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 1op5_1_K DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.100 176.094 0.009 0.000 1.182 2 V CA 0.000 62.305 62.300 0.008 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 V N 3.356 123.274 119.914 0.007 0.000 2.435 3 V HA 0.585 4.706 4.120 0.001 0.000 0.290 3 V C 0.061 176.163 176.094 0.013 0.000 1.030 3 V CA -0.239 62.070 62.300 0.015 0.000 0.881 3 V CB 2.073 33.910 31.823 0.022 0.000 0.983 3 V HN 0.446 nan 8.190 nan 0.000 0.445 4 M N 4.198 123.809 119.600 0.018 0.000 2.047 4 M HA 0.368 4.849 4.480 0.001 0.000 0.342 4 M C -0.334 175.994 176.300 0.047 0.000 1.058 4 M CA -0.175 55.133 55.300 0.014 0.000 0.991 4 M CB 1.022 33.611 32.600 -0.018 0.000 1.474 4 M HN 0.501 nan 8.290 nan 0.000 0.419 5 T N 3.705 118.295 114.554 0.060 0.000 2.749 5 T HA 0.474 4.825 4.350 0.001 0.000 0.287 5 T C 0.228 174.994 174.700 0.109 0.000 0.970 5 T CA -0.745 61.403 62.100 0.081 0.000 0.980 5 T CB 0.916 69.826 68.868 0.071 0.000 0.924 5 T HN 0.590 nan 8.240 nan 0.000 0.456 6 Q N 1.317 121.197 119.800 0.133 0.000 2.215 6 Q HA 0.772 5.112 4.340 0.001 0.000 0.256 6 Q C -0.530 175.564 176.000 0.156 0.000 0.972 6 Q CA -1.141 54.771 55.803 0.182 0.000 0.889 6 Q CB 1.410 30.303 28.738 0.259 0.000 1.281 6 Q HN 0.600 nan 8.270 nan 0.000 0.456 7 S N 0.237 116.035 115.700 0.164 0.000 2.603 7 S HA 0.587 5.057 4.470 0.001 0.000 0.274 7 S C -2.735 171.928 174.600 0.105 0.000 1.168 7 S CA -1.056 57.213 58.200 0.116 0.000 0.963 7 S CB 2.040 65.299 63.200 0.099 0.000 1.078 7 S HN 0.607 nan 8.310 nan 0.000 0.477 8 P HA 0.474 nan 4.420 nan 0.000 0.345 8 P C 0.621 177.969 177.300 0.080 0.000 1.344 8 P CA -0.192 62.949 63.100 0.068 0.000 0.803 8 P CB 0.796 32.526 31.700 0.049 0.000 1.876 9 S N -2.323 113.419 115.700 0.070 0.000 3.036 9 S HA 0.152 4.623 4.470 0.001 0.000 0.194 9 S C 0.744 175.389 174.600 0.076 0.000 0.797 9 S CA 0.353 58.596 58.200 0.072 0.000 0.822 9 S CB -0.728 62.508 63.200 0.060 0.000 0.810 9 S HN 0.442 nan 8.310 nan 0.000 0.629 10 T N 2.439 117.035 114.554 0.069 0.000 2.922 10 T HA 0.622 4.972 4.350 0.001 0.000 0.285 10 T C -1.499 173.247 174.700 0.076 0.000 1.005 10 T CA -0.195 61.952 62.100 0.079 0.000 1.061 10 T CB 0.951 69.861 68.868 0.070 0.000 1.007 10 T HN 0.168 nan 8.240 nan 0.000 0.502 11 L N 2.910 124.188 121.223 0.091 0.000 2.438 11 L HA 0.588 4.929 4.340 0.001 0.000 0.270 11 L C -0.784 176.162 176.870 0.126 0.000 0.972 11 L CA -0.196 54.691 54.840 0.078 0.000 0.831 11 L CB 2.124 44.203 42.059 0.034 0.000 1.273 11 L HN 0.562 nan 8.230 nan 0.000 0.405 12 S N 3.235 119.009 115.700 0.123 0.000 2.669 12 S HA 0.947 5.418 4.470 0.001 0.000 0.315 12 S C -0.342 174.345 174.600 0.144 0.000 1.106 12 S CA -0.079 58.225 58.200 0.174 0.000 1.107 12 S CB 1.224 64.531 63.200 0.179 0.000 0.990 12 S HN 0.885 nan 8.310 nan 0.000 0.471 13 A N 2.709 125.653 122.820 0.207 0.000 2.507 13 A HA 0.992 5.312 4.320 0.001 0.000 0.284 13 A C -0.872 176.882 177.584 0.283 0.000 1.281 13 A CA -0.812 51.322 52.037 0.162 0.000 0.744 13 A CB 1.212 20.251 19.000 0.064 0.000 1.332 13 A HN 0.827 nan 8.150 nan 0.000 0.454 14 S N -1.370 114.473 115.700 0.239 0.000 2.556 14 S HA 0.603 5.073 4.470 0.001 0.000 0.271 14 S C -0.798 173.953 174.600 0.252 0.000 1.135 14 S CA -0.646 57.701 58.200 0.246 0.000 0.858 14 S CB 1.007 64.270 63.200 0.105 0.000 1.114 14 S HN 1.071 nan 8.310 nan 0.000 0.468 15 V N 2.085 122.176 119.914 0.295 0.000 2.673 15 V HA 0.414 4.534 4.120 0.001 0.000 0.303 15 V C 1.632 177.824 176.094 0.165 0.000 1.046 15 V CA 2.097 64.587 62.300 0.317 0.000 1.126 15 V CB 0.287 32.363 31.823 0.421 0.000 0.934 15 V HN 1.727 nan 8.190 nan 0.000 0.487 16 G N 3.993 112.849 108.800 0.095 0.000 2.212 16 G HA2 -0.223 3.738 3.960 0.001 0.000 0.266 16 G HA3 -0.223 3.738 3.960 0.001 0.000 0.266 16 G C 0.043 174.942 174.900 -0.001 0.000 0.978 16 G CA 0.222 45.342 45.100 0.033 0.000 0.632 16 G HN 0.719 nan 8.290 nan 0.000 0.537 17 D N 1.144 121.547 120.400 0.005 0.000 2.419 17 D HA 0.389 5.029 4.640 0.001 0.000 0.236 17 D C 0.825 177.080 176.300 -0.075 0.000 1.165 17 D CA 1.142 55.127 54.000 -0.024 0.000 0.882 17 D CB 0.549 41.342 40.800 -0.011 0.000 1.201 17 D HN 0.218 nan 8.370 nan 0.000 0.443 18 T N -0.076 114.429 114.554 -0.081 0.000 3.016 18 T HA 0.361 4.711 4.350 0.001 0.000 0.335 18 T C 0.761 175.384 174.700 -0.129 0.000 1.176 18 T CA -0.829 61.198 62.100 -0.122 0.000 0.987 18 T CB -0.558 68.242 68.868 -0.113 0.000 1.073 18 T HN 0.336 nan 8.240 nan 0.000 0.547 19 I N 1.101 121.571 120.570 -0.167 0.000 2.815 19 I HA 0.488 4.659 4.170 0.001 0.000 0.291 19 I C 0.579 176.580 176.117 -0.193 0.000 1.209 19 I CA -0.810 60.383 61.300 -0.178 0.000 1.431 19 I CB -0.299 37.556 38.000 -0.242 0.000 1.351 19 I HN 0.807 nan 8.210 nan 0.000 0.585 20 T N 3.789 118.251 114.554 -0.154 0.000 2.829 20 T HA 0.750 5.100 4.350 0.001 0.000 0.280 20 T C -0.418 174.189 174.700 -0.155 0.000 0.999 20 T CA -0.552 61.447 62.100 -0.169 0.000 0.983 20 T CB 1.131 69.928 68.868 -0.117 0.000 0.968 20 T HN 1.041 nan 8.240 nan 0.000 0.446 21 I N 2.302 122.740 120.570 -0.220 0.000 2.707 21 I HA 0.727 4.898 4.170 0.001 0.000 0.309 21 I C 0.502 176.588 176.117 -0.051 0.000 1.001 21 I CA -0.852 60.360 61.300 -0.147 0.000 1.129 21 I CB 1.596 39.447 38.000 -0.248 0.000 1.308 21 I HN 1.034 nan 8.210 nan 0.000 0.466 22 T N 1.675 116.343 114.554 0.191 0.000 3.318 22 T HA 0.168 4.518 4.350 0.001 0.000 0.304 22 T C -0.305 174.647 174.700 0.420 0.000 1.051 22 T CA -0.247 62.030 62.100 0.295 0.000 1.546 22 T CB 0.245 69.204 68.868 0.152 0.000 0.875 22 T HN 0.872 nan 8.240 nan 0.000 0.578 23 c N 2.311 121.327 118.600 0.694 0.000 2.652 23 c HA 0.267 4.838 4.570 0.001 0.000 0.401 23 c C 1.035 175.325 174.090 0.333 0.000 1.292 23 c CA 0.519 57.081 56.329 0.389 0.000 1.785 23 c CB -0.450 42.114 42.510 0.089 0.000 2.659 23 c HN 0.891 nan 8.230 nan 0.000 0.634 24 R N 2.717 123.339 120.500 0.203 0.000 2.912 24 R HA 0.494 4.835 4.340 0.001 0.000 0.278 24 R C -0.728 175.638 176.300 0.111 0.000 1.533 24 R CA -0.072 56.141 56.100 0.187 0.000 1.061 24 R CB 0.292 30.681 30.300 0.148 0.000 1.313 24 R HN 0.877 nan 8.270 nan 0.000 0.443 25 A N 1.642 124.530 122.820 0.114 0.000 2.354 25 A HA 0.258 4.579 4.320 0.001 0.000 0.269 25 A C 0.659 178.264 177.584 0.035 0.000 1.109 25 A CA -0.264 51.789 52.037 0.027 0.000 0.800 25 A CB 1.479 20.449 19.000 -0.050 0.000 1.045 25 A HN 0.636 nan 8.150 nan 0.000 0.489 26 S N 0.897 116.604 115.700 0.013 0.000 2.803 26 S HA 0.257 4.727 4.470 0.001 0.000 0.228 26 S C 0.276 174.880 174.600 0.007 0.000 0.953 26 S CA 0.560 58.770 58.200 0.017 0.000 0.983 26 S CB -1.099 62.112 63.200 0.017 0.000 0.784 26 S HN 0.835 nan 8.310 nan 0.000 0.498 27 Q N -1.269 118.532 119.800 0.000 0.000 3.074 27 Q HA 0.256 4.597 4.340 0.001 0.000 0.329 27 Q C -1.017 174.977 176.000 -0.010 0.000 0.839 27 Q CA -0.972 54.829 55.803 -0.003 0.000 0.853 27 Q CB 0.050 28.782 28.738 -0.011 0.000 1.474 27 Q HN 0.033 nan 8.270 nan 0.000 0.481 28 S N -0.202 115.495 115.700 -0.006 0.000 2.499 28 S HA 0.405 4.875 4.470 0.001 0.000 0.275 28 S C 0.090 174.679 174.600 -0.018 0.000 1.257 28 S CA -0.359 57.846 58.200 0.007 0.000 1.050 28 S CB 0.391 63.597 63.200 0.010 0.000 0.937 28 S HN 0.469 nan 8.310 nan 0.000 0.490 29 I N 3.730 124.304 120.570 0.007 0.000 4.018 29 I HA 0.211 4.382 4.170 0.001 0.000 0.337 29 I C 1.051 177.158 176.117 -0.016 0.000 1.327 29 I CA 0.025 61.290 61.300 -0.058 0.000 1.100 29 I CB -2.355 35.530 38.000 -0.191 0.000 1.025 29 I HN 1.021 nan 8.210 nan 0.000 0.396 30 E N 0.312 120.489 120.200 -0.039 0.000 3.296 30 E HA -0.431 3.919 4.350 0.001 0.000 0.422 30 E C 1.177 177.666 176.600 -0.185 0.000 1.557 30 E CA 1.751 58.036 56.400 -0.192 0.000 1.302 30 E CB -1.449 27.998 29.700 -0.421 0.000 1.497 30 E HN 0.478 nan 8.360 nan 0.000 0.467 31 T N -1.278 112.953 114.554 -0.538 0.000 3.672 31 T HA 0.307 4.657 4.350 0.001 0.000 0.296 31 T C -0.464 174.014 174.700 -0.370 0.000 0.979 31 T CA -0.165 61.742 62.100 -0.322 0.000 1.013 31 T CB -0.515 68.141 68.868 -0.354 0.000 1.184 31 T HN 0.409 nan 8.240 nan 0.000 0.477 32 W N 0.643 121.878 121.300 -0.108 0.000 3.180 32 W HA 0.359 5.019 4.660 0.001 0.000 0.254 32 W C 0.625 176.928 176.519 -0.359 0.000 1.318 32 W CA -0.976 56.150 57.345 -0.364 0.000 1.608 32 W CB 0.372 29.629 29.460 -0.339 0.000 1.124 32 W HN 0.230 nan 8.180 nan 0.000 0.694 33 L N 1.336 122.522 121.223 -0.061 0.000 2.380 33 L HA 0.450 4.791 4.340 0.001 0.000 0.273 33 L C 0.270 177.230 176.870 0.149 0.000 1.138 33 L CA -0.449 54.295 54.840 -0.158 0.000 0.832 33 L CB 0.243 41.945 42.059 -0.596 0.000 1.124 33 L HN -0.082 nan 8.230 nan 0.000 0.454 34 A N 4.614 127.541 122.820 0.179 0.000 2.365 34 A HA 0.645 4.965 4.320 0.001 0.000 0.318 34 A C -1.724 175.896 177.584 0.059 0.000 1.091 34 A CA -0.549 51.637 52.037 0.248 0.000 0.763 34 A CB 0.616 19.824 19.000 0.347 0.000 1.248 34 A HN 0.722 nan 8.150 nan 0.000 0.442 35 W N 1.389 122.810 121.300 0.202 0.000 2.417 35 W HA 0.589 5.249 4.660 0.001 0.000 0.315 35 W C -0.947 175.651 176.519 0.132 0.000 1.045 35 W CA -0.005 57.497 57.345 0.262 0.000 1.221 35 W CB 1.162 30.761 29.460 0.231 0.000 1.309 35 W HN 0.615 nan 8.180 nan 0.000 0.453 36 Y N 2.079 122.644 120.300 0.443 0.000 2.387 36 Y HA 0.323 4.873 4.550 0.001 0.000 0.336 36 Y C 0.493 176.558 175.900 0.276 0.000 1.067 36 Y CA -1.326 56.946 58.100 0.287 0.000 1.114 36 Y CB 1.368 39.944 38.460 0.194 0.000 1.208 36 Y HN 0.341 nan 8.280 nan 0.000 0.458 37 Q N 3.372 123.289 119.800 0.194 0.000 2.226 37 Q HA 0.496 4.836 4.340 0.001 0.000 0.256 37 Q C -1.407 174.576 176.000 -0.029 0.000 0.962 37 Q CA -0.891 54.833 55.803 -0.131 0.000 0.887 37 Q CB 2.298 30.765 28.738 -0.451 0.000 1.282 37 Q HN 0.819 nan 8.270 nan 0.000 0.449 38 Q N 2.182 121.928 119.800 -0.091 0.000 2.295 38 Q HA 0.376 4.717 4.340 0.001 0.000 0.268 38 Q C -1.781 174.193 176.000 -0.045 0.000 1.010 38 Q CA -0.666 55.133 55.803 -0.007 0.000 0.856 38 Q CB 2.030 30.825 28.738 0.096 0.000 1.349 38 Q HN 0.661 nan 8.270 nan 0.000 0.412 39 K N 3.329 123.715 120.400 -0.023 0.000 2.087 39 K HA 0.518 4.838 4.320 0.001 0.000 0.255 39 K C -2.332 174.270 176.600 0.003 0.000 0.988 39 K CA -1.955 54.327 56.287 -0.008 0.000 0.915 39 K CB 1.103 33.608 32.500 0.008 0.000 1.043 39 K HN 0.499 nan 8.250 nan 0.000 0.457 40 P HA -0.069 nan 4.420 nan 0.000 0.269 40 P C 0.381 177.680 177.300 -0.002 0.000 1.209 40 P CA 0.521 63.622 63.100 0.000 0.000 0.776 40 P CB 0.638 32.331 31.700 -0.011 0.000 0.876 41 G N 1.186 109.984 108.800 -0.003 0.000 2.189 41 G HA2 -0.202 3.758 3.960 0.001 0.000 0.267 41 G HA3 -0.202 3.758 3.960 0.001 0.000 0.267 41 G C 0.077 174.974 174.900 -0.005 0.000 0.975 41 G CA 0.338 45.435 45.100 -0.005 0.000 0.644 41 G HN 0.655 nan 8.290 nan 0.000 0.537 42 K N -0.312 120.086 120.400 -0.005 0.000 2.433 42 K HA 0.862 5.182 4.320 0.001 0.000 0.252 42 K C 0.323 176.917 176.600 -0.011 0.000 1.015 42 K CA -0.255 56.029 56.287 -0.005 0.000 0.860 42 K CB 1.202 33.702 32.500 0.001 0.000 1.359 42 K HN 0.752 nan 8.250 nan 0.000 0.452 43 A N 1.876 124.690 122.820 -0.011 0.000 2.346 43 A HA 0.487 4.807 4.320 0.001 0.000 0.252 43 A C -2.050 175.532 177.584 -0.003 0.000 1.089 43 A CA -0.796 51.231 52.037 -0.017 0.000 0.797 43 A CB -0.574 18.422 19.000 -0.008 0.000 1.047 43 A HN 0.489 nan 8.150 nan 0.000 0.494 44 P HA 0.453 nan 4.420 nan 0.000 0.280 44 P C -1.165 176.204 177.300 0.115 0.000 1.272 44 P CA -0.511 62.623 63.100 0.056 0.000 0.819 44 P CB 0.919 32.627 31.700 0.013 0.000 1.122 45 K N 0.365 120.853 120.400 0.147 0.000 2.324 45 K HA 0.403 4.723 4.320 0.001 0.000 0.253 45 K C -0.568 176.052 176.600 0.034 0.000 0.932 45 K CA -1.075 55.261 56.287 0.082 0.000 0.799 45 K CB 1.294 33.786 32.500 -0.012 0.000 1.154 45 K HN 0.251 nan 8.250 nan 0.000 0.425 46 L N 3.708 124.865 121.223 -0.111 0.000 2.514 46 L HA 0.007 4.348 4.340 0.001 0.000 0.280 46 L C 0.102 176.852 176.870 -0.201 0.000 1.223 46 L CA 0.934 55.542 54.840 -0.387 0.000 0.864 46 L CB 0.249 42.148 42.059 -0.267 0.000 1.118 46 L HN 0.758 nan 8.230 nan 0.000 0.494 47 L N 4.114 125.245 121.223 -0.153 0.000 2.666 47 L HA 0.349 4.689 4.340 0.001 0.000 0.184 47 L C -0.207 176.693 176.870 0.050 0.000 1.092 47 L CA 0.210 55.000 54.840 -0.084 0.000 0.857 47 L CB 0.285 42.283 42.059 -0.101 0.000 1.281 47 L HN 0.381 nan 8.230 nan 0.000 0.489 48 I N -0.733 119.929 120.570 0.153 0.000 2.656 48 I HA 0.443 4.614 4.170 0.001 0.000 0.292 48 I C -0.968 175.336 176.117 0.311 0.000 1.144 48 I CA -0.988 60.438 61.300 0.210 0.000 1.038 48 I CB 1.480 39.629 38.000 0.248 0.000 1.244 48 I HN 0.224 nan 8.210 nan 0.000 0.420 49 Y N 1.182 121.577 120.300 0.157 0.000 2.773 49 Y HA 0.683 5.233 4.550 0.001 0.000 0.323 49 Y C 0.597 176.682 175.900 0.310 0.000 1.183 49 Y CA -1.914 56.334 58.100 0.248 0.000 1.144 49 Y CB 0.473 39.021 38.460 0.145 0.000 1.340 49 Y HN 0.492 nan 8.280 nan 0.000 0.531 50 K N 0.585 121.281 120.400 0.494 0.000 3.078 50 K HA -0.308 4.013 4.320 0.001 0.000 0.261 50 K C 0.903 177.572 176.600 0.115 0.000 0.947 50 K CA 0.980 57.412 56.287 0.241 0.000 0.702 50 K CB -1.567 30.994 32.500 0.102 0.000 1.318 50 K HN 1.505 nan 8.250 nan 0.000 0.473 51 A N -1.585 121.373 122.820 0.229 0.000 4.529 51 A HA -0.378 3.943 4.320 0.001 0.000 0.259 51 A C 1.369 179.116 177.584 0.271 0.000 0.736 51 A CA 3.163 55.400 52.037 0.333 0.000 1.138 51 A CB -1.802 17.448 19.000 0.416 0.000 1.079 51 A HN 1.264 nan 8.150 nan 0.000 0.725 52 S N -3.713 112.056 115.700 0.115 0.000 2.700 52 S HA 0.339 4.810 4.470 0.001 0.000 0.272 52 S C 0.217 174.800 174.600 -0.029 0.000 1.052 52 S CA 1.067 59.301 58.200 0.055 0.000 1.317 52 S CB 0.053 63.265 63.200 0.020 0.000 1.212 52 S HN 0.885 nan 8.310 nan 0.000 0.675 53 T N 3.910 118.370 114.554 -0.157 0.000 2.806 53 T HA 0.542 4.892 4.350 0.001 0.000 0.290 53 T C -0.989 173.582 174.700 -0.215 0.000 0.966 53 T CA -0.212 61.713 62.100 -0.292 0.000 1.060 53 T CB 1.117 69.626 68.868 -0.598 0.000 0.927 53 T HN 0.195 nan 8.240 nan 0.000 0.485 54 L N 5.006 126.192 121.223 -0.062 0.000 2.268 54 L HA 0.336 4.677 4.340 0.001 0.000 0.289 54 L C 0.413 177.339 176.870 0.093 0.000 1.064 54 L CA -0.580 54.280 54.840 0.033 0.000 0.824 54 L CB 0.239 42.327 42.059 0.048 0.000 1.202 54 L HN 0.404 nan 8.230 nan 0.000 0.433 55 K N 2.692 123.194 120.400 0.170 0.000 2.504 55 K HA -0.015 4.305 4.320 0.001 0.000 0.278 55 K C -0.108 176.545 176.600 0.089 0.000 1.025 55 K CA 0.250 56.645 56.287 0.179 0.000 1.093 55 K CB 0.029 32.605 32.500 0.127 0.000 0.873 55 K HN 0.652 nan 8.250 nan 0.000 0.483 56 T N 2.052 116.655 114.554 0.082 0.000 2.866 56 T HA 0.207 4.557 4.350 0.001 0.000 0.293 56 T C 1.340 176.062 174.700 0.036 0.000 1.005 56 T CA 0.698 62.831 62.100 0.054 0.000 1.162 56 T CB 0.312 69.207 68.868 0.046 0.000 0.968 56 T HN 0.721 nan 8.240 nan 0.000 0.530 57 G N 2.162 110.983 108.800 0.036 0.000 2.279 57 G HA2 -0.258 3.702 3.960 0.001 0.000 0.223 57 G HA3 -0.258 3.702 3.960 0.001 0.000 0.223 57 G C 0.219 175.134 174.900 0.026 0.000 1.015 57 G CA -0.240 44.877 45.100 0.028 0.000 0.621 57 G HN 0.828 nan 8.290 nan 0.000 0.506 58 V N 3.580 123.505 119.914 0.018 0.000 2.655 58 V HA 0.377 4.498 4.120 0.001 0.000 0.300 58 V C -0.822 175.315 176.094 0.073 0.000 1.044 58 V CA -0.538 61.761 62.300 -0.002 0.000 1.095 58 V CB 0.987 32.782 31.823 -0.046 0.000 0.952 58 V HN 0.271 nan 8.190 nan 0.000 0.485 59 P HA 0.099 nan 4.420 nan 0.000 0.272 59 P C 0.647 178.062 177.300 0.191 0.000 1.254 59 P CA -0.177 63.028 63.100 0.175 0.000 0.795 59 P CB 0.385 32.221 31.700 0.226 0.000 1.022 60 S N -0.606 115.169 115.700 0.125 0.000 2.548 60 S HA -0.008 4.462 4.470 0.001 0.000 0.215 60 S C 1.401 176.042 174.600 0.069 0.000 0.976 60 S CA -0.181 58.077 58.200 0.097 0.000 0.908 60 S CB -0.563 62.671 63.200 0.055 0.000 0.781 60 S HN 0.277 nan 8.310 nan 0.000 0.519 61 R N 0.177 120.700 120.500 0.038 0.000 2.117 61 R HA -0.005 4.335 4.340 0.001 0.000 0.243 61 R C -0.120 176.074 176.300 -0.177 0.000 1.143 61 R CA 0.824 56.858 56.100 -0.111 0.000 0.968 61 R CB -0.752 29.412 30.300 -0.226 0.000 0.863 61 R HN 0.420 nan 8.270 nan 0.000 0.444 62 F N 1.613 121.547 119.950 -0.027 0.000 2.443 62 F HA 0.115 4.643 4.527 0.001 0.000 0.353 62 F C 0.740 176.513 175.800 -0.045 0.000 1.101 62 F CA 0.318 58.291 58.000 -0.044 0.000 1.226 62 F CB 1.089 40.086 39.000 -0.004 0.000 1.140 62 F HN 0.075 nan 8.300 nan 0.000 0.557 63 S N 0.587 116.337 115.700 0.085 0.000 2.627 63 S HA 0.718 5.189 4.470 0.001 0.000 0.268 63 S C -0.663 173.932 174.600 -0.008 0.000 1.130 63 S CA -0.900 57.330 58.200 0.049 0.000 0.819 63 S CB 0.942 64.158 63.200 0.026 0.000 1.100 63 S HN 0.876 nan 8.310 nan 0.000 0.465 64 G N -0.330 108.493 108.800 0.039 0.000 2.705 64 G HA2 0.798 4.759 3.960 0.001 0.000 0.299 64 G HA3 0.798 4.759 3.960 0.001 0.000 0.299 64 G C -0.849 174.090 174.900 0.065 0.000 1.315 64 G CA -0.691 44.459 45.100 0.082 0.000 1.045 64 G HN 1.249 nan 8.290 nan 0.000 0.517 65 S N -2.193 113.577 115.700 0.116 0.000 2.556 65 S HA 0.716 5.187 4.470 0.001 0.000 0.280 65 S C -0.548 174.051 174.600 -0.001 0.000 1.141 65 S CA 0.355 58.570 58.200 0.024 0.000 0.883 65 S CB 1.228 64.419 63.200 -0.016 0.000 1.103 65 S HN 2.306 nan 8.310 nan 0.000 0.453 66 G N 1.466 110.120 108.800 -0.243 0.000 2.318 66 G HA2 0.496 4.456 3.960 0.001 0.000 0.302 66 G HA3 0.496 4.456 3.960 0.001 0.000 0.302 66 G C -1.102 173.231 174.900 -0.946 0.000 1.633 66 G CA 0.119 44.677 45.100 -0.903 0.000 0.965 66 G HN 1.927 nan 8.290 nan 0.000 0.698 67 S N -0.207 114.699 115.700 -1.323 0.000 2.635 67 S HA 0.735 5.206 4.470 0.001 0.000 0.327 67 S C 0.683 175.122 174.600 -0.267 0.000 0.917 67 S CA 0.542 58.445 58.200 -0.495 0.000 0.827 67 S CB 0.853 63.894 63.200 -0.265 0.000 1.065 67 S HN 3.169 nan 8.310 nan 0.000 0.474 68 G N 3.053 111.849 108.800 -0.006 0.000 2.553 68 G HA2 -0.218 3.743 3.960 0.001 0.000 0.242 68 G HA3 -0.218 3.743 3.960 0.001 0.000 0.242 68 G C 0.758 175.756 174.900 0.164 0.000 1.277 68 G CA 0.824 45.954 45.100 0.051 0.000 0.910 68 G HN 1.913 nan 8.290 nan 0.000 0.576 69 T N 0.189 114.799 114.554 0.092 0.000 2.760 69 T HA 0.014 4.365 4.350 0.001 0.000 0.269 69 T C 1.047 175.878 174.700 0.218 0.000 1.047 69 T CA 2.367 64.547 62.100 0.134 0.000 1.139 69 T CB -0.107 68.802 68.868 0.068 0.000 0.855 69 T HN 0.635 nan 8.240 nan 0.000 0.471 70 E N -0.258 119.981 120.200 0.065 0.000 2.202 70 E HA 0.698 5.048 4.350 0.001 0.000 0.272 70 E C -1.336 175.125 176.600 -0.233 0.000 0.951 70 E CA -0.860 55.557 56.400 0.029 0.000 0.813 70 E CB 0.895 30.576 29.700 -0.032 0.000 1.151 70 E HN 0.230 nan 8.360 nan 0.000 0.398 71 F N 0.556 120.580 119.950 0.123 0.000 2.651 71 F HA 0.304 4.831 4.527 0.001 0.000 0.327 71 F C -0.665 175.337 175.800 0.338 0.000 1.133 71 F CA -0.588 57.539 58.000 0.211 0.000 1.076 71 F CB 2.131 41.251 39.000 0.199 0.000 1.315 71 F HN 0.292 nan 8.300 nan 0.000 0.499 72 T N 3.699 118.526 114.554 0.455 0.000 2.933 72 T HA 0.723 5.073 4.350 0.001 0.000 0.305 72 T C -2.123 172.598 174.700 0.035 0.000 1.092 72 T CA -0.598 61.656 62.100 0.256 0.000 1.008 72 T CB 1.509 70.419 68.868 0.070 0.000 1.102 72 T HN 0.547 nan 8.240 nan 0.000 0.469 73 L N 4.429 125.378 121.223 -0.457 0.000 2.317 73 L HA 0.838 5.178 4.340 0.001 0.000 0.281 73 L C -0.098 176.521 176.870 -0.418 0.000 1.024 73 L CA 0.068 54.492 54.840 -0.693 0.000 0.810 73 L CB 1.848 43.027 42.059 -1.468 0.000 1.240 73 L HN 0.956 nan 8.230 nan 0.000 0.427 74 T N 2.160 116.543 114.554 -0.285 0.000 2.824 74 T HA 0.684 5.034 4.350 0.001 0.000 0.282 74 T C -0.373 174.151 174.700 -0.293 0.000 0.993 74 T CA -0.593 61.357 62.100 -0.249 0.000 0.967 74 T CB 1.047 69.814 68.868 -0.167 0.000 0.960 74 T HN 0.329 nan 8.240 nan 0.000 0.441 75 I N 2.555 122.891 120.570 -0.390 0.000 2.336 75 I HA 0.457 4.627 4.170 0.001 0.000 0.292 75 I C 0.537 176.402 176.117 -0.420 0.000 0.991 75 I CA -0.938 60.009 61.300 -0.588 0.000 1.227 75 I CB 1.034 38.585 38.000 -0.749 0.000 1.366 75 I HN 0.954 nan 8.210 nan 0.000 0.466 76 S N 3.679 119.161 115.700 -0.364 0.000 3.170 76 S HA 0.618 5.089 4.470 0.001 0.000 0.257 76 S C 0.705 175.198 174.600 -0.179 0.000 1.284 76 S CA -0.153 57.915 58.200 -0.219 0.000 0.973 76 S CB 0.223 63.334 63.200 -0.148 0.000 1.330 76 S HN 1.745 nan 8.310 nan 0.000 0.493 77 G N 2.558 111.254 108.800 -0.173 0.000 2.897 77 G HA2 -0.135 3.825 3.960 0.001 0.000 0.436 77 G HA3 -0.135 3.825 3.960 0.001 0.000 0.436 77 G C -0.539 174.290 174.900 -0.119 0.000 1.079 77 G CA -1.173 43.858 45.100 -0.115 0.000 1.090 77 G HN 0.468 nan 8.290 nan 0.000 0.480 78 L N 1.695 122.838 121.223 -0.133 0.000 2.615 78 L HA 0.109 4.449 4.340 0.001 0.000 0.284 78 L C 1.319 178.206 176.870 0.029 0.000 1.237 78 L CA 0.904 55.656 54.840 -0.148 0.000 0.905 78 L CB 0.060 41.991 42.059 -0.214 0.000 1.149 78 L HN 0.710 nan 8.230 nan 0.000 0.499 79 Q N 2.349 122.184 119.800 0.060 0.000 2.204 79 Q HA 0.245 4.586 4.340 0.001 0.000 0.254 79 Q C 0.615 176.871 176.000 0.427 0.000 0.981 79 Q CA -0.859 55.089 55.803 0.241 0.000 0.897 79 Q CB 0.776 29.624 28.738 0.183 0.000 1.273 79 Q HN 0.330 nan 8.270 nan 0.000 0.464 80 F N 1.610 121.730 119.950 0.283 0.000 2.065 80 F HA -0.283 4.245 4.527 0.001 0.000 0.298 80 F C 1.971 177.997 175.800 0.376 0.000 1.112 80 F CA 2.251 60.476 58.000 0.376 0.000 1.212 80 F CB -0.323 38.787 39.000 0.183 0.000 0.975 80 F HN 0.787 nan 8.300 nan 0.000 0.476 81 D N 0.146 120.823 120.400 0.462 0.000 2.126 81 D HA -0.232 4.409 4.640 0.001 0.000 0.190 81 D C 1.518 177.997 176.300 0.298 0.000 1.001 81 D CA 1.888 56.080 54.000 0.319 0.000 0.841 81 D CB -0.309 40.633 40.800 0.235 0.000 0.949 81 D HN 0.189 nan 8.370 nan 0.000 0.446 82 D N -0.766 119.799 120.400 0.274 0.000 2.417 82 D HA -0.169 4.471 4.640 0.001 0.000 0.225 82 D C -0.032 176.356 176.300 0.147 0.000 0.983 82 D CA 0.398 54.549 54.000 0.251 0.000 0.949 82 D CB -0.574 40.278 40.800 0.087 0.000 0.879 82 D HN 0.329 nan 8.370 nan 0.000 0.520 83 F N 0.853 120.909 119.950 0.177 0.000 2.462 83 F HA 0.382 4.910 4.527 0.001 0.000 0.360 83 F C 0.902 176.797 175.800 0.159 0.000 1.134 83 F CA -0.219 57.874 58.000 0.154 0.000 1.148 83 F CB 0.550 39.565 39.000 0.026 0.000 1.147 83 F HN -0.160 nan 8.300 nan 0.000 0.550 84 A N 1.877 124.903 122.820 0.343 0.000 2.540 84 A HA 0.646 4.966 4.320 0.001 0.000 0.291 84 A C -0.761 176.846 177.584 0.037 0.000 1.083 84 A CA -0.852 51.241 52.037 0.093 0.000 0.650 84 A CB 0.685 19.620 19.000 -0.108 0.000 1.292 84 A HN 0.268 nan 8.150 nan 0.000 0.435 85 T N 1.314 115.819 114.554 -0.082 0.000 2.832 85 T HA 0.541 4.891 4.350 0.001 0.000 0.296 85 T C -0.901 173.662 174.700 -0.228 0.000 0.968 85 T CA 0.828 62.897 62.100 -0.051 0.000 1.107 85 T CB -0.295 68.506 68.868 -0.111 0.000 0.916 85 T HN 0.318 nan 8.240 nan 0.000 0.517 86 Y N 1.400 121.682 120.300 -0.030 0.000 2.519 86 Y HA 0.538 5.089 4.550 0.001 0.000 0.324 86 Y C 0.623 176.558 175.900 0.058 0.000 1.214 86 Y CA -0.811 57.352 58.100 0.105 0.000 1.260 86 Y CB 1.285 39.859 38.460 0.190 0.000 1.311 86 Y HN 0.702 nan 8.280 nan 0.000 0.505 87 H N -0.784 118.620 119.070 0.556 0.000 3.029 87 H HA 0.572 5.129 4.556 0.001 0.000 0.358 87 H C -1.510 174.091 175.328 0.455 0.000 1.129 87 H CA -1.004 55.296 56.048 0.420 0.000 1.230 87 H CB 1.393 31.308 29.762 0.255 0.000 1.827 87 H HN 0.844 nan 8.280 nan 0.000 0.530 88 c N 2.652 121.431 118.600 0.298 0.000 2.547 88 c HA 0.692 5.263 4.570 0.001 0.000 0.313 88 c C -0.735 173.300 174.090 -0.092 0.000 1.191 88 c CA -0.738 55.471 56.329 -0.199 0.000 1.474 88 c CB 1.308 43.029 42.510 -1.315 0.000 2.081 88 c HN 0.884 nan 8.230 nan 0.000 0.476 89 Q N 3.044 122.771 119.800 -0.122 0.000 2.413 89 Q HA 0.400 4.740 4.340 0.001 0.000 0.276 89 Q C -1.401 174.431 176.000 -0.280 0.000 1.099 89 Q CA -0.271 55.305 55.803 -0.378 0.000 0.814 89 Q CB 1.598 29.609 28.738 -1.213 0.000 1.379 89 Q HN 1.031 nan 8.270 nan 0.000 0.436 90 H N 3.693 122.538 119.070 -0.375 0.000 2.761 90 H HA 0.165 4.721 4.556 0.001 0.000 0.284 90 H C -1.397 173.803 175.328 -0.214 0.000 1.105 90 H CA -0.519 55.361 56.048 -0.280 0.000 1.352 90 H CB 0.191 29.804 29.762 -0.249 0.000 1.423 90 H HN 0.607 nan 8.280 nan 0.000 0.464 91 Y N 5.050 125.105 120.300 -0.408 0.000 2.504 91 Y HA 0.534 5.084 4.550 0.001 0.000 0.351 91 Y C -0.404 175.128 175.900 -0.615 0.000 0.988 91 Y CA -0.554 57.266 58.100 -0.467 0.000 1.239 91 Y CB 0.006 38.353 38.460 -0.188 0.000 1.128 91 Y HN 0.624 nan 8.280 nan 0.000 0.525 92 A N 4.517 127.000 122.820 -0.562 0.000 3.155 92 A HA 0.685 5.005 4.320 0.001 0.000 0.170 92 A C 1.429 178.741 177.584 -0.453 0.000 2.084 92 A CA 0.258 51.942 52.037 -0.588 0.000 1.019 92 A CB -0.888 17.837 19.000 -0.459 0.000 1.912 92 A HN 0.943 nan 8.150 nan 0.000 0.816 93 G N -2.517 106.022 108.800 -0.434 0.000 2.687 93 G HA2 0.268 4.229 3.960 0.001 0.000 0.222 93 G HA3 0.268 4.229 3.960 0.001 0.000 0.222 93 G C 0.534 175.049 174.900 -0.641 0.000 1.445 93 G CA 0.399 45.143 45.100 -0.595 0.000 0.836 93 G HN 0.549 nan 8.290 nan 0.000 0.598 94 Y N 1.760 121.992 120.300 -0.113 0.000 2.625 94 Y HA 0.477 5.027 4.550 0.001 0.000 0.285 94 Y C 0.592 176.434 175.900 -0.096 0.000 1.168 94 Y CA -0.526 57.519 58.100 -0.091 0.000 1.250 94 Y CB 0.368 38.788 38.460 -0.067 0.000 1.130 94 Y HN 0.101 nan 8.280 nan 0.000 0.526 95 S N 0.050 115.715 115.700 -0.058 0.000 2.776 95 S HA 0.933 5.404 4.470 0.001 0.000 0.292 95 S C -0.932 173.555 174.600 -0.188 0.000 1.187 95 S CA -0.812 57.334 58.200 -0.089 0.000 0.834 95 S CB 1.943 65.093 63.200 -0.084 0.000 1.199 95 S HN 0.146 nan 8.310 nan 0.000 0.514 96 A N -0.003 122.694 122.820 -0.206 0.000 2.571 96 A HA 0.730 5.050 4.320 0.001 0.000 0.296 96 A C -1.123 176.290 177.584 -0.286 0.000 1.005 96 A CA -0.544 51.294 52.037 -0.331 0.000 0.682 96 A CB 1.072 19.875 19.000 -0.328 0.000 1.292 96 A HN 0.709 nan 8.150 nan 0.000 0.420 97 T N 0.941 115.265 114.554 -0.383 0.000 2.956 97 T HA 0.697 5.047 4.350 0.001 0.000 0.312 97 T C -1.390 173.098 174.700 -0.354 0.000 1.151 97 T CA -0.118 61.839 62.100 -0.239 0.000 1.024 97 T CB 0.581 69.410 68.868 -0.066 0.000 1.140 97 T HN 0.495 nan 8.240 nan 0.000 0.473 98 F N 0.568 120.489 119.950 -0.049 0.000 2.575 98 F HA 0.731 5.259 4.527 0.001 0.000 0.330 98 F C 1.190 176.990 175.800 0.000 0.000 1.056 98 F CA -0.659 57.312 58.000 -0.048 0.000 0.964 98 F CB 1.282 40.231 39.000 -0.086 0.000 1.258 98 F HN 0.675 nan 8.300 nan 0.000 0.484 99 G N -0.101 108.842 108.800 0.239 0.000 2.535 99 G HA2 0.261 4.221 3.960 0.001 0.000 0.282 99 G HA3 0.261 4.221 3.960 0.001 0.000 0.282 99 G C 0.308 175.344 174.900 0.228 0.000 1.350 99 G CA -0.410 44.804 45.100 0.190 0.000 1.039 99 G HN 0.666 nan 8.290 nan 0.000 0.509 100 Q N -0.776 119.131 119.800 0.179 0.000 2.398 100 Q HA 0.255 4.595 4.340 0.001 0.000 0.204 100 Q C 0.815 176.903 176.000 0.147 0.000 0.932 100 Q CA 0.909 56.800 55.803 0.148 0.000 0.916 100 Q CB 0.127 28.930 28.738 0.110 0.000 1.024 100 Q HN 1.720 nan 8.270 nan 0.000 0.504 101 G N 0.928 109.821 108.800 0.155 0.000 3.322 101 G HA2 -0.163 3.798 3.960 0.001 0.000 0.686 101 G HA3 -0.163 3.798 3.960 0.001 0.000 0.686 101 G C -0.856 174.073 174.900 0.049 0.000 1.015 101 G CA -0.111 44.979 45.100 -0.016 0.000 0.826 101 G HN 0.148 nan 8.290 nan 0.000 0.538 102 T N 2.990 117.606 114.554 0.104 0.000 2.749 102 T HA 0.576 4.926 4.350 0.001 0.000 0.287 102 T C 0.944 175.733 174.700 0.148 0.000 0.970 102 T CA -0.434 61.743 62.100 0.129 0.000 0.980 102 T CB 0.378 69.338 68.868 0.154 0.000 0.924 102 T HN 0.829 nan 8.240 nan 0.000 0.456 103 R N 2.267 122.839 120.500 0.120 0.000 2.404 103 R HA 0.701 5.042 4.340 0.001 0.000 0.291 103 R C -1.252 175.159 176.300 0.185 0.000 1.025 103 R CA -0.683 55.514 56.100 0.161 0.000 0.991 103 R CB 0.845 31.218 30.300 0.122 0.000 1.053 103 R HN 0.313 nan 8.270 nan 0.000 0.479 104 V N 3.170 123.236 119.914 0.253 0.000 2.409 104 V HA 0.273 4.393 4.120 0.001 0.000 0.291 104 V C -0.264 176.051 176.094 0.368 0.000 1.020 104 V CA -0.433 61.993 62.300 0.211 0.000 0.848 104 V CB 1.376 33.253 31.823 0.089 0.000 0.990 104 V HN 0.976 nan 8.190 nan 0.000 0.430 105 E N 4.493 124.928 120.200 0.391 0.000 2.378 105 E HA 0.529 4.879 4.350 0.001 0.000 0.265 105 E C -1.500 175.342 176.600 0.403 0.000 0.932 105 E CA -0.722 55.927 56.400 0.416 0.000 0.795 105 E CB 2.404 32.274 29.700 0.283 0.000 1.296 105 E HN 0.325 nan 8.360 nan 0.000 0.438 106 I N 2.710 123.294 120.570 0.023 0.000 2.281 106 I HA 0.170 4.341 4.170 0.001 0.000 0.293 106 I C 0.461 176.555 176.117 -0.039 0.000 1.085 106 I CA -0.492 60.615 61.300 -0.323 0.000 1.257 106 I CB -0.086 37.407 38.000 -0.845 0.000 1.430 106 I HN 0.574 nan 8.210 nan 0.000 0.489 107 K N 5.322 125.754 120.400 0.053 0.000 2.511 107 K HA 0.046 4.367 4.320 0.001 0.000 0.277 107 K C 0.246 176.727 176.600 -0.198 0.000 1.025 107 K CA 0.687 56.975 56.287 0.002 0.000 1.112 107 K CB 0.251 32.761 32.500 0.018 0.000 0.859 107 K HN 0.827 nan 8.250 nan 0.000 0.485 108 R N 1.082 121.298 120.500 -0.473 0.000 2.566 108 R HA 0.184 4.525 4.340 0.001 0.000 0.271 108 R C -1.106 174.853 176.300 -0.567 0.000 1.071 108 R CA -0.831 54.952 56.100 -0.529 0.000 0.915 108 R CB 0.820 30.778 30.300 -0.570 0.000 1.228 108 R HN 0.469 nan 8.270 nan 0.000 0.449 109 T N 0.868 115.251 114.554 -0.285 0.000 2.499 109 T HA -0.108 4.243 4.350 0.001 0.000 0.208 109 T C 0.345 174.926 174.700 -0.199 0.000 1.023 109 T CA 0.075 62.064 62.100 -0.185 0.000 1.166 109 T CB -0.027 68.770 68.868 -0.118 0.000 0.998 109 T HN 0.437 nan 8.240 nan 0.000 0.447 110 V N 5.080 124.969 119.914 -0.041 0.000 2.540 110 V HA 0.453 4.573 4.120 0.001 0.000 0.297 110 V C 0.939 177.089 176.094 0.094 0.000 1.024 110 V CA 0.595 62.960 62.300 0.109 0.000 1.105 110 V CB -0.010 31.854 31.823 0.069 0.000 0.938 110 V HN 1.205 nan 8.190 nan 0.000 0.482 111 A N 5.680 128.639 122.820 0.232 0.000 2.332 111 A HA 0.802 5.122 4.320 0.001 0.000 0.300 111 A C 0.252 178.036 177.584 0.333 0.000 1.153 111 A CA -0.230 51.933 52.037 0.210 0.000 0.764 111 A CB 0.996 20.097 19.000 0.169 0.000 1.174 111 A HN 1.362 nan 8.150 nan 0.000 0.467 112 A N 4.641 127.557 122.820 0.160 0.000 2.584 112 A HA 0.467 4.788 4.320 0.001 0.000 0.239 112 A C -2.167 175.588 177.584 0.285 0.000 1.043 112 A CA -0.315 51.844 52.037 0.203 0.000 0.756 112 A CB -0.506 18.524 19.000 0.050 0.000 0.963 112 A HN 0.560 nan 8.150 nan 0.000 0.511 113 P HA 0.205 nan 4.420 nan 0.000 0.287 113 P C -0.306 177.033 177.300 0.064 0.000 1.307 113 P CA -0.286 62.939 63.100 0.208 0.000 0.777 113 P CB 0.770 32.511 31.700 0.067 0.000 0.883 114 S N 2.501 118.238 115.700 0.062 0.000 2.558 114 S HA 0.268 4.739 4.470 0.001 0.000 0.291 114 S C 0.711 175.197 174.600 -0.191 0.000 1.306 114 S CA -0.445 57.714 58.200 -0.068 0.000 1.056 114 S CB -0.101 63.173 63.200 0.123 0.000 0.836 114 S HN 0.368 nan 8.310 nan 0.000 0.504 115 V N 0.602 120.121 119.914 -0.658 0.000 3.141 115 V HA 0.834 4.954 4.120 0.001 0.000 0.312 115 V C -1.071 174.222 176.094 -1.335 0.000 1.157 115 V CA -1.182 60.735 62.300 -0.638 0.000 1.041 115 V CB 1.254 32.852 31.823 -0.374 0.000 1.071 115 V HN 0.895 nan 8.190 nan 0.000 0.441 116 F N -0.388 119.437 119.950 -0.208 0.000 3.130 116 F HA 0.331 4.858 4.527 0.001 0.000 0.349 116 F C -0.500 174.970 175.800 -0.549 0.000 1.158 116 F CA -0.363 57.430 58.000 -0.344 0.000 1.274 116 F CB 0.819 39.574 39.000 -0.409 0.000 1.594 116 F HN 0.293 nan 8.300 nan 0.000 0.720 117 I N 3.038 123.509 120.570 -0.165 0.000 2.588 117 I HA 0.266 4.437 4.170 0.001 0.000 0.283 117 I C -0.351 175.730 176.117 -0.060 0.000 1.119 117 I CA -0.193 61.073 61.300 -0.057 0.000 1.419 117 I CB 0.353 38.484 38.000 0.219 0.000 1.394 117 I HN 0.376 nan 8.210 nan 0.000 0.562 118 F N 7.397 127.447 119.950 0.167 0.000 2.403 118 F HA 0.508 5.035 4.527 0.001 0.000 0.355 118 F C -2.048 173.733 175.800 -0.033 0.000 1.119 118 F CA -3.591 54.440 58.000 0.052 0.000 1.007 118 F CB 1.228 40.278 39.000 0.084 0.000 1.194 118 F HN 0.295 nan 8.300 nan 0.000 0.443 119 P HA 0.216 nan 4.420 nan 0.000 0.285 119 P C -2.471 174.798 177.300 -0.052 0.000 1.259 119 P CA -1.368 61.622 63.100 -0.184 0.000 0.794 119 P CB 0.218 31.535 31.700 -0.638 0.000 0.940 120 P HA -0.115 nan 4.420 nan 0.000 0.266 120 P C 0.508 177.738 177.300 -0.117 0.000 1.162 120 P CA 0.607 63.661 63.100 -0.077 0.000 0.758 120 P CB 0.265 31.873 31.700 -0.152 0.000 0.774 121 S N 0.643 116.276 115.700 -0.111 0.000 2.634 121 S HA 0.055 4.526 4.470 0.001 0.000 0.261 121 S C 1.061 175.589 174.600 -0.121 0.000 1.271 121 S CA -0.265 57.871 58.200 -0.107 0.000 0.985 121 S CB 0.317 63.461 63.200 -0.093 0.000 0.968 121 S HN 0.341 nan 8.310 nan 0.000 0.568 122 D N 0.639 120.978 120.400 -0.102 0.000 2.162 122 D HA 0.016 4.656 4.640 0.001 0.000 0.203 122 D C 1.834 178.081 176.300 -0.089 0.000 0.967 122 D CA 0.972 54.910 54.000 -0.103 0.000 0.840 122 D CB -0.009 40.746 40.800 -0.074 0.000 0.972 122 D HN 0.668 nan 8.370 nan 0.000 0.482 123 E N 0.456 120.612 120.200 -0.073 0.000 2.033 123 E HA -0.286 4.064 4.350 0.001 0.000 0.199 123 E C 1.996 178.557 176.600 -0.065 0.000 1.011 123 E CA 1.142 57.506 56.400 -0.061 0.000 0.815 123 E CB 0.046 29.714 29.700 -0.054 0.000 0.755 123 E HN 0.190 nan 8.360 nan 0.000 0.451 124 Q N 0.356 120.112 119.800 -0.072 0.000 1.985 124 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 124 Q C 2.360 178.307 176.000 -0.088 0.000 0.996 124 Q CA 1.553 57.312 55.803 -0.072 0.000 0.851 124 Q CB -0.461 28.234 28.738 -0.072 0.000 0.921 124 Q HN 0.339 nan 8.270 nan 0.000 0.418 125 L N 1.632 122.777 121.223 -0.130 0.000 2.082 125 L HA -0.278 4.062 4.340 0.001 0.000 0.223 125 L C 2.198 178.997 176.870 -0.118 0.000 1.086 125 L CA 2.172 56.908 54.840 -0.173 0.000 0.793 125 L CB -0.769 41.139 42.059 -0.252 0.000 0.896 125 L HN 0.248 nan 8.230 nan 0.000 0.441 126 K N -1.471 118.874 120.400 -0.091 0.000 2.296 126 K HA -0.077 4.244 4.320 0.001 0.000 0.200 126 K C 2.159 178.730 176.600 -0.048 0.000 1.048 126 K CA 0.941 57.191 56.287 -0.062 0.000 0.966 126 K CB -0.059 32.409 32.500 -0.053 0.000 0.754 126 K HN 0.473 nan 8.250 nan 0.000 0.466 127 S N -0.185 115.486 115.700 -0.049 0.000 2.440 127 S HA -0.138 4.332 4.470 0.001 0.000 0.240 127 S C 1.219 175.799 174.600 -0.035 0.000 1.014 127 S CA 1.647 59.824 58.200 -0.038 0.000 0.980 127 S CB -0.243 62.934 63.200 -0.038 0.000 0.775 127 S HN 0.529 nan 8.310 nan 0.000 0.499 128 G N -1.213 107.561 108.800 -0.044 0.000 2.143 128 G HA2 -0.109 3.852 3.960 0.001 0.000 0.175 128 G HA3 -0.109 3.852 3.960 0.001 0.000 0.175 128 G C 0.071 174.952 174.900 -0.032 0.000 1.004 128 G CA 0.028 45.106 45.100 -0.036 0.000 0.671 128 G HN 0.718 nan 8.290 nan 0.000 0.512 129 T N 0.063 114.590 114.554 -0.046 0.000 3.032 129 T HA 0.705 5.055 4.350 0.001 0.000 0.312 129 T C 0.049 174.724 174.700 -0.042 0.000 1.078 129 T CA 0.464 62.547 62.100 -0.028 0.000 1.028 129 T CB 1.683 70.539 68.868 -0.020 0.000 1.091 129 T HN 1.458 nan 8.240 nan 0.000 0.457 130 A N 2.206 125.029 122.820 0.005 0.000 2.316 130 A HA 0.770 5.091 4.320 0.001 0.000 0.284 130 A C 0.073 177.666 177.584 0.016 0.000 1.115 130 A CA -0.381 51.682 52.037 0.042 0.000 0.812 130 A CB 0.584 19.735 19.000 0.251 0.000 1.064 130 A HN 0.652 nan 8.150 nan 0.000 0.489 131 S N 0.712 116.421 115.700 0.015 0.000 2.775 131 S HA 0.434 4.905 4.470 0.001 0.000 0.277 131 S C -0.974 173.657 174.600 0.052 0.000 1.156 131 S CA -0.401 57.808 58.200 0.015 0.000 1.081 131 S CB 1.171 64.379 63.200 0.014 0.000 1.054 131 S HN 0.653 nan 8.310 nan 0.000 0.482 132 V N 4.332 124.266 119.914 0.033 0.000 2.235 132 V HA 0.315 4.435 4.120 0.001 0.000 0.266 132 V C -0.188 176.131 176.094 0.375 0.000 1.055 132 V CA -0.710 61.647 62.300 0.095 0.000 0.844 132 V CB 0.783 32.528 31.823 -0.129 0.000 1.097 132 V HN 0.651 nan 8.190 nan 0.000 0.453 133 V N 1.915 122.103 119.914 0.458 0.000 2.408 133 V HA 0.253 4.373 4.120 0.001 0.000 0.267 133 V C 0.867 177.149 176.094 0.314 0.000 1.047 133 V CA -0.498 62.116 62.300 0.522 0.000 0.937 133 V CB 0.837 32.946 31.823 0.476 0.000 0.999 133 V HN 0.832 nan 8.190 nan 0.000 0.472 134 c N 5.897 124.618 118.600 0.202 0.000 2.775 134 c HA 0.364 4.935 4.570 0.001 0.000 0.391 134 c C 0.239 174.275 174.090 -0.090 0.000 1.295 134 c CA -0.073 56.184 56.329 -0.119 0.000 2.119 134 c CB -0.040 42.303 42.510 -0.278 0.000 2.705 134 c HN 0.930 nan 8.230 nan 0.000 0.710 135 L N 4.109 125.263 121.223 -0.115 0.000 2.482 135 L HA 0.469 4.810 4.340 0.001 0.000 0.269 135 L C -0.978 175.948 176.870 0.094 0.000 0.967 135 L CA -0.564 54.295 54.840 0.033 0.000 0.851 135 L CB 1.361 43.431 42.059 0.018 0.000 1.242 135 L HN 0.648 nan 8.230 nan 0.000 0.404 136 L N 4.319 125.618 121.223 0.128 0.000 3.096 136 L HA 0.332 4.672 4.340 0.001 0.000 0.247 136 L C 0.390 177.443 176.870 0.305 0.000 1.321 136 L CA -0.103 54.830 54.840 0.156 0.000 1.044 136 L CB 0.118 42.256 42.059 0.131 0.000 1.434 136 L HN 0.634 nan 8.230 nan 0.000 0.533 137 N N 0.641 119.498 118.700 0.262 0.000 2.292 137 N HA -0.147 4.593 4.740 0.001 0.000 0.242 137 N C 0.439 176.087 175.510 0.230 0.000 1.243 137 N CA 0.605 53.800 53.050 0.242 0.000 0.851 137 N CB 0.261 38.919 38.487 0.284 0.000 1.093 137 N HN 0.299 nan 8.380 nan 0.000 0.450 138 N N 1.358 120.138 118.700 0.133 0.000 2.718 138 N HA -0.260 4.481 4.740 0.001 0.000 0.268 138 N C -0.744 174.846 175.510 0.133 0.000 0.965 138 N CA 1.025 54.127 53.050 0.088 0.000 0.817 138 N CB -1.087 37.459 38.487 0.099 0.000 0.914 138 N HN 0.444 nan 8.380 nan 0.000 0.558 139 F N -0.916 119.079 119.950 0.074 0.000 2.561 139 F HA 0.784 5.312 4.527 0.001 0.000 0.384 139 F C -0.274 175.587 175.800 0.102 0.000 1.131 139 F CA -1.155 56.881 58.000 0.059 0.000 1.133 139 F CB 0.891 39.787 39.000 -0.172 0.000 1.506 139 F HN 0.018 nan 8.300 nan 0.000 0.499 140 Y N 0.136 120.812 120.300 0.627 0.000 2.368 140 Y HA 0.316 4.866 4.550 0.001 0.000 0.331 140 Y C -3.232 172.890 175.900 0.370 0.000 1.380 140 Y CA -1.742 56.490 58.100 0.219 0.000 1.395 140 Y CB 0.942 39.388 38.460 -0.024 0.000 1.291 140 Y HN 0.436 nan 8.280 nan 0.000 0.463 141 P HA 0.490 nan 4.420 nan 0.000 0.301 141 P C 0.121 177.238 177.300 -0.306 0.000 1.309 141 P CA -0.356 62.038 63.100 -1.177 0.000 0.782 141 P CB 1.293 32.475 31.700 -0.862 0.000 1.282 142 R N 0.720 121.026 120.500 -0.324 0.000 2.107 142 R HA -0.096 4.244 4.340 0.001 0.000 0.223 142 R C 0.136 176.525 176.300 0.147 0.000 1.138 142 R CA 1.146 57.365 56.100 0.199 0.000 0.900 142 R CB -1.056 29.457 30.300 0.354 0.000 0.814 142 R HN 0.572 nan 8.270 nan 0.000 0.437 143 E N 1.062 121.296 120.200 0.057 0.000 1.537 143 E HA -0.218 4.133 4.350 0.001 0.000 0.325 143 E C -0.738 175.820 176.600 -0.070 0.000 0.543 143 E CA 0.711 57.113 56.400 0.004 0.000 1.199 143 E CB -0.609 29.093 29.700 0.002 0.000 0.592 143 E HN 0.445 nan 8.360 nan 0.000 0.371 144 A N 2.995 125.725 122.820 -0.151 0.000 3.042 144 A HA 0.815 5.135 4.320 0.001 0.000 0.229 144 A C -0.429 177.059 177.584 -0.159 0.000 1.185 144 A CA -0.625 51.255 52.037 -0.262 0.000 0.844 144 A CB 1.698 20.293 19.000 -0.675 0.000 1.403 144 A HN 0.356 nan 8.150 nan 0.000 0.555 145 K N -0.139 120.147 120.400 -0.190 0.000 2.582 145 K HA 0.484 4.804 4.320 0.001 0.000 0.259 145 K C -2.364 174.136 176.600 -0.166 0.000 0.973 145 K CA -0.215 55.994 56.287 -0.131 0.000 0.880 145 K CB 2.043 34.489 32.500 -0.091 0.000 1.310 145 K HN 0.444 nan 8.250 nan 0.000 0.443 146 V N 4.606 124.426 119.914 -0.156 0.000 2.444 146 V HA 0.349 4.469 4.120 0.001 0.000 0.294 146 V C -0.268 175.712 176.094 -0.190 0.000 1.022 146 V CA -0.821 61.340 62.300 -0.231 0.000 0.850 146 V CB 1.756 33.425 31.823 -0.257 0.000 0.992 146 V HN 0.622 nan 8.190 nan 0.000 0.426 147 Q N 2.570 122.248 119.800 -0.204 0.000 2.214 147 Q HA 0.456 4.797 4.340 0.001 0.000 0.251 147 Q C -1.156 174.739 176.000 -0.175 0.000 0.936 147 Q CA -0.312 55.425 55.803 -0.110 0.000 0.894 147 Q CB 2.703 31.407 28.738 -0.057 0.000 1.252 147 Q HN 0.731 nan 8.270 nan 0.000 0.448 148 W N 0.872 122.178 121.300 0.010 0.000 2.781 148 W HA 0.402 5.062 4.660 0.001 0.000 0.345 148 W C -0.360 176.163 176.519 0.007 0.000 1.085 148 W CA -0.657 56.703 57.345 0.025 0.000 1.198 148 W CB 1.606 31.092 29.460 0.044 0.000 1.423 148 W HN 0.425 nan 8.180 nan 0.000 0.532 149 K N 1.478 122.066 120.400 0.313 0.000 2.745 149 K HA 0.317 4.638 4.320 0.001 0.000 0.293 149 K C -1.628 174.998 176.600 0.044 0.000 1.271 149 K CA -0.697 55.664 56.287 0.124 0.000 1.060 149 K CB 0.145 32.675 32.500 0.050 0.000 1.394 149 K HN 0.143 nan 8.250 nan 0.000 0.537 150 V N 2.733 122.645 119.914 -0.005 0.000 2.356 150 V HA 0.086 4.207 4.120 0.001 0.000 0.258 150 V C -0.012 175.889 176.094 -0.320 0.000 1.065 150 V CA -0.171 62.029 62.300 -0.167 0.000 0.935 150 V CB -0.172 31.572 31.823 -0.132 0.000 1.061 150 V HN 0.852 nan 8.190 nan 0.000 0.484 151 D N 4.475 124.669 120.400 -0.343 0.000 3.508 151 D HA -0.186 4.455 4.640 0.001 0.000 0.232 151 D C 0.755 176.935 176.300 -0.201 0.000 1.131 151 D CA 0.424 54.236 54.000 -0.315 0.000 1.040 151 D CB -0.595 39.933 40.800 -0.454 0.000 0.879 151 D HN 0.784 nan 8.370 nan 0.000 0.407 152 N N -1.157 117.463 118.700 -0.135 0.000 2.584 152 N HA -0.257 4.484 4.740 0.001 0.000 0.247 152 N C -0.061 175.410 175.510 -0.066 0.000 1.103 152 N CA 1.490 54.490 53.050 -0.083 0.000 0.769 152 N CB -0.292 38.154 38.487 -0.069 0.000 1.033 152 N HN 0.647 nan 8.380 nan 0.000 0.553 153 A N -0.687 122.087 122.820 -0.076 0.000 2.294 153 A HA 0.673 4.993 4.320 0.001 0.000 0.330 153 A C -0.409 177.175 177.584 0.000 0.000 1.133 153 A CA -0.525 51.487 52.037 -0.041 0.000 0.836 153 A CB 1.093 20.061 19.000 -0.054 0.000 1.190 153 A HN 0.144 nan 8.150 nan 0.000 0.492 154 L N 1.365 122.601 121.223 0.020 0.000 2.313 154 L HA 0.379 4.719 4.340 0.001 0.000 0.283 154 L C -0.677 176.235 176.870 0.068 0.000 1.013 154 L CA -0.150 54.719 54.840 0.048 0.000 0.816 154 L CB 1.574 43.653 42.059 0.035 0.000 1.236 154 L HN 0.723 nan 8.230 nan 0.000 0.419 155 Q N 3.058 122.926 119.800 0.114 0.000 2.509 155 Q HA 0.251 4.592 4.340 0.001 0.000 0.230 155 Q C -0.030 176.041 176.000 0.119 0.000 1.089 155 Q CA -0.262 55.610 55.803 0.115 0.000 0.901 155 Q CB 0.802 29.616 28.738 0.127 0.000 1.208 155 Q HN 0.600 nan 8.270 nan 0.000 0.529 156 S N 0.174 115.920 115.700 0.076 0.000 2.430 156 S HA 0.557 5.027 4.470 0.001 0.000 0.289 156 S C 0.912 175.543 174.600 0.052 0.000 1.143 156 S CA 0.106 58.345 58.200 0.066 0.000 1.067 156 S CB 0.975 64.203 63.200 0.048 0.000 0.964 156 S HN 0.871 nan 8.310 nan 0.000 0.485 157 G N 3.239 112.074 108.800 0.058 0.000 2.212 157 G HA2 -0.218 3.742 3.960 0.001 0.000 0.255 157 G HA3 -0.218 3.742 3.960 0.001 0.000 0.255 157 G C -0.017 174.897 174.900 0.023 0.000 1.062 157 G CA 0.025 45.150 45.100 0.041 0.000 0.815 157 G HN 1.068 nan 8.290 nan 0.000 0.497 158 N N -0.588 118.119 118.700 0.011 0.000 2.377 158 N HA 0.361 5.102 4.740 0.001 0.000 0.259 158 N C -0.034 175.440 175.510 -0.061 0.000 1.332 158 N CA 0.326 53.359 53.050 -0.029 0.000 0.877 158 N CB 0.419 38.875 38.487 -0.051 0.000 1.299 158 N HN 0.934 nan 8.380 nan 0.000 0.501 159 S N -0.804 114.897 115.700 0.002 0.000 2.535 159 S HA 0.469 4.939 4.470 0.001 0.000 0.272 159 S C -1.271 173.404 174.600 0.125 0.000 1.149 159 S CA -0.863 57.366 58.200 0.048 0.000 0.888 159 S CB 2.122 65.402 63.200 0.134 0.000 1.110 159 S HN 0.066 nan 8.310 nan 0.000 0.463 160 Q N 0.863 120.754 119.800 0.152 0.000 2.327 160 Q HA 0.349 4.690 4.340 0.001 0.000 0.270 160 Q C -1.139 174.955 176.000 0.157 0.000 1.022 160 Q CA -0.294 55.591 55.803 0.136 0.000 0.773 160 Q CB 1.909 30.703 28.738 0.093 0.000 1.251 160 Q HN 0.656 nan 8.270 nan 0.000 0.457 161 E N 1.518 121.796 120.200 0.131 0.000 2.052 161 E HA 0.158 4.508 4.350 0.001 0.000 0.283 161 E C -0.725 175.930 176.600 0.091 0.000 1.071 161 E CA -0.206 56.263 56.400 0.115 0.000 0.851 161 E CB 1.299 31.055 29.700 0.093 0.000 1.066 161 E HN 0.237 nan 8.360 nan 0.000 0.396 162 S N 2.708 118.464 115.700 0.093 0.000 2.475 162 S HA 0.268 4.738 4.470 0.001 0.000 0.281 162 S C -0.322 174.318 174.600 0.068 0.000 1.198 162 S CA -0.585 57.657 58.200 0.070 0.000 1.063 162 S CB 0.840 64.077 63.200 0.063 0.000 0.972 162 S HN 0.253 nan 8.310 nan 0.000 0.486 163 V N 4.983 124.923 119.914 0.044 0.000 2.483 163 V HA 0.384 4.505 4.120 0.001 0.000 0.295 163 V C 0.652 176.719 176.094 -0.044 0.000 1.035 163 V CA -0.521 61.793 62.300 0.023 0.000 0.896 163 V CB 2.109 33.953 31.823 0.034 0.000 0.986 163 V HN 0.932 nan 8.190 nan 0.000 0.447 164 T N 4.380 118.886 114.554 -0.080 0.000 2.898 164 T HA 0.188 4.538 4.350 0.001 0.000 0.301 164 T C 0.155 174.679 174.700 -0.293 0.000 1.049 164 T CA 0.066 62.083 62.100 -0.139 0.000 1.095 164 T CB 0.680 69.481 68.868 -0.112 0.000 0.976 164 T HN 0.774 nan 8.240 nan 0.000 0.539 165 E N 0.697 120.744 120.200 -0.256 0.000 2.385 165 E HA 0.205 4.555 4.350 0.001 0.000 0.254 165 E C 0.124 176.497 176.600 -0.379 0.000 1.228 165 E CA -0.480 55.708 56.400 -0.352 0.000 0.956 165 E CB 0.574 30.162 29.700 -0.187 0.000 1.116 165 E HN 0.482 nan 8.360 nan 0.000 0.507 166 Q N 0.936 120.536 119.800 -0.334 0.000 2.364 166 Q HA -0.018 4.322 4.340 0.001 0.000 0.267 166 Q C -0.916 175.067 176.000 -0.028 0.000 0.999 166 Q CA 0.042 55.792 55.803 -0.087 0.000 0.886 166 Q CB 0.703 29.505 28.738 0.106 0.000 1.243 166 Q HN 0.398 nan 8.270 nan 0.000 0.415 167 D N 0.158 120.583 120.400 0.042 0.000 2.423 167 D HA -0.070 4.570 4.640 0.001 0.000 0.238 167 D C 0.924 177.232 176.300 0.013 0.000 1.142 167 D CA 0.564 54.574 54.000 0.015 0.000 0.884 167 D CB 0.895 41.712 40.800 0.029 0.000 1.199 167 D HN 0.521 nan 8.370 nan 0.000 0.438 168 S N 2.461 118.174 115.700 0.022 0.000 2.414 168 S HA -0.074 4.396 4.470 0.001 0.000 0.227 168 S C 1.410 176.041 174.600 0.053 0.000 1.022 168 S CA 0.796 59.024 58.200 0.047 0.000 0.958 168 S CB 0.032 63.258 63.200 0.043 0.000 0.797 168 S HN 0.432 nan 8.310 nan 0.000 0.493 169 K N 1.018 121.439 120.400 0.034 0.000 2.166 169 K HA 0.116 4.436 4.320 0.001 0.000 0.201 169 K C 1.114 177.729 176.600 0.024 0.000 1.052 169 K CA 1.226 57.532 56.287 0.032 0.000 0.969 169 K CB 0.088 32.602 32.500 0.024 0.000 0.761 169 K HN 0.653 nan 8.250 nan 0.000 0.459 170 D N -2.186 118.223 120.400 0.016 0.000 2.525 170 D HA 0.079 4.720 4.640 0.001 0.000 0.231 170 D C -0.450 175.840 176.300 -0.017 0.000 1.216 170 D CA -0.184 53.816 54.000 -0.000 0.000 0.813 170 D CB 0.504 41.307 40.800 0.005 0.000 1.108 170 D HN -0.126 nan 8.370 nan 0.000 0.524 171 S N -0.571 115.130 115.700 0.001 0.000 3.635 171 S HA -0.177 4.293 4.470 0.001 0.000 0.328 171 S C 0.628 175.272 174.600 0.074 0.000 1.135 171 S CA 1.088 59.289 58.200 0.003 0.000 0.942 171 S CB -2.647 60.494 63.200 -0.098 0.000 0.930 171 S HN 0.860 nan 8.310 nan 0.000 0.512 172 T N -1.962 112.653 114.554 0.101 0.000 2.893 172 T HA 0.832 5.182 4.350 0.001 0.000 0.281 172 T C -0.503 174.377 174.700 0.299 0.000 1.027 172 T CA -0.593 61.575 62.100 0.114 0.000 0.953 172 T CB 0.986 69.876 68.868 0.035 0.000 1.434 172 T HN 0.131 nan 8.240 nan 0.000 0.597 173 Y N -1.284 118.762 120.300 -0.422 0.000 2.615 173 Y HA 0.715 5.265 4.550 0.001 0.000 0.341 173 Y C -0.399 175.131 175.900 -0.617 0.000 1.089 173 Y CA -1.820 55.918 58.100 -0.603 0.000 1.049 173 Y CB 2.177 39.990 38.460 -1.078 0.000 1.296 173 Y HN 0.831 nan 8.280 nan 0.000 0.470 174 S N 1.258 116.846 115.700 -0.186 0.000 2.548 174 S HA 0.699 5.170 4.470 0.001 0.000 0.276 174 S C -0.996 173.667 174.600 0.105 0.000 1.129 174 S CA -0.535 57.658 58.200 -0.011 0.000 0.931 174 S CB 2.269 65.491 63.200 0.037 0.000 1.068 174 S HN 0.535 nan 8.310 nan 0.000 0.480 175 L N 1.633 123.012 121.223 0.260 0.000 2.693 175 L HA 0.899 5.240 4.340 0.001 0.000 0.253 175 L C -0.374 176.582 176.870 0.144 0.000 1.155 175 L CA -0.133 54.833 54.840 0.210 0.000 1.026 175 L CB 1.722 43.927 42.059 0.244 0.000 1.817 175 L HN 0.831 nan 8.230 nan 0.000 0.556 176 S N 0.168 115.938 115.700 0.117 0.000 2.944 176 S HA 0.101 4.572 4.470 0.001 0.000 0.151 176 S C -1.134 173.555 174.600 0.149 0.000 0.679 176 S CA -0.602 57.677 58.200 0.131 0.000 0.788 176 S CB -0.699 62.585 63.200 0.140 0.000 1.439 176 S HN 0.440 nan 8.310 nan 0.000 0.533 177 S N 2.889 118.676 115.700 0.144 0.000 2.499 177 S HA 0.614 5.084 4.470 0.001 0.000 0.275 177 S C 0.166 175.069 174.600 0.504 0.000 1.257 177 S CA -0.063 58.297 58.200 0.268 0.000 1.050 177 S CB 0.939 64.216 63.200 0.128 0.000 0.937 177 S HN 0.753 nan 8.310 nan 0.000 0.490 178 T N 3.124 117.948 114.554 0.450 0.000 3.327 178 T HA 0.241 4.591 4.350 0.001 0.000 0.373 178 T C -0.177 174.606 174.700 0.139 0.000 1.589 178 T CA -0.596 61.688 62.100 0.306 0.000 1.497 178 T CB -0.238 68.744 68.868 0.190 0.000 1.032 178 T HN 0.508 nan 8.240 nan 0.000 0.640 179 L N 2.199 123.384 121.223 -0.063 0.000 2.500 179 L HA 0.415 4.755 4.340 0.001 0.000 0.272 179 L C 0.036 176.752 176.870 -0.257 0.000 1.149 179 L CA 0.669 55.248 54.840 -0.436 0.000 0.897 179 L CB 0.256 41.516 42.059 -1.333 0.000 1.178 179 L HN 0.296 nan 8.230 nan 0.000 0.473 180 T N 6.053 120.527 114.554 -0.132 0.000 2.902 180 T HA 0.647 4.997 4.350 0.001 0.000 0.280 180 T C -0.587 174.064 174.700 -0.082 0.000 0.992 180 T CA -0.470 61.582 62.100 -0.081 0.000 1.015 180 T CB 0.872 69.722 68.868 -0.030 0.000 1.044 180 T HN 0.580 nan 8.240 nan 0.000 0.520 181 L N 2.143 123.344 121.223 -0.037 0.000 2.795 181 L HA 0.227 4.568 4.340 0.001 0.000 0.260 181 L C -0.234 176.658 176.870 0.036 0.000 0.935 181 L CA -0.639 54.198 54.840 -0.005 0.000 0.985 181 L CB 2.098 44.152 42.059 -0.008 0.000 1.433 181 L HN 0.741 nan 8.230 nan 0.000 0.447 182 S N 2.157 117.876 115.700 0.031 0.000 2.584 182 S HA 0.120 4.590 4.470 0.001 0.000 0.270 182 S C 0.938 175.575 174.600 0.061 0.000 1.346 182 S CA -0.470 57.748 58.200 0.030 0.000 1.018 182 S CB 1.917 65.126 63.200 0.015 0.000 0.899 182 S HN 0.734 nan 8.310 nan 0.000 0.542 183 K N 1.345 121.767 120.400 0.038 0.000 2.009 183 K HA -0.157 4.164 4.320 0.001 0.000 0.210 183 K C 2.280 178.928 176.600 0.080 0.000 1.049 183 K CA 1.338 57.651 56.287 0.043 0.000 0.929 183 K CB -0.813 31.685 32.500 -0.004 0.000 0.714 183 K HN 0.715 nan 8.250 nan 0.000 0.440 184 A N 1.695 124.543 122.820 0.046 0.000 1.884 184 A HA -0.291 4.030 4.320 0.001 0.000 0.219 184 A C 1.658 179.271 177.584 0.050 0.000 1.197 184 A CA 2.511 54.571 52.037 0.038 0.000 0.637 184 A CB -1.050 17.958 19.000 0.012 0.000 0.827 184 A HN 0.583 nan 8.150 nan 0.000 0.450 185 D N -1.980 118.449 120.400 0.048 0.000 2.097 185 D HA -0.142 4.498 4.640 0.001 0.000 0.195 185 D C 1.752 178.127 176.300 0.124 0.000 0.989 185 D CA 1.512 55.527 54.000 0.025 0.000 0.827 185 D CB -0.536 40.275 40.800 0.019 0.000 0.966 185 D HN 0.692 nan 8.370 nan 0.000 0.456 186 Y N 1.227 121.573 120.300 0.076 0.000 2.034 186 Y HA -0.224 4.327 4.550 0.001 0.000 0.269 186 Y C 1.359 177.370 175.900 0.186 0.000 1.125 186 Y CA 1.148 59.352 58.100 0.174 0.000 1.097 186 Y CB -0.035 38.445 38.460 0.033 0.000 0.978 186 Y HN -0.185 nan 8.280 nan 0.000 0.480 187 E N 1.385 121.877 120.200 0.486 0.000 3.577 187 E HA -0.143 4.208 4.350 0.001 0.000 0.247 187 E C -0.172 176.536 176.600 0.180 0.000 1.411 187 E CA 0.666 57.248 56.400 0.304 0.000 1.373 187 E CB -0.785 28.993 29.700 0.130 0.000 1.235 187 E HN 0.400 nan 8.360 nan 0.000 0.416 188 K N -0.063 120.436 120.400 0.166 0.000 2.974 188 K HA 0.068 4.388 4.320 0.001 0.000 0.144 188 K C -1.280 175.306 176.600 -0.023 0.000 1.066 188 K CA -0.394 55.911 56.287 0.029 0.000 1.110 188 K CB -0.250 32.217 32.500 -0.055 0.000 0.748 188 K HN 0.221 nan 8.250 nan 0.000 0.389 189 H N -0.492 118.587 119.070 0.014 0.000 3.037 189 H HA 0.301 4.858 4.556 0.001 0.000 0.355 189 H C -0.832 174.376 175.328 -0.199 0.000 1.263 189 H CA -1.065 54.884 56.048 -0.165 0.000 1.129 189 H CB 2.491 32.041 29.762 -0.354 0.000 1.861 189 H HN -0.026 nan 8.280 nan 0.000 0.546 190 K N 0.463 120.755 120.400 -0.180 0.000 3.336 190 K HA 0.258 4.578 4.320 0.001 0.000 0.260 190 K C -0.168 176.131 176.600 -0.503 0.000 1.053 190 K CA -0.222 55.935 56.287 -0.218 0.000 1.662 190 K CB 0.412 32.822 32.500 -0.150 0.000 2.392 190 K HN 0.326 nan 8.250 nan 0.000 0.748 191 V N 0.994 120.654 119.914 -0.424 0.000 3.005 191 V HA -0.172 3.948 4.120 0.001 0.000 0.287 191 V C -0.586 175.067 176.094 -0.734 0.000 1.344 191 V CA 0.875 62.882 62.300 -0.488 0.000 1.410 191 V CB -0.754 30.889 31.823 -0.301 0.000 0.913 191 V HN 0.425 nan 8.190 nan 0.000 0.525 192 Y N 1.088 121.035 120.300 -0.588 0.000 2.354 192 Y HA 0.688 5.238 4.550 0.001 0.000 0.330 192 Y C 0.230 176.080 175.900 -0.083 0.000 1.011 192 Y CA -0.189 57.730 58.100 -0.301 0.000 1.099 192 Y CB 1.799 40.094 38.460 -0.275 0.000 1.179 192 Y HN 0.948 nan 8.280 nan 0.000 0.442 193 A N 1.236 124.193 122.820 0.228 0.000 2.311 193 A HA 0.731 5.051 4.320 0.001 0.000 0.334 193 A C -1.011 176.677 177.584 0.173 0.000 1.139 193 A CA -0.621 51.523 52.037 0.178 0.000 0.830 193 A CB 1.177 20.203 19.000 0.044 0.000 1.234 193 A HN 0.872 nan 8.150 nan 0.000 0.483 194 c N 1.799 120.351 118.600 -0.079 0.000 2.647 194 c HA 0.387 4.957 4.570 0.001 0.000 0.273 194 c C 0.174 174.119 174.090 -0.242 0.000 1.088 194 c CA -0.517 55.593 56.329 -0.364 0.000 1.529 194 c CB -1.286 40.882 42.510 -0.569 0.000 1.810 194 c HN 0.909 nan 8.230 nan 0.000 0.422 195 E N 2.828 122.921 120.200 -0.179 0.000 2.498 195 E HA 0.175 4.525 4.350 0.001 0.000 0.252 195 E C -0.606 175.888 176.600 -0.176 0.000 1.025 195 E CA 0.441 56.756 56.400 -0.141 0.000 0.938 195 E CB 0.705 30.348 29.700 -0.096 0.000 0.947 195 E HN 0.541 nan 8.360 nan 0.000 0.478 196 V N 3.853 123.671 119.914 -0.160 0.000 2.581 196 V HA 0.290 4.411 4.120 0.001 0.000 0.303 196 V C 0.003 176.023 176.094 -0.123 0.000 1.041 196 V CA -0.503 61.697 62.300 -0.167 0.000 0.907 196 V CB 2.257 33.970 31.823 -0.182 0.000 0.994 196 V HN 0.697 nan 8.190 nan 0.000 0.442 197 T N 2.920 117.401 114.554 -0.122 0.000 3.305 197 T HA 0.244 4.595 4.350 0.001 0.000 0.348 197 T C -0.761 173.903 174.700 -0.060 0.000 1.394 197 T CA -0.325 61.725 62.100 -0.083 0.000 1.549 197 T CB -0.452 68.370 68.868 -0.077 0.000 0.962 197 T HN 0.652 nan 8.240 nan 0.000 0.609 198 H N 2.075 121.029 119.070 -0.193 0.000 2.562 198 H HA 0.266 4.823 4.556 0.001 0.000 0.314 198 H C 1.343 176.588 175.328 -0.138 0.000 1.079 198 H CA -0.744 55.173 56.048 -0.218 0.000 1.349 198 H CB 1.416 31.020 29.762 -0.263 0.000 1.432 198 H HN 0.516 nan 8.280 nan 0.000 0.479 199 Q N 3.090 122.773 119.800 -0.195 0.000 2.207 199 Q HA -0.212 4.128 4.340 0.001 0.000 0.215 199 Q C 1.341 177.119 176.000 -0.371 0.000 1.006 199 Q CA 2.477 58.117 55.803 -0.272 0.000 0.903 199 Q CB -0.449 28.165 28.738 -0.208 0.000 0.947 199 Q HN 0.893 nan 8.270 nan 0.000 0.414 200 G N -0.353 108.016 108.800 -0.719 0.000 2.683 200 G HA2 0.077 4.037 3.960 0.001 0.000 0.213 200 G HA3 0.077 4.037 3.960 0.001 0.000 0.213 200 G C 0.070 174.828 174.900 -0.236 0.000 1.142 200 G CA -0.301 44.546 45.100 -0.422 0.000 0.793 200 G HN 0.203 nan 8.290 nan 0.000 0.534 201 L N 1.823 122.916 121.223 -0.217 0.000 2.361 201 L HA 0.296 4.636 4.340 0.001 0.000 0.278 201 L C 1.448 178.263 176.870 -0.093 0.000 1.113 201 L CA 0.053 54.830 54.840 -0.105 0.000 0.849 201 L CB 1.280 43.300 42.059 -0.064 0.000 1.155 201 L HN -0.042 nan 8.230 nan 0.000 0.452 202 S N 0.502 116.160 115.700 -0.071 0.000 2.481 202 S HA -0.012 4.459 4.470 0.001 0.000 0.231 202 S C 0.779 175.348 174.600 -0.052 0.000 0.996 202 S CA 0.654 58.819 58.200 -0.059 0.000 0.942 202 S CB -0.060 63.112 63.200 -0.047 0.000 0.768 202 S HN 0.786 nan 8.310 nan 0.000 0.520 203 S N 0.753 116.422 115.700 -0.052 0.000 2.671 203 S HA 0.586 5.056 4.470 0.001 0.000 0.299 203 S C -3.419 171.148 174.600 -0.055 0.000 1.116 203 S CA -1.806 56.364 58.200 -0.049 0.000 0.912 203 S CB 1.453 64.628 63.200 -0.042 0.000 1.130 203 S HN -0.182 nan 8.310 nan 0.000 0.501 204 P HA 0.307 nan 4.420 nan 0.000 0.252 204 P C -0.937 176.324 177.300 -0.065 0.000 1.727 204 P CA -0.300 62.763 63.100 -0.062 0.000 1.134 204 P CB 0.347 32.012 31.700 -0.057 0.000 1.876 205 V N 3.714 123.584 119.914 -0.072 0.000 2.508 205 V HA 0.106 4.226 4.120 0.001 0.000 0.281 205 V C 0.533 176.571 176.094 -0.094 0.000 1.041 205 V CA 0.581 62.834 62.300 -0.077 0.000 1.016 205 V CB 0.783 32.558 31.823 -0.080 0.000 0.984 205 V HN 0.383 nan 8.190 nan 0.000 0.478 206 T N 6.493 120.999 114.554 -0.081 0.000 2.756 206 T HA 0.488 4.838 4.350 0.001 0.000 0.290 206 T C -0.294 174.362 174.700 -0.075 0.000 0.985 206 T CA -0.642 61.408 62.100 -0.083 0.000 0.955 206 T CB 1.077 69.908 68.868 -0.063 0.000 0.930 206 T HN 0.524 nan 8.240 nan 0.000 0.451 207 K N 1.889 122.234 120.400 -0.092 0.000 2.259 207 K HA 0.771 5.092 4.320 0.001 0.000 0.249 207 K C -0.113 176.501 176.600 0.023 0.000 0.942 207 K CA -0.455 55.805 56.287 -0.044 0.000 0.816 207 K CB 1.517 33.983 32.500 -0.058 0.000 1.155 207 K HN 0.781 nan 8.250 nan 0.000 0.428 208 S N 0.930 116.693 115.700 0.105 0.000 2.873 208 S HA 0.801 5.271 4.470 0.001 0.000 0.303 208 S C -1.340 173.468 174.600 0.347 0.000 1.222 208 S CA -0.831 57.487 58.200 0.197 0.000 0.923 208 S CB 0.789 64.017 63.200 0.046 0.000 1.286 208 S HN 0.647 nan 8.310 nan 0.000 0.571 209 F N -1.213 118.809 119.950 0.121 0.000 2.944 209 F HA 0.694 5.222 4.527 0.001 0.000 0.324 209 F C -2.195 173.685 175.800 0.134 0.000 1.151 209 F CA -1.045 57.032 58.000 0.128 0.000 0.883 209 F CB 0.598 39.693 39.000 0.159 0.000 1.341 209 F HN 0.471 nan 8.300 nan 0.000 0.456 210 N N 1.210 120.008 118.700 0.163 0.000 2.818 210 N HA 0.331 5.071 4.740 0.001 0.000 0.301 210 N C -1.409 174.233 175.510 0.220 0.000 1.821 210 N CA -0.515 52.563 53.050 0.046 0.000 0.930 210 N CB 0.822 39.346 38.487 0.061 0.000 1.263 210 N HN 0.856 nan 8.380 nan 0.000 0.487 211 R N 1.512 122.232 120.500 0.368 0.000 2.204 211 R HA -0.164 4.176 4.340 0.001 0.000 0.319 211 R C 0.190 176.747 176.300 0.429 0.000 1.127 211 R CA 1.000 57.421 56.100 0.534 0.000 1.046 211 R CB -1.780 28.742 30.300 0.369 0.000 2.920 211 R HN 0.626 nan 8.270 nan 0.000 0.506 212 G N 1.905 110.970 108.800 0.442 0.000 2.531 212 G HA2 -0.198 3.763 3.960 0.001 0.000 0.283 212 G HA3 -0.198 3.763 3.960 0.001 0.000 0.283 212 G C -0.239 174.789 174.900 0.212 0.000 1.068 212 G CA 0.402 45.653 45.100 0.252 0.000 1.273 212 G HN 0.864 nan 8.290 nan 0.000 0.532 213 E N 0.000 120.330 120.200 0.216 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.513 56.400 0.188 0.000 0.976 213 E CB 0.000 29.841 29.700 0.235 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440