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 2vrc_1_C DATA FIRST_RESID 1 DATA SEQUENCE FSIAVTGATG QLGGLVIQHL XAAVPASQII AIVRNVEKAS TLADQGVEVR DATA SEQUENCE HGDYNQPESL QKAFAGVSKL LFISGPHYDN TLLIVQHANV VKAARDAGVK DATA SEQUENCE HIAYTGYAFA EESIIPLAHV HLATEYAIRT TNIPYTFLRN ALYTDFFVNE DATA SEQUENCE GLRASTESGA IVTNAGSGIV NSVTRNELAL AAATVLTEEG HENKTYNLVS DATA SEQUENCE NQPWTFDELA QILSEVSGKK VVHQPVSFEE EKNFXVNAGV PEPFAEITAA DATA SEQUENCE IYDAISKGEA SKTSDDLQKL IGSLTPLKET VKQAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.807 175.800 0.012 0.000 0.967 1 F CA 0.000 58.006 58.000 0.010 0.000 1.383 1 F CB 0.000 39.004 39.000 0.007 0.000 1.145 2 S N 4.804 119.819 115.700 -1.142 0.000 2.556 2 S HA 0.776 5.258 4.470 0.020 0.000 0.280 2 S C -1.751 172.391 174.600 -0.763 0.000 1.141 2 S CA -0.824 56.927 58.200 -0.748 0.000 0.883 2 S CB 1.329 64.346 63.200 -0.304 0.000 1.103 2 S HN 0.730 nan 8.310 nan 0.000 0.453 3 I N 2.119 122.403 120.570 -0.477 0.000 2.406 3 I HA 0.726 4.908 4.170 0.020 0.000 0.290 3 I C 0.271 176.310 176.117 -0.130 0.000 0.999 3 I CA -0.685 60.458 61.300 -0.261 0.000 1.124 3 I CB 1.778 39.684 38.000 -0.156 0.000 1.289 3 I HN 0.977 nan 8.210 nan 0.000 0.441 4 A N 6.065 128.831 122.820 -0.091 0.000 2.320 4 A HA 0.892 5.224 4.320 0.020 0.000 0.334 4 A C -0.827 176.763 177.584 0.010 0.000 1.147 4 A CA -0.532 51.487 52.037 -0.029 0.000 0.820 4 A CB 1.478 20.466 19.000 -0.019 0.000 1.218 4 A HN 0.441 nan 8.150 nan 0.000 0.482 5 V N 2.133 122.080 119.914 0.054 0.000 2.447 5 V HA 0.392 4.524 4.120 0.020 0.000 0.292 5 V C 0.542 176.719 176.094 0.138 0.000 1.021 5 V CA -0.189 62.164 62.300 0.088 0.000 0.850 5 V CB 1.300 33.165 31.823 0.069 0.000 1.005 5 V HN 1.176 nan 8.190 nan 0.000 0.426 6 T N 0.860 115.537 114.554 0.206 0.000 2.726 6 T HA 0.480 4.842 4.350 0.020 0.000 0.294 6 T C 1.336 176.168 174.700 0.221 0.000 1.013 6 T CA 0.456 62.727 62.100 0.285 0.000 0.996 6 T CB 1.060 70.216 68.868 0.480 0.000 1.016 6 T HN 2.022 nan 8.240 nan 0.000 0.529 7 G N -0.136 108.774 108.800 0.182 0.000 2.269 7 G HA2 -0.156 3.816 3.960 0.020 0.000 0.277 7 G HA3 -0.156 3.816 3.960 0.020 0.000 0.277 7 G C 0.953 175.892 174.900 0.064 0.000 1.008 7 G CA 0.361 45.518 45.100 0.094 0.000 0.774 7 G HN 1.536 nan 8.290 nan 0.000 0.511 8 A N -0.573 122.286 122.820 0.065 0.000 2.216 8 A HA 0.291 4.623 4.320 0.020 0.000 0.214 8 A C 2.380 179.978 177.584 0.024 0.000 1.160 8 A CA 2.331 54.397 52.037 0.047 0.000 0.725 8 A CB -0.386 18.645 19.000 0.051 0.000 0.784 8 A HN 1.377 nan 8.150 nan 0.000 0.472 9 T N -3.677 110.885 114.554 0.014 0.000 3.022 9 T HA 0.375 4.737 4.350 0.020 0.000 0.250 9 T C 1.052 175.747 174.700 -0.007 0.000 1.060 9 T CA 0.368 62.469 62.100 0.001 0.000 1.013 9 T CB 0.001 68.867 68.868 -0.002 0.000 0.982 9 T HN 0.356 nan 8.240 nan 0.000 0.508 10 G N 0.704 109.502 108.800 -0.004 0.000 2.651 10 G HA2 0.305 4.277 3.960 0.020 0.000 0.260 10 G HA3 0.305 4.277 3.960 0.020 0.000 0.260 10 G C 0.526 175.416 174.900 -0.016 0.000 1.216 10 G CA -0.501 44.593 45.100 -0.009 0.000 0.913 10 G HN 0.337 nan 8.290 nan 0.000 0.535 11 Q N -0.953 118.828 119.800 -0.032 0.000 2.050 11 Q HA -0.132 4.220 4.340 0.020 0.000 0.202 11 Q C 2.504 178.465 176.000 -0.065 0.000 0.980 11 Q CA 1.107 56.876 55.803 -0.058 0.000 0.840 11 Q CB -0.230 28.455 28.738 -0.089 0.000 0.898 11 Q HN 0.458 nan 8.270 nan 0.000 0.424 12 L N 0.428 121.610 121.223 -0.068 0.000 1.973 12 L HA -0.055 4.297 4.340 0.020 0.000 0.208 12 L C 2.188 179.063 176.870 0.009 0.000 1.073 12 L CA 2.422 57.235 54.840 -0.044 0.000 0.746 12 L CB -1.275 40.777 42.059 -0.012 0.000 0.891 12 L HN 0.207 nan 8.230 nan 0.000 0.433 13 G N -0.844 107.975 108.800 0.031 0.000 2.624 13 G HA2 -0.374 3.598 3.960 0.020 0.000 0.221 13 G HA3 -0.374 3.598 3.960 0.020 0.000 0.221 13 G C 1.534 176.450 174.900 0.026 0.000 1.169 13 G CA 1.015 46.142 45.100 0.045 0.000 0.771 13 G HN 0.674 nan 8.290 nan 0.000 0.598 14 G N 0.545 109.348 108.800 0.006 0.000 2.440 14 G HA2 -0.159 3.813 3.960 0.020 0.000 0.218 14 G HA3 -0.159 3.813 3.960 0.020 0.000 0.218 14 G C 1.829 176.716 174.900 -0.022 0.000 1.154 14 G CA 0.922 46.017 45.100 -0.009 0.000 0.767 14 G HN 0.458 nan 8.290 nan 0.000 0.552 15 L N 0.027 121.240 121.223 -0.017 0.000 2.131 15 L HA -0.003 4.349 4.340 0.020 0.000 0.206 15 L C 2.971 179.863 176.870 0.037 0.000 1.087 15 L CA 0.083 54.907 54.840 -0.027 0.000 0.767 15 L CB -0.317 41.747 42.059 0.008 0.000 0.917 15 L HN 0.075 nan 8.230 nan 0.000 0.441 16 V N 0.515 120.479 119.914 0.083 0.000 2.287 16 V HA -0.328 3.804 4.120 0.020 0.000 0.248 16 V C 2.328 178.468 176.094 0.077 0.000 1.053 16 V CA 1.957 64.325 62.300 0.113 0.000 1.027 16 V CB -0.351 31.518 31.823 0.076 0.000 0.646 16 V HN 0.338 nan 8.190 nan 0.000 0.447 17 I N -0.310 120.279 120.570 0.032 0.000 2.315 17 I HA -0.216 3.966 4.170 0.020 0.000 0.248 17 I C 2.706 178.815 176.117 -0.013 0.000 1.117 17 I CA 1.085 62.395 61.300 0.015 0.000 1.404 17 I CB -0.564 37.441 38.000 0.008 0.000 1.071 17 I HN 0.364 nan 8.210 nan 0.000 0.419 18 Q N 0.273 120.031 119.800 -0.069 0.000 2.061 18 Q HA -0.214 4.138 4.340 0.020 0.000 0.204 18 Q C 2.166 178.077 176.000 -0.150 0.000 0.984 18 Q CA 1.599 57.317 55.803 -0.142 0.000 0.846 18 Q CB -0.804 27.794 28.738 -0.234 0.000 0.902 18 Q HN 0.623 nan 8.270 nan 0.000 0.421 19 H N -0.287 118.781 119.070 -0.002 0.000 2.423 19 H HA -0.009 4.559 4.556 0.020 0.000 0.297 19 H C 1.013 176.342 175.328 0.003 0.000 1.075 19 H CA 0.214 56.260 56.048 -0.002 0.000 1.342 19 H CB -0.079 29.679 29.762 -0.007 0.000 1.395 19 H HN 0.084 nan 8.280 nan 0.000 0.530 23 A N -0.309 122.539 122.820 0.047 0.000 2.192 23 A HA 0.620 4.952 4.320 0.020 0.000 0.208 23 A C 0.700 178.313 177.584 0.048 0.000 1.220 23 A CA 1.262 53.326 52.037 0.044 0.000 0.900 23 A CB 0.053 19.082 19.000 0.048 0.000 0.937 23 A HN 1.708 nan 8.150 nan 0.000 0.487 24 V N -3.570 116.378 119.914 0.057 0.000 3.087 24 V HA 0.660 4.792 4.120 0.020 0.000 0.306 24 V C -3.467 172.663 176.094 0.060 0.000 1.187 24 V CA -2.475 59.869 62.300 0.073 0.000 0.999 24 V CB 1.206 33.102 31.823 0.122 0.000 1.049 24 V HN 0.052 nan 8.190 nan 0.000 0.431 25 P HA 0.413 nan 4.420 nan 0.000 0.271 25 P C 0.876 178.200 177.300 0.040 0.000 1.218 25 P CA 0.368 63.495 63.100 0.045 0.000 0.780 25 P CB 1.177 32.904 31.700 0.046 0.000 0.901 26 A N 2.349 125.185 122.820 0.027 0.000 1.978 26 A HA -0.199 4.133 4.320 0.020 0.000 0.220 26 A C 2.052 179.647 177.584 0.017 0.000 1.170 26 A CA 2.152 54.201 52.037 0.019 0.000 0.636 26 A CB -1.626 17.382 19.000 0.013 0.000 0.810 26 A HN 0.633 nan 8.150 nan 0.000 0.448 27 S N -0.708 115.005 115.700 0.022 0.000 2.500 27 S HA -0.153 4.329 4.470 0.020 0.000 0.239 27 S C 1.487 176.095 174.600 0.014 0.000 0.989 27 S CA 1.191 59.402 58.200 0.019 0.000 0.951 27 S CB -0.344 62.871 63.200 0.025 0.000 0.759 27 S HN 0.706 nan 8.310 nan 0.000 0.523 28 Q N 0.098 119.911 119.800 0.020 0.000 2.360 28 Q HA 0.375 4.727 4.340 0.020 0.000 0.202 28 Q C -0.396 175.568 176.000 -0.060 0.000 0.915 28 Q CA 0.190 55.990 55.803 -0.004 0.000 0.943 28 Q CB 0.233 29.023 28.738 0.086 0.000 1.064 28 Q HN 0.619 nan 8.270 nan 0.000 0.511 29 I N 1.141 121.695 120.570 -0.027 0.000 2.389 29 I HA 0.306 4.488 4.170 0.020 0.000 0.288 29 I C -0.654 175.452 176.117 -0.018 0.000 0.999 29 I CA -0.797 60.486 61.300 -0.028 0.000 1.129 29 I CB 1.551 39.550 38.000 -0.002 0.000 1.288 29 I HN -0.102 nan 8.210 nan 0.000 0.444 30 I N 5.850 126.406 120.570 -0.022 0.000 2.336 30 I HA 0.494 4.676 4.170 0.020 0.000 0.292 30 I C 0.330 176.464 176.117 0.028 0.000 0.991 30 I CA -0.053 61.251 61.300 0.005 0.000 1.227 30 I CB 1.642 39.647 38.000 0.008 0.000 1.366 30 I HN 0.608 nan 8.210 nan 0.000 0.466 31 A N 7.871 130.713 122.820 0.037 0.000 2.260 31 A HA 0.770 5.102 4.320 0.020 0.000 0.314 31 A C -0.406 177.216 177.584 0.064 0.000 1.257 31 A CA -0.418 51.648 52.037 0.049 0.000 0.871 31 A CB 0.194 19.216 19.000 0.036 0.000 1.166 31 A HN 0.664 nan 8.150 nan 0.000 0.522 32 I N 3.453 124.075 120.570 0.088 0.000 2.354 32 I HA 0.533 4.715 4.170 0.020 0.000 0.292 32 I C -0.321 175.835 176.117 0.065 0.000 0.989 32 I CA -0.689 60.667 61.300 0.094 0.000 1.188 32 I CB 1.738 39.843 38.000 0.175 0.000 1.342 32 I HN 0.544 nan 8.210 nan 0.000 0.457 33 V N 2.656 122.581 119.914 0.018 0.000 3.087 33 V HA 0.510 4.642 4.120 0.020 0.000 0.306 33 V C 0.435 176.501 176.094 -0.046 0.000 1.187 33 V CA -0.924 61.377 62.300 0.001 0.000 0.999 33 V CB 2.031 33.873 31.823 0.032 0.000 1.049 33 V HN 0.782 nan 8.190 nan 0.000 0.431 34 R N 1.200 121.676 120.500 -0.039 0.000 2.066 34 R HA 0.090 4.442 4.340 0.020 0.000 0.232 34 R C 0.795 177.190 176.300 0.158 0.000 1.131 34 R CA 1.430 57.526 56.100 -0.005 0.000 0.955 34 R CB 0.103 30.387 30.300 -0.027 0.000 0.851 34 R HN 0.879 nan 8.270 nan 0.000 0.432 35 N N -0.157 118.601 118.700 0.097 0.000 2.417 35 N HA 0.036 4.788 4.740 0.020 0.000 0.274 35 N C 0.009 175.568 175.510 0.081 0.000 0.987 35 N CA -0.061 53.044 53.050 0.091 0.000 0.912 35 N CB 2.166 40.677 38.487 0.039 0.000 1.177 35 N HN -0.039 nan 8.380 nan 0.000 0.490 36 V N 3.748 123.712 119.914 0.084 0.000 2.878 36 V HA -0.015 4.117 4.120 0.020 0.000 0.250 36 V C 1.262 177.374 176.094 0.031 0.000 1.075 36 V CA 1.498 63.837 62.300 0.064 0.000 1.096 36 V CB 0.016 31.879 31.823 0.067 0.000 0.724 36 V HN 0.596 nan 8.190 nan 0.000 0.467 37 E N 0.136 120.347 120.200 0.018 0.000 2.112 37 E HA -0.069 4.293 4.350 0.020 0.000 0.190 37 E C 1.728 178.333 176.600 0.009 0.000 0.979 37 E CA 0.625 57.030 56.400 0.009 0.000 0.814 37 E CB -0.159 29.542 29.700 0.001 0.000 0.762 37 E HN 0.414 nan 8.360 nan 0.000 0.460 38 K N 0.148 120.554 120.400 0.011 0.000 2.914 38 K HA 0.143 4.475 4.320 0.020 0.000 0.246 38 K C 0.179 176.783 176.600 0.007 0.000 0.949 38 K CA 0.427 56.718 56.287 0.006 0.000 1.136 38 K CB 0.134 32.637 32.500 0.004 0.000 0.976 38 K HN 0.064 nan 8.250 nan 0.000 0.473 39 A N -0.187 122.639 122.820 0.010 0.000 2.554 39 A HA 0.021 4.353 4.320 0.020 0.000 0.266 39 A C 1.396 178.985 177.584 0.009 0.000 0.938 39 A CA -0.252 51.791 52.037 0.010 0.000 1.045 39 A CB -0.049 18.962 19.000 0.018 0.000 1.198 39 A HN 0.244 nan 8.150 nan 0.000 0.528 40 S N -0.514 115.190 115.700 0.006 0.000 2.400 40 S HA -0.201 4.281 4.470 0.020 0.000 0.232 40 S C 1.904 176.506 174.600 0.002 0.000 1.025 40 S CA 2.288 60.491 58.200 0.005 0.000 0.993 40 S CB -0.961 62.241 63.200 0.002 0.000 0.808 40 S HN 0.693 nan 8.310 nan 0.000 0.478 41 T N 1.231 115.785 114.554 0.000 0.000 2.833 41 T HA 0.062 4.424 4.350 0.020 0.000 0.269 41 T C 1.602 176.301 174.700 -0.002 0.000 1.054 41 T CA 1.313 63.411 62.100 -0.003 0.000 1.135 41 T CB -0.569 68.295 68.868 -0.006 0.000 0.869 41 T HN 0.458 nan 8.240 nan 0.000 0.466 42 L N 0.331 121.554 121.223 0.001 0.000 2.131 42 L HA 0.192 4.544 4.340 0.020 0.000 0.206 42 L C 3.110 179.983 176.870 0.005 0.000 1.087 42 L CA 1.011 55.852 54.840 0.002 0.000 0.767 42 L CB -0.552 41.511 42.059 0.006 0.000 0.917 42 L HN 0.291 nan 8.230 nan 0.000 0.441 43 A N -0.196 122.628 122.820 0.007 0.000 1.972 43 A HA -0.231 4.101 4.320 0.020 0.000 0.219 43 A C 1.881 179.468 177.584 0.005 0.000 1.169 43 A CA 1.847 53.889 52.037 0.008 0.000 0.635 43 A CB -0.486 18.520 19.000 0.009 0.000 0.810 43 A HN 0.358 nan 8.150 nan 0.000 0.446 44 D N -0.142 120.259 120.400 0.003 0.000 2.123 44 D HA -0.169 4.483 4.640 0.020 0.000 0.196 44 D C 1.812 178.113 176.300 0.001 0.000 0.992 44 D CA 1.464 55.465 54.000 0.001 0.000 0.833 44 D CB -0.428 40.371 40.800 -0.001 0.000 0.954 44 D HN 0.632 nan 8.370 nan 0.000 0.455 45 Q N -0.594 119.206 119.800 0.000 0.000 2.515 45 Q HA 0.175 4.527 4.340 0.020 0.000 0.212 45 Q C 1.009 177.011 176.000 0.003 0.000 0.970 45 Q CA 0.589 56.392 55.803 -0.000 0.000 0.941 45 Q CB 0.329 29.065 28.738 -0.003 0.000 0.998 45 Q HN 0.348 nan 8.270 nan 0.000 0.518 46 G N -0.078 108.725 108.800 0.005 0.000 2.132 46 G HA2 -0.227 3.745 3.960 0.020 0.000 0.234 46 G HA3 -0.227 3.745 3.960 0.020 0.000 0.234 46 G C -0.076 174.830 174.900 0.009 0.000 0.989 46 G CA -0.156 44.949 45.100 0.008 0.000 0.676 46 G HN 0.212 nan 8.290 nan 0.000 0.522 47 V N 0.995 120.914 119.914 0.008 0.000 2.432 47 V HA 0.347 4.479 4.120 0.020 0.000 0.275 47 V C 0.925 177.026 176.094 0.012 0.000 1.043 47 V CA -0.484 61.822 62.300 0.009 0.000 0.925 47 V CB 1.698 33.526 31.823 0.009 0.000 0.985 47 V HN 0.439 nan 8.190 nan 0.000 0.466 48 E N 4.026 124.233 120.200 0.012 0.000 2.406 48 E HA 0.162 4.524 4.350 0.020 0.000 0.258 48 E C -0.878 175.735 176.600 0.023 0.000 1.043 48 E CA -0.209 56.200 56.400 0.015 0.000 0.929 48 E CB 0.828 30.535 29.700 0.012 0.000 0.969 48 E HN 0.494 nan 8.360 nan 0.000 0.462 49 V N 5.587 125.517 119.914 0.027 0.000 2.472 49 V HA 0.419 4.551 4.120 0.020 0.000 0.290 49 V C 0.143 176.264 176.094 0.046 0.000 1.037 49 V CA -0.403 61.918 62.300 0.036 0.000 0.908 49 V CB 1.569 33.412 31.823 0.034 0.000 0.985 49 V HN 0.685 nan 8.190 nan 0.000 0.454 50 R N 1.503 122.038 120.500 0.057 0.000 2.807 50 R HA 0.427 4.779 4.340 0.020 0.000 0.276 50 R C -0.583 175.770 176.300 0.090 0.000 0.979 50 R CA -0.768 55.374 56.100 0.070 0.000 0.928 50 R CB 1.604 31.940 30.300 0.060 0.000 1.191 50 R HN 0.843 nan 8.270 nan 0.000 0.471 51 H N 0.731 119.805 119.070 0.008 0.000 2.646 51 H HA 0.445 5.013 4.556 0.020 0.000 0.325 51 H C -0.895 174.427 175.328 -0.010 0.000 1.075 51 H CA 0.049 56.099 56.048 0.002 0.000 1.421 51 H CB 1.156 30.914 29.762 -0.007 0.000 1.461 51 H HN 0.787 nan 8.280 nan 0.000 0.525 52 G N 4.175 112.638 108.800 -0.561 0.000 2.739 52 G HA2 0.178 4.150 3.960 0.020 0.000 0.292 52 G HA3 0.178 4.150 3.960 0.020 0.000 0.292 52 G C -1.764 172.886 174.900 -0.418 0.000 1.444 52 G CA -0.655 44.175 45.100 -0.449 0.000 1.144 52 G HN 0.638 nan 8.290 nan 0.000 0.550 53 D N 1.364 121.576 120.400 -0.314 0.000 2.502 53 D HA 0.290 4.942 4.640 0.020 0.000 0.249 53 D C 0.294 176.656 176.300 0.104 0.000 1.092 53 D CA -0.762 53.182 54.000 -0.095 0.000 0.839 53 D CB 1.293 42.056 40.800 -0.060 0.000 1.264 53 D HN 0.217 nan 8.370 nan 0.000 0.511 54 Y N 2.096 122.366 120.300 -0.050 0.000 2.483 54 Y HA -0.045 4.516 4.550 0.019 0.000 0.291 54 Y C 1.686 177.580 175.900 -0.010 0.000 1.143 54 Y CA 0.538 58.630 58.100 -0.014 0.000 1.289 54 Y CB -0.461 38.047 38.460 0.080 0.000 0.983 54 Y HN 0.465 nan 8.280 nan 0.000 0.556 55 N N 0.419 119.205 118.700 0.142 0.000 2.461 55 N HA -0.042 4.710 4.740 0.020 0.000 0.188 55 N C -0.234 175.301 175.510 0.041 0.000 1.134 55 N CA 0.465 53.559 53.050 0.074 0.000 0.878 55 N CB 0.096 38.615 38.487 0.054 0.000 0.972 55 N HN 0.496 nan 8.380 nan 0.000 0.456 56 Q N 0.218 120.036 119.800 0.030 0.000 2.558 56 Q HA 0.269 4.621 4.340 0.020 0.000 0.252 56 Q C -2.033 173.944 176.000 -0.039 0.000 1.015 56 Q CA -1.696 54.111 55.803 0.006 0.000 0.720 56 Q CB 1.891 30.648 28.738 0.032 0.000 1.215 56 Q HN -0.053 nan 8.270 nan 0.000 0.500 57 P HA -0.264 nan 4.420 nan 0.000 0.217 57 P C 1.012 178.257 177.300 -0.093 0.000 1.151 57 P CA 1.398 64.452 63.100 -0.077 0.000 0.849 57 P CB 0.432 32.104 31.700 -0.047 0.000 0.787 58 E N -0.561 119.604 120.200 -0.058 0.000 2.107 58 E HA -0.139 4.223 4.350 0.020 0.000 0.191 58 E C 2.101 178.662 176.600 -0.065 0.000 0.982 58 E CA 1.313 57.682 56.400 -0.052 0.000 0.809 58 E CB -0.244 29.442 29.700 -0.023 0.000 0.756 58 E HN 0.227 nan 8.360 nan 0.000 0.459 59 S N 0.403 116.070 115.700 -0.055 0.000 2.370 59 S HA -0.170 4.312 4.470 0.020 0.000 0.226 59 S C 2.003 176.486 174.600 -0.195 0.000 1.033 59 S CA 0.994 59.162 58.200 -0.054 0.000 1.011 59 S CB -0.517 62.677 63.200 -0.010 0.000 0.852 59 S HN 0.284 nan 8.310 nan 0.000 0.457 60 L N 0.785 121.821 121.223 -0.311 0.000 2.109 60 L HA -0.044 4.308 4.340 0.020 0.000 0.207 60 L C 3.178 179.690 176.870 -0.597 0.000 1.086 60 L CA 1.230 55.678 54.840 -0.654 0.000 0.760 60 L CB -0.731 40.891 42.059 -0.729 0.000 0.910 60 L HN 0.380 nan 8.230 nan 0.000 0.437 61 Q N 0.463 120.092 119.800 -0.286 0.000 2.077 61 Q HA -0.261 4.091 4.340 0.020 0.000 0.206 61 Q C 2.254 178.198 176.000 -0.093 0.000 0.989 61 Q CA 1.830 57.551 55.803 -0.137 0.000 0.853 61 Q CB -0.037 28.657 28.738 -0.073 0.000 0.907 61 Q HN 0.495 nan 8.270 nan 0.000 0.418 62 K N -0.143 120.200 120.400 -0.096 0.000 2.031 62 K HA -0.052 4.280 4.320 0.020 0.000 0.205 62 K C 2.125 178.703 176.600 -0.036 0.000 1.049 62 K CA 0.892 57.153 56.287 -0.043 0.000 0.939 62 K CB -0.171 32.316 32.500 -0.022 0.000 0.717 62 K HN 0.118 nan 8.250 nan 0.000 0.438 63 A N 1.205 123.959 122.820 -0.110 0.000 1.917 63 A HA -0.175 4.157 4.320 0.020 0.000 0.219 63 A C 1.720 179.387 177.584 0.138 0.000 1.182 63 A CA 1.597 53.599 52.037 -0.058 0.000 0.633 63 A CB -0.613 18.270 19.000 -0.195 0.000 0.819 63 A HN 0.213 nan 8.150 nan 0.000 0.448 64 F N -0.149 119.782 119.950 -0.031 0.000 2.789 64 F HA 0.400 4.939 4.527 0.020 0.000 0.300 64 F C 1.581 177.365 175.800 -0.027 0.000 1.132 64 F CA -0.652 57.326 58.000 -0.037 0.000 1.404 64 F CB -1.248 37.718 39.000 -0.056 0.000 1.114 64 F HN 0.179 nan 8.300 nan 0.000 0.584 65 A N 0.260 123.167 122.820 0.145 0.000 2.548 65 A HA 0.388 4.720 4.320 0.020 0.000 0.247 65 A C 1.645 179.266 177.584 0.063 0.000 1.067 65 A CA 0.923 53.009 52.037 0.082 0.000 0.757 65 A CB -0.773 18.255 19.000 0.047 0.000 0.996 65 A HN 0.915 nan 8.150 nan 0.000 0.504 66 G N 0.840 109.668 108.800 0.046 0.000 2.234 66 G HA2 -0.127 3.845 3.960 0.020 0.000 0.260 66 G HA3 -0.127 3.845 3.960 0.020 0.000 0.260 66 G C 0.723 175.621 174.900 -0.002 0.000 0.987 66 G CA 0.647 45.761 45.100 0.024 0.000 0.625 66 G HN 2.382 nan 8.290 nan 0.000 0.532 67 V N 0.893 120.805 119.914 -0.004 0.000 2.655 67 V HA 0.651 4.783 4.120 0.020 0.000 0.300 67 V C 1.309 177.364 176.094 -0.066 0.000 1.044 67 V CA 1.405 63.666 62.300 -0.065 0.000 1.095 67 V CB 1.324 33.097 31.823 -0.082 0.000 0.952 67 V HN 0.506 nan 8.190 nan 0.000 0.485 68 S N 4.679 120.310 115.700 -0.115 0.000 2.341 68 S HA 0.180 4.662 4.470 0.020 0.000 0.216 68 S C 0.574 175.171 174.600 -0.004 0.000 1.034 68 S CA 0.718 58.901 58.200 -0.028 0.000 0.964 68 S CB -0.100 63.110 63.200 0.016 0.000 0.882 68 S HN 0.840 nan 8.310 nan 0.000 0.469 69 K N 0.992 121.347 120.400 -0.075 0.000 2.292 69 K HA 0.556 4.888 4.320 0.020 0.000 0.257 69 K C -1.638 174.923 176.600 -0.064 0.000 0.940 69 K CA -0.575 55.700 56.287 -0.020 0.000 0.811 69 K CB 2.142 34.626 32.500 -0.026 0.000 1.120 69 K HN 0.045 nan 8.250 nan 0.000 0.428 70 L N 3.895 125.102 121.223 -0.027 0.000 2.356 70 L HA 0.411 4.763 4.340 0.020 0.000 0.277 70 L C -1.564 175.329 176.870 0.039 0.000 0.996 70 L CA -0.874 53.916 54.840 -0.083 0.000 0.822 70 L CB 1.428 43.323 42.059 -0.274 0.000 1.256 70 L HN 0.528 nan 8.230 nan 0.000 0.413 71 L N 6.104 127.361 121.223 0.057 0.000 2.264 71 L HA 0.437 4.789 4.340 0.020 0.000 0.287 71 L C -1.163 175.843 176.870 0.227 0.000 1.039 71 L CA -0.046 54.877 54.840 0.138 0.000 0.829 71 L CB 0.587 42.707 42.059 0.102 0.000 1.211 71 L HN 0.590 nan 8.230 nan 0.000 0.427 72 F N 7.176 127.183 119.950 0.094 0.000 2.377 72 F HA 0.427 4.968 4.527 0.023 0.000 0.360 72 F C -0.145 175.774 175.800 0.199 0.000 1.147 72 F CA -1.554 56.527 58.000 0.134 0.000 1.170 72 F CB -0.192 38.883 39.000 0.126 0.000 1.339 72 F HN 0.303 nan 8.300 nan 0.000 0.552 73 I N 4.950 125.794 120.570 0.456 0.000 2.441 73 I HA 0.060 4.242 4.170 0.020 0.000 0.287 73 I C 0.860 177.162 176.117 0.309 0.000 1.049 73 I CA -0.447 60.998 61.300 0.242 0.000 1.381 73 I CB 1.005 39.132 38.000 0.211 0.000 1.409 73 I HN 0.606 nan 8.210 nan 0.000 0.523 74 S N 5.070 120.821 115.700 0.085 0.000 2.573 74 S HA 0.226 4.708 4.470 0.020 0.000 0.277 74 S C 0.409 175.272 174.600 0.437 0.000 1.346 74 S CA -0.510 57.830 58.200 0.234 0.000 1.034 74 S CB 1.076 64.429 63.200 0.256 0.000 0.879 74 S HN 0.775 nan 8.310 nan 0.000 0.528 75 G N 2.129 111.365 108.800 0.726 0.000 2.527 75 G HA2 0.470 4.442 3.960 0.020 0.000 0.248 75 G HA3 0.470 4.442 3.960 0.020 0.000 0.248 75 G C -1.835 173.189 174.900 0.208 0.000 1.231 75 G CA -1.291 44.073 45.100 0.440 0.000 0.838 75 G HN 0.680 nan 8.290 nan 0.000 0.570 76 P HA 0.063 nan 4.420 nan 0.000 0.245 76 P C 0.492 177.706 177.300 -0.143 0.000 1.199 76 P CA -0.038 63.043 63.100 -0.031 0.000 0.807 76 P CB 0.187 31.832 31.700 -0.093 0.000 1.002 77 H N -1.072 117.904 119.070 -0.158 0.000 3.058 77 H HA -0.096 4.472 4.556 0.019 0.000 0.347 77 H C 0.643 175.893 175.328 -0.131 0.000 1.087 77 H CA 0.613 56.542 56.048 -0.197 0.000 1.375 77 H CB 0.460 30.176 29.762 -0.077 0.000 1.312 77 H HN -0.056 nan 8.280 nan 0.000 0.607 78 Y N -0.002 120.387 120.300 0.148 0.000 2.517 78 Y HA -0.019 4.544 4.550 0.021 0.000 0.281 78 Y C 0.902 176.900 175.900 0.163 0.000 1.125 78 Y CA 0.334 58.508 58.100 0.124 0.000 1.283 78 Y CB 0.042 38.536 38.460 0.058 0.000 1.042 78 Y HN 0.589 nan 8.280 nan 0.000 0.547 79 D N 0.719 121.380 120.400 0.435 0.000 2.402 79 D HA 0.002 4.654 4.640 0.020 0.000 0.235 79 D C 0.708 177.038 176.300 0.050 0.000 1.226 79 D CA 0.154 54.260 54.000 0.177 0.000 0.918 79 D CB 0.158 41.000 40.800 0.071 0.000 1.043 79 D HN 0.084 nan 8.370 nan 0.000 0.506 80 N N 2.074 120.796 118.700 0.037 0.000 2.149 80 N HA -0.141 4.611 4.740 0.020 0.000 0.188 80 N C 1.355 176.832 175.510 -0.054 0.000 1.019 80 N CA 1.242 54.278 53.050 -0.023 0.000 0.857 80 N CB -0.072 38.408 38.487 -0.011 0.000 0.997 80 N HN 0.432 nan 8.380 nan 0.000 0.426 81 T N 1.664 116.199 114.554 -0.032 0.000 2.857 81 T HA -0.039 4.323 4.350 0.020 0.000 0.266 81 T C 1.995 176.657 174.700 -0.063 0.000 1.048 81 T CA 0.241 62.318 62.100 -0.038 0.000 1.139 81 T CB -0.301 68.556 68.868 -0.018 0.000 0.874 81 T HN 0.066 nan 8.240 nan 0.000 0.455 82 L N 1.262 122.432 121.223 -0.088 0.000 2.013 82 L HA -0.040 4.312 4.340 0.020 0.000 0.212 82 L C 2.130 178.928 176.870 -0.119 0.000 1.073 82 L CA 1.549 56.311 54.840 -0.130 0.000 0.753 82 L CB -0.962 40.941 42.059 -0.261 0.000 0.890 82 L HN 0.129 nan 8.230 nan 0.000 0.432 83 L N -0.635 120.501 121.223 -0.145 0.000 2.127 83 L HA -0.202 4.150 4.340 0.020 0.000 0.211 83 L C 2.367 179.055 176.870 -0.303 0.000 1.089 83 L CA 1.705 56.412 54.840 -0.223 0.000 0.757 83 L CB -0.583 41.309 42.059 -0.279 0.000 0.899 83 L HN 0.321 nan 8.230 nan 0.000 0.434 84 I N -2.177 118.285 120.570 -0.180 0.000 2.202 84 I HA -0.286 3.896 4.170 0.020 0.000 0.242 84 I C 2.291 178.404 176.117 -0.006 0.000 1.091 84 I CA 0.923 62.169 61.300 -0.090 0.000 1.368 84 I CB -0.244 37.723 38.000 -0.056 0.000 1.058 84 I HN 0.009 nan 8.210 nan 0.000 0.410 85 V N 0.483 120.388 119.914 -0.014 0.000 2.255 85 V HA -0.350 3.782 4.120 0.020 0.000 0.247 85 V C 2.421 178.547 176.094 0.052 0.000 1.051 85 V CA 1.970 64.276 62.300 0.011 0.000 1.018 85 V CB -0.803 31.015 31.823 -0.007 0.000 0.641 85 V HN 0.482 nan 8.190 nan 0.000 0.445 86 Q N -0.988 118.862 119.800 0.083 0.000 2.061 86 Q HA -0.236 4.116 4.340 0.020 0.000 0.204 86 Q C 2.221 178.362 176.000 0.235 0.000 0.984 86 Q CA 2.096 58.013 55.803 0.190 0.000 0.846 86 Q CB -0.304 28.630 28.738 0.328 0.000 0.902 86 Q HN 0.758 nan 8.270 nan 0.000 0.421 87 H N -0.525 118.620 119.070 0.124 0.000 2.389 87 H HA -0.058 4.509 4.556 0.020 0.000 0.299 87 H C 2.128 177.486 175.328 0.051 0.000 1.081 87 H CA 0.480 56.643 56.048 0.192 0.000 1.345 87 H CB 0.134 30.031 29.762 0.225 0.000 1.393 87 H HN 0.318 nan 8.280 nan 0.000 0.520 88 A N 1.465 124.376 122.820 0.151 0.000 1.933 88 A HA -0.202 4.130 4.320 0.020 0.000 0.218 88 A C 2.109 179.694 177.584 0.002 0.000 1.175 88 A CA 1.492 53.564 52.037 0.058 0.000 0.628 88 A CB -0.276 18.749 19.000 0.041 0.000 0.814 88 A HN 0.394 nan 8.150 nan 0.000 0.444 89 N N 0.231 118.926 118.700 -0.010 0.000 2.104 89 N HA -0.131 4.621 4.740 0.020 0.000 0.190 89 N C 1.703 177.138 175.510 -0.125 0.000 1.024 89 N CA 1.643 54.661 53.050 -0.054 0.000 0.853 89 N CB -0.613 37.848 38.487 -0.043 0.000 1.008 89 N HN 0.263 nan 8.380 nan 0.000 0.424 90 V N 0.743 120.513 119.914 -0.239 0.000 2.343 90 V HA -0.144 3.988 4.120 0.020 0.000 0.247 90 V C 2.406 178.353 176.094 -0.246 0.000 1.051 90 V CA 1.055 63.111 62.300 -0.406 0.000 1.036 90 V CB -0.367 30.804 31.823 -1.087 0.000 0.654 90 V HN 0.061 nan 8.190 nan 0.000 0.451 91 V N -0.142 119.651 119.914 -0.203 0.000 2.307 91 V HA -0.274 3.858 4.120 0.020 0.000 0.245 91 V C 2.408 178.487 176.094 -0.026 0.000 1.045 91 V CA 2.323 64.572 62.300 -0.085 0.000 1.024 91 V CB -0.651 31.173 31.823 0.000 0.000 0.651 91 V HN 0.543 nan 8.190 nan 0.000 0.449 92 K N 0.308 120.697 120.400 -0.019 0.000 2.063 92 K HA -0.222 4.110 4.320 0.020 0.000 0.208 92 K C 2.157 178.768 176.600 0.018 0.000 1.048 92 K CA 1.755 58.041 56.287 -0.002 0.000 0.928 92 K CB -0.341 32.153 32.500 -0.009 0.000 0.713 92 K HN 0.434 nan 8.250 nan 0.000 0.442 93 A N 0.779 123.615 122.820 0.027 0.000 1.930 93 A HA -0.063 4.269 4.320 0.020 0.000 0.217 93 A C 2.274 180.009 177.584 0.251 0.000 1.175 93 A CA 1.731 53.816 52.037 0.079 0.000 0.627 93 A CB -0.659 18.304 19.000 -0.062 0.000 0.815 93 A HN 0.486 nan 8.150 nan 0.000 0.443 94 A N -0.534 122.432 122.820 0.243 0.000 1.898 94 A HA -0.132 4.200 4.320 0.020 0.000 0.216 94 A C 2.272 179.876 177.584 0.033 0.000 1.181 94 A CA 1.553 53.628 52.037 0.064 0.000 0.620 94 A CB -0.485 18.411 19.000 -0.173 0.000 0.819 94 A HN 0.383 nan 8.150 nan 0.000 0.442 95 R N 0.300 120.818 120.500 0.030 0.000 2.073 95 R HA -0.151 4.201 4.340 0.020 0.000 0.234 95 R C 1.310 177.630 176.300 0.033 0.000 1.134 95 R CA 2.043 58.157 56.100 0.024 0.000 0.952 95 R CB -0.780 29.532 30.300 0.020 0.000 0.850 95 R HN 0.481 nan 8.270 nan 0.000 0.433 96 D N 0.163 120.588 120.400 0.042 0.000 2.117 96 D HA -0.109 4.543 4.640 0.020 0.000 0.197 96 D C 1.499 177.826 176.300 0.046 0.000 0.987 96 D CA 1.587 55.609 54.000 0.037 0.000 0.829 96 D CB -0.165 40.652 40.800 0.029 0.000 0.961 96 D HN 0.335 nan 8.370 nan 0.000 0.460 97 A N -0.260 122.604 122.820 0.074 0.000 2.206 97 A HA 0.340 4.672 4.320 0.020 0.000 0.211 97 A C 1.707 179.322 177.584 0.052 0.000 1.158 97 A CA 1.172 53.257 52.037 0.080 0.000 0.761 97 A CB -0.259 18.834 19.000 0.154 0.000 0.801 97 A HN 0.267 nan 8.150 nan 0.000 0.473 98 G N -0.962 107.861 108.800 0.038 0.000 2.160 98 G HA2 -0.187 3.785 3.960 0.020 0.000 0.244 98 G HA3 -0.187 3.785 3.960 0.020 0.000 0.244 98 G C 0.182 175.094 174.900 0.020 0.000 1.022 98 G CA 0.057 45.173 45.100 0.027 0.000 0.741 98 G HN 0.799 nan 8.290 nan 0.000 0.508 99 V N 0.508 120.423 119.914 0.003 0.000 2.720 99 V HA 0.033 4.165 4.120 0.020 0.000 0.307 99 V C 1.694 177.796 176.094 0.014 0.000 1.071 99 V CA 0.995 63.284 62.300 -0.017 0.000 1.199 99 V CB 1.062 32.834 31.823 -0.085 0.000 0.900 99 V HN 0.333 nan 8.190 nan 0.000 0.494 100 K N 2.403 122.830 120.400 0.045 0.000 2.323 100 K HA 0.126 4.458 4.320 0.020 0.000 0.197 100 K C 0.482 177.149 176.600 0.112 0.000 1.043 100 K CA 0.641 56.972 56.287 0.072 0.000 0.997 100 K CB 0.111 32.669 32.500 0.097 0.000 0.807 100 K HN 0.783 nan 8.250 nan 0.000 0.497 101 H N -0.439 118.636 119.070 0.009 0.000 3.026 101 H HA 0.294 4.861 4.556 0.020 0.000 0.352 101 H C -1.698 173.636 175.328 0.010 0.000 1.090 101 H CA -0.703 55.352 56.048 0.012 0.000 1.268 101 H CB 1.187 30.966 29.762 0.027 0.000 1.816 101 H HN -0.144 nan 8.280 nan 0.000 0.518 102 I N 3.784 124.446 120.570 0.153 0.000 2.447 102 I HA 0.556 4.738 4.170 0.020 0.000 0.287 102 I C -0.865 175.433 176.117 0.302 0.000 1.023 102 I CA -0.271 61.154 61.300 0.209 0.000 1.083 102 I CB 1.041 39.103 38.000 0.104 0.000 1.245 102 I HN 0.703 nan 8.210 nan 0.000 0.434 103 A N 7.211 130.240 122.820 0.348 0.000 2.337 103 A HA 0.661 4.993 4.320 0.020 0.000 0.329 103 A C -1.900 175.905 177.584 0.369 0.000 1.146 103 A CA -0.419 51.822 52.037 0.341 0.000 0.800 103 A CB 1.236 20.390 19.000 0.256 0.000 1.220 103 A HN 0.640 nan 8.150 nan 0.000 0.472 104 Y N 1.464 121.903 120.300 0.232 0.000 2.406 104 Y HA 0.520 5.081 4.550 0.019 0.000 0.340 104 Y C 0.313 176.237 175.900 0.041 0.000 0.975 104 Y CA -0.553 57.595 58.100 0.080 0.000 1.056 104 Y CB 1.964 40.461 38.460 0.061 0.000 1.210 104 Y HN 0.724 nan 8.280 nan 0.000 0.448 105 T N 2.897 116.982 114.554 -0.781 0.000 2.863 105 T HA 0.609 4.971 4.350 0.020 0.000 0.299 105 T C 0.568 174.604 174.700 -1.106 0.000 0.973 105 T CA 0.037 61.738 62.100 -0.665 0.000 0.994 105 T CB 0.071 68.748 68.868 -0.319 0.000 0.961 105 T HN 0.861 nan 8.240 nan 0.000 0.552 106 G N 1.764 110.099 108.800 -0.775 0.000 2.882 106 G HA2 0.499 4.471 3.960 0.020 0.000 0.164 106 G HA3 0.499 4.471 3.960 0.020 0.000 0.164 106 G C -1.445 173.099 174.900 -0.593 0.000 1.429 106 G CA -0.826 43.906 45.100 -0.613 0.000 1.059 106 G HN 0.689 nan 8.290 nan 0.000 0.581 107 Y N 0.271 120.232 120.300 -0.565 0.000 2.386 107 Y HA 0.604 5.160 4.550 0.010 0.000 0.334 107 Y C 0.162 175.911 175.900 -0.251 0.000 1.002 107 Y CA -1.355 56.478 58.100 -0.445 0.000 1.068 107 Y CB 1.250 39.443 38.460 -0.445 0.000 1.203 107 Y HN 0.723 nan 8.280 nan 0.000 0.443 108 A N 5.039 127.486 122.820 -0.622 0.000 2.546 108 A HA 0.326 4.658 4.320 0.020 0.000 0.243 108 A C -0.147 177.066 177.584 -0.618 0.000 1.063 108 A CA 0.312 51.944 52.037 -0.674 0.000 0.757 108 A CB -0.904 17.752 19.000 -0.573 0.000 0.991 108 A HN 0.941 nan 8.150 nan 0.000 0.503 109 F N -0.250 119.548 119.950 -0.254 0.000 3.067 109 F HA -0.315 4.228 4.527 0.026 0.000 0.279 109 F C 1.658 177.355 175.800 -0.172 0.000 0.945 109 F CA 0.612 58.503 58.000 -0.181 0.000 0.948 109 F CB -1.959 36.939 39.000 -0.170 0.000 0.898 109 F HN 0.779 nan 8.300 nan 0.000 0.746 110 A N -0.705 122.092 122.820 -0.038 0.000 1.978 110 A HA -0.184 4.148 4.320 0.020 0.000 0.220 110 A C 2.060 179.723 177.584 0.132 0.000 1.170 110 A CA 1.969 54.052 52.037 0.077 0.000 0.636 110 A CB -0.308 18.771 19.000 0.132 0.000 0.810 110 A HN 0.516 nan 8.150 nan 0.000 0.448 111 E N -0.008 120.261 120.200 0.115 0.000 2.204 111 E HA -0.123 4.239 4.350 0.020 0.000 0.194 111 E C 1.366 178.035 176.600 0.115 0.000 0.989 111 E CA 1.337 57.812 56.400 0.125 0.000 0.824 111 E CB -0.110 29.655 29.700 0.108 0.000 0.756 111 E HN 0.689 nan 8.360 nan 0.000 0.477 112 E N -0.179 120.082 120.200 0.101 0.000 2.463 112 E HA 0.115 4.477 4.350 0.020 0.000 0.193 112 E C -0.096 176.547 176.600 0.073 0.000 1.041 112 E CA -0.068 56.375 56.400 0.071 0.000 0.879 112 E CB 0.664 30.383 29.700 0.032 0.000 0.997 112 E HN -0.042 nan 8.360 nan 0.000 0.478 113 S N 0.588 116.350 115.700 0.103 0.000 2.580 113 S HA 0.217 4.699 4.470 0.020 0.000 0.274 113 S C 0.735 175.384 174.600 0.083 0.000 1.329 113 S CA -0.636 57.639 58.200 0.125 0.000 1.036 113 S CB 0.417 63.765 63.200 0.247 0.000 0.919 113 S HN 0.339 nan 8.310 nan 0.000 0.515 114 I N 1.759 122.374 120.570 0.074 0.000 3.877 114 I HA 0.518 4.700 4.170 0.020 0.000 0.332 114 I C -0.807 175.316 176.117 0.011 0.000 1.525 114 I CA -0.350 60.973 61.300 0.039 0.000 1.146 114 I CB 0.190 38.218 38.000 0.046 0.000 1.137 114 I HN 0.270 nan 8.210 nan 0.000 0.424 115 I N 2.473 123.037 120.570 -0.011 0.000 2.406 115 I HA 0.392 4.574 4.170 0.020 0.000 0.290 115 I C -1.498 174.521 176.117 -0.163 0.000 0.999 115 I CA -2.505 58.761 61.300 -0.058 0.000 1.124 115 I CB 1.650 39.619 38.000 -0.052 0.000 1.289 115 I HN -0.117 nan 8.210 nan 0.000 0.441 116 P HA -0.173 nan 4.420 nan 0.000 0.216 116 P C 1.815 178.999 177.300 -0.193 0.000 1.153 116 P CA 0.867 63.851 63.100 -0.194 0.000 0.858 116 P CB 0.410 32.072 31.700 -0.063 0.000 0.789 117 L N -0.380 120.752 121.223 -0.152 0.000 2.189 117 L HA -0.158 4.194 4.340 0.020 0.000 0.214 117 L C 2.177 178.998 176.870 -0.081 0.000 1.097 117 L CA 1.790 56.543 54.840 -0.145 0.000 0.764 117 L CB -1.479 40.475 42.059 -0.175 0.000 0.900 117 L HN -0.102 nan 8.230 nan 0.000 0.436 118 A N -1.510 121.280 122.820 -0.051 0.000 1.978 118 A HA -0.271 4.061 4.320 0.020 0.000 0.220 118 A C 2.082 179.765 177.584 0.165 0.000 1.170 118 A CA 1.951 54.084 52.037 0.161 0.000 0.636 118 A CB -0.982 18.129 19.000 0.185 0.000 0.810 118 A HN 0.716 nan 8.150 nan 0.000 0.448 119 H N -1.415 117.702 119.070 0.077 0.000 2.389 119 H HA -0.047 4.523 4.556 0.023 0.000 0.299 119 H C 2.089 177.427 175.328 0.017 0.000 1.081 119 H CA 0.831 56.910 56.048 0.052 0.000 1.345 119 H CB 0.053 29.832 29.762 0.028 0.000 1.393 119 H HN 0.305 nan 8.280 nan 0.000 0.520 120 V N 0.979 120.928 119.914 0.058 0.000 2.287 120 V HA -0.311 3.821 4.120 0.020 0.000 0.248 120 V C 2.183 178.251 176.094 -0.044 0.000 1.053 120 V CA 1.936 64.186 62.300 -0.084 0.000 1.027 120 V CB -0.493 31.165 31.823 -0.274 0.000 0.646 120 V HN 0.614 nan 8.190 nan 0.000 0.447 121 H N -0.690 118.461 119.070 0.134 0.000 2.389 121 H HA -0.007 4.560 4.556 0.018 0.000 0.299 121 H C 2.341 177.708 175.328 0.065 0.000 1.081 121 H CA 1.528 57.687 56.048 0.186 0.000 1.345 121 H CB -0.148 29.722 29.762 0.179 0.000 1.393 121 H HN 0.337 nan 8.280 nan 0.000 0.520 122 L N 0.246 121.574 121.223 0.176 0.000 2.056 122 L HA -0.121 4.231 4.340 0.020 0.000 0.207 122 L C 2.919 179.852 176.870 0.104 0.000 1.078 122 L CA 0.928 55.825 54.840 0.095 0.000 0.749 122 L CB -0.462 41.707 42.059 0.183 0.000 0.901 122 L HN 0.191 nan 8.230 nan 0.000 0.433 123 A N -0.460 122.430 122.820 0.116 0.000 1.908 123 A HA -0.227 4.105 4.320 0.020 0.000 0.218 123 A C 2.352 179.958 177.584 0.037 0.000 1.181 123 A CA 2.486 54.581 52.037 0.098 0.000 0.627 123 A CB -0.957 18.075 19.000 0.053 0.000 0.818 123 A HN 0.414 nan 8.150 nan 0.000 0.445 124 T N -0.317 114.214 114.554 -0.038 0.000 2.777 124 T HA -0.105 4.257 4.350 0.020 0.000 0.266 124 T C 1.761 176.258 174.700 -0.339 0.000 1.040 124 T CA 1.441 63.430 62.100 -0.184 0.000 1.141 124 T CB -0.235 68.414 68.868 -0.366 0.000 0.868 124 T HN 0.633 nan 8.240 nan 0.000 0.444 125 E N 0.076 120.004 120.200 -0.454 0.000 2.058 125 E HA -0.157 4.205 4.350 0.020 0.000 0.194 125 E C 1.977 178.346 176.600 -0.385 0.000 0.997 125 E CA 1.275 57.221 56.400 -0.757 0.000 0.801 125 E CB -0.235 28.795 29.700 -1.118 0.000 0.746 125 E HN 0.541 nan 8.360 nan 0.000 0.450 126 Y N 0.333 120.527 120.300 -0.177 0.000 2.181 126 Y HA -0.187 4.374 4.550 0.018 0.000 0.288 126 Y C 2.328 178.197 175.900 -0.053 0.000 1.146 126 Y CA 1.111 59.159 58.100 -0.085 0.000 1.164 126 Y CB -0.546 37.876 38.460 -0.062 0.000 0.982 126 Y HN 0.053 nan 8.280 nan 0.000 0.515 127 A N -0.008 122.863 122.820 0.085 0.000 1.908 127 A HA -0.181 4.151 4.320 0.020 0.000 0.218 127 A C 2.244 179.855 177.584 0.044 0.000 1.181 127 A CA 1.850 53.919 52.037 0.054 0.000 0.627 127 A CB -1.048 17.975 19.000 0.038 0.000 0.818 127 A HN 0.482 nan 8.150 nan 0.000 0.445 128 I N -1.030 119.558 120.570 0.030 0.000 2.252 128 I HA -0.237 3.945 4.170 0.020 0.000 0.245 128 I C 2.698 178.847 176.117 0.053 0.000 1.102 128 I CA 1.159 62.504 61.300 0.074 0.000 1.385 128 I CB -0.285 37.821 38.000 0.177 0.000 1.064 128 I HN 0.266 nan 8.210 nan 0.000 0.414 129 R N -0.127 120.389 120.500 0.026 0.000 2.127 129 R HA -0.160 4.192 4.340 0.020 0.000 0.238 129 R C 2.305 178.634 176.300 0.047 0.000 1.134 129 R CA 1.791 57.886 56.100 -0.009 0.000 0.975 129 R CB -0.643 29.643 30.300 -0.024 0.000 0.865 129 R HN 0.296 nan 8.270 nan 0.000 0.447 130 T N 0.087 114.679 114.554 0.063 0.000 2.759 130 T HA -0.156 4.206 4.350 0.020 0.000 0.269 130 T C 1.891 176.617 174.700 0.043 0.000 1.042 130 T CA 1.976 64.110 62.100 0.057 0.000 1.140 130 T CB -0.245 68.655 68.868 0.054 0.000 0.864 130 T HN 0.559 nan 8.240 nan 0.000 0.455 131 T N -0.820 113.758 114.554 0.040 0.000 3.035 131 T HA -0.009 4.353 4.350 0.020 0.000 0.268 131 T C 1.050 175.769 174.700 0.033 0.000 1.109 131 T CA 1.221 63.340 62.100 0.033 0.000 1.119 131 T CB -0.536 68.350 68.868 0.030 0.000 0.900 131 T HN 0.596 nan 8.240 nan 0.000 0.503 132 N N -0.016 118.709 118.700 0.042 0.000 2.863 132 N HA -0.128 4.624 4.740 0.020 0.000 0.245 132 N C -0.706 174.822 175.510 0.031 0.000 1.001 132 N CA 0.681 53.757 53.050 0.043 0.000 0.901 132 N CB -1.719 36.787 38.487 0.031 0.000 1.124 132 N HN 0.574 nan 8.380 nan 0.000 0.582 133 I N 1.420 122.007 120.570 0.028 0.000 2.496 133 I HA 0.160 4.342 4.170 0.020 0.000 0.285 133 I C -1.797 174.300 176.117 -0.033 0.000 1.080 133 I CA -1.585 59.714 61.300 -0.002 0.000 1.404 133 I CB 0.446 38.445 38.000 -0.002 0.000 1.403 133 I HN -0.192 nan 8.210 nan 0.000 0.539 134 P HA -0.030 nan 4.420 nan 0.000 0.264 134 P C -1.356 175.602 177.300 -0.569 0.000 1.183 134 P CA 0.491 63.397 63.100 -0.324 0.000 0.763 134 P CB 0.123 31.644 31.700 -0.299 0.000 0.807 135 Y N -0.739 119.209 120.300 -0.587 0.000 2.576 135 Y HA 0.812 5.374 4.550 0.020 0.000 0.346 135 Y C -0.898 174.705 175.900 -0.495 0.000 1.018 135 Y CA -1.176 56.573 58.100 -0.586 0.000 1.050 135 Y CB 0.968 39.051 38.460 -0.629 0.000 1.280 135 Y HN 0.130 nan 8.280 nan 0.000 0.474 136 T N 3.538 118.042 114.554 -0.084 0.000 2.890 136 T HA 0.415 4.777 4.350 0.020 0.000 0.295 136 T C -1.257 173.548 174.700 0.175 0.000 0.993 136 T CA -0.442 61.667 62.100 0.015 0.000 0.979 136 T CB 0.004 69.015 68.868 0.238 0.000 0.967 136 T HN 0.563 nan 8.240 nan 0.000 0.441 137 F N 3.368 123.473 119.950 0.258 0.000 2.405 137 F HA 0.331 4.871 4.527 0.022 0.000 0.358 137 F C 0.544 176.394 175.800 0.084 0.000 1.151 137 F CA -1.021 57.073 58.000 0.156 0.000 1.161 137 F CB 0.316 39.372 39.000 0.093 0.000 1.245 137 F HN 0.275 nan 8.300 nan 0.000 0.545 138 L N 5.687 127.058 121.223 0.247 0.000 2.375 138 L HA 0.297 4.649 4.340 0.020 0.000 0.276 138 L C 0.259 177.125 176.870 -0.007 0.000 1.162 138 L CA -0.182 54.731 54.840 0.121 0.000 0.991 138 L CB -0.109 41.989 42.059 0.065 0.000 1.315 138 L HN 0.474 nan 8.230 nan 0.000 0.431 139 R N 2.188 122.675 120.500 -0.021 0.000 2.429 139 R HA 0.160 4.512 4.340 0.020 0.000 0.302 139 R C -0.364 175.835 176.300 -0.169 0.000 1.268 139 R CA -0.507 55.507 56.100 -0.144 0.000 1.090 139 R CB -0.001 30.184 30.300 -0.193 0.000 1.102 139 R HN 0.449 nan 8.270 nan 0.000 0.522 140 N N 1.545 120.156 118.700 -0.147 0.000 2.520 140 N HA 0.125 4.877 4.740 0.020 0.000 0.273 140 N C 0.106 175.569 175.510 -0.079 0.000 1.155 140 N CA -0.035 52.966 53.050 -0.083 0.000 0.967 140 N CB 1.178 39.644 38.487 -0.036 0.000 1.092 140 N HN 0.522 nan 8.380 nan 0.000 0.457 141 A N 2.089 124.886 122.820 -0.038 0.000 2.409 141 A HA 0.246 4.578 4.320 0.020 0.000 0.246 141 A C 0.523 178.114 177.584 0.011 0.000 1.099 141 A CA -0.347 51.694 52.037 0.005 0.000 0.789 141 A CB -0.038 18.998 19.000 0.061 0.000 1.053 141 A HN 0.672 nan 8.150 nan 0.000 0.503 142 L N 0.094 121.360 121.223 0.071 0.000 2.483 142 L HA 0.042 4.394 4.340 0.020 0.000 0.275 142 L C -0.513 176.435 176.870 0.129 0.000 1.220 142 L CA -0.184 54.654 54.840 -0.004 0.000 0.833 142 L CB -0.067 42.098 42.059 0.176 0.000 1.102 142 L HN 0.578 nan 8.230 nan 0.000 0.490 143 Y N 0.826 121.203 120.300 0.128 0.000 2.377 143 Y HA 0.035 4.600 4.550 0.024 0.000 0.330 143 Y C 1.676 177.760 175.900 0.306 0.000 1.108 143 Y CA -0.716 57.483 58.100 0.164 0.000 1.308 143 Y CB 0.386 38.908 38.460 0.104 0.000 1.216 143 Y HN 0.570 nan 8.280 nan 0.000 0.518 144 T N 1.176 116.022 114.554 0.486 0.000 2.821 144 T HA -0.152 4.210 4.350 0.020 0.000 0.267 144 T C 1.025 175.967 174.700 0.404 0.000 1.046 144 T CA 1.734 64.132 62.100 0.497 0.000 1.139 144 T CB -0.168 68.894 68.868 0.323 0.000 0.871 144 T HN 0.615 nan 8.240 nan 0.000 0.454 145 D N 0.918 121.489 120.400 0.285 0.000 2.190 145 D HA -0.100 4.552 4.640 0.020 0.000 0.200 145 D C 1.502 177.927 176.300 0.208 0.000 0.992 145 D CA 0.564 54.679 54.000 0.191 0.000 0.854 145 D CB -0.467 40.398 40.800 0.109 0.000 0.936 145 D HN 0.316 nan 8.370 nan 0.000 0.462 146 F N -0.059 119.918 119.950 0.045 0.000 2.126 146 F HA -0.144 4.393 4.527 0.016 0.000 0.299 146 F C 1.496 177.165 175.800 -0.219 0.000 1.096 146 F CA 1.321 59.217 58.000 -0.173 0.000 1.255 146 F CB -0.103 38.620 39.000 -0.461 0.000 0.997 146 F HN -0.083 nan 8.300 nan 0.000 0.479 147 F N -1.307 118.851 119.950 0.346 0.000 2.505 147 F HA 0.201 4.741 4.527 0.021 0.000 0.289 147 F C 0.634 176.552 175.800 0.198 0.000 1.101 147 F CA 0.091 58.292 58.000 0.335 0.000 1.446 147 F CB -0.451 38.907 39.000 0.597 0.000 1.123 147 F HN -0.442 nan 8.300 nan 0.000 0.564 148 V N 3.088 123.176 119.914 0.289 0.000 2.257 148 V HA 0.338 4.470 4.120 0.020 0.000 0.269 148 V C -0.798 175.348 176.094 0.088 0.000 1.040 148 V CA -0.492 61.886 62.300 0.129 0.000 0.813 148 V CB -0.297 31.547 31.823 0.035 0.000 1.065 148 V HN 0.368 nan 8.190 nan 0.000 0.457 149 N N 2.537 121.279 118.700 0.071 0.000 3.621 149 N HA 0.257 5.009 4.740 0.020 0.000 0.345 149 N C 0.862 176.395 175.510 0.038 0.000 1.646 149 N CA -0.678 52.400 53.050 0.047 0.000 0.731 149 N CB 0.601 39.112 38.487 0.039 0.000 2.435 149 N HN 0.044 nan 8.380 nan 0.000 0.613 150 E N -0.484 119.734 120.200 0.030 0.000 2.160 150 E HA 0.010 4.372 4.350 0.020 0.000 0.195 150 E C 1.617 178.239 176.600 0.037 0.000 0.991 150 E CA 1.957 58.373 56.400 0.028 0.000 0.810 150 E CB -0.936 28.777 29.700 0.022 0.000 0.742 150 E HN 0.706 nan 8.360 nan 0.000 0.466 151 G N -0.197 108.630 108.800 0.046 0.000 2.625 151 G HA2 -0.144 3.828 3.960 0.020 0.000 0.214 151 G HA3 -0.144 3.828 3.960 0.020 0.000 0.214 151 G C 1.311 176.256 174.900 0.074 0.000 1.132 151 G CA 0.339 45.476 45.100 0.061 0.000 0.782 151 G HN 0.262 nan 8.290 nan 0.000 0.538 152 L N -0.786 120.478 121.223 0.068 0.000 2.240 152 L HA 0.121 4.473 4.340 0.020 0.000 0.211 152 L C 2.856 179.758 176.870 0.053 0.000 1.106 152 L CA 0.308 55.189 54.840 0.068 0.000 0.793 152 L CB -0.197 41.896 42.059 0.057 0.000 0.927 152 L HN 0.138 nan 8.230 nan 0.000 0.446 153 R N 0.781 121.306 120.500 0.042 0.000 2.091 153 R HA -0.163 4.189 4.340 0.020 0.000 0.238 153 R C 2.264 178.589 176.300 0.043 0.000 1.136 153 R CA 1.713 57.834 56.100 0.035 0.000 0.959 153 R CB -0.351 29.965 30.300 0.027 0.000 0.856 153 R HN 0.321 nan 8.270 nan 0.000 0.437 154 A N -1.049 121.802 122.820 0.052 0.000 2.066 154 A HA -0.036 4.296 4.320 0.020 0.000 0.218 154 A C 2.003 179.636 177.584 0.083 0.000 1.157 154 A CA 1.554 53.628 52.037 0.061 0.000 0.670 154 A CB -0.192 18.846 19.000 0.063 0.000 0.804 154 A HN 0.374 nan 8.150 nan 0.000 0.453 155 S N -0.561 115.191 115.700 0.085 0.000 2.388 155 S HA -0.074 4.408 4.470 0.020 0.000 0.223 155 S C 1.984 176.626 174.600 0.070 0.000 1.034 155 S CA 1.284 59.539 58.200 0.092 0.000 0.963 155 S CB -0.423 62.833 63.200 0.092 0.000 0.827 155 S HN 0.675 nan 8.310 nan 0.000 0.481 156 T N 3.310 117.897 114.554 0.055 0.000 2.486 156 T HA -0.218 4.144 4.350 0.020 0.000 0.257 156 T C 1.801 176.525 174.700 0.039 0.000 1.175 156 T CA 2.065 64.190 62.100 0.041 0.000 1.207 156 T CB -0.745 68.142 68.868 0.031 0.000 0.864 156 T HN 0.650 nan 8.240 nan 0.000 0.405 157 E N 1.303 121.525 120.200 0.037 0.000 2.338 157 E HA 0.004 4.366 4.350 0.020 0.000 0.197 157 E C 2.152 178.776 176.600 0.041 0.000 1.007 157 E CA 0.882 57.301 56.400 0.033 0.000 0.849 157 E CB -0.572 29.144 29.700 0.027 0.000 0.774 157 E HN 0.296 nan 8.360 nan 0.000 0.506 158 S N -0.759 114.974 115.700 0.056 0.000 2.371 158 S HA 0.110 4.592 4.470 0.020 0.000 0.224 158 S C 1.613 176.253 174.600 0.065 0.000 1.029 158 S CA 1.340 59.584 58.200 0.074 0.000 0.978 158 S CB -0.397 62.871 63.200 0.113 0.000 0.833 158 S HN 0.649 nan 8.310 nan 0.000 0.466 159 G N -0.387 108.446 108.800 0.055 0.000 2.168 159 G HA2 0.102 4.074 3.960 0.020 0.000 0.197 159 G HA3 0.102 4.074 3.960 0.020 0.000 0.197 159 G C -0.043 174.875 174.900 0.030 0.000 0.997 159 G CA -0.126 44.997 45.100 0.039 0.000 0.658 159 G HN 1.205 nan 8.290 nan 0.000 0.513 160 A N -0.398 122.441 122.820 0.031 0.000 2.491 160 A HA 0.733 5.065 4.320 0.020 0.000 0.293 160 A C -0.561 177.022 177.584 -0.001 0.000 1.047 160 A CA -0.574 51.462 52.037 -0.002 0.000 0.735 160 A CB 0.926 19.885 19.000 -0.068 0.000 1.281 160 A HN 0.811 nan 8.150 nan 0.000 0.398 161 I N 1.827 122.424 120.570 0.045 0.000 2.471 161 I HA 0.326 4.508 4.170 0.020 0.000 0.286 161 I C -0.148 175.943 176.117 -0.043 0.000 1.079 161 I CA 0.022 61.363 61.300 0.069 0.000 1.398 161 I CB 1.439 39.562 38.000 0.206 0.000 1.403 161 I HN 0.305 nan 8.210 nan 0.000 0.530 162 V N 5.925 125.730 119.914 -0.182 0.000 2.350 162 V HA 0.569 4.701 4.120 0.020 0.000 0.285 162 V C 0.156 176.027 176.094 -0.372 0.000 1.014 162 V CA -0.344 61.726 62.300 -0.384 0.000 0.831 162 V CB 1.318 32.679 31.823 -0.769 0.000 1.000 162 V HN 0.908 nan 8.190 nan 0.000 0.433 163 T N 1.277 115.548 114.554 -0.471 0.000 2.883 163 T HA 0.414 4.776 4.350 0.020 0.000 0.296 163 T C 0.110 174.476 174.700 -0.556 0.000 1.117 163 T CA -0.571 61.049 62.100 -0.799 0.000 1.006 163 T CB 1.843 69.816 68.868 -1.492 0.000 1.191 163 T HN 0.647 nan 8.240 nan 0.000 0.508 164 N N 0.189 118.582 118.700 -0.511 0.000 2.321 164 N HA 0.413 5.165 4.740 0.020 0.000 0.242 164 N C 1.169 176.605 175.510 -0.123 0.000 1.141 164 N CA -0.367 52.560 53.050 -0.205 0.000 0.864 164 N CB 0.533 38.984 38.487 -0.060 0.000 1.100 164 N HN 0.667 nan 8.380 nan 0.000 0.510 165 A N 0.091 122.738 122.820 -0.287 0.000 2.238 165 A HA 0.483 4.815 4.320 0.020 0.000 0.208 165 A C 1.673 179.257 177.584 0.000 0.000 1.177 165 A CA 0.314 52.279 52.037 -0.120 0.000 0.804 165 A CB -0.938 17.842 19.000 -0.367 0.000 0.823 165 A HN 0.559 nan 8.150 nan 0.000 0.482 166 G N -0.343 108.467 108.800 0.016 0.000 2.651 166 G HA2 -0.349 3.623 3.960 0.020 0.000 0.315 166 G HA3 -0.349 3.623 3.960 0.020 0.000 0.315 166 G C 1.008 175.982 174.900 0.125 0.000 1.258 166 G CA 0.669 45.804 45.100 0.058 0.000 1.002 166 G HN 0.902 nan 8.290 nan 0.000 0.551 167 S N 1.273 117.017 115.700 0.074 0.000 2.575 167 S HA 0.488 4.970 4.470 0.020 0.000 0.237 167 S C 1.191 175.807 174.600 0.026 0.000 0.975 167 S CA 0.985 59.224 58.200 0.066 0.000 0.960 167 S CB -0.733 62.494 63.200 0.046 0.000 0.822 167 S HN 1.374 nan 8.310 nan 0.000 0.472 168 G N 1.199 110.015 108.800 0.025 0.000 2.594 168 G HA2 0.434 4.406 3.960 0.020 0.000 0.243 168 G HA3 0.434 4.406 3.960 0.020 0.000 0.243 168 G C -0.331 174.519 174.900 -0.083 0.000 1.229 168 G CA -0.296 44.796 45.100 -0.015 0.000 0.843 168 G HN 0.444 nan 8.290 nan 0.000 0.578 169 I N -0.190 120.298 120.570 -0.136 0.000 2.488 169 I HA 0.339 4.521 4.170 0.020 0.000 0.299 169 I C -0.216 175.682 176.117 -0.366 0.000 0.984 169 I CA -0.574 60.578 61.300 -0.246 0.000 1.250 169 I CB 2.114 40.011 38.000 -0.171 0.000 1.389 169 I HN 0.064 nan 8.210 nan 0.000 0.488 170 V N 4.482 123.996 119.914 -0.666 0.000 2.531 170 V HA 0.263 4.395 4.120 0.020 0.000 0.301 170 V C -0.160 175.572 176.094 -0.604 0.000 1.034 170 V CA -0.699 61.119 62.300 -0.804 0.000 0.865 170 V CB 1.608 32.455 31.823 -1.628 0.000 0.995 170 V HN 0.869 nan 8.190 nan 0.000 0.424 171 N N 1.789 120.346 118.700 -0.238 0.000 2.328 171 N HA 0.033 4.785 4.740 0.020 0.000 0.247 171 N C 0.479 176.038 175.510 0.081 0.000 1.165 171 N CA -0.105 52.914 53.050 -0.052 0.000 0.873 171 N CB 0.382 38.871 38.487 0.004 0.000 1.125 171 N HN 0.623 nan 8.380 nan 0.000 0.513 172 S N -0.237 115.551 115.700 0.147 0.000 2.563 172 S HA 0.284 4.766 4.470 0.020 0.000 0.284 172 S C 0.402 175.174 174.600 0.286 0.000 1.331 172 S CA -0.363 58.012 58.200 0.291 0.000 1.047 172 S CB 0.954 64.453 63.200 0.497 0.000 0.859 172 S HN 0.440 nan 8.310 nan 0.000 0.514 173 V N 0.831 120.896 119.914 0.252 0.000 3.074 173 V HA 0.828 4.960 4.120 0.020 0.000 0.314 173 V C 0.213 176.445 176.094 0.230 0.000 1.117 173 V CA -0.313 62.109 62.300 0.205 0.000 1.014 173 V CB 1.606 33.507 31.823 0.131 0.000 1.057 173 V HN 1.302 nan 8.190 nan 0.000 0.438 174 T N 1.219 115.868 114.554 0.158 0.000 2.898 174 T HA 0.323 4.685 4.350 0.020 0.000 0.301 174 T C 1.045 175.796 174.700 0.085 0.000 1.049 174 T CA 0.234 62.407 62.100 0.121 0.000 1.095 174 T CB 0.631 69.541 68.868 0.070 0.000 0.976 174 T HN 0.830 nan 8.240 nan 0.000 0.539 175 R N 1.031 121.518 120.500 -0.023 0.000 2.103 175 R HA -0.162 4.190 4.340 0.020 0.000 0.242 175 R C 2.642 178.928 176.300 -0.023 0.000 1.142 175 R CA 1.827 57.841 56.100 -0.142 0.000 0.960 175 R CB -0.455 29.653 30.300 -0.319 0.000 0.858 175 R HN 0.795 nan 8.270 nan 0.000 0.439 176 N N 0.728 119.438 118.700 0.017 0.000 2.036 176 N HA -0.226 4.526 4.740 0.020 0.000 0.195 176 N C 1.403 176.949 175.510 0.059 0.000 1.037 176 N CA 1.608 54.714 53.050 0.094 0.000 0.855 176 N CB 0.071 38.619 38.487 0.102 0.000 1.033 176 N HN 0.341 nan 8.380 nan 0.000 0.423 177 E N 0.485 120.696 120.200 0.018 0.000 2.077 177 E HA -0.135 4.227 4.350 0.020 0.000 0.193 177 E C 2.225 178.796 176.600 -0.049 0.000 0.989 177 E CA 0.822 57.203 56.400 -0.032 0.000 0.800 177 E CB -0.048 29.651 29.700 -0.001 0.000 0.746 177 E HN 0.388 nan 8.360 nan 0.000 0.452 178 L N 0.495 121.721 121.223 0.006 0.000 2.083 178 L HA -0.158 4.194 4.340 0.020 0.000 0.209 178 L C 2.541 179.405 176.870 -0.010 0.000 1.083 178 L CA 0.867 55.715 54.840 0.014 0.000 0.752 178 L CB -0.424 41.690 42.059 0.092 0.000 0.899 178 L HN 0.153 nan 8.230 nan 0.000 0.433 179 A N -0.112 122.712 122.820 0.006 0.000 1.933 179 A HA -0.211 4.121 4.320 0.020 0.000 0.218 179 A C 2.200 179.751 177.584 -0.056 0.000 1.175 179 A CA 1.532 53.593 52.037 0.040 0.000 0.628 179 A CB -0.575 18.517 19.000 0.154 0.000 0.814 179 A HN 0.303 nan 8.150 nan 0.000 0.444 180 L N -0.288 120.778 121.223 -0.262 0.000 2.027 180 L HA -0.016 4.336 4.340 0.020 0.000 0.206 180 L C 2.739 179.469 176.870 -0.234 0.000 1.074 180 L CA 2.051 56.607 54.840 -0.473 0.000 0.745 180 L CB -1.004 40.713 42.059 -0.570 0.000 0.898 180 L HN 0.356 nan 8.230 nan 0.000 0.433 181 A N -0.344 122.370 122.820 -0.177 0.000 1.873 181 A HA -0.221 4.111 4.320 0.020 0.000 0.218 181 A C 2.479 179.975 177.584 -0.147 0.000 1.193 181 A CA 2.420 54.354 52.037 -0.173 0.000 0.629 181 A CB -1.383 17.528 19.000 -0.149 0.000 0.826 181 A HN 0.578 nan 8.150 nan 0.000 0.447 182 A N -0.204 122.566 122.820 -0.083 0.000 1.869 182 A HA 0.014 4.346 4.320 0.020 0.000 0.218 182 A C 2.565 180.126 177.584 -0.039 0.000 1.203 182 A CA 2.885 54.898 52.037 -0.038 0.000 0.638 182 A CB -1.278 17.725 19.000 0.004 0.000 0.831 182 A HN 1.295 nan 8.150 nan 0.000 0.450 183 A N -1.486 121.316 122.820 -0.029 0.000 1.972 183 A HA -0.061 4.271 4.320 0.020 0.000 0.219 183 A C 2.270 179.836 177.584 -0.030 0.000 1.169 183 A CA 2.283 54.319 52.037 -0.002 0.000 0.635 183 A CB -1.178 17.853 19.000 0.051 0.000 0.810 183 A HN 0.481 nan 8.150 nan 0.000 0.446 184 T N -0.643 113.862 114.554 -0.082 0.000 2.777 184 T HA -0.086 4.276 4.350 0.020 0.000 0.266 184 T C 1.849 176.501 174.700 -0.079 0.000 1.040 184 T CA 1.436 63.485 62.100 -0.084 0.000 1.141 184 T CB -0.326 68.463 68.868 -0.133 0.000 0.868 184 T HN 0.145 nan 8.240 nan 0.000 0.444 185 V N 1.581 121.399 119.914 -0.161 0.000 2.358 185 V HA -0.060 4.072 4.120 0.020 0.000 0.246 185 V C 2.332 178.405 176.094 -0.035 0.000 1.047 185 V CA 1.366 63.564 62.300 -0.171 0.000 1.035 185 V CB -0.576 31.125 31.823 -0.202 0.000 0.658 185 V HN 0.459 nan 8.190 nan 0.000 0.452 186 L N -0.712 120.480 121.223 -0.051 0.000 2.456 186 L HA -0.088 4.264 4.340 0.020 0.000 0.224 186 L C 2.099 178.974 176.870 0.008 0.000 1.148 186 L CA 1.325 56.131 54.840 -0.057 0.000 0.825 186 L CB -0.483 41.564 42.059 -0.020 0.000 0.937 186 L HN 0.287 nan 8.230 nan 0.000 0.450 187 T N -1.301 113.269 114.554 0.027 0.000 2.975 187 T HA 0.132 4.494 4.350 0.020 0.000 0.257 187 T C 0.242 174.964 174.700 0.037 0.000 1.003 187 T CA -0.108 62.019 62.100 0.045 0.000 0.932 187 T CB 0.367 69.259 68.868 0.039 0.000 1.087 187 T HN 0.425 nan 8.240 nan 0.000 0.512 188 E N 0.119 120.357 120.200 0.062 0.000 2.410 188 E HA 0.585 4.947 4.350 0.020 0.000 0.269 188 E C -1.033 175.587 176.600 0.035 0.000 0.937 188 E CA -1.076 55.351 56.400 0.045 0.000 0.793 188 E CB 1.230 30.965 29.700 0.057 0.000 1.314 188 E HN -0.118 nan 8.360 nan 0.000 0.447 189 E N -0.114 120.063 120.200 -0.039 0.000 2.369 189 E HA 0.322 4.684 4.350 0.020 0.000 0.255 189 E C 0.678 177.144 176.600 -0.225 0.000 1.172 189 E CA 0.652 57.002 56.400 -0.083 0.000 0.932 189 E CB 1.099 30.754 29.700 -0.075 0.000 1.040 189 E HN 0.889 nan 8.360 nan 0.000 0.454 190 G N 1.199 109.878 108.800 -0.201 0.000 2.141 190 G HA2 -0.215 3.757 3.960 0.020 0.000 0.231 190 G HA3 -0.215 3.757 3.960 0.020 0.000 0.231 190 G C 0.394 175.088 174.900 -0.344 0.000 0.984 190 G CA 0.158 45.087 45.100 -0.284 0.000 0.660 190 G HN 0.532 nan 8.290 nan 0.000 0.525 191 H N 0.539 119.648 119.070 0.065 0.000 2.592 191 H HA 0.216 4.784 4.556 0.020 0.000 0.279 191 H C 0.756 176.115 175.328 0.052 0.000 1.089 191 H CA 0.019 56.143 56.048 0.127 0.000 1.150 191 H CB 0.573 30.449 29.762 0.189 0.000 1.575 191 H HN 0.591 nan 8.280 nan 0.000 0.547 192 E N 2.069 122.300 120.200 0.053 0.000 2.360 192 E HA 0.009 4.371 4.350 0.020 0.000 0.269 192 E C 0.145 176.511 176.600 -0.390 0.000 1.022 192 E CA -0.320 56.006 56.400 -0.123 0.000 0.887 192 E CB 0.579 30.224 29.700 -0.092 0.000 0.990 192 E HN 0.222 nan 8.360 nan 0.000 0.426 193 N N 2.372 120.556 118.700 -0.860 0.000 2.725 193 N HA -0.158 4.594 4.740 0.020 0.000 0.251 193 N C -1.074 173.961 175.510 -0.792 0.000 1.031 193 N CA 1.138 53.374 53.050 -1.356 0.000 0.720 193 N CB -0.625 37.446 38.487 -0.694 0.000 0.930 193 N HN 0.384 nan 8.380 nan 0.000 0.543 194 K N 0.328 120.326 120.400 -0.670 0.000 2.318 194 K HA 0.539 4.871 4.320 0.020 0.000 0.249 194 K C 0.051 176.403 176.600 -0.414 0.000 0.942 194 K CA -0.364 55.632 56.287 -0.486 0.000 0.808 194 K CB 1.808 33.955 32.500 -0.588 0.000 1.189 194 K HN -0.060 nan 8.250 nan 0.000 0.428 195 T N 2.439 116.777 114.554 -0.359 0.000 2.786 195 T HA 0.469 4.831 4.350 0.020 0.000 0.283 195 T C -0.995 173.513 174.700 -0.320 0.000 0.992 195 T CA -0.499 61.514 62.100 -0.144 0.000 0.954 195 T CB 0.189 69.105 68.868 0.080 0.000 0.934 195 T HN 0.199 nan 8.240 nan 0.000 0.440 196 Y N 2.008 122.333 120.300 0.041 0.000 2.341 196 Y HA 0.406 4.967 4.550 0.018 0.000 0.338 196 Y C 0.447 176.275 175.900 -0.119 0.000 0.965 196 Y CA -1.479 56.600 58.100 -0.034 0.000 1.108 196 Y CB 1.014 39.451 38.460 -0.039 0.000 1.180 196 Y HN 0.549 nan 8.280 nan 0.000 0.458 197 N N 3.745 122.409 118.700 -0.059 0.000 2.462 197 N HA 0.367 5.119 4.740 0.020 0.000 0.242 197 N C -1.246 174.140 175.510 -0.207 0.000 1.010 197 N CA -0.275 52.571 53.050 -0.341 0.000 0.939 197 N CB 0.563 38.531 38.487 -0.866 0.000 1.127 197 N HN 0.479 nan 8.380 nan 0.000 0.509 198 L N 3.634 124.765 121.223 -0.153 0.000 2.352 198 L HA 0.396 4.748 4.340 0.020 0.000 0.272 198 L C -0.015 176.824 176.870 -0.051 0.000 1.109 198 L CA -0.675 54.121 54.840 -0.074 0.000 0.952 198 L CB -0.453 41.577 42.059 -0.048 0.000 1.314 198 L HN 0.309 nan 8.230 nan 0.000 0.427 199 V N -0.665 119.240 119.914 -0.015 0.000 3.119 199 V HA 0.624 4.756 4.120 0.020 0.000 0.311 199 V C -0.116 176.017 176.094 0.065 0.000 1.259 199 V CA -0.829 61.498 62.300 0.045 0.000 1.067 199 V CB 2.002 33.886 31.823 0.102 0.000 1.123 199 V HN 0.391 nan 8.190 nan 0.000 0.463 200 S N 1.144 116.895 115.700 0.085 0.000 2.525 200 S HA 0.364 4.846 4.470 0.020 0.000 0.278 200 S C 0.514 175.158 174.600 0.073 0.000 1.234 200 S CA -0.010 58.241 58.200 0.085 0.000 1.058 200 S CB 0.379 63.652 63.200 0.121 0.000 0.983 200 S HN 1.144 nan 8.310 nan 0.000 0.495 201 N N 3.552 122.288 118.700 0.061 0.000 2.295 201 N HA 0.095 4.847 4.740 0.020 0.000 0.221 201 N C -0.536 175.002 175.510 0.047 0.000 1.129 201 N CA -0.156 52.924 53.050 0.050 0.000 0.836 201 N CB 0.083 38.595 38.487 0.042 0.000 1.040 201 N HN 0.636 nan 8.380 nan 0.000 0.494 202 Q N 0.634 120.473 119.800 0.065 0.000 3.300 202 Q HA 0.321 4.673 4.340 0.020 0.000 0.271 202 Q C -2.554 173.519 176.000 0.121 0.000 0.926 202 Q CA -1.444 54.405 55.803 0.077 0.000 0.788 202 Q CB 1.742 30.525 28.738 0.074 0.000 1.385 202 Q HN 0.296 nan 8.270 nan 0.000 0.424 203 P HA 0.270 nan 4.420 nan 0.000 0.279 203 P C -0.514 176.844 177.300 0.097 0.000 1.282 203 P CA -0.241 62.870 63.100 0.019 0.000 0.788 203 P CB 0.703 32.341 31.700 -0.103 0.000 1.139 204 W N -2.159 119.079 121.300 -0.103 0.000 3.025 204 W HA 0.550 5.235 4.660 0.042 0.000 0.343 204 W C -1.496 174.912 176.519 -0.185 0.000 1.246 204 W CA -0.811 56.453 57.345 -0.136 0.000 1.178 204 W CB 0.381 29.745 29.460 -0.159 0.000 1.463 204 W HN 0.450 nan 8.180 nan 0.000 0.578 205 T N -2.427 112.178 114.554 0.085 0.000 2.926 205 T HA 0.474 4.836 4.350 0.020 0.000 0.289 205 T C 0.167 174.880 174.700 0.022 0.000 1.054 205 T CA -0.526 61.519 62.100 -0.092 0.000 1.015 205 T CB 2.027 70.879 68.868 -0.025 0.000 1.167 205 T HN 0.257 nan 8.240 nan 0.000 0.526 206 F N 0.483 120.343 119.950 -0.150 0.000 2.293 206 F HA 0.053 4.587 4.527 0.012 0.000 0.300 206 F C 1.968 177.581 175.800 -0.311 0.000 1.086 206 F CA 1.039 58.867 58.000 -0.287 0.000 1.375 206 F CB -0.429 38.076 39.000 -0.824 0.000 1.045 206 F HN 0.593 nan 8.300 nan 0.000 0.516 207 D N -0.191 120.166 120.400 -0.071 0.000 2.144 207 D HA -0.185 4.467 4.640 0.020 0.000 0.199 207 D C 2.151 178.483 176.300 0.053 0.000 0.984 207 D CA 1.157 55.192 54.000 0.058 0.000 0.834 207 D CB -0.192 40.661 40.800 0.089 0.000 0.955 207 D HN 0.290 nan 8.370 nan 0.000 0.465 208 E N -0.198 120.034 120.200 0.053 0.000 2.106 208 E HA -0.153 4.209 4.350 0.020 0.000 0.192 208 E C 1.942 178.537 176.600 -0.008 0.000 0.984 208 E CA 0.320 56.745 56.400 0.042 0.000 0.806 208 E CB 0.009 29.759 29.700 0.083 0.000 0.750 208 E HN 0.122 nan 8.360 nan 0.000 0.458 209 L N 1.195 122.404 121.223 -0.025 0.000 2.012 209 L HA -0.160 4.192 4.340 0.020 0.000 0.210 209 L C 2.289 179.131 176.870 -0.046 0.000 1.073 209 L CA 2.301 57.058 54.840 -0.138 0.000 0.748 209 L CB -1.074 40.874 42.059 -0.185 0.000 0.891 209 L HN 0.125 nan 8.230 nan 0.000 0.431 210 A N -1.080 121.757 122.820 0.028 0.000 1.873 210 A HA -0.347 3.985 4.320 0.020 0.000 0.218 210 A C 2.231 179.826 177.584 0.019 0.000 1.193 210 A CA 2.253 54.319 52.037 0.048 0.000 0.629 210 A CB -0.806 18.249 19.000 0.093 0.000 0.826 210 A HN 0.661 nan 8.150 nan 0.000 0.447 211 Q N -0.830 118.978 119.800 0.014 0.000 2.112 211 Q HA -0.152 4.200 4.340 0.020 0.000 0.206 211 Q C 2.038 178.029 176.000 -0.015 0.000 0.987 211 Q CA 1.793 57.598 55.803 0.004 0.000 0.858 211 Q CB -0.319 28.423 28.738 0.006 0.000 0.905 211 Q HN 0.764 nan 8.270 nan 0.000 0.420 212 I N -0.087 120.461 120.570 -0.038 0.000 2.394 212 I HA -0.263 3.919 4.170 0.020 0.000 0.251 212 I C 1.984 178.073 176.117 -0.046 0.000 1.136 212 I CA 0.474 61.740 61.300 -0.057 0.000 1.425 212 I CB -0.022 37.914 38.000 -0.107 0.000 1.079 212 I HN 0.209 nan 8.210 nan 0.000 0.425 213 L N 0.079 121.281 121.223 -0.036 0.000 1.994 213 L HA -0.218 4.134 4.340 0.020 0.000 0.208 213 L C 2.714 179.580 176.870 -0.007 0.000 1.071 213 L CA 1.823 56.652 54.840 -0.017 0.000 0.745 213 L CB -0.443 41.617 42.059 0.002 0.000 0.892 213 L HN 0.128 nan 8.230 nan 0.000 0.431 214 S N -0.881 114.819 115.700 -0.000 0.000 2.365 214 S HA -0.293 4.189 4.470 0.020 0.000 0.225 214 S C 1.889 176.487 174.600 -0.003 0.000 1.039 214 S CA 1.609 59.811 58.200 0.003 0.000 1.033 214 S CB -0.447 62.758 63.200 0.007 0.000 0.887 214 S HN 0.444 nan 8.310 nan 0.000 0.447 215 E N 0.181 120.376 120.200 -0.008 0.000 2.097 215 E HA -0.166 4.196 4.350 0.020 0.000 0.196 215 E C 1.877 178.470 176.600 -0.012 0.000 1.000 215 E CA 1.454 57.847 56.400 -0.011 0.000 0.804 215 E CB -0.012 29.678 29.700 -0.018 0.000 0.740 215 E HN 0.313 nan 8.360 nan 0.000 0.454 216 V N 0.035 119.939 119.914 -0.016 0.000 2.500 216 V HA -0.085 4.047 4.120 0.020 0.000 0.243 216 V C 1.534 177.623 176.094 -0.008 0.000 1.039 216 V CA 1.046 63.337 62.300 -0.015 0.000 1.053 216 V CB 0.320 32.130 31.823 -0.022 0.000 0.695 216 V HN 0.290 nan 8.190 nan 0.000 0.463 217 S N 0.236 115.933 115.700 -0.005 0.000 2.414 217 S HA 0.427 4.909 4.470 0.020 0.000 0.267 217 S C 1.385 175.987 174.600 0.003 0.000 1.165 217 S CA 0.279 58.479 58.200 0.000 0.000 1.028 217 S CB 0.540 63.743 63.200 0.004 0.000 1.154 217 S HN 0.293 nan 8.310 nan 0.000 0.472 218 G N 0.417 109.221 108.800 0.006 0.000 2.662 218 G HA2 0.185 4.157 3.960 0.020 0.000 0.215 218 G HA3 0.185 4.157 3.960 0.020 0.000 0.215 218 G C 0.315 175.220 174.900 0.008 0.000 1.310 218 G CA 0.363 45.468 45.100 0.007 0.000 0.849 218 G HN 0.731 nan 8.290 nan 0.000 0.568 219 K N -0.541 119.866 120.400 0.011 0.000 2.346 219 K HA 0.333 4.665 4.320 0.020 0.000 0.238 219 K C -0.406 176.203 176.600 0.014 0.000 1.039 219 K CA -0.908 55.385 56.287 0.012 0.000 0.861 219 K CB 1.039 33.546 32.500 0.013 0.000 1.278 219 K HN -0.108 nan 8.250 nan 0.000 0.460 220 K N 1.319 121.727 120.400 0.013 0.000 2.326 220 K HA -0.097 4.235 4.320 0.020 0.000 0.245 220 K C -0.676 175.936 176.600 0.020 0.000 1.229 220 K CA 0.542 56.839 56.287 0.016 0.000 1.238 220 K CB -1.145 31.364 32.500 0.014 0.000 0.730 220 K HN 0.246 nan 8.250 nan 0.000 0.524 221 V N 3.710 123.639 119.914 0.024 0.000 2.495 221 V HA 0.357 4.489 4.120 0.020 0.000 0.298 221 V C 0.300 176.418 176.094 0.040 0.000 1.031 221 V CA -1.055 61.264 62.300 0.032 0.000 0.871 221 V CB 1.889 33.734 31.823 0.037 0.000 0.988 221 V HN 0.525 nan 8.190 nan 0.000 0.432 222 V N 1.247 121.185 119.914 0.040 0.000 2.994 222 V HA 0.685 4.817 4.120 0.020 0.000 0.318 222 V C -0.361 175.791 176.094 0.096 0.000 1.085 222 V CA -0.811 61.522 62.300 0.055 0.000 0.998 222 V CB 1.715 33.551 31.823 0.022 0.000 1.063 222 V HN 0.882 nan 8.190 nan 0.000 0.447 223 H N 1.487 120.560 119.070 0.005 0.000 2.511 223 H HA 0.550 5.114 4.556 0.014 0.000 0.346 223 H C -0.346 174.947 175.328 -0.060 0.000 1.128 223 H CA -0.083 55.961 56.048 -0.006 0.000 1.342 223 H CB 1.503 31.292 29.762 0.045 0.000 1.470 223 H HN 0.879 nan 8.280 nan 0.000 0.546 224 Q N 5.288 124.713 119.800 -0.625 0.000 3.429 224 Q HA 0.266 4.618 4.340 0.020 0.000 0.237 224 Q C -2.779 172.829 176.000 -0.653 0.000 0.932 224 Q CA -2.086 53.411 55.803 -0.510 0.000 0.731 224 Q CB 1.160 29.688 28.738 -0.351 0.000 1.383 224 Q HN 0.542 nan 8.270 nan 0.000 0.446 225 P HA -0.006 nan 4.420 nan 0.000 0.267 225 P C -0.337 176.800 177.300 -0.272 0.000 1.209 225 P CA 0.239 63.056 63.100 -0.470 0.000 0.763 225 P CB 0.987 32.517 31.700 -0.282 0.000 0.816 226 V N 0.215 119.993 119.914 -0.226 0.000 3.181 226 V HA 0.509 4.641 4.120 0.020 0.000 0.314 226 V C 1.777 177.840 176.094 -0.052 0.000 1.173 226 V CA -0.154 62.066 62.300 -0.132 0.000 1.052 226 V CB 0.853 32.594 31.823 -0.138 0.000 1.123 226 V HN 0.466 nan 8.190 nan 0.000 0.454 227 S N -0.470 115.233 115.700 0.006 0.000 2.368 227 S HA -0.094 4.388 4.470 0.020 0.000 0.224 227 S C 1.093 175.820 174.600 0.212 0.000 1.029 227 S CA 2.210 60.455 58.200 0.075 0.000 0.988 227 S CB -0.824 62.418 63.200 0.070 0.000 0.838 227 S HN 1.807 nan 8.310 nan 0.000 0.462 228 F N -0.841 119.101 119.950 -0.013 0.000 1.885 228 F HA -0.141 4.387 4.527 0.002 0.000 0.376 228 F C 0.659 176.467 175.800 0.013 0.000 0.551 228 F CA 1.018 59.024 58.000 0.010 0.000 2.130 228 F CB -1.052 37.955 39.000 0.011 0.000 2.861 228 F HN 0.259 nan 8.300 nan 0.000 0.243 229 E N 0.141 120.583 120.200 0.402 0.000 2.444 229 E HA 0.066 4.428 4.350 0.020 0.000 0.209 229 E C 1.433 178.119 176.600 0.144 0.000 0.806 229 E CA 0.518 57.089 56.400 0.285 0.000 1.240 229 E CB -0.060 29.755 29.700 0.191 0.000 1.238 229 E HN 0.684 nan 8.360 nan 0.000 0.591 230 E N 1.236 121.506 120.200 0.117 0.000 2.204 230 E HA -0.194 4.168 4.350 0.020 0.000 0.194 230 E C 1.742 178.382 176.600 0.067 0.000 0.989 230 E CA 0.966 57.411 56.400 0.076 0.000 0.824 230 E CB 0.316 30.044 29.700 0.048 0.000 0.756 230 E HN 0.015 nan 8.360 nan 0.000 0.477 231 E N 0.992 121.216 120.200 0.040 0.000 2.072 231 E HA -0.156 4.206 4.350 0.020 0.000 0.190 231 E C 1.736 178.355 176.600 0.032 0.000 0.982 231 E CA 1.175 57.578 56.400 0.005 0.000 0.803 231 E CB 0.062 29.720 29.700 -0.070 0.000 0.755 231 E HN -0.008 nan 8.360 nan 0.000 0.453 232 K N 0.842 121.248 120.400 0.009 0.000 2.127 232 K HA -0.195 4.137 4.320 0.020 0.000 0.208 232 K C 1.922 178.549 176.600 0.044 0.000 1.047 232 K CA 1.641 57.935 56.287 0.012 0.000 0.927 232 K CB -0.716 31.802 32.500 0.031 0.000 0.716 232 K HN 0.370 nan 8.250 nan 0.000 0.450 233 N N -0.157 118.584 118.700 0.068 0.000 2.013 233 N HA -0.145 4.607 4.740 0.020 0.000 0.195 233 N C 1.097 176.651 175.510 0.075 0.000 1.051 233 N CA 0.583 53.673 53.050 0.068 0.000 0.851 233 N CB -0.192 38.346 38.487 0.084 0.000 1.044 233 N HN -0.006 nan 8.380 nan 0.000 0.422 237 N N 0.338 119.027 118.700 -0.020 0.000 2.346 237 N HA 0.471 5.223 4.740 0.020 0.000 0.225 237 N C 0.546 176.005 175.510 -0.085 0.000 1.144 237 N CA 0.807 53.830 53.050 -0.045 0.000 0.837 237 N CB 0.554 39.012 38.487 -0.049 0.000 1.069 237 N HN 0.564 nan 8.380 nan 0.000 0.487 238 A N -0.605 122.176 122.820 -0.066 0.000 2.733 238 A HA 0.448 4.780 4.320 0.020 0.000 0.232 238 A C 0.690 178.255 177.584 -0.030 0.000 1.251 238 A CA 0.197 52.187 52.037 -0.079 0.000 1.015 238 A CB 0.282 19.207 19.000 -0.125 0.000 1.291 238 A HN 0.161 nan 8.150 nan 0.000 0.595 239 G N -0.352 108.443 108.800 -0.008 0.000 2.919 239 G HA2 0.161 4.133 3.960 0.020 0.000 0.225 239 G HA3 0.161 4.133 3.960 0.020 0.000 0.225 239 G C -0.633 174.288 174.900 0.036 0.000 1.117 239 G CA -0.043 45.062 45.100 0.010 0.000 1.033 239 G HN 1.163 nan 8.290 nan 0.000 0.532 240 V N 0.897 120.842 119.914 0.052 0.000 2.668 240 V HA 0.529 4.661 4.120 0.020 0.000 0.304 240 V C -1.961 174.195 176.094 0.102 0.000 1.071 240 V CA -1.620 60.741 62.300 0.102 0.000 0.894 240 V CB 2.370 34.268 31.823 0.125 0.000 1.008 240 V HN 0.312 nan 8.190 nan 0.000 0.425 241 P HA -0.036 nan 4.420 nan 0.000 0.259 241 P C 0.950 178.313 177.300 0.105 0.000 1.163 241 P CA 0.392 63.562 63.100 0.116 0.000 0.760 241 P CB 0.462 32.246 31.700 0.140 0.000 0.762 242 E N 5.279 125.514 120.200 0.059 0.000 2.204 242 E HA -0.115 4.247 4.350 0.020 0.000 0.194 242 E C -1.156 175.450 176.600 0.009 0.000 0.989 242 E CA 0.939 57.357 56.400 0.031 0.000 0.824 242 E CB -1.458 28.258 29.700 0.027 0.000 0.756 242 E HN 0.355 nan 8.360 nan 0.000 0.477 243 P HA -0.052 nan 4.420 nan 0.000 0.217 243 P C 1.266 178.508 177.300 -0.097 0.000 1.154 243 P CA 0.674 63.740 63.100 -0.057 0.000 0.841 243 P CB -0.206 31.452 31.700 -0.070 0.000 0.788 244 F N 1.371 121.211 119.950 -0.183 0.000 2.102 244 F HA -0.092 4.450 4.527 0.026 0.000 0.298 244 F C 2.204 177.947 175.800 -0.094 0.000 1.105 244 F CA 1.402 59.303 58.000 -0.165 0.000 1.239 244 F CB -1.044 37.922 39.000 -0.056 0.000 0.991 244 F HN -0.135 nan 8.300 nan 0.000 0.474 245 A N -0.104 122.614 122.820 -0.171 0.000 1.972 245 A HA -0.171 4.161 4.320 0.020 0.000 0.219 245 A C 2.239 179.676 177.584 -0.246 0.000 1.169 245 A CA 1.660 53.553 52.037 -0.240 0.000 0.635 245 A CB -0.742 18.208 19.000 -0.083 0.000 0.810 245 A HN 0.442 nan 8.150 nan 0.000 0.446 246 E N -0.321 119.772 120.200 -0.177 0.000 2.051 246 E HA -0.169 4.193 4.350 0.020 0.000 0.192 246 E C 1.907 178.384 176.600 -0.204 0.000 0.991 246 E CA 1.100 57.406 56.400 -0.156 0.000 0.799 246 E CB -0.333 29.326 29.700 -0.068 0.000 0.748 246 E HN 0.537 nan 8.360 nan 0.000 0.449 247 I N 0.938 121.368 120.570 -0.233 0.000 2.151 247 I HA -0.297 3.885 4.170 0.020 0.000 0.243 247 I C 2.458 178.433 176.117 -0.237 0.000 1.080 247 I CA 1.536 62.701 61.300 -0.224 0.000 1.339 247 I CB -0.743 37.117 38.000 -0.233 0.000 1.039 247 I HN 0.073 nan 8.210 nan 0.000 0.409 248 T N 0.101 114.454 114.554 -0.335 0.000 2.737 248 T HA -0.147 4.215 4.350 0.020 0.000 0.265 248 T C 1.985 176.494 174.700 -0.318 0.000 1.038 248 T CA 1.505 63.418 62.100 -0.312 0.000 1.144 248 T CB -0.493 68.104 68.868 -0.452 0.000 0.866 248 T HN 0.457 nan 8.240 nan 0.000 0.434 249 A N 1.237 123.875 122.820 -0.303 0.000 1.978 249 A HA 0.122 4.454 4.320 0.020 0.000 0.220 249 A C 2.492 179.829 177.584 -0.413 0.000 1.170 249 A CA 1.827 53.623 52.037 -0.402 0.000 0.636 249 A CB -0.864 17.684 19.000 -0.754 0.000 0.810 249 A HN 0.514 nan 8.150 nan 0.000 0.448 250 A N -0.582 122.083 122.820 -0.258 0.000 2.119 250 A HA 0.143 4.475 4.320 0.020 0.000 0.216 250 A C 1.886 179.467 177.584 -0.005 0.000 1.152 250 A CA 1.028 53.051 52.037 -0.023 0.000 0.708 250 A CB -0.320 18.703 19.000 0.037 0.000 0.805 250 A HN 0.420 nan 8.150 nan 0.000 0.460 251 I N -1.420 119.103 120.570 -0.078 0.000 2.206 251 I HA -0.152 4.030 4.170 0.020 0.000 0.239 251 I C 2.268 178.431 176.117 0.077 0.000 1.078 251 I CA 1.229 62.507 61.300 -0.036 0.000 1.367 251 I CB -1.813 36.125 38.000 -0.103 0.000 1.078 251 I HN 0.336 nan 8.210 nan 0.000 0.413 252 Y N 1.578 121.943 120.300 0.109 0.000 2.102 252 Y HA -0.325 4.229 4.550 0.007 0.000 0.280 252 Y C 2.554 178.470 175.900 0.025 0.000 1.178 252 Y CA 1.858 59.980 58.100 0.036 0.000 1.146 252 Y CB -1.284 37.132 38.460 -0.073 0.000 0.968 252 Y HN 0.359 nan 8.280 nan 0.000 0.504 253 D N -0.724 119.798 120.400 0.203 0.000 2.117 253 D HA -0.169 4.483 4.640 0.020 0.000 0.197 253 D C 2.224 178.615 176.300 0.152 0.000 0.987 253 D CA 1.402 55.525 54.000 0.206 0.000 0.829 253 D CB -0.226 40.776 40.800 0.338 0.000 0.961 253 D HN 0.244 nan 8.370 nan 0.000 0.460 254 A N 0.256 123.155 122.820 0.132 0.000 1.877 254 A HA -0.134 4.198 4.320 0.020 0.000 0.216 254 A C 2.404 180.044 177.584 0.093 0.000 1.186 254 A CA 1.270 53.368 52.037 0.102 0.000 0.620 254 A CB -0.878 18.178 19.000 0.094 0.000 0.822 254 A HN 0.404 nan 8.150 nan 0.000 0.443 255 I N 0.635 121.276 120.570 0.117 0.000 2.208 255 I HA -0.272 3.910 4.170 0.020 0.000 0.245 255 I C 2.845 179.001 176.117 0.065 0.000 1.097 255 I CA 1.727 63.083 61.300 0.093 0.000 1.363 255 I CB -0.288 37.802 38.000 0.150 0.000 1.051 255 I HN 0.540 nan 8.210 nan 0.000 0.413 256 S N 0.541 116.291 115.700 0.084 0.000 2.469 256 S HA -0.141 4.341 4.470 0.020 0.000 0.238 256 S C 1.673 176.298 174.600 0.042 0.000 0.998 256 S CA 0.880 59.116 58.200 0.059 0.000 0.957 256 S CB -0.252 62.988 63.200 0.067 0.000 0.764 256 S HN 0.442 nan 8.310 nan 0.000 0.514 257 K N 0.199 120.627 120.400 0.046 0.000 2.372 257 K HA 0.306 4.638 4.320 0.020 0.000 0.200 257 K C 1.018 177.626 176.600 0.013 0.000 1.022 257 K CA 0.380 56.685 56.287 0.030 0.000 1.125 257 K CB 0.443 32.967 32.500 0.041 0.000 0.855 257 K HN 0.519 nan 8.250 nan 0.000 0.524 258 G N 2.114 110.916 108.800 0.004 0.000 2.159 258 G HA2 -0.295 3.677 3.960 0.020 0.000 0.227 258 G HA3 -0.295 3.677 3.960 0.020 0.000 0.227 258 G C 0.684 175.570 174.900 -0.025 0.000 0.986 258 G CA 0.492 45.577 45.100 -0.024 0.000 0.651 258 G HN 0.357 nan 8.290 nan 0.000 0.523 259 E N 0.835 121.042 120.200 0.012 0.000 2.086 259 E HA -0.024 4.338 4.350 0.020 0.000 0.205 259 E C 2.361 178.967 176.600 0.010 0.000 1.027 259 E CA 2.702 59.123 56.400 0.035 0.000 0.830 259 E CB -0.497 29.256 29.700 0.087 0.000 0.751 259 E HN 1.228 nan 8.360 nan 0.000 0.456 260 A N -0.389 122.427 122.820 -0.007 0.000 2.462 260 A HA 0.208 4.540 4.320 0.020 0.000 0.261 260 A C 1.589 179.117 177.584 -0.093 0.000 1.323 260 A CA 0.599 52.616 52.037 -0.034 0.000 0.913 260 A CB -0.383 18.592 19.000 -0.042 0.000 1.028 260 A HN 0.290 nan 8.150 nan 0.000 0.511 261 S N -0.800 114.838 115.700 -0.104 0.000 2.524 261 S HA 0.112 4.594 4.470 0.020 0.000 0.216 261 S C 0.743 175.254 174.600 -0.149 0.000 0.987 261 S CA 0.145 58.270 58.200 -0.125 0.000 0.909 261 S CB -0.198 62.938 63.200 -0.106 0.000 0.781 261 S HN 0.494 nan 8.310 nan 0.000 0.521 262 K N 2.040 122.311 120.400 -0.215 0.000 2.098 262 K HA 0.499 4.831 4.320 0.020 0.000 0.261 262 K C -0.115 176.370 176.600 -0.192 0.000 0.987 262 K CA -0.103 55.975 56.287 -0.348 0.000 0.916 262 K CB 1.309 33.364 32.500 -0.742 0.000 1.039 262 K HN 0.289 nan 8.250 nan 0.000 0.455 263 T N -1.212 113.277 114.554 -0.108 0.000 2.864 263 T HA 0.626 4.988 4.350 0.020 0.000 0.289 263 T C -0.802 174.036 174.700 0.230 0.000 1.082 263 T CA -0.866 61.300 62.100 0.110 0.000 1.009 263 T CB 1.590 70.490 68.868 0.054 0.000 1.234 263 T HN 0.497 nan 8.240 nan 0.000 0.526 264 S N -1.144 114.693 115.700 0.228 0.000 2.570 264 S HA 0.472 4.954 4.470 0.020 0.000 0.270 264 S C -0.926 173.736 174.600 0.103 0.000 1.149 264 S CA -0.627 57.690 58.200 0.196 0.000 0.837 264 S CB 1.766 65.098 63.200 0.220 0.000 1.124 264 S HN 0.708 nan 8.310 nan 0.000 0.465 265 D N 1.363 121.812 120.400 0.080 0.000 2.349 265 D HA 0.127 4.779 4.640 0.020 0.000 0.214 265 D C 0.716 177.035 176.300 0.031 0.000 1.063 265 D CA 0.199 54.228 54.000 0.049 0.000 0.847 265 D CB 0.084 40.910 40.800 0.044 0.000 0.933 265 D HN 0.506 nan 8.370 nan 0.000 0.513 266 D N 0.695 121.122 120.400 0.044 0.000 2.133 266 D HA -0.178 4.474 4.640 0.020 0.000 0.192 266 D C 2.047 178.302 176.300 -0.074 0.000 1.001 266 D CA 0.665 54.678 54.000 0.022 0.000 0.844 266 D CB -0.091 40.763 40.800 0.090 0.000 0.944 266 D HN 0.192 nan 8.370 nan 0.000 0.447 267 L N 0.643 121.832 121.223 -0.057 0.000 2.027 267 L HA -0.119 4.233 4.340 0.020 0.000 0.206 267 L C 2.178 179.003 176.870 -0.076 0.000 1.074 267 L CA 1.716 56.505 54.840 -0.086 0.000 0.745 267 L CB -0.710 41.323 42.059 -0.044 0.000 0.898 267 L HN 0.008 nan 8.230 nan 0.000 0.433 268 Q N -0.557 119.220 119.800 -0.038 0.000 2.119 268 Q HA -0.250 4.102 4.340 0.020 0.000 0.201 268 Q C 2.150 178.128 176.000 -0.036 0.000 0.972 268 Q CA 1.633 57.420 55.803 -0.028 0.000 0.847 268 Q CB 0.047 28.782 28.738 -0.005 0.000 0.903 268 Q HN 0.481 nan 8.270 nan 0.000 0.433 269 K N -0.085 120.294 120.400 -0.036 0.000 2.209 269 K HA -0.143 4.189 4.320 0.020 0.000 0.204 269 K C 1.862 178.424 176.600 -0.062 0.000 1.048 269 K CA 0.747 57.014 56.287 -0.033 0.000 0.940 269 K CB 0.032 32.525 32.500 -0.012 0.000 0.729 269 K HN 0.111 nan 8.250 nan 0.000 0.451 270 L N 0.216 121.367 121.223 -0.119 0.000 2.127 270 L HA 0.071 4.423 4.340 0.020 0.000 0.203 270 L C 1.689 178.483 176.870 -0.126 0.000 1.080 270 L CA 1.360 56.099 54.840 -0.169 0.000 0.768 270 L CB 0.106 41.974 42.059 -0.318 0.000 0.924 270 L HN 0.222 nan 8.230 nan 0.000 0.444 271 I N -4.737 115.767 120.570 -0.109 0.000 4.227 271 I HA 0.580 4.762 4.170 0.020 0.000 0.334 271 I C 1.001 177.082 176.117 -0.061 0.000 1.341 271 I CA 0.277 61.521 61.300 -0.094 0.000 1.123 271 I CB 0.115 38.048 38.000 -0.111 0.000 1.097 271 I HN 0.195 nan 8.210 nan 0.000 0.399 272 G N 1.530 110.302 108.800 -0.047 0.000 2.568 272 G HA2 -0.223 3.749 3.960 0.020 0.000 0.222 272 G HA3 -0.223 3.749 3.960 0.020 0.000 0.222 272 G C -0.281 174.606 174.900 -0.022 0.000 1.321 272 G CA -0.243 44.840 45.100 -0.029 0.000 0.893 272 G HN 0.439 nan 8.290 nan 0.000 0.569 273 S N 0.144 115.836 115.700 -0.013 0.000 2.810 273 S HA 0.193 4.675 4.470 0.020 0.000 0.329 273 S C 0.946 175.543 174.600 -0.006 0.000 1.231 273 S CA 0.455 58.651 58.200 -0.007 0.000 1.042 273 S CB -0.120 63.077 63.200 -0.005 0.000 0.756 273 S HN 0.649 nan 8.310 nan 0.000 0.504 274 L N 2.638 123.863 121.223 0.003 0.000 2.379 274 L HA 0.291 4.643 4.340 0.020 0.000 0.269 274 L C 0.814 177.690 176.870 0.009 0.000 1.084 274 L CA -0.736 54.109 54.840 0.009 0.000 0.802 274 L CB 0.589 42.662 42.059 0.023 0.000 1.175 274 L HN 0.485 nan 8.230 nan 0.000 0.448 275 T N 2.517 117.078 114.554 0.012 0.000 2.769 275 T HA 0.173 4.535 4.350 0.020 0.000 0.293 275 T C -2.199 172.500 174.700 -0.002 0.000 0.931 275 T CA -0.832 61.271 62.100 0.005 0.000 1.139 275 T CB 0.290 69.163 68.868 0.008 0.000 0.881 275 T HN 0.311 nan 8.240 nan 0.000 0.532 276 P HA 0.053 nan 4.420 nan 0.000 0.266 276 P C 1.006 178.267 177.300 -0.066 0.000 1.195 276 P CA -0.484 62.598 63.100 -0.029 0.000 0.768 276 P CB 0.475 32.158 31.700 -0.028 0.000 0.838 277 L N 4.091 125.246 121.223 -0.113 0.000 2.043 277 L HA -0.226 4.126 4.340 0.020 0.000 0.212 277 L C 2.205 178.962 176.870 -0.189 0.000 1.075 277 L CA 2.064 56.768 54.840 -0.227 0.000 0.752 277 L CB -0.866 40.945 42.059 -0.413 0.000 0.891 277 L HN 0.322 nan 8.230 nan 0.000 0.432 278 K N -0.590 119.728 120.400 -0.138 0.000 2.074 278 K HA -0.227 4.105 4.320 0.020 0.000 0.209 278 K C 2.049 178.603 176.600 -0.076 0.000 1.048 278 K CA 1.817 58.042 56.287 -0.103 0.000 0.926 278 K CB -0.183 32.274 32.500 -0.072 0.000 0.713 278 K HN 0.457 nan 8.250 nan 0.000 0.444 279 E N -0.518 119.645 120.200 -0.061 0.000 2.070 279 E HA -0.196 4.166 4.350 0.020 0.000 0.197 279 E C 1.894 178.468 176.600 -0.043 0.000 1.004 279 E CA 1.991 58.366 56.400 -0.042 0.000 0.805 279 E CB -0.125 29.557 29.700 -0.030 0.000 0.744 279 E HN 0.421 nan 8.360 nan 0.000 0.451 280 T N 0.590 115.110 114.554 -0.056 0.000 2.915 280 T HA -0.074 4.288 4.350 0.020 0.000 0.269 280 T C 2.039 176.707 174.700 -0.053 0.000 1.071 280 T CA 0.657 62.729 62.100 -0.047 0.000 1.132 280 T CB -0.018 68.819 68.868 -0.051 0.000 0.878 280 T HN -0.031 nan 8.240 nan 0.000 0.479 281 V N 1.401 121.266 119.914 -0.081 0.000 2.379 281 V HA -0.117 4.015 4.120 0.020 0.000 0.245 281 V C 2.519 178.589 176.094 -0.041 0.000 1.044 281 V CA 1.365 63.621 62.300 -0.072 0.000 1.036 281 V CB -0.391 31.370 31.823 -0.103 0.000 0.664 281 V HN 0.430 nan 8.190 nan 0.000 0.453 282 K N -0.382 119.994 120.400 -0.039 0.000 2.009 282 K HA -0.232 4.100 4.320 0.020 0.000 0.210 282 K C 2.287 178.877 176.600 -0.017 0.000 1.049 282 K CA 1.534 57.806 56.287 -0.025 0.000 0.929 282 K CB -0.305 32.181 32.500 -0.024 0.000 0.714 282 K HN 0.390 nan 8.250 nan 0.000 0.440 283 Q N -0.196 119.593 119.800 -0.017 0.000 2.181 283 Q HA -0.097 4.255 4.340 0.020 0.000 0.205 283 Q C 1.580 177.576 176.000 -0.006 0.000 0.980 283 Q CA 1.229 57.026 55.803 -0.010 0.000 0.862 283 Q CB -0.051 28.681 28.738 -0.009 0.000 0.905 283 Q HN 0.285 nan 8.270 nan 0.000 0.429 284 A N -0.336 122.481 122.820 -0.006 0.000 2.327 284 A HA 0.259 4.591 4.320 0.020 0.000 0.228 284 A C 0.246 177.832 177.584 0.004 0.000 1.275 284 A CA 0.126 52.165 52.037 0.003 0.000 0.875 284 A CB 0.068 19.073 19.000 0.009 0.000 0.925 284 A HN 0.119 nan 8.150 nan 0.000 0.493 285 L N 0.000 121.223 121.223 -0.001 0.000 2.949 285 L HA 0.000 4.352 4.340 0.020 0.000 0.249 285 L CA 0.000 54.841 54.840 0.001 0.000 0.813 285 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502