.718 4.556 0.000 0.000 0.286 77 H C 1.450 176.624 175.328 -0.256 0.000 1.106 77 H CA -0.512 55.399 56.048 -0.228 0.000 1.055 77 H CB 0.542 29.972 29.762 -0.553 0.000 1.618 77 H HN 0.114 nan 8.280 nan 0.000 0.559 78 L N 0.690 121.960 121.223 0.077 0.000 1.971 78 L HA -0.264 4.076 4.340 0.000 0.000 0.215 78 L C 2.450 179.364 176.870 0.074 0.000 1.072 78 L CA 1.926 56.853 54.840 0.145 0.000 0.758 78 L CB -0.136 42.047 42.059 0.206 0.000 0.889 78 L HN 0.234 nan 8.230 nan 0.000 0.433 79 K N -0.594 119.821 120.400 0.025 0.000 2.057 79 K HA -0.244 4.076 4.320 0.000 0.000 0.207 79 K C 2.342 178.954 176.600 0.019 0.000 1.049 79 K CA 1.277 57.573 56.287 0.015 0.000 0.931 79 K CB -0.137 32.361 32.500 -0.004 0.000 0.714 79 K HN 0.205 nan 8.250 nan 0.000 0.440 80 R N -0.185 120.307 120.500 -0.014 0.000 2.070 80 R HA -0.143 4.197 4.340 0.000 0.000 0.233 80 R C 2.188 178.525 176.300 0.062 0.000 1.137 80 R CA 1.711 57.801 56.100 -0.017 0.000 0.945 80 R CB -0.345 29.903 30.300 -0.087 0.000 0.845 80 R HN 0.407 nan 8.270 nan 0.000 0.430 81 H N 0.757 119.880 119.070 0.088 0.000 2.387 81 H HA -0.084 4.472 4.556 0.000 0.000 0.299 81 H C 2.182 177.543 175.328 0.055 0.000 1.090 81 H CA 1.228 57.319 56.048 0.071 0.000 1.332 81 H CB -0.391 29.428 29.762 0.095 0.000 1.386 81 H HN 0.192 nan 8.280 nan 0.000 0.516 82 L N -0.083 121.242 121.223 0.169 0.000 2.017 82 L HA -0.138 4.202 4.340 0.000 0.000 0.208 82 L C 2.779 179.691 176.870 0.071 0.000 1.073 82 L CA 1.042 55.943 54.840 0.102 0.000 0.745 82 L CB -0.587 41.516 42.059 0.073 0.000 0.894 82 L HN 0.229 nan 8.230 nan 0.000 0.432 83 A N 0.071 122.929 122.820 0.062 0.000 1.978 83 A HA -0.168 4.152 4.320 0.000 0.000 0.220 83 A C 2.461 180.073 177.584 0.047 0.000 1.170 83 A CA 1.681 53.743 52.037 0.043 0.000 0.636 83 A CB -0.618 18.401 19.000 0.033 0.000 0.810 83 A HN 0.420 nan 8.150 nan 0.000 0.448 84 A N -0.768 122.093 122.820 0.069 0.000 2.121 84 A HA 0.154 4.474 4.320 0.000 0.000 0.218 84 A C 1.807 179.418 177.584 0.044 0.000 1.154 84 A CA 1.082 53.156 52.037 0.061 0.000 0.679 84 A CB -0.374 18.678 19.000 0.087 0.000 0.795 84 A HN 0.466 nan 8.150 nan 0.000 0.458 85 L N -1.457 119.795 121.223 0.048 0.000 2.607 85 L HA 0.243 4.583 4.340 0.000 0.000 0.228 85 L C 1.466 178.351 176.870 0.026 0.000 1.123 85 L CA 0.470 55.331 54.840 0.035 0.000 0.890 85 L CB -0.044 42.039 42.059 0.040 0.000 1.103 85 L HN 0.534 nan 8.230 nan 0.000 0.468 86 G N 0.765 109.580 108.800 0.026 0.000 2.137 86 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 86 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 86 G C -0.071 174.837 174.900 0.013 0.000 1.002 86 G CA 0.017 45.128 45.100 0.017 0.000 0.702 86 G HN 0.122 nan 8.290 nan 0.000 0.515 87 V N 0.690 120.615 119.914 0.018 0.000 2.448 87 V HA 0.541 4.661 4.120 0.000 0.000 0.295 87 V C 0.974 177.073 176.094 0.008 0.000 1.025 87 V CA 0.183 62.489 62.300 0.010 0.000 0.859 87 V CB 1.588 33.418 31.823 0.012 0.000 0.988 87 V HN 0.576 nan 8.190 nan 0.000 0.431 88 E N 3.329 123.528 120.200 -0.002 0.000 2.434 88 E HA 0.288 4.638 4.350 0.000 0.000 0.207 88 E C 0.410 177.001 176.600 -0.014 0.000 0.929 88 E CA -0.415 55.982 56.400 -0.004 0.000 1.001 88 E CB 0.913 30.610 29.700 -0.005 0.000 1.016 88 E HN 0.435 nan 8.360 nan 0.000 0.502 89 R N 0.770 121.256 120.500 -0.023 0.000 2.725 89 R HA 0.498 4.838 4.340 0.000 0.000 0.277 89 R C -1.151 175.116 176.300 -0.056 0.000 0.987 89 R CA -0.707 55.372 56.100 -0.036 0.000 0.901 89 R CB 2.422 32.700 30.300 -0.036 0.000 1.207 89 R HN 0.125 nan 8.270 nan 0.000 0.463 90 V N -1.438 118.432 119.914 -0.072 0.000 3.040 90 V HA 0.562 4.682 4.120 0.000 0.000 0.312 90 V C -0.187 175.812 176.094 -0.159 0.000 1.115 90 V CA -0.658 61.568 62.300 -0.124 0.000 0.998 90 V CB 2.697 34.465 31.823 -0.092 0.000 1.042 90 V HN 0.718 nan 8.190 nan 0.000 0.433 91 D N 1.699 121.912 120.400 -0.313 0.000 2.323 91 D HA 0.305 4.945 4.640 0.000 0.000 0.209 91 D C 0.761 176.994 176.300 -0.112 0.000 0.973 91 D CA 1.713 55.537 54.000 -0.294 0.000 0.874 91 D CB 1.005 41.494 40.800 -0.518 0.000 0.930 91 D HN 1.063 nan 8.370 nan 0.000 0.521 92 G N 0.193 108.950 108.800 -0.073 0.000 2.616 92 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 92 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 92 G C -1.670 173.348 174.900 0.195 0.000 1.489 92 G CA -0.703 44.528 45.100 0.218 0.000 0.836 92 G HN 0.002 nan 8.290 nan 0.000 0.527 93 I N 0.846 121.504 120.570 0.146 0.000 2.569 93 I HA 0.509 4.679 4.170 0.000 0.000 0.290 93 I C -1.038 175.159 176.117 0.134 0.000 1.088 93 I CA -0.906 60.479 61.300 0.141 0.000 1.047 93 I CB 2.274 40.328 38.000 0.089 0.000 1.237 93 I HN 0.466 nan 8.210 nan 0.000 0.421 94 L N 6.350 127.654 121.223 0.136 0.000 2.362 94 L HA 0.962 5.302 4.340 0.000 0.000 0.271 94 L C -0.977 175.933 176.870 0.068 0.000 1.002 94 L CA -0.219 54.661 54.840 0.067 0.000 0.818 94 L CB 1.881 43.936 42.059 -0.007 0.000 1.298 94 L HN 0.686 nan 8.230 nan 0.000 0.420 95 A N 2.943 125.778 122.820 0.024 0.000 2.414 95 A HA 0.540 4.860 4.320 0.000 0.000 0.286 95 A C -1.674 175.911 177.584 0.001 0.000 1.073 95 A CA -0.486 51.539 52.037 -0.020 0.000 0.727 95 A CB 0.833 19.748 19.000 -0.141 0.000 1.215 95 A HN 0.645 nan 8.150 nan 0.000 0.430 96 D N 3.549 123.967 120.400 0.030 0.000 2.473 96 D HA 0.433 5.073 4.640 0.000 0.000 0.226 96 D C -0.121 176.282 176.300 0.172 0.000 1.089 96 D CA -0.089 53.987 54.000 0.128 0.000 0.883 96 D CB 0.238 41.108 40.800 0.116 0.000 1.029 96 D HN 0.480 nan 8.370 nan 0.000 0.517 97 L N 3.144 124.509 121.223 0.238 0.000 2.461 97 L HA 0.535 4.875 4.340 0.000 0.000 0.272 97 L C 1.510 178.395 176.870 0.025 0.000 1.197 97 L CA 0.398 55.344 54.840 0.177 0.000 0.836 97 L CB 0.467 42.642 42.059 0.195 0.000 1.105 97 L HN 0.664 nan 8.230 nan 0.000 0.477 98 G N 1.559 110.339 108.800 -0.032 0.000 2.280 98 G HA2 0.083 4.043 3.960 0.000 0.000 0.277 98 G HA3 0.083 4.043 3.960 0.000 0.000 0.277 98 G C -1.056 173.745 174.900 -0.165 0.000 1.288 98 G CA -0.407 44.607 45.100 -0.144 0.000 1.075 98 G HN 0.796 nan 8.290 nan 0.000 0.480 99 V N -1.377 118.398 119.914 -0.232 0.000 2.769 99 V HA 0.936 5.056 4.120 0.000 0.000 0.312 99 V C 0.772 176.816 176.094 -0.083 0.000 1.058 99 V CA 0.491 62.659 62.300 -0.220 0.000 0.952 99 V CB 1.125 32.605 31.823 -0.571 0.000 1.019 99 V HN 2.232 nan 8.190 nan 0.000 0.445 100 S N 1.878 117.651 115.700 0.121 0.000 2.623 100 S HA 0.352 4.822 4.470 0.000 0.000 0.278 100 S C 1.487 176.003 174.600 -0.141 0.000 1.148 100 S CA 0.204 58.384 58.200 -0.033 0.000 1.028 100 S CB 0.940 64.165 63.200 0.042 0.000 1.145 100 S HN 1.709 nan 8.310 nan 0.000 0.523 101 S N 0.196 115.718 115.700 -0.297 0.000 2.371 101 S HA -0.024 4.446 4.470 0.000 0.000 0.224 101 S C 1.569 175.964 174.600 -0.343 0.000 1.029 101 S CA 0.654 58.632 58.200 -0.370 0.000 0.978 101 S CB -1.313 61.574 63.200 -0.522 0.000 0.833 101 S HN 0.640 nan 8.310 nan 0.000 0.466 102 F N 1.710 121.557 119.950 -0.172 0.000 2.373 102 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 102 F C 2.377 178.058 175.800 -0.198 0.000 1.080 102 F CA 1.428 59.310 58.000 -0.197 0.000 1.417 102 F CB -0.655 38.184 39.000 -0.269 0.000 1.070 102 F HN 0.357 nan 8.300 nan 0.000 0.546 103 H N -1.039 118.019 119.070 -0.020 0.000 2.418 103 H HA 0.115 4.671 4.556 0.000 0.000 0.300 103 H C 2.099 177.363 175.328 -0.107 0.000 1.041 103 H CA 0.697 56.652 56.048 -0.155 0.000 1.364 103 H CB 0.099 29.515 29.762 -0.575 0.000 1.439 103 H HN 0.130 nan 8.280 nan 0.000 0.540 104 L N 0.315 121.523 121.223 -0.025 0.000 2.102 104 L HA -0.089 4.251 4.340 0.000 0.000 0.202 104 L C 1.342 178.205 176.870 -0.011 0.000 1.076 104 L CA 0.694 55.517 54.840 -0.027 0.000 0.761 104 L CB -0.082 41.919 42.059 -0.097 0.000 0.921 104 L HN 0.249 nan 8.230 nan 0.000 0.444 105 D N -0.248 120.123 120.400 -0.048 0.000 2.384 105 D HA -0.109 4.531 4.640 0.000 0.000 0.222 105 D C 0.332 176.635 176.300 0.004 0.000 0.976 105 D CA 0.944 54.919 54.000 -0.042 0.000 0.915 105 D CB -0.199 40.547 40.800 -0.089 0.000 0.896 105 D HN 0.189 nan 8.370 nan 0.000 0.523 106 D N -0.129 120.299 120.400 0.047 0.000 2.462 106 D HA 0.113 4.753 4.640 0.000 0.000 0.245 106 D C -1.797 174.563 176.300 0.099 0.000 1.122 106 D CA -2.236 51.807 54.000 0.072 0.000 0.864 106 D CB 1.985 42.841 40.800 0.093 0.000 1.098 106 D HN -0.145 nan 8.370 nan 0.000 0.541 107 P HA -0.084 nan 4.420 nan 0.000 0.225 107 P C 1.102 178.447 177.300 0.075 0.000 1.148 107 P CA 0.413 63.556 63.100 0.072 0.000 0.779 107 P CB 0.444 32.168 31.700 0.040 0.000 0.780 108 S N 0.024 115.766 115.700 0.070 0.000 2.419 108 S HA -0.090 4.380 4.470 0.000 0.000 0.233 108 S C 1.938 176.578 174.600 0.066 0.000 1.016 108 S CA 0.853 59.087 58.200 0.057 0.000 0.974 108 S CB -0.451 62.781 63.200 0.052 0.000 0.786 108 S HN 0.190 nan 8.310 nan 0.000 0.492 109 R N 0.531 121.106 120.500 0.125 0.000 2.148 109 R HA 0.025 4.365 4.340 0.000 0.000 0.227 109 R C 1.651 177.955 176.300 0.006 0.000 1.103 109 R CA 0.782 56.983 56.100 0.169 0.000 0.983 109 R CB -1.027 29.543 30.300 0.451 0.000 0.874 109 R HN 0.495 nan 8.270 nan 0.000 0.451 110 G N 0.748 109.579 108.800 0.050 0.000 2.246 110 G HA2 -0.266 3.694 3.960 0.000 0.000 0.273 110 G HA3 -0.266 3.694 3.960 0.000 0.000 0.273 110 G C 0.341 175.202 174.900 -0.065 0.000 1.055 110 G CA 0.211 45.302 45.100 -0.014 0.000 0.851 110 G HN 0.332 nan 8.290 nan 0.000 0.500 111 F N 1.127 121.130 119.950 0.089 0.000 2.698 111 F HA 0.265 4.792 4.527 -0.000 0.000 0.295 111 F C 1.791 177.702 175.800 0.185 0.000 1.124 111 F CA 0.900 58.965 58.000 0.108 0.000 1.426 111 F CB 0.514 39.538 39.000 0.041 0.000 1.120 111 F HN 0.390 nan 8.300 nan 0.000 0.583 112 S N -0.863 114.996 115.700 0.264 0.000 2.472 112 S HA 0.245 4.715 4.470 0.000 0.000 0.303 112 S C 0.142 174.718 174.600 -0.040 0.000 1.099 112 S CA -0.663 57.534 58.200 -0.004 0.000 1.077 112 S CB 0.800 63.916 63.200 -0.139 0.000 1.031 112 S HN 0.339 nan 8.310 nan 0.000 0.487 113 Y N 0.867 120.958 120.300 -0.349 0.000 2.546 113 Y HA 0.284 4.834 4.550 0.000 0.000 0.287 113 Y C 1.738 177.477 175.900 -0.269 0.000 1.158 113 Y CA 0.030 57.816 58.100 -0.525 0.000 1.307 113 Y CB -0.684 37.006 38.460 -1.284 0.000 1.036 113 Y HN 0.558 nan 8.280 nan 0.000 0.532 114 Q N 1.269 120.864 119.800 -0.343 0.000 2.259 114 Q HA 0.125 4.465 4.340 0.000 0.000 0.201 114 Q C -0.002 175.940 176.000 -0.096 0.000 0.938 114 Q CA 0.752 56.434 55.803 -0.201 0.000 0.872 114 Q CB 0.277 28.839 28.738 -0.294 0.000 0.971 114 Q HN 0.351 nan 8.270 nan 0.000 0.494 115 K N 1.680 122.028 120.400 -0.086 0.000 2.262 115 K HA 0.171 4.491 4.320 0.000 0.000 0.282 115 K C -0.649 175.960 176.600 0.014 0.000 1.066 115 K CA -0.262 56.008 56.287 -0.028 0.000 0.901 115 K CB 1.178 33.663 32.500 -0.024 0.000 1.089 115 K HN 0.057 nan 8.250 nan 0.000 0.476 116 E N 1.988 122.200 120.200 0.019 0.000 2.415 116 E HA 0.159 4.509 4.350 0.000 0.000 0.263 116 E C -0.221 176.401 176.600 0.036 0.000 0.995 116 E CA -0.004 56.417 56.400 0.035 0.000 0.915 116 E CB 0.536 30.252 29.700 0.026 0.000 0.951 116 E HN 0.787 nan 8.360 nan 0.000 0.449 117 G N 4.005 112.831 108.800 0.045 0.000 2.523 117 G HA2 0.312 4.272 3.960 0.000 0.000 0.291 117 G HA3 0.312 4.272 3.960 0.000 0.000 0.291 117 G C -3.055 171.859 174.900 0.024 0.000 1.450 117 G CA -1.116 44.005 45.100 0.035 0.000 0.790 117 G HN 0.358 nan 8.290 nan 0.000 0.496 118 P HA 0.285 nan 4.420 nan 0.000 0.269 118 P C -0.071 177.203 177.300 -0.044 0.000 1.215 118 P CA -0.314 62.777 63.100 -0.015 0.000 0.780 118 P CB 0.668 32.357 31.700 -0.018 0.000 0.898 119 L N 2.710 123.891 121.223 -0.069 0.000 2.363 119 L HA 0.103 4.443 4.340 0.000 0.000 0.286 119 L C 1.160 177.937 176.870 -0.155 0.000 1.106 119 L CA 0.561 55.322 54.840 -0.133 0.000 0.859 119 L CB -0.126 41.843 42.059 -0.149 0.000 1.223 119 L HN 0.496 nan 8.230 nan 0.000 0.446 120 D N 3.052 123.326 120.400 -0.210 0.000 3.061 120 D HA 0.116 4.756 4.640 0.000 0.000 0.243 120 D C 1.373 177.451 176.300 -0.369 0.000 1.572 120 D CA 0.309 54.176 54.000 -0.223 0.000 1.269 120 D CB 0.530 41.229 40.800 -0.168 0.000 1.023 120 D HN 0.508 nan 8.370 nan 0.000 0.280 121 M N -0.528 118.647 119.600 -0.709 0.000 2.939 121 M HA -0.229 4.252 4.480 0.000 0.000 0.194 121 M C -0.588 175.300 176.300 -0.686 0.000 0.617 121 M CA 0.505 55.060 55.300 -1.241 0.000 0.734 121 M CB -1.328 30.865 32.600 -0.678 0.000 2.637 121 M HN 0.027 nan 8.290 nan 0.000 0.316 122 R N 0.846 121.173 120.500 -0.288 0.000 2.316 122 R HA 0.340 4.680 4.340 0.000 0.000 0.314 122 R C 1.331 177.762 176.300 0.219 0.000 1.069 122 R CA -0.076 56.016 56.100 -0.013 0.000 0.959 122 R CB 0.479 30.775 30.300 -0.006 0.000 0.987 122 R HN 0.344 nan 8.270 nan 0.000 0.446 123 M N 0.928 120.655 119.600 0.213 0.000 2.319 123 M HA 0.009 4.489 4.480 0.000 0.000 0.265 123 M C 1.165 177.628 176.300 0.271 0.000 1.068 123 M CA 1.338 56.745 55.300 0.179 0.000 1.118 123 M CB 0.083 32.654 32.600 -0.048 0.000 1.395 123 M HN 0.844 nan 8.290 nan 0.000 0.435 124 G N -0.426 108.454 108.800 0.134 0.000 3.291 124 G HA2 0.564 4.524 3.960 0.000 0.000 0.173 124 G HA3 0.564 4.524 3.960 0.000 0.000 0.173 124 G C -0.206 174.731 174.900 0.061 0.000 1.099 124 G CA -0.585 44.567 45.100 0.087 0.000 0.794 124 G HN 0.218 nan 8.290 nan 0.000 0.651 125 L N 0.510 121.752 121.223 0.032 0.000 3.255 125 L HA 0.381 4.721 4.340 0.000 0.000 0.293 125 L C -0.420 176.456 176.870 0.010 0.000 1.302 125 L CA -0.077 54.774 54.840 0.019 0.000 0.977 125 L CB 1.201 43.267 42.059 0.012 0.000 1.390 125 L HN 0.331 nan 8.230 nan 0.000 0.588 126 E N 1.348 121.554 120.200 0.010 0.000 2.092 126 E HA 0.606 4.957 4.350 0.000 0.000 0.271 126 E C 0.316 176.911 176.600 -0.009 0.000 0.919 126 E CA 0.308 56.710 56.400 0.004 0.000 0.760 126 E CB 1.149 30.856 29.700 0.012 0.000 1.106 126 E HN 0.323 nan 8.360 nan 0.000 0.408 127 G N 4.083 112.876 108.800 -0.011 0.000 2.710 127 G HA2 -0.169 3.791 3.960 0.000 0.000 0.668 127 G HA3 -0.169 3.791 3.960 0.000 0.000 0.668 127 G C -2.332 172.557 174.900 -0.017 0.000 1.320 127 G CA -0.698 44.391 45.100 -0.019 0.000 0.860 127 G HN 0.573 nan 8.290 nan 0.000 0.538 128 P HA 0.404 nan 4.420 nan 0.000 0.270 128 P C 0.834 178.122 177.300 -0.019 0.000 1.223 128 P CA 0.458 63.552 63.100 -0.010 0.000 0.785 128 P CB 0.426 32.130 31.700 0.007 0.000 0.923 129 T N -2.185 112.350 114.554 -0.032 0.000 2.816 129 T HA 0.421 4.771 4.350 0.000 0.000 0.282 129 T C 1.304 175.963 174.700 -0.068 0.000 0.993 129 T CA -0.135 61.929 62.100 -0.061 0.000 0.994 129 T CB 0.646 69.473 68.868 -0.069 0.000 1.025 129 T HN 0.309 nan 8.240 nan 0.000 0.529 130 A N 0.596 123.344 122.820 -0.120 0.000 2.019 130 A HA -0.052 4.268 4.320 0.000 0.000 0.219 130 A C 2.319 179.823 177.584 -0.133 0.000 1.164 130 A CA 1.443 53.394 52.037 -0.144 0.000 0.644 130 A CB -0.845 18.009 19.000 -0.243 0.000 0.805 130 A HN 0.856 nan 8.150 nan 0.000 0.449 131 K N 0.367 120.698 120.400 -0.115 0.000 2.009 131 K HA -0.202 4.118 4.320 0.000 0.000 0.210 131 K C 1.745 178.304 176.600 -0.069 0.000 1.049 131 K CA 2.117 58.349 56.287 -0.091 0.000 0.929 131 K CB -0.362 32.096 32.500 -0.071 0.000 0.714 131 K HN 0.635 nan 8.250 nan 0.000 0.440 132 E N 0.145 120.315 120.200 -0.051 0.000 2.110 132 E HA -0.137 4.213 4.350 0.000 0.000 0.193 132 E C 2.022 178.601 176.600 -0.034 0.000 0.988 132 E CA 1.160 57.539 56.400 -0.034 0.000 0.804 132 E CB 0.040 29.728 29.700 -0.019 0.000 0.745 132 E HN 0.071 nan 8.360 nan 0.000 0.458 133 V N 1.059 120.950 119.914 -0.038 0.000 2.261 133 V HA -0.249 3.871 4.120 0.000 0.000 0.246 133 V C 2.511 178.542 176.094 -0.106 0.000 1.047 133 V CA 1.865 64.134 62.300 -0.052 0.000 1.015 133 V CB -0.532 31.261 31.823 -0.050 0.000 0.642 133 V HN 0.316 nan 8.190 nan 0.000 0.446 134 V N -1.308 118.535 119.914 -0.119 0.000 2.515 134 V HA -0.116 4.004 4.120 0.000 0.000 0.250 134 V C 1.858 177.901 176.094 -0.084 0.000 1.058 134 V CA 2.134 64.362 62.300 -0.121 0.000 1.064 134 V CB -0.943 30.801 31.823 -0.131 0.000 0.675 134 V HN 0.556 nan 8.190 nan 0.000 0.461 135 N N 0.669 119.329 118.700 -0.066 0.000 2.467 135 N HA 0.082 4.822 4.740 0.000 0.000 0.184 135 N C 1.669 177.156 175.510 -0.039 0.000 1.106 135 N CA 0.832 53.854 53.050 -0.047 0.000 0.892 135 N CB 0.249 38.713 38.487 -0.039 0.000 0.969 135 N HN 0.619 nan 8.380 nan 0.000 0.454 136 R N -0.695 119.780 120.500 -0.042 0.000 2.507 136 R HA 0.309 4.649 4.340 0.000 0.000 0.230 136 R C 0.233 176.513 176.300 -0.033 0.000 0.897 136 R CA -0.218 55.864 56.100 -0.029 0.000 1.006 136 R CB 0.815 31.105 30.300 -0.017 0.000 1.341 136 R HN -0.024 nan 8.270 nan 0.000 0.604 137 L N 3.550 124.740 121.223 -0.055 0.000 2.453 137 L HA 0.182 4.522 4.340 0.000 0.000 0.272 137 L C -2.070 174.766 176.870 -0.056 0.000 1.182 137 L CA -1.580 53.221 54.840 -0.064 0.000 0.858 137 L CB 0.317 42.301 42.059 -0.125 0.000 1.120 137 L HN -0.247 nan 8.230 nan 0.000 0.474 138 P HA 0.013 nan 4.420 nan 0.000 0.272 138 P C 0.922 178.200 177.300 -0.037 0.000 1.230 138 P CA -0.347 62.738 63.100 -0.026 0.000 0.788 138 P CB 0.752 32.445 31.700 -0.011 0.000 0.949 139 L N 1.101 122.313 121.223 -0.017 0.000 1.991 139 L HA -0.292 4.048 4.340 0.000 0.000 0.221 139 L C 2.065 178.915 176.870 -0.034 0.000 1.079 139 L CA 1.895 56.728 54.840 -0.012 0.000 0.778 139 L CB -0.342 41.737 42.059 0.034 0.000 0.893 139 L HN 0.411 nan 8.230 nan 0.000 0.437 140 E N -0.148 120.054 120.200 0.003 0.000 2.058 140 E HA -0.231 4.119 4.350 0.000 0.000 0.194 140 E C 2.134 178.685 176.600 -0.082 0.000 0.997 140 E CA 1.450 57.846 56.400 -0.007 0.000 0.801 140 E CB -0.454 29.276 29.700 0.049 0.000 0.746 140 E HN 0.630 nan 8.360 nan 0.000 0.450 141 A N 1.465 124.248 122.820 -0.063 0.000 1.883 141 A HA -0.155 4.165 4.320 0.000 0.000 0.217 141 A C 2.367 179.856 177.584 -0.158 0.000 1.186 141 A CA 1.294 53.282 52.037 -0.082 0.000 0.624 141 A CB -0.814 18.154 19.000 -0.053 0.000 0.822 141 A HN 0.271 nan 8.150 nan 0.000 0.444 142 L N -0.932 120.191 121.223 -0.166 0.000 2.046 142 L HA -0.194 4.147 4.340 0.000 0.000 0.208 142 L C 2.888 179.616 176.870 -0.237 0.000 1.077 142 L CA 1.404 56.120 54.840 -0.206 0.000 0.747 142 L CB -0.392 41.573 42.059 -0.157 0.000 0.896 142 L HN 0.451 nan 8.230 nan 0.000 0.432 143 A N -0.195 122.453 122.820 -0.288 0.000 1.897 143 A HA -0.246 4.074 4.320 0.000 0.000 0.215 143 A C 2.343 179.687 177.584 -0.400 0.000 1.181 143 A CA 1.530 53.281 52.037 -0.477 0.000 0.620 143 A CB -0.533 17.884 19.000 -0.973 0.000 0.821 143 A HN 0.443 nan 8.150 nan 0.000 0.443 144 R N -0.443 119.886 120.500 -0.284 0.000 2.120 144 R HA -0.035 4.305 4.340 0.000 0.000 0.234 144 R C 2.031 178.257 176.300 -0.124 0.000 1.123 144 R CA 1.366 57.370 56.100 -0.162 0.000 0.975 144 R CB -0.351 29.899 30.300 -0.082 0.000 0.866 144 R HN 0.567 nan 8.270 nan 0.000 0.446 145 L N 0.496 121.621 121.223 -0.163 0.000 2.005 145 L HA -0.126 4.214 4.340 0.000 0.000 0.207 145 L C 2.026 178.816 176.870 -0.133 0.000 1.072 145 L CA 1.290 56.032 54.840 -0.165 0.000 0.744 145 L CB -0.164 41.689 42.059 -0.344 0.000 0.895 145 L HN 0.273 nan 8.230 nan 0.000 0.433 146 L N -0.386 120.742 121.223 -0.159 0.000 2.131 146 L HA -0.216 4.124 4.340 0.000 0.000 0.210 146 L C 2.839 179.657 176.870 -0.085 0.000 1.092 146 L CA 1.223 55.992 54.840 -0.119 0.000 0.759 146 L CB -0.632 41.350 42.059 -0.130 0.000 0.903 146 L HN 0.350 nan 8.230 nan 0.000 0.435 147 R N 0.733 121.174 120.500 -0.098 0.000 2.055 147 R HA -0.132 4.208 4.340 0.000 0.000 0.228 147 R C 2.047 178.333 176.300 -0.024 0.000 1.143 147 R CA 1.562 57.629 56.100 -0.056 0.000 0.945 147 R CB -0.098 30.165 30.300 -0.063 0.000 0.841 147 R HN 0.376 nan 8.270 nan 0.000 0.429 148 E N 0.001 120.189 120.200 -0.020 0.000 2.274 148 E HA -0.124 4.226 4.350 0.000 0.000 0.194 148 E C 1.510 178.117 176.600 0.011 0.000 0.996 148 E CA 0.630 57.033 56.400 0.006 0.000 0.840 148 E CB 0.230 29.941 29.700 0.018 0.000 0.772 148 E HN 0.220 nan 8.360 nan 0.000 0.491 149 L N -1.257 119.964 121.223 -0.003 0.000 2.575 149 L HA 0.194 4.535 4.340 0.000 0.000 0.228 149 L C 1.978 178.823 176.870 -0.042 0.000 1.075 149 L CA 0.919 55.753 54.840 -0.009 0.000 0.867 149 L CB 0.296 42.365 42.059 0.017 0.000 1.097 149 L HN 0.078 nan 8.230 nan 0.000 0.485 150 G N -1.897 106.882 108.800 -0.035 0.000 2.944 150 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 150 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 150 G C 0.316 175.207 174.900 -0.015 0.000 1.100 150 G CA -0.086 44.996 45.100 -0.031 0.000 0.780 150 G HN 0.354 nan 8.290 nan 0.000 0.539 151 E N 0.529 120.724 120.200 -0.009 0.000 2.228 151 E HA -0.176 4.174 4.350 0.000 0.000 0.213 151 E C -0.376 176.225 176.600 0.003 0.000 1.282 151 E CA 0.433 56.835 56.400 0.005 0.000 0.707 151 E CB -0.543 29.167 29.700 0.017 0.000 1.150 151 E HN 0.417 nan 8.360 nan 0.000 0.362 152 E N 0.383 120.579 120.200 -0.007 0.000 2.070 152 E HA 0.141 4.491 4.350 0.000 0.000 0.261 152 E C -1.951 174.650 176.600 0.002 0.000 0.926 152 E CA -2.378 54.018 56.400 -0.007 0.000 0.760 152 E CB 1.059 30.748 29.700 -0.018 0.000 1.133 152 E HN -0.053 nan 8.360 nan 0.000 0.420 153 P HA -0.201 nan 4.420 nan 0.000 0.220 153 P C 0.395 177.722 177.300 0.045 0.000 1.155 153 P CA 1.381 64.500 63.100 0.033 0.000 0.880 153 P CB 0.253 31.972 31.700 0.031 0.000 0.790 154 Q N -1.416 118.403 119.800 0.032 0.000 2.247 154 Q HA 0.253 4.593 4.340 0.000 0.000 0.234 154 Q C 1.583 177.601 176.000 0.030 0.000 0.899 154 Q CA -0.141 55.686 55.803 0.041 0.000 0.951 154 Q CB -0.164 28.592 28.738 0.029 0.000 1.057 154 Q HN 0.194 nan 8.270 nan 0.000 0.444 155 A N 0.037 122.865 122.820 0.013 0.000 1.851 155 A HA -0.234 4.086 4.320 0.000 0.000 0.216 155 A C 1.399 178.933 177.584 -0.083 0.000 1.195 155 A CA 1.341 53.338 52.037 -0.066 0.000 0.622 155 A CB -0.640 18.281 19.000 -0.133 0.000 0.831 155 A HN 0.481 nan 8.150 nan 0.000 0.444 156 Y N 0.154 120.446 120.300 -0.014 0.000 2.333 156 Y HA -0.173 4.378 4.550 0.000 0.000 0.290 156 Y C 2.705 178.598 175.900 -0.012 0.000 1.144 156 Y CA 1.563 59.655 58.100 -0.014 0.000 1.228 156 Y CB -0.073 38.382 38.460 -0.009 0.000 0.985 156 Y HN 0.222 nan 8.280 nan 0.000 0.542 157 R N -0.082 120.498 120.500 0.132 0.000 2.066 157 R HA -0.103 4.237 4.340 0.000 0.000 0.232 157 R C 2.186 178.508 176.300 0.038 0.000 1.131 157 R CA 1.554 57.699 56.100 0.075 0.000 0.955 157 R CB -0.900 29.433 30.300 0.056 0.000 0.851 157 R HN 0.399 nan 8.270 nan 0.000 0.432 158 I N 0.874 121.452 120.570 0.013 0.000 2.353 158 I HA -0.175 3.996 4.170 0.000 0.000 0.248 158 I C 2.634 178.738 176.117 -0.023 0.000 1.119 158 I CA 1.024 62.319 61.300 -0.009 0.000 1.417 158 I CB -0.534 37.452 38.000 -0.023 0.000 1.078 158 I HN 0.076 nan 8.210 nan 0.000 0.421 159 A N 1.350 124.146 122.820 -0.040 0.000 1.908 159 A HA -0.235 4.085 4.320 0.000 0.000 0.218 159 A C 2.409 179.981 177.584 -0.019 0.000 1.181 159 A CA 1.694 53.698 52.037 -0.055 0.000 0.627 159 A CB -0.607 18.336 19.000 -0.095 0.000 0.818 159 A HN 0.330 nan 8.150 nan 0.000 0.445 160 R N -0.539 119.969 120.500 0.013 0.000 2.073 160 R HA -0.088 4.252 4.340 0.000 0.000 0.234 160 R C 2.521 178.825 176.300 0.008 0.000 1.134 160 R CA 1.297 57.410 56.100 0.021 0.000 0.952 160 R CB -0.552 29.771 30.300 0.039 0.000 0.850 160 R HN 0.514 nan 8.270 nan 0.000 0.433 161 A N 1.305 124.128 122.820 0.006 0.000 1.883 161 A HA -0.172 4.148 4.320 0.000 0.000 0.217 161 A C 2.191 179.772 177.584 -0.006 0.000 1.186 161 A CA 1.403 53.441 52.037 0.002 0.000 0.624 161 A CB -0.562 18.440 19.000 0.004 0.000 0.822 161 A HN 0.200 nan 8.150 nan 0.000 0.444 162 I N -0.420 120.141 120.570 -0.016 0.000 2.179 162 I HA -0.224 3.946 4.170 0.000 0.000 0.242 162 I C 2.343 178.446 176.117 -0.024 0.000 1.088 162 I CA 1.261 62.545 61.300 -0.026 0.000 1.357 162 I CB -0.404 37.568 38.000 -0.047 0.000 1.051 162 I HN 0.158 nan 8.210 nan 0.000 0.409 163 V N 1.131 121.033 119.914 -0.021 0.000 2.392 163 V HA -0.330 3.790 4.120 0.000 0.000 0.249 163 V C 2.710 178.799 176.094 -0.009 0.000 1.059 163 V CA 2.011 64.301 62.300 -0.016 0.000 1.051 163 V CB -1.190 30.628 31.823 -0.009 0.000 0.658 163 V HN 0.511 nan 8.190 nan 0.000 0.455 164 A N 0.185 123.002 122.820 -0.005 0.000 1.845 164 A HA -0.144 4.176 4.320 0.000 0.000 0.215 164 A C 2.472 180.054 177.584 -0.003 0.000 1.195 164 A CA 2.355 54.391 52.037 -0.002 0.000 0.616 164 A CB -1.020 17.981 19.000 0.002 0.000 0.832 164 A HN 0.576 nan 8.150 nan 0.000 0.443 165 A N 0.767 123.584 122.820 -0.004 0.000 1.883 165 A HA -0.217 4.103 4.320 0.000 0.000 0.217 165 A C 2.252 179.832 177.584 -0.007 0.000 1.186 165 A CA 2.074 54.108 52.037 -0.004 0.000 0.624 165 A CB -0.661 18.336 19.000 -0.004 0.000 0.822 165 A HN 0.723 nan 8.150 nan 0.000 0.444 166 R N -0.118 120.374 120.500 -0.012 0.000 2.127 166 R HA -0.141 4.199 4.340 0.000 0.000 0.238 166 R C 1.615 177.908 176.300 -0.011 0.000 1.134 166 R CA 1.680 57.772 56.100 -0.015 0.000 0.975 166 R CB -0.655 29.632 30.300 -0.022 0.000 0.865 166 R HN 0.611 nan 8.270 nan 0.000 0.447 167 E N 1.027 121.222 120.200 -0.009 0.000 2.160 167 E HA -0.156 4.194 4.350 0.000 0.000 0.195 167 E C 1.777 178.374 176.600 -0.004 0.000 0.991 167 E CA 1.540 57.936 56.400 -0.006 0.000 0.810 167 E CB 0.085 29.782 29.700 -0.004 0.000 0.742 167 E HN 0.511 nan 8.360 nan 0.000 0.466 168 K N 0.033 120.430 120.400 -0.004 0.000 2.029 168 K HA 0.134 4.454 4.320 0.000 0.000 0.205 168 K C 0.663 177.261 176.600 -0.003 0.000 1.042 168 K CA 0.886 57.171 56.287 -0.002 0.000 0.949 168 K CB 0.287 32.786 32.500 -0.001 0.000 0.740 168 K HN -0.038 nan 8.250 nan 0.000 0.442 169 A N 1.294 124.112 122.820 -0.004 0.000 2.515 169 A HA 0.495 4.815 4.320 0.000 0.000 0.298 169 A C -2.846 174.733 177.584 -0.007 0.000 1.059 169 A CA -1.633 50.402 52.037 -0.004 0.000 0.698 169 A CB 1.262 20.261 19.000 -0.002 0.000 1.289 169 A HN -0.131 nan 8.150 nan 0.000 0.404 170 P HA 0.249 nan 4.420 nan 0.000 0.267 170 P C -0.666 176.626 177.300 -0.014 0.000 1.205 170 P CA 0.273 63.365 63.100 -0.013 0.000 0.765 170 P CB 0.228 31.921 31.700 -0.013 0.000 0.828 171 I N 3.738 124.296 120.570 -0.019 0.000 2.406 171 I HA 0.037 4.207 4.170 0.000 0.000 0.293 171 I C 1.220 177.322 176.117 -0.025 0.000 1.101 171 I CA 0.525 61.813 61.300 -0.019 0.000 1.334 171 I CB 0.166 38.149 38.000 -0.028 0.000 1.421 171 I HN 0.446 nan 8.210 nan 0.000 0.513 172 E N 3.179 123.370 120.200 -0.015 0.000 2.413 172 E HA 0.039 4.389 4.350 0.000 0.000 0.203 172 E C 0.414 177.005 176.600 -0.015 0.000 0.957 172 E CA 0.296 56.686 56.400 -0.018 0.000 0.950 172 E CB 0.646 30.339 29.700 -0.011 0.000 0.957 172 E HN 0.741 nan 8.360 nan 0.000 0.497 173 T N -1.847 112.708 114.554 0.001 0.000 2.916 173 T HA 0.182 4.532 4.350 0.000 0.000 0.292 173 T C 1.243 175.975 174.700 0.053 0.000 1.064 173 T CA -0.241 61.871 62.100 0.020 0.000 1.011 173 T CB 1.580 70.466 68.868 0.030 0.000 1.152 173 T HN -0.041 nan 8.240 nan 0.000 0.510 174 T N -1.568 113.047 114.554 0.101 0.000 2.867 174 T HA -0.147 4.203 4.350 0.000 0.000 0.268 174 T C 2.069 176.934 174.700 0.275 0.000 1.057 174 T CA 1.903 64.159 62.100 0.260 0.000 1.136 174 T CB -1.437 67.646 68.868 0.358 0.000 0.874 174 T HN 0.888 nan 8.240 nan 0.000 0.466 175 T N 0.704 115.346 114.554 0.145 0.000 2.737 175 T HA -0.159 4.191 4.350 0.000 0.000 0.265 175 T C 2.115 176.869 174.700 0.090 0.000 1.038 175 T CA 1.213 63.373 62.100 0.101 0.000 1.144 175 T CB -0.705 68.198 68.868 0.057 0.000 0.866 175 T HN 0.512 nan 8.240 nan 0.000 0.434 176 Q N 0.788 120.631 119.800 0.071 0.000 2.045 176 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 176 Q C 2.421 178.459 176.000 0.064 0.000 0.991 176 Q CA 1.711 57.544 55.803 0.051 0.000 0.851 176 Q CB -0.541 28.216 28.738 0.031 0.000 0.911 176 Q HN 0.446 nan 8.270 nan 0.000 0.418 177 L N 0.677 121.953 121.223 0.089 0.000 2.083 177 L HA -0.117 4.223 4.340 0.000 0.000 0.209 177 L C 2.126 179.096 176.870 0.166 0.000 1.083 177 L CA 2.059 56.960 54.840 0.101 0.000 0.752 177 L CB -0.774 41.325 42.059 0.066 0.000 0.899 177 L HN 0.147 nan 8.230 nan 0.000 0.433 178 A N 0.366 123.313 122.820 0.211 0.000 1.877 178 A HA -0.217 4.103 4.320 0.000 0.000 0.216 178 A C 2.057 179.656 177.584 0.024 0.000 1.186 178 A CA 1.623 53.718 52.037 0.096 0.000 0.620 178 A CB -0.755 18.266 19.000 0.035 0.000 0.822 178 A HN 0.699 nan 8.150 nan 0.000 0.443 179 E N 0.163 120.385 120.200 0.036 0.000 2.347 179 E HA -0.013 4.337 4.350 0.000 0.000 0.196 179 E C 1.435 178.046 176.600 0.018 0.000 1.008 179 E CA 1.091 57.503 56.400 0.019 0.000 0.852 179 E CB -0.519 29.194 29.700 0.023 0.000 0.783 179 E HN 0.644 nan 8.360 nan 0.000 0.505 180 I N 0.472 121.058 120.570 0.026 0.000 2.876 180 I HA -0.104 4.066 4.170 0.000 0.000 0.264 180 I C 1.537 177.661 176.117 0.012 0.000 1.204 180 I CA 0.337 61.647 61.300 0.017 0.000 1.485 180 I CB 0.184 38.194 38.000 0.015 0.000 1.103 180 I HN 0.066 nan 8.210 nan 0.000 0.446 181 V N 0.536 120.458 119.914 0.013 0.000 2.878 181 V HA -0.072 4.048 4.120 0.000 0.000 0.250 181 V C 2.519 178.605 176.094 -0.014 0.000 1.075 181 V CA 1.054 63.353 62.300 -0.001 0.000 1.096 181 V CB -0.609 31.214 31.823 -0.001 0.000 0.724 181 V HN 0.373 nan 8.190 nan 0.000 0.467 182 R N 1.677 122.168 120.500 -0.016 0.000 2.055 182 R HA -0.094 4.246 4.340 0.000 0.000 0.228 182 R C 1.893 178.197 176.300 0.005 0.000 1.143 182 R CA 1.452 57.543 56.100 -0.015 0.000 0.945 182 R CB -0.357 29.935 30.300 -0.014 0.000 0.841 182 R HN 0.390 nan 8.270 nan 0.000 0.429 183 K N 0.288 120.693 120.400 0.010 0.000 3.277 183 K HA 0.019 4.339 4.320 0.000 0.000 0.291 183 K C 0.076 176.685 176.600 0.015 0.000 0.994 183 K CA 0.574 56.870 56.287 0.015 0.000 1.147 183 K CB -0.074 32.434 32.500 0.014 0.000 1.185 183 K HN 0.326 nan 8.250 nan 0.000 0.422 184 A N -0.689 122.140 122.820 0.014 0.000 2.233 184 A HA 0.076 4.397 4.320 0.000 0.000 0.163 184 A C 0.975 178.569 177.584 0.018 0.000 1.845 184 A CA -0.199 51.847 52.037 0.015 0.000 1.390 184 A CB 0.610 19.616 19.000 0.010 0.000 1.601 184 A HN 0.160 nan 8.150 nan 0.000 0.398 185 V N -0.207 119.715 119.914 0.014 0.000 3.565 185 V HA 0.399 4.519 4.120 0.000 0.000 0.260 185 V C 1.991 178.109 176.094 0.039 0.000 1.231 185 V CA 1.213 63.523 62.300 0.017 0.000 1.100 185 V CB -0.383 31.435 31.823 -0.007 0.000 0.807 185 V HN 1.381 nan 8.190 nan 0.000 0.454 186 G N 1.108 109.937 108.800 0.048 0.000 2.950 186 G HA2 -0.349 3.612 3.960 0.000 0.000 0.299 186 G HA3 -0.349 3.612 3.960 0.000 0.000 0.299 186 G C -0.102 174.885 174.900 0.144 0.000 1.310 186 G CA 0.662 45.816 45.100 0.090 0.000 0.994 186 G HN 0.545 nan 8.290 nan 0.000 0.575 187 F N 2.168 122.116 119.950 -0.003 0.000 2.540 187 F HA 0.890 5.417 4.527 0.000 0.000 0.317 187 F C -0.004 175.791 175.800 -0.008 0.000 1.104 187 F CA -0.939 57.058 58.000 -0.005 0.000 0.913 187 F CB 1.993 40.991 39.000 -0.003 0.000 1.170 187 F HN 0.691 nan 8.300 nan 0.000 0.450 188 R N 3.571 123.556 120.500 -0.858 0.000 2.960 188 R HA 0.654 4.995 4.340 0.000 0.000 0.249 188 R C -0.169 175.588 176.300 -0.905 0.000 1.192 188 R CA -0.491 55.242 56.100 -0.611 0.000 1.035 188 R CB 1.737 31.837 30.300 -0.334 0.000 1.234 188 R HN 0.873 nan 8.270 nan 0.000 0.493 189 R N -0.592 119.678 120.500 -0.383 0.000 3.255 189 R HA 0.374 4.715 4.340 0.000 0.000 0.151 189 R C 1.478 177.685 176.300 -0.155 0.000 1.600 189 R CA 0.577 56.539 56.100 -0.230 0.000 1.255 189 R CB -0.323 29.961 30.300 -0.027 0.000 1.317 189 R HN 0.581 nan 8.270 nan 0.000 0.467 190 A N 0.563 123.330 122.820 -0.089 0.000 2.104 190 A HA 0.011 4.331 4.320 0.000 0.000 0.223 190 A C 0.902 178.434 177.584 -0.087 0.000 1.164 190 A CA 2.108 54.108 52.037 -0.062 0.000 0.659 190 A CB -0.588 18.394 19.000 -0.030 0.000 0.808 190 A HN 0.583 nan 8.150 nan 0.000 0.465 191 G N -3.863 104.855 108.800 -0.138 0.000 2.427 191 G HA2 0.442 4.403 3.960 0.000 0.000 0.306 191 G HA3 0.442 4.403 3.960 0.000 0.000 0.306 191 G C -0.888 173.884 174.900 -0.213 0.000 1.280 191 G CA -0.505 44.494 45.100 -0.169 0.000 0.837 191 G HN 0.226 nan 8.290 nan 0.000 0.482 192 H N 0.792 119.816 119.070 -0.076 0.000 2.767 192 H HA 0.168 4.725 4.556 0.000 0.000 0.380 192 H C -1.035 174.150 175.328 -0.239 0.000 1.409 192 H CA 0.209 56.171 56.048 -0.143 0.000 1.463 192 H CB 1.272 30.980 29.762 -0.089 0.000 1.514 192 H HN 0.288 nan 8.280 nan 0.000 0.619 193 P HA -0.022 nan 4.420 nan 0.000 0.207 193 P C 0.938 178.079 177.300 -0.264 0.000 1.208 193 P CA 1.128 64.116 63.100 -0.188 0.000 0.908 193 P CB -0.196 31.413 31.700 -0.152 0.000 0.744 194 A N -0.073 122.497 122.820 -0.417 0.000 2.272 194 A HA -0.174 4.146 4.320 0.000 0.000 0.213 194 A C 2.421 179.726 177.584 -0.465 0.000 1.183 194 A CA 0.976 52.780 52.037 -0.389 0.000 0.719 194 A CB -1.416 17.301 19.000 -0.472 0.000 0.771 194 A HN 0.178 nan 8.150 nan 0.000 0.484 195 R N 0.526 120.691 120.500 -0.559 0.000 2.127 195 R HA -0.215 4.125 4.340 0.000 0.000 0.228 195 R C 1.905 178.225 176.300 0.034 0.000 1.125 195 R CA 2.234 58.202 56.100 -0.221 0.000 0.904 195 R CB -0.390 29.885 30.300 -0.042 0.000 0.831 195 R HN 0.514 nan 8.270 nan 0.000 0.431 196 K N -0.484 119.923 120.400 0.011 0.000 2.160 196 K HA -0.123 4.197 4.320 0.000 0.000 0.206 196 K C 2.112 178.743 176.600 0.052 0.000 1.047 196 K CA 2.000 58.307 56.287 0.034 0.000 0.930 196 K CB -0.213 32.290 32.500 0.005 0.000 0.720 196 K HN 0.333 nan 8.250 nan 0.000 0.450 197 T N 0.957 115.553 114.554 0.069 0.000 2.777 197 T HA -0.074 4.276 4.350 0.000 0.000 0.266 197 T C 1.492 176.266 174.700 0.124 0.000 1.040 197 T CA 1.059 63.202 62.100 0.071 0.000 1.141 197 T CB -0.223 68.692 68.868 0.079 0.000 0.868 197 T HN 0.066 nan 8.240 nan 0.000 0.444 198 F N 1.559 121.495 119.950 -0.024 0.000 2.171 198 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 198 F C 2.653 178.477 175.800 0.040 0.000 1.090 198 F CA 0.758 58.778 58.000 0.033 0.000 1.293 198 F CB -0.541 38.547 39.000 0.147 0.000 1.013 198 F HN 0.173 nan 8.300 nan 0.000 0.486 199 Q N -0.008 119.917 119.800 0.209 0.000 2.079 199 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 199 Q C 2.370 178.378 176.000 0.013 0.000 0.974 199 Q CA 1.382 57.244 55.803 0.098 0.000 0.840 199 Q CB -0.196 28.571 28.738 0.048 0.000 0.898 199 Q HN 0.359 nan 8.270 nan 0.000 0.430 200 A N 0.941 123.761 122.820 -0.001 0.000 1.877 200 A HA -0.177 4.143 4.320 0.000 0.000 0.216 200 A C 2.055 179.635 177.584 -0.007 0.000 1.186 200 A CA 1.285 53.306 52.037 -0.026 0.000 0.620 200 A CB -0.779 18.191 19.000 -0.050 0.000 0.822 200 A HN 0.439 nan 8.150 nan 0.000 0.443 201 L N -1.207 119.989 121.223 -0.046 0.000 2.083 201 L HA -0.172 4.169 4.340 0.000 0.000 0.209 201 L C 2.802 179.674 176.870 0.003 0.000 1.083 201 L CA 1.672 56.473 54.840 -0.064 0.000 0.752 201 L CB -0.484 41.455 42.059 -0.201 0.000 0.899 201 L HN 0.469 nan 8.230 nan 0.000 0.433 202 R N 0.860 121.368 120.500 0.015 0.000 2.073 202 R HA -0.156 4.184 4.340 0.000 0.000 0.234 202 R C 2.340 178.686 176.300 0.077 0.000 1.134 202 R CA 1.529 57.666 56.100 0.062 0.000 0.952 202 R CB -0.224 30.168 30.300 0.153 0.000 0.850 202 R HN 0.270 nan 8.270 nan 0.000 0.433 203 I N -0.087 120.525 120.570 0.070 0.000 2.208 203 I HA -0.320 3.850 4.170 0.000 0.000 0.245 203 I C 2.235 178.402 176.117 0.084 0.000 1.097 203 I CA 1.446 62.790 61.300 0.073 0.000 1.363 203 I CB -0.444 37.574 38.000 0.031 0.000 1.051 203 I HN 0.283 nan 8.210 nan 0.000 0.413 204 Y N 1.246 121.530 120.300 -0.027 0.000 2.133 204 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 204 Y C 2.524 178.404 175.900 -0.034 0.000 1.134 204 Y CA 1.686 59.767 58.100 -0.032 0.000 1.133 204 Y CB -0.331 38.098 38.460 -0.051 0.000 0.987 204 Y HN -0.177 nan 8.280 nan 0.000 0.502 205 V N 1.156 121.146 119.914 0.126 0.000 2.469 205 V HA -0.310 3.810 4.120 0.000 0.000 0.251 205 V C 1.311 177.375 176.094 -0.051 0.000 1.064 205 V CA 2.239 64.550 62.300 0.018 0.000 1.066 205 V CB -0.553 31.270 31.823 0.000 0.000 0.667 205 V HN 0.523 nan 8.190 nan 0.000 0.461 206 N N -0.603 118.080 118.700 -0.030 0.000 2.230 206 N HA 0.026 4.766 4.740 0.000 0.000 0.202 206 N C 0.480 175.959 175.510 -0.052 0.000 1.119 206 N CA 0.398 53.426 53.050 -0.035 0.000 0.851 206 N CB 0.262 38.744 38.487 -0.008 0.000 0.990 206 N HN 0.435 nan 8.380 nan 0.000 0.497 207 D N 1.870 122.221 120.400 -0.080 0.000 2.701 207 D HA -0.195 4.445 4.640 0.000 0.000 0.235 207 D C 0.892 177.190 176.300 -0.002 0.000 1.155 207 D CA 0.625 54.579 54.000 -0.075 0.000 0.649 207 D CB -0.785 39.958 40.800 -0.096 0.000 1.050 207 D HN 0.382 nan 8.370 nan 0.000 0.425 208 E N -0.825 119.396 120.200 0.035 0.000 2.086 208 E HA -0.237 4.113 4.350 0.000 0.000 0.200 208 E C 1.958 178.641 176.600 0.138 0.000 1.012 208 E CA 1.353 57.811 56.400 0.098 0.000 0.812 208 E CB -0.024 29.765 29.700 0.149 0.000 0.743 208 E HN 0.370 nan 8.360 nan 0.000 0.453 209 L N 1.440 122.736 121.223 0.122 0.000 2.027 209 L HA -0.175 4.165 4.340 0.000 0.000 0.206 209 L C 1.954 178.876 176.870 0.088 0.000 1.074 209 L CA 1.472 56.383 54.840 0.118 0.000 0.745 209 L CB -0.664 41.460 42.059 0.109 0.000 0.898 209 L HN 0.115 nan 8.230 nan 0.000 0.433 210 N N -0.362 118.375 118.700 0.062 0.000 2.188 210 N HA -0.124 4.616 4.740 0.000 0.000 0.184 210 N C 1.849 177.396 175.510 0.061 0.000 1.018 210 N CA 1.409 54.486 53.050 0.044 0.000 0.858 210 N CB -0.214 38.283 38.487 0.018 0.000 0.989 210 N HN 0.359 nan 8.380 nan 0.000 0.426 211 A N 1.478 124.355 122.820 0.095 0.000 1.877 211 A HA -0.117 4.204 4.320 0.000 0.000 0.216 211 A C 2.269 180.028 177.584 0.292 0.000 1.186 211 A CA 1.027 53.169 52.037 0.175 0.000 0.620 211 A CB -0.771 18.329 19.000 0.166 0.000 0.822 211 A HN 0.234 nan 8.150 nan 0.000 0.443 212 L N -0.031 121.354 121.223 0.270 0.000 2.017 212 L HA -0.163 4.178 4.340 0.000 0.000 0.208 212 L C 2.208 179.069 176.870 -0.015 0.000 1.073 212 L CA 2.397 57.303 54.840 0.111 0.000 0.745 212 L CB -0.531 41.594 42.059 0.110 0.000 0.894 212 L HN 0.372 nan 8.230 nan 0.000 0.432 213 K N -0.513 119.882 120.400 -0.008 0.000 2.097 213 K HA -0.180 4.140 4.320 0.000 0.000 0.206 213 K C 1.992 178.517 176.600 -0.125 0.000 1.049 213 K CA 1.828 58.069 56.287 -0.077 0.000 0.933 213 K CB -0.203 32.298 32.500 0.002 0.000 0.717 213 K HN 0.473 nan 8.250 nan 0.000 0.442 214 E N 0.257 120.428 120.200 -0.048 0.000 2.072 214 E HA -0.173 4.177 4.350 0.000 0.000 0.191 214 E C 1.804 178.342 176.600 -0.104 0.000 0.985 214 E CA 1.002 57.369 56.400 -0.055 0.000 0.801 214 E CB -0.162 29.527 29.700 -0.017 0.000 0.750 214 E HN 0.248 nan 8.360 nan 0.000 0.452 215 F N 1.584 121.390 119.950 -0.240 0.000 2.126 215 F HA -0.201 4.327 4.527 0.001 0.000 0.299 215 F C 1.769 177.323 175.800 -0.409 0.000 1.096 215 F CA 1.344 59.138 58.000 -0.344 0.000 1.255 215 F CB -0.213 38.364 39.000 -0.706 0.000 0.997 215 F HN -0.079 nan 8.300 nan 0.000 0.479 216 L N 0.175 120.910 121.223 -0.815 0.000 2.017 216 L HA -0.205 4.136 4.340 0.000 0.000 0.208 216 L C 2.612 178.888 176.870 -0.991 0.000 1.073 216 L CA 1.958 56.056 54.840 -1.236 0.000 0.745 216 L CB -0.894 40.168 42.059 -1.661 0.000 0.894 216 L HN 0.252 nan 8.230 nan 0.000 0.432 217 E N -0.055 119.793 120.200 -0.587 0.000 2.077 217 E HA -0.272 4.078 4.350 0.000 0.000 0.193 217 E C 2.194 178.715 176.600 -0.131 0.000 0.989 217 E CA 1.343 57.679 56.400 -0.106 0.000 0.800 217 E CB 0.090 29.781 29.700 -0.014 0.000 0.746 217 E HN 0.528 nan 8.360 nan 0.000 0.452 218 Q N -0.338 119.322 119.800 -0.233 0.000 2.123 218 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 218 Q C 2.139 177.999 176.000 -0.234 0.000 0.966 218 Q CA 1.113 56.807 55.803 -0.182 0.000 0.845 218 Q CB -0.044 28.609 28.738 -0.142 0.000 0.907 218 Q HN 0.290 nan 8.270 nan 0.000 0.439 219 A N 1.233 123.782 122.820 -0.452 0.000 1.902 219 A HA -0.122 4.199 4.320 0.000 0.000 0.217 219 A C 2.307 179.771 177.584 -0.200 0.000 1.181 219 A CA 1.576 53.362 52.037 -0.418 0.000 0.623 219 A CB -0.819 17.713 19.000 -0.781 0.000 0.818 219 A HN 0.387 nan 8.150 nan 0.000 0.443 220 A N -0.497 122.248 122.820 -0.125 0.000 1.972 220 A HA -0.176 4.144 4.320 0.000 0.000 0.219 220 A C 2.014 179.588 177.584 -0.018 0.000 1.169 220 A CA 1.797 53.838 52.037 0.007 0.000 0.635 220 A CB -0.466 18.639 19.000 0.174 0.000 0.810 220 A HN 0.701 nan 8.150 nan 0.000 0.446 221 E N 0.070 120.248 120.200 -0.037 0.000 2.047 221 E HA -0.128 4.222 4.350 0.000 0.000 0.191 221 E C 1.774 178.352 176.600 -0.036 0.000 0.987 221 E CA 1.732 58.114 56.400 -0.031 0.000 0.799 221 E CB -0.105 29.575 29.700 -0.033 0.000 0.752 221 E HN 0.538 nan 8.360 nan 0.000 0.449 222 V N -0.261 119.623 119.914 -0.050 0.000 3.573 222 V HA 0.182 4.303 4.120 0.000 0.000 0.270 222 V C 1.093 177.163 176.094 -0.042 0.000 1.221 222 V CA 0.057 62.333 62.300 -0.041 0.000 1.163 222 V CB -0.558 31.242 31.823 -0.037 0.000 0.847 222 V HN 0.058 nan 8.190 nan 0.000 0.468 223 L N 2.172 123.369 121.223 -0.043 0.000 2.455 223 L HA 0.503 4.843 4.340 0.000 0.000 0.272 223 L C 0.989 177.840 176.870 -0.032 0.000 1.174 223 L CA 0.354 55.171 54.840 -0.037 0.000 0.869 223 L CB 0.785 42.828 42.059 -0.028 0.000 1.130 223 L HN 0.420 nan 8.230 nan 0.000 0.474 224 A N 6.249 129.046 122.820 -0.037 0.000 2.313 224 A HA 0.513 4.833 4.320 0.000 0.000 0.261 224 A C -2.309 175.262 177.584 -0.021 0.000 1.090 224 A CA -1.406 50.612 52.037 -0.033 0.000 0.807 224 A CB -0.150 18.824 19.000 -0.044 0.000 1.055 224 A HN 0.488 nan 8.150 nan 0.000 0.492 225 P HA 0.235 nan 4.420 nan 0.000 0.262 225 P C 0.889 178.185 177.300 -0.006 0.000 1.182 225 P CA 2.021 65.114 63.100 -0.012 0.000 0.761 225 P CB 0.497 32.191 31.700 -0.011 0.000 0.795 226 G N 2.016 110.815 108.800 -0.002 0.000 2.159 226 G HA2 -0.165 3.795 3.960 0.000 0.000 0.256 226 G HA3 -0.165 3.795 3.960 0.000 0.000 0.256 226 G C 0.581 175.492 174.900 0.018 0.000 0.977 226 G CA -0.210 44.894 45.100 0.007 0.000 0.652 226 G HN 0.886 nan 8.290 nan 0.000 0.531 227 G N -0.347 108.461 108.800 0.013 0.000 2.444 227 G HA2 0.580 4.540 3.960 0.000 0.000 0.268 227 G HA3 0.580 4.540 3.960 0.000 0.000 0.268 227 G C 0.049 174.969 174.900 0.033 0.000 1.203 227 G CA -0.601 44.516 45.100 0.027 0.000 0.835 227 G HN 0.312 nan 8.290 nan 0.000 0.543 228 R N 0.887 121.422 120.500 0.058 0.000 2.407 228 R HA 0.351 4.691 4.340 0.000 0.000 0.303 228 R C -0.724 175.604 176.300 0.047 0.000 0.981 228 R CA -0.838 55.289 56.100 0.046 0.000 0.905 228 R CB 1.980 32.308 30.300 0.047 0.000 1.099 228 R HN 0.425 nan 8.270 nan 0.000 0.459 229 L N 3.121 124.362 121.223 0.030 0.000 2.287 229 L HA 0.430 4.771 4.340 0.000 0.000 0.287 229 L C -1.085 175.803 176.870 0.030 0.000 1.022 229 L CA -0.805 54.050 54.840 0.025 0.000 0.814 229 L CB 1.513 43.580 42.059 0.013 0.000 1.217 229 L HN 0.231 nan 8.230 nan 0.000 0.420 230 V N 5.930 125.864 119.914 0.034 0.000 2.444 230 V HA 0.486 4.606 4.120 0.000 0.000 0.294 230 V C -0.319 175.786 176.094 0.018 0.000 1.022 230 V CA -0.532 61.776 62.300 0.014 0.000 0.850 230 V CB 2.021 33.838 31.823 -0.009 0.000 0.992 230 V HN 0.488 nan 8.190 nan 0.000 0.426 231 V N 6.198 126.118 119.914 0.011 0.000 2.656 231 V HA 0.564 4.684 4.120 0.000 0.000 0.307 231 V C -0.486 175.594 176.094 -0.024 0.000 1.051 231 V CA -0.506 61.802 62.300 0.013 0.000 0.893 231 V CB 2.322 34.167 31.823 0.037 0.000 0.999 231 V HN 0.711 nan 8.190 nan 0.000 0.426 232 I N 3.852 124.410 120.570 -0.021 0.000 2.382 232 I HA 0.704 4.874 4.170 0.000 0.000 0.285 232 I C 0.351 176.411 176.117 -0.095 0.000 1.007 232 I CA -0.361 60.882 61.300 -0.095 0.000 1.142 232 I CB 1.616 39.590 38.000 -0.044 0.000 1.289 232 I HN 0.709 nan 8.210 nan 0.000 0.453 233 A N 5.055 127.743 122.820 -0.220 0.000 2.294 233 A HA 0.792 5.112 4.320 0.000 0.000 0.330 233 A C -0.297 177.050 177.584 -0.394 0.000 1.133 233 A CA -0.131 51.819 52.037 -0.145 0.000 0.836 233 A CB 0.681 19.611 19.000 -0.116 0.000 1.190 233 A HN 0.700 nan 8.150 nan 0.000 0.492 234 F N -1.174 118.714 119.950 -0.104 0.000 2.658 234 F HA 0.156 4.683 4.527 0.001 0.000 0.293 234 F C 0.798 176.612 175.800 0.023 0.000 0.986 234 F CA 0.431 58.414 58.000 -0.028 0.000 1.182 234 F CB -0.029 38.974 39.000 0.006 0.000 0.965 234 F HN 0.761 nan 8.300 nan 0.000 0.659 235 H N -1.711 117.492 119.070 0.221 0.000 2.502 235 H HA 0.481 5.037 4.556 0.000 0.000 0.338 235 H C 0.955 176.340 175.328 0.096 0.000 1.155 235 H CA -0.747 55.386 56.048 0.141 0.000 1.237 235 H CB 0.857 30.698 29.762 0.132 0.000 1.534 235 H HN -0.133 nan 8.280 nan 0.000 0.523 236 S N 1.364 117.223 115.700 0.265 0.000 2.380 236 S HA -0.205 4.265 4.470 0.000 0.000 0.229 236 S C 1.863 176.585 174.600 0.202 0.000 1.043 236 S CA 1.537 59.840 58.200 0.172 0.000 1.038 236 S CB -0.234 63.042 63.200 0.126 0.000 0.872 236 S HN 0.550 nan 8.310 nan 0.000 0.456 237 L N 2.186 123.617 121.223 0.347 0.000 1.989 237 L HA -0.173 4.167 4.340 0.000 0.000 0.211 237 L C 2.627 179.641 176.870 0.240 0.000 1.071 237 L CA 2.160 57.174 54.840 0.290 0.000 0.749 237 L CB -1.114 41.108 42.059 0.271 0.000 0.890 237 L HN 0.569 nan 8.230 nan 0.000 0.431 238 E N -1.619 118.699 120.200 0.196 0.000 2.150 238 E HA -0.255 4.095 4.350 0.000 0.000 0.193 238 E C 1.709 178.293 176.600 -0.027 0.000 0.985 238 E CA 1.310 57.696 56.400 -0.022 0.000 0.814 238 E CB -0.503 28.994 29.700 -0.337 0.000 0.752 238 E HN 0.524 nan 8.360 nan 0.000 0.466 239 D N 0.973 121.353 120.400 -0.034 0.000 2.117 239 D HA -0.143 4.497 4.640 0.000 0.000 0.197 239 D C 2.135 178.448 176.300 0.022 0.000 0.987 239 D CA 1.221 55.210 54.000 -0.017 0.000 0.829 239 D CB 0.061 40.849 40.800 -0.021 0.000 0.961 239 D HN 0.062 nan 8.370 nan 0.000 0.460 240 R N -0.484 120.044 120.500 0.047 0.000 2.081 240 R HA -0.069 4.272 4.340 0.000 0.000 0.235 240 R C 2.404 178.743 176.300 0.065 0.000 1.131 240 R CA 0.942 57.075 56.100 0.054 0.000 0.960 240 R CB -0.357 29.980 30.300 0.063 0.000 0.856 240 R HN 0.109 nan 8.270 nan 0.000 0.436 241 V N 0.000 119.959 119.914 0.074 0.000 2.255 241 V HA -0.270 3.850 4.120 0.000 0.000 0.247 241 V C 2.224 178.383 176.094 0.107 0.000 1.051 241 V CA 1.894 64.247 62.300 0.087 0.000 1.018 241 V CB -0.367 31.503 31.823 0.078 0.000 0.641 241 V HN 0.150 nan 8.190 nan 0.000 0.445 242 V N -0.187 119.773 119.914 0.077 0.000 2.255 242 V HA -0.336 3.784 4.120 0.000 0.000 0.247 242 V C 2.416 178.584 176.094 0.123 0.000 1.051 242 V CA 2.531 64.889 62.300 0.097 0.000 1.018 242 V CB -0.741 31.108 31.823 0.042 0.000 0.641 242 V HN 0.558 nan 8.190 nan 0.000 0.445 243 K N 0.077 120.519 120.400 0.069 0.000 2.020 243 K HA -0.287 4.033 4.320 0.000 0.000 0.212 243 K C 2.431 179.060 176.600 0.050 0.000 1.050 243 K CA 2.260 58.576 56.287 0.048 0.000 0.929 243 K CB -0.249 32.267 32.500 0.028 0.000 0.714 243 K HN 0.302 nan 8.250 nan 0.000 0.443 244 R N -0.411 120.126 120.500 0.062 0.000 2.081 244 R HA -0.174 4.166 4.340 0.000 0.000 0.235 244 R C 2.304 178.627 176.300 0.038 0.000 1.131 244 R CA 1.756 57.884 56.100 0.046 0.000 0.960 244 R CB -0.417 29.919 30.300 0.059 0.000 0.856 244 R HN 0.283 nan 8.270 nan 0.000 0.436 245 F N 0.922 120.862 119.950 -0.016 0.000 2.102 245 F HA -0.194 4.333 4.527 0.000 0.000 0.298 245 F C 1.673 177.452 175.800 -0.036 0.000 1.105 245 F CA 1.311 59.294 58.000 -0.028 0.000 1.239 245 F CB -0.331 38.647 39.000 -0.037 0.000 0.991 245 F HN -0.007 nan 8.300 nan 0.000 0.474 246 L N 0.669 121.883 121.223 -0.015 0.000 2.042 246 L HA -0.200 4.140 4.340 0.000 0.000 0.210 246 L C 2.560 179.320 176.870 -0.184 0.000 1.076 246 L CA 1.544 56.323 54.840 -0.102 0.000 0.749 246 L CB -1.113 40.964 42.059 0.029 0.000 0.893 246 L HN 0.074 nan 8.230 nan 0.000 0.432 247 R N 0.300 120.724 120.500 -0.127 0.000 2.096 247 R HA -0.177 4.163 4.340 0.000 0.000 0.229 247 R C 1.616 177.820 176.300 -0.159 0.000 1.134 247 R CA 1.871 57.904 56.100 -0.111 0.000 0.917 247 R CB -0.578 29.681 30.300 -0.068 0.000 0.832 247 R HN 0.575 nan 8.270 nan 0.000 0.430 248 E N 0.996 121.083 120.200 -0.189 0.000 2.365 248 E HA -0.010 4.340 4.350 0.000 0.000 0.188 248 E C 0.954 177.371 176.600 -0.305 0.000 1.102 248 E CA 0.536 56.819 56.400 -0.194 0.000 0.927 248 E CB 0.219 29.837 29.700 -0.136 0.000 1.073 248 E HN 0.243 nan 8.360 nan 0.000 0.467 249 S N -0.148 115.285 115.700 -0.445 0.000 2.458 249 S HA 0.226 4.696 4.470 0.000 0.000 0.223 249 S C 1.777 176.207 174.600 -0.285 0.000 1.019 249 S CA 0.367 58.226 58.200 -0.568 0.000 0.937 249 S CB 0.109 62.734 63.200 -0.959 0.000 0.788 249 S HN 0.539 nan 8.310 nan 0.000 0.511 250 G N 0.822 109.500 108.800 -0.203 0.000 2.176 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 250 G C -0.049 174.791 174.900 -0.100 0.000 0.986 250 G CA 0.119 45.145 45.100 -0.124 0.000 0.643 250 G HN 0.507 nan 8.290 nan 0.000 0.522 251 L N 0.575 121.726 121.223 -0.119 0.000 2.418 251 L HA 0.392 4.732 4.340 0.000 0.000 0.265 251 L C 1.085 177.919 176.870 -0.060 0.000 1.143 251 L CA -0.574 54.222 54.840 -0.073 0.000 0.809 251 L CB 1.017 43.042 42.059 -0.057 0.000 1.124 251 L HN 0.155 nan 8.230 nan 0.000 0.456 252 K N 2.269 122.646 120.400 -0.038 0.000 2.262 252 K HA 0.218 4.538 4.320 0.000 0.000 0.288 252 K C -0.842 175.743 176.600 -0.025 0.000 1.090 252 K CA -0.516 55.752 56.287 -0.031 0.000 0.918 252 K CB 0.537 33.024 32.500 -0.022 0.000 1.139 252 K HN 0.340 nan 8.250 nan 0.000 0.462 253 V N 6.804 126.700 119.914 -0.029 0.000 2.540 253 V HA -0.070 4.050 4.120 0.000 0.000 0.297 253 V C 1.278 177.364 176.094 -0.015 0.000 1.024 253 V CA 0.386 62.673 62.300 -0.021 0.000 1.105 253 V CB 0.585 32.393 31.823 -0.025 0.000 0.938 253 V HN 0.816 nan 8.190 nan 0.000 0.482 254 L N 4.119 125.336 121.223 -0.009 0.000 2.640 254 L HA 0.180 4.520 4.340 0.000 0.000 0.230 254 L C 0.771 177.636 176.870 -0.009 0.000 1.123 254 L CA 0.307 55.142 54.840 -0.008 0.000 0.900 254 L CB 0.290 42.346 42.059 -0.005 0.000 1.146 254 L HN 0.868 nan 8.230 nan 0.000 0.484 255 T N -4.441 110.108 114.554 -0.009 0.000 3.133 255 T HA 0.264 4.614 4.350 0.000 0.000 0.368 255 T C 0.728 175.422 174.700 -0.010 0.000 1.190 255 T CA -0.800 61.294 62.100 -0.010 0.000 1.282 255 T CB 1.051 69.912 68.868 -0.012 0.000 1.042 255 T HN -0.190 nan 8.240 nan 0.000 0.536 256 K N 1.274 121.667 120.400 -0.010 0.000 2.152 256 K HA 0.070 4.390 4.320 0.000 0.000 0.206 256 K C 0.645 177.240 176.600 -0.009 0.000 1.048 256 K CA 1.012 57.293 56.287 -0.010 0.000 0.933 256 K CB 0.057 32.551 32.500 -0.010 0.000 0.721 256 K HN 0.406 nan 8.250 nan 0.000 0.447 257 K N 0.660 121.054 120.400 -0.010 0.000 2.378 257 K HA 0.364 4.685 4.320 0.000 0.000 0.252 257 K C -2.700 173.891 176.600 -0.015 0.000 0.931 257 K CA -2.450 53.831 56.287 -0.011 0.000 0.794 257 K CB 1.929 34.424 32.500 -0.009 0.000 1.181 257 K HN -0.214 nan 8.250 nan 0.000 0.425 258 P HA 0.145 nan 4.420 nan 0.000 0.269 258 P C -0.470 176.812 177.300 -0.031 0.000 1.209 258 P CA -0.567 62.515 63.100 -0.031 0.000 0.776 258 P CB 0.418 32.093 31.700 -0.043 0.000 0.876 259 L N 2.704 123.906 121.223 -0.034 0.000 2.395 259 L HA 0.425 4.765 4.340 0.000 0.000 0.269 259 L C 0.470 177.316 176.870 -0.041 0.000 1.133 259 L CA 0.016 54.840 54.840 -0.028 0.000 0.812 259 L CB 0.748 42.795 42.059 -0.020 0.000 1.125 259 L HN 0.236 nan 8.230 nan 0.000 0.452 260 V N 0.082 119.980 119.914 -0.028 0.000 3.102 260 V HA 0.803 4.923 4.120 0.000 0.000 0.312 260 V C -2.600 173.489 176.094 -0.009 0.000 1.135 260 V CA -1.879 60.402 62.300 -0.032 0.000 1.022 260 V CB 1.406 33.213 31.823 -0.026 0.000 1.056 260 V HN 0.626 nan 8.190 nan 0.000 0.436 261 P HA 0.387 nan 4.420 nan 0.000 0.277 261 P C -0.166 177.147 177.300 0.021 0.000 1.276 261 P CA -0.242 62.872 63.100 0.023 0.000 0.788 261 P CB 0.358 32.082 31.700 0.040 0.000 1.114 262 S N -1.226 114.491 115.700 0.027 0.000 2.600 262 S HA 0.067 4.537 4.470 0.000 0.000 0.265 262 S C 1.242 175.857 174.600 0.024 0.000 1.325 262 S CA -0.267 57.947 58.200 0.023 0.000 1.002 262 S CB 0.556 63.770 63.200 0.024 0.000 0.921 262 S HN 0.550 nan 8.310 nan 0.000 0.554 263 E N 0.929 121.140 120.200 0.019 0.000 2.077 263 E HA -0.205 4.145 4.350 0.000 0.000 0.193 263 E C 1.990 178.604 176.600 0.023 0.000 0.989 263 E CA 1.374 57.786 56.400 0.020 0.000 0.800 263 E CB -0.141 29.569 29.700 0.016 0.000 0.746 263 E HN 0.781 nan 8.360 nan 0.000 0.452 264 K N 0.556 120.969 120.400 0.022 0.000 2.002 264 K HA -0.205 4.115 4.320 0.000 0.000 0.209 264 K C 1.955 178.573 176.600 0.031 0.000 1.048 264 K CA 1.760 58.061 56.287 0.023 0.000 0.930 264 K CB -0.007 32.504 32.500 0.019 0.000 0.714 264 K HN 0.112 nan 8.250 nan 0.000 0.438 265 E N 0.178 120.399 120.200 0.035 0.000 2.097 265 E HA -0.245 4.105 4.350 0.000 0.000 0.196 265 E C 1.980 178.613 176.600 0.055 0.000 1.000 265 E CA 1.174 57.603 56.400 0.048 0.000 0.804 265 E CB -0.216 29.515 29.700 0.052 0.000 0.740 265 E HN 0.455 nan 8.360 nan 0.000 0.454 266 A N 1.550 124.399 122.820 0.048 0.000 1.892 266 A HA -0.223 4.097 4.320 0.000 0.000 0.218 266 A C 2.407 180.021 177.584 0.050 0.000 1.188 266 A CA 2.113 54.181 52.037 0.052 0.000 0.631 266 A CB -0.761 18.264 19.000 0.041 0.000 0.822 266 A HN 0.325 nan 8.150 nan 0.000 0.447 267 A N -1.360 121.484 122.820 0.040 0.000 1.968 267 A HA -0.085 4.235 4.320 0.000 0.000 0.217 267 A C 2.116 179.725 177.584 0.042 0.000 1.169 267 A CA 1.392 53.450 52.037 0.036 0.000 0.638 267 A CB -0.416 18.600 19.000 0.027 0.000 0.812 267 A HN 0.672 nan 8.150 nan 0.000 0.446 268 Q N -0.259 119.569 119.800 0.047 0.000 1.917 268 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 268 Q C 0.861 176.916 176.000 0.093 0.000 0.988 268 Q CA 1.174 57.012 55.803 0.057 0.000 0.851 268 Q CB -0.148 28.622 28.738 0.052 0.000 0.916 268 Q HN 0.724 nan 8.270 nan 0.000 0.424 269 N N 1.013 119.779 118.700 0.111 0.000 2.558 269 N HA 0.104 4.844 4.740 0.000 0.000 0.233 269 N C -2.276 173.263 175.510 0.050 0.000 1.038 269 N CA -1.586 51.542 53.050 0.131 0.000 0.934 269 N CB 1.175 39.749 38.487 0.145 0.000 1.175 269 N HN -0.099 nan 8.380 nan 0.000 0.512 270 P HA -0.092 nan 4.420 nan 0.000 0.223 270 P C 0.791 178.087 177.300 -0.007 0.000 1.144 270 P CA 0.772 63.882 63.100 0.017 0.000 0.783 270 P CB 0.235 31.941 31.700 0.009 0.000 0.771 271 R N -1.304 119.149 120.500 -0.078 0.000 2.359 271 R HA 0.337 4.677 4.340 0.000 0.000 0.231 271 R C 1.257 177.545 176.300 -0.020 0.000 0.913 271 R CA 0.250 56.274 56.100 -0.127 0.000 1.075 271 R CB -0.307 29.841 30.300 -0.254 0.000 1.087 271 R HN 0.119 nan 8.270 nan 0.000 0.515 272 A N 0.605 123.482 122.820 0.096 0.000 2.211 272 A HA 0.086 4.406 4.320 0.000 0.000 0.208 272 A C 0.603 178.332 177.584 0.242 0.000 1.250 272 A CA -0.260 51.917 52.037 0.233 0.000 0.935 272 A CB 0.162 19.245 19.000 0.138 0.000 0.982 272 A HN 0.202 nan 8.150 nan 0.000 0.490 273 R N -0.329 120.271 120.500 0.166 0.000 2.623 273 R HA 0.398 4.738 4.340 0.000 0.000 0.271 273 R C 0.603 177.009 176.300 0.177 0.000 1.043 273 R CA 0.690 56.869 56.100 0.131 0.000 1.083 273 R CB 0.167 30.523 30.300 0.095 0.000 0.974 273 R HN 0.464 nan 8.270 nan 0.000 0.436 274 S N 0.207 115.964 115.700 0.095 0.000 2.427 274 S HA -0.223 4.247 4.470 0.000 0.000 0.253 274 S C 0.419 174.966 174.600 -0.089 0.000 1.246 274 S CA 0.711 58.950 58.200 0.064 0.000 1.421 274 S CB -1.379 61.913 63.200 0.153 0.000 1.769 274 S HN 1.211 nan 8.310 nan 0.000 0.620 275 A N 1.226 123.923 122.820 -0.206 0.000 2.561 275 A HA 0.451 4.772 4.320 0.000 0.000 0.234 275 A C 0.306 177.637 177.584 -0.422 0.000 1.055 275 A CA 0.888 52.477 52.037 -0.747 0.000 0.756 275 A CB 0.139 18.839 19.000 -0.501 0.000 0.986 275 A HN 0.560 nan 8.150 nan 0.000 0.505 276 K N 1.869 121.987 120.400 -0.470 0.000 2.690 276 K HA 0.361 4.681 4.320 0.000 0.000 0.243 276 K C -1.385 175.093 176.600 -0.202 0.000 0.982 276 K CA -0.164 55.979 56.287 -0.240 0.000 0.955 276 K CB 1.722 34.120 32.500 -0.171 0.000 1.185 276 K HN 0.654 nan 8.250 nan 0.000 0.467 277 L N 3.807 124.947 121.223 -0.138 0.000 2.276 277 L HA 0.435 4.775 4.340 0.000 0.000 0.286 277 L C -0.706 176.132 176.870 -0.054 0.000 1.061 277 L CA -0.218 54.568 54.840 -0.091 0.000 0.807 277 L CB 0.409 42.430 42.059 -0.063 0.000 1.177 277 L HN 0.521 nan 8.230 nan 0.000 0.429 278 R N 4.074 124.550 120.500 -0.039 0.000 2.807 278 R HA 0.903 5.243 4.340 0.000 0.000 0.276 278 R C -1.387 174.910 176.300 -0.005 0.000 0.979 278 R CA -0.879 55.211 56.100 -0.017 0.000 0.928 278 R CB 2.089 32.386 30.300 -0.006 0.000 1.191 278 R HN 0.689 nan 8.270 nan 0.000 0.471 279 A N 0.765 123.586 122.820 0.001 0.000 2.572 279 A HA 0.872 5.192 4.320 0.000 0.000 0.295 279 A C -1.661 175.929 177.584 0.010 0.000 1.072 279 A CA -0.531 51.511 52.037 0.007 0.000 0.691 279 A CB 2.078 21.078 19.000 -0.001 0.000 1.291 279 A HN 0.758 nan 8.150 nan 0.000 0.404 280 A N 0.513 123.343 122.820 0.016 0.000 2.566 280 A HA 0.855 5.175 4.320 0.000 0.000 0.292 280 A C -0.812 176.777 177.584 0.009 0.000 1.112 280 A CA -0.233 51.810 52.037 0.009 0.000 0.707 280 A CB 1.439 20.447 19.000 0.014 0.000 1.302 280 A HN 1.068 nan 8.150 nan 0.000 0.409 281 E N 0.960 121.160 120.200 0.000 0.000 2.266 281 E HA 0.470 4.820 4.350 0.000 0.000 0.268 281 E C -0.920 175.677 176.600 -0.006 0.000 0.879 281 E CA -0.675 55.726 56.400 0.002 0.000 0.762 281 E CB 1.519 31.220 29.700 0.002 0.000 1.199 281 E HN 0.563 nan 8.360 nan 0.000 0.422 282 K N 2.917 123.315 120.400 -0.004 0.000 2.249 282 K HA 0.164 4.484 4.320 0.000 0.000 0.280 282 K C -0.497 176.096 176.600 -0.012 0.000 1.033 282 K CA -0.176 56.105 56.287 -0.011 0.000 0.946 282 K CB 0.918 33.411 32.500 -0.011 0.000 1.005 282 K HN 0.507 nan 8.250 nan 0.000 0.469 283 E N 1.208 121.398 120.200 -0.017 0.000 2.259 283 E HA 0.725 5.075 4.350 0.000 0.000 0.257 283 E C -0.886 175.705 176.600 -0.015 0.000 0.998 283 E CA -1.058 55.333 56.400 -0.016 0.000 0.866 283 E CB 1.721 31.410 29.700 -0.019 0.000 1.220 283 E HN 0.729 nan 8.360 nan 0.000 0.415 284 A N 0.000 122.812 122.820 -0.013 0.000 2.254 284 A HA 0.000 4.320 4.320 0.000 0.000 0.244 284 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 284 A CB 0.000 18.992 19.000 -0.012 0.000 0.831 284 A HN 0.000 nan 8.150 nan 0.000 0.486