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 1nvm_1_D DATA FIRST_RESID 3 DATA SEQUENCE QKLKVAIIGS GNIGTDLMIK VLRNAKYLEM GAMVGIDAAS DGLARAQRMG DATA SEQUENCE VTTTYAGVEG LIKLPEFADI DFVFDATSAS AHVQNEALLR QAKPGIRLID DATA SEQUENCE LTPAAIGPYC VPVVNLEEHL GKLNVNMVTC GGQATIPMVA AVSRVAKVHY DATA SEQUENCE AEIVASISSK SAGPGTRANI DEFTETTSKA IEVIGGAAKG KAIIIMNPAE DATA SEQUENCE PPLIMRDTVY VLSAAADQAA VAASVAEMVQ AVQAYVPGYR LKQQVQFDVI DATA SEQUENCE PESAPLNIPG LGRFSGLKTS VFLEVEGAAH YLPAYAGNLD IMTSAALATA DATA SEQUENCE ERMAQSML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.044 176.000 0.074 0.000 1.003 3 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 3 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 4 K N 2.455 122.893 120.400 0.062 0.000 2.270 4 K HA 0.399 4.720 4.320 0.001 0.000 0.276 4 K C -0.314 176.331 176.600 0.075 0.000 1.023 4 K CA -0.209 56.124 56.287 0.077 0.000 0.955 4 K CB 0.757 33.282 32.500 0.040 0.000 0.975 4 K HN 0.284 nan 8.250 nan 0.000 0.471 5 L N 2.407 123.691 121.223 0.102 0.000 2.350 5 L HA 0.257 4.598 4.340 0.001 0.000 0.275 5 L C 0.477 177.415 176.870 0.114 0.000 1.099 5 L CA -0.673 54.241 54.840 0.124 0.000 0.808 5 L CB 0.677 42.867 42.059 0.219 0.000 1.149 5 L HN 0.536 nan 8.230 nan 0.000 0.442 6 K N 2.214 122.677 120.400 0.105 0.000 2.174 6 K HA 0.518 4.838 4.320 0.001 0.000 0.275 6 K C -0.559 176.124 176.600 0.138 0.000 1.015 6 K CA -0.440 55.902 56.287 0.090 0.000 0.933 6 K CB 2.023 34.550 32.500 0.046 0.000 1.025 6 K HN 0.462 nan 8.250 nan 0.000 0.463 7 V N -1.587 118.416 119.914 0.149 0.000 3.074 7 V HA 0.886 5.007 4.120 0.001 0.000 0.314 7 V C -1.065 175.143 176.094 0.190 0.000 1.117 7 V CA -0.929 61.496 62.300 0.209 0.000 1.014 7 V CB 1.834 33.857 31.823 0.334 0.000 1.057 7 V HN 0.821 nan 8.190 nan 0.000 0.438 8 A N 3.368 126.318 122.820 0.217 0.000 2.365 8 A HA 0.921 5.241 4.320 0.001 0.000 0.318 8 A C -0.781 176.965 177.584 0.270 0.000 1.091 8 A CA -0.783 51.377 52.037 0.206 0.000 0.763 8 A CB 1.211 20.332 19.000 0.202 0.000 1.248 8 A HN 0.954 nan 8.150 nan 0.000 0.442 9 I N 2.452 123.143 120.570 0.203 0.000 2.378 9 I HA 0.362 4.533 4.170 0.001 0.000 0.291 9 I C -0.756 175.439 176.117 0.130 0.000 0.992 9 I CA -0.276 61.139 61.300 0.191 0.000 1.154 9 I CB 1.640 39.690 38.000 0.083 0.000 1.315 9 I HN 0.483 nan 8.210 nan 0.000 0.448 10 I N 5.473 126.126 120.570 0.137 0.000 2.339 10 I HA 0.642 4.812 4.170 0.001 0.000 0.290 10 I C 0.385 176.554 176.117 0.086 0.000 0.994 10 I CA -0.519 60.843 61.300 0.104 0.000 1.191 10 I CB 1.423 39.489 38.000 0.109 0.000 1.343 10 I HN 0.809 nan 8.210 nan 0.000 0.458 11 G N 3.771 112.609 108.800 0.062 0.000 3.373 11 G HA2 -0.118 3.843 3.960 0.001 0.000 0.685 11 G HA3 -0.118 3.843 3.960 0.001 0.000 0.685 11 G C -0.117 174.795 174.900 0.020 0.000 1.166 11 G CA -0.282 44.847 45.100 0.048 0.000 1.063 11 G HN 0.809 nan 8.290 nan 0.000 0.481 12 S N 1.333 117.040 115.700 0.013 0.000 2.481 12 S HA 0.641 5.111 4.470 0.001 0.000 0.243 12 S C 1.242 175.821 174.600 -0.034 0.000 1.152 12 S CA 0.549 58.735 58.200 -0.023 0.000 1.168 12 S CB 0.955 64.153 63.200 -0.004 0.000 0.835 12 S HN 1.692 nan 8.310 nan 0.000 0.474 13 G N 1.923 110.713 108.800 -0.016 0.000 2.695 13 G HA2 0.288 4.248 3.960 0.001 0.000 0.213 13 G HA3 0.288 4.248 3.960 0.001 0.000 0.213 13 G C 0.709 175.616 174.900 0.011 0.000 1.406 13 G CA -0.643 44.470 45.100 0.022 0.000 1.049 13 G HN 0.328 nan 8.290 nan 0.000 0.573 14 N N -0.232 118.532 118.700 0.105 0.000 2.084 14 N HA -0.106 4.634 4.740 0.001 0.000 0.190 14 N C 2.164 177.717 175.510 0.072 0.000 1.030 14 N CA 0.802 53.958 53.050 0.177 0.000 0.849 14 N CB -0.183 38.403 38.487 0.166 0.000 1.012 14 N HN 0.252 nan 8.380 nan 0.000 0.423 15 I N 0.880 121.472 120.570 0.037 0.000 2.163 15 I HA -0.105 4.065 4.170 0.001 0.000 0.240 15 I C 2.443 178.531 176.117 -0.048 0.000 1.081 15 I CA 1.130 62.435 61.300 0.007 0.000 1.353 15 I CB -1.647 36.366 38.000 0.022 0.000 1.054 15 I HN 0.114 nan 8.210 nan 0.000 0.407 16 G N 0.392 109.160 108.800 -0.053 0.000 2.440 16 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 16 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 16 G C 1.645 176.448 174.900 -0.160 0.000 1.154 16 G CA 1.524 46.575 45.100 -0.083 0.000 0.767 16 G HN 0.354 nan 8.290 nan 0.000 0.552 17 T N 0.192 114.588 114.554 -0.264 0.000 2.857 17 T HA -0.052 4.298 4.350 0.001 0.000 0.266 17 T C 1.959 176.446 174.700 -0.356 0.000 1.048 17 T CA 1.440 63.270 62.100 -0.450 0.000 1.139 17 T CB -0.221 68.038 68.868 -1.016 0.000 0.874 17 T HN 0.431 nan 8.240 nan 0.000 0.455 18 D N 0.793 121.067 120.400 -0.210 0.000 2.117 18 D HA -0.091 4.549 4.640 0.001 0.000 0.197 18 D C 2.002 178.258 176.300 -0.073 0.000 0.987 18 D CA 0.608 54.592 54.000 -0.027 0.000 0.829 18 D CB -0.253 40.584 40.800 0.062 0.000 0.961 18 D HN 0.159 nan 8.370 nan 0.000 0.460 19 L N 0.227 121.371 121.223 -0.131 0.000 2.046 19 L HA -0.081 4.259 4.340 0.001 0.000 0.208 19 L C 2.237 178.965 176.870 -0.236 0.000 1.077 19 L CA 1.769 56.483 54.840 -0.210 0.000 0.747 19 L CB -0.727 41.154 42.059 -0.297 0.000 0.896 19 L HN 0.259 nan 8.230 nan 0.000 0.432 20 M N -1.164 118.315 119.600 -0.202 0.000 2.080 20 M HA -0.247 4.233 4.480 0.001 0.000 0.260 20 M C 2.070 178.274 176.300 -0.160 0.000 1.068 20 M CA 1.970 57.168 55.300 -0.169 0.000 1.109 20 M CB -0.144 32.372 32.600 -0.141 0.000 1.342 20 M HN 0.277 nan 8.290 nan 0.000 0.405 21 I N 0.743 121.217 120.570 -0.161 0.000 2.208 21 I HA -0.308 3.862 4.170 0.001 0.000 0.245 21 I C 2.171 178.118 176.117 -0.283 0.000 1.097 21 I CA 1.730 62.914 61.300 -0.193 0.000 1.363 21 I CB -1.462 36.448 38.000 -0.151 0.000 1.051 21 I HN 0.398 nan 8.210 nan 0.000 0.413 22 K N 0.339 120.583 120.400 -0.260 0.000 2.057 22 K HA -0.110 4.211 4.320 0.001 0.000 0.207 22 K C 2.179 178.672 176.600 -0.178 0.000 1.049 22 K CA 1.024 57.173 56.287 -0.229 0.000 0.931 22 K CB -0.193 32.238 32.500 -0.116 0.000 0.714 22 K HN 0.131 nan 8.250 nan 0.000 0.440 23 V N 2.028 121.836 119.914 -0.177 0.000 2.261 23 V HA -0.263 3.858 4.120 0.001 0.000 0.246 23 V C 2.249 178.277 176.094 -0.110 0.000 1.047 23 V CA 1.656 63.873 62.300 -0.138 0.000 1.015 23 V CB -0.464 31.279 31.823 -0.135 0.000 0.642 23 V HN 0.261 nan 8.190 nan 0.000 0.446 24 L N -0.509 120.645 121.223 -0.116 0.000 1.971 24 L HA -0.226 4.114 4.340 0.001 0.000 0.215 24 L C 2.792 179.602 176.870 -0.101 0.000 1.072 24 L CA 1.970 56.752 54.840 -0.095 0.000 0.758 24 L CB -0.656 41.347 42.059 -0.093 0.000 0.889 24 L HN 0.235 nan 8.230 nan 0.000 0.433 25 R N -0.435 119.984 120.500 -0.134 0.000 2.119 25 R HA -0.016 4.324 4.340 0.001 0.000 0.222 25 R C 1.525 177.765 176.300 -0.099 0.000 1.088 25 R CA 1.350 57.378 56.100 -0.121 0.000 0.984 25 R CB -0.199 29.996 30.300 -0.175 0.000 0.884 25 R HN 0.557 nan 8.270 nan 0.000 0.447 26 N N -0.108 118.530 118.700 -0.103 0.000 2.317 26 N HA 0.130 4.871 4.740 0.001 0.000 0.199 26 N C -0.215 175.244 175.510 -0.086 0.000 1.145 26 N CA -0.241 52.763 53.050 -0.077 0.000 0.882 26 N CB 0.664 39.121 38.487 -0.050 0.000 1.113 26 N HN 0.014 nan 8.380 nan 0.000 0.486 27 A N 1.613 124.379 122.820 -0.091 0.000 2.546 27 A HA -0.011 4.309 4.320 0.001 0.000 0.243 27 A C 1.108 178.599 177.584 -0.156 0.000 1.063 27 A CA 0.489 52.469 52.037 -0.096 0.000 0.757 27 A CB 0.383 19.340 19.000 -0.071 0.000 0.991 27 A HN 0.236 nan 8.150 nan 0.000 0.503 28 K N 1.260 121.499 120.400 -0.268 0.000 2.365 28 K HA 0.116 4.436 4.320 0.001 0.000 0.195 28 K C -0.036 176.199 176.600 -0.607 0.000 1.079 28 K CA 0.629 56.622 56.287 -0.489 0.000 0.979 28 K CB 0.166 32.252 32.500 -0.691 0.000 0.929 28 K HN 0.793 nan 8.250 nan 0.000 0.523 29 Y N 0.342 120.623 120.300 -0.032 0.000 2.481 29 Y HA 0.377 4.927 4.550 0.000 0.000 0.247 29 Y C 0.079 175.948 175.900 -0.051 0.000 1.151 29 Y CA -0.321 57.758 58.100 -0.035 0.000 1.238 29 Y CB 0.729 39.164 38.460 -0.042 0.000 1.179 29 Y HN -0.144 nan 8.280 nan 0.000 0.524 30 L N 0.596 121.836 121.223 0.028 0.000 2.350 30 L HA 0.569 4.909 4.340 0.001 0.000 0.260 30 L C -0.855 176.017 176.870 0.002 0.000 1.015 30 L CA -1.071 53.772 54.840 0.005 0.000 0.821 30 L CB 2.919 44.957 42.059 -0.035 0.000 1.370 30 L HN 0.021 nan 8.230 nan 0.000 0.416 31 E N 1.136 121.350 120.200 0.024 0.000 2.366 31 E HA 0.456 4.806 4.350 0.001 0.000 0.278 31 E C -1.444 175.177 176.600 0.035 0.000 0.923 31 E CA -1.016 55.392 56.400 0.014 0.000 0.761 31 E CB 1.778 31.483 29.700 0.008 0.000 1.231 31 E HN 0.235 nan 8.360 nan 0.000 0.443 32 M N 2.167 121.780 119.600 0.021 0.000 2.248 32 M HA 0.180 4.661 4.480 0.001 0.000 0.345 32 M C 0.872 177.198 176.300 0.042 0.000 1.243 32 M CA 0.619 55.940 55.300 0.034 0.000 1.090 32 M CB 0.646 33.250 32.600 0.007 0.000 1.683 32 M HN 1.008 nan 8.290 nan 0.000 0.450 33 G N 1.900 110.738 108.800 0.062 0.000 2.798 33 G HA2 0.534 4.494 3.960 0.001 0.000 0.200 33 G HA3 0.534 4.494 3.960 0.001 0.000 0.200 33 G C -0.078 174.859 174.900 0.063 0.000 1.092 33 G CA 0.597 45.732 45.100 0.059 0.000 0.800 33 G HN 0.840 nan 8.290 nan 0.000 0.566 34 A N -0.683 122.183 122.820 0.076 0.000 2.605 34 A HA 0.701 5.021 4.320 0.001 0.000 0.294 34 A C -1.685 175.939 177.584 0.068 0.000 1.062 34 A CA -0.584 51.495 52.037 0.070 0.000 0.682 34 A CB 1.631 20.685 19.000 0.089 0.000 1.278 34 A HN 0.392 nan 8.150 nan 0.000 0.410 35 M N 2.009 121.637 119.600 0.047 0.000 2.243 35 M HA 0.678 5.159 4.480 0.001 0.000 0.324 35 M C -1.890 174.435 176.300 0.043 0.000 1.031 35 M CA -0.515 54.807 55.300 0.038 0.000 0.949 35 M CB 1.520 34.126 32.600 0.010 0.000 1.615 35 M HN 0.480 nan 8.290 nan 0.000 0.430 36 V N 5.148 125.093 119.914 0.051 0.000 2.487 36 V HA 0.977 5.097 4.120 0.001 0.000 0.298 36 V C 0.347 176.474 176.094 0.054 0.000 1.028 36 V CA -0.300 62.030 62.300 0.050 0.000 0.860 36 V CB 1.037 32.893 31.823 0.055 0.000 0.991 36 V HN 1.008 nan 8.190 nan 0.000 0.427 37 G N 2.851 111.690 108.800 0.065 0.000 3.086 37 G HA2 0.724 4.684 3.960 0.001 0.000 0.282 37 G HA3 0.724 4.684 3.960 0.001 0.000 0.282 37 G C -0.082 174.875 174.900 0.096 0.000 1.343 37 G CA -0.214 44.932 45.100 0.076 0.000 0.895 37 G HN 0.837 nan 8.290 nan 0.000 0.557 38 I N -3.243 117.386 120.570 0.097 0.000 4.442 38 I HA 0.402 4.572 4.170 0.001 0.000 0.331 38 I C -0.545 175.633 176.117 0.102 0.000 1.364 38 I CA -0.071 61.293 61.300 0.107 0.000 1.207 38 I CB 1.522 39.565 38.000 0.070 0.000 1.298 38 I HN 0.178 nan 8.210 nan 0.000 0.463 39 D N 2.083 122.528 120.400 0.076 0.000 2.471 39 D HA 0.545 5.185 4.640 0.001 0.000 0.245 39 D C 1.097 177.372 176.300 -0.041 0.000 1.116 39 D CA -0.153 53.850 54.000 0.005 0.000 0.853 39 D CB 2.351 43.157 40.800 0.009 0.000 1.123 39 D HN 0.162 nan 8.370 nan 0.000 0.540 40 A N 3.522 126.199 122.820 -0.239 0.000 1.978 40 A HA -0.037 4.284 4.320 0.001 0.000 0.220 40 A C 1.923 179.429 177.584 -0.131 0.000 1.170 40 A CA 1.784 53.617 52.037 -0.339 0.000 0.636 40 A CB -0.394 18.076 19.000 -0.883 0.000 0.810 40 A HN 0.622 nan 8.150 nan 0.000 0.448 41 A N -0.531 122.231 122.820 -0.096 0.000 2.235 41 A HA 0.270 4.590 4.320 0.001 0.000 0.208 41 A C 1.419 179.002 177.584 -0.001 0.000 1.172 41 A CA 0.756 52.768 52.037 -0.041 0.000 0.786 41 A CB -0.667 18.310 19.000 -0.038 0.000 0.804 41 A HN 0.513 nan 8.150 nan 0.000 0.479 42 S N 0.134 115.840 115.700 0.010 0.000 2.544 42 S HA -0.016 4.455 4.470 0.001 0.000 0.290 42 S C 0.981 175.610 174.600 0.048 0.000 1.276 42 S CA 0.366 58.587 58.200 0.035 0.000 1.075 42 S CB 0.328 63.551 63.200 0.039 0.000 0.849 42 S HN 0.514 nan 8.310 nan 0.000 0.494 43 D N 4.359 124.804 120.400 0.075 0.000 2.149 43 D HA -0.062 4.578 4.640 0.001 0.000 0.198 43 D C 1.970 178.322 176.300 0.087 0.000 0.990 43 D CA 1.866 55.930 54.000 0.107 0.000 0.839 43 D CB -0.589 40.325 40.800 0.189 0.000 0.948 43 D HN 0.725 nan 8.370 nan 0.000 0.460 44 G N 0.039 108.857 108.800 0.031 0.000 2.432 44 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 44 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 44 G C 1.690 176.570 174.900 -0.032 0.000 1.135 44 G CA 0.552 45.603 45.100 -0.081 0.000 0.767 44 G HN 0.342 nan 8.290 nan 0.000 0.550 45 L N 0.410 121.641 121.223 0.013 0.000 2.093 45 L HA 0.011 4.351 4.340 0.001 0.000 0.208 45 L C 3.345 180.236 176.870 0.036 0.000 1.085 45 L CA 0.873 55.733 54.840 0.033 0.000 0.755 45 L CB -0.344 41.756 42.059 0.068 0.000 0.904 45 L HN 0.304 nan 8.230 nan 0.000 0.435 46 A N 0.078 122.922 122.820 0.040 0.000 1.969 46 A HA -0.215 4.105 4.320 0.001 0.000 0.218 46 A C 2.340 179.947 177.584 0.039 0.000 1.169 46 A CA 1.506 53.569 52.037 0.042 0.000 0.635 46 A CB -0.382 18.646 19.000 0.047 0.000 0.810 46 A HN 0.260 nan 8.150 nan 0.000 0.445 47 R N 0.153 120.675 120.500 0.036 0.000 2.090 47 R HA 0.066 4.406 4.340 0.001 0.000 0.228 47 R C 2.147 178.449 176.300 0.005 0.000 1.110 47 R CA 1.716 57.835 56.100 0.031 0.000 0.973 47 R CB -0.789 29.529 30.300 0.029 0.000 0.869 47 R HN 0.366 nan 8.270 nan 0.000 0.440 48 A N 0.387 123.201 122.820 -0.010 0.000 1.877 48 A HA -0.232 4.089 4.320 0.001 0.000 0.216 48 A C 2.095 179.683 177.584 0.006 0.000 1.186 48 A CA 1.727 53.758 52.037 -0.010 0.000 0.620 48 A CB -0.621 18.374 19.000 -0.008 0.000 0.822 48 A HN 0.522 nan 8.150 nan 0.000 0.443 49 Q N -1.089 118.721 119.800 0.017 0.000 2.096 49 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 49 Q C 2.323 178.333 176.000 0.017 0.000 0.982 49 Q CA 1.657 57.473 55.803 0.021 0.000 0.850 49 Q CB -0.216 28.540 28.738 0.031 0.000 0.901 49 Q HN 0.656 nan 8.270 nan 0.000 0.422 50 R N -0.083 120.428 120.500 0.018 0.000 2.193 50 R HA -0.075 4.265 4.340 0.001 0.000 0.229 50 R C 1.306 177.612 176.300 0.010 0.000 1.110 50 R CA 0.909 57.019 56.100 0.017 0.000 0.988 50 R CB 0.182 30.496 30.300 0.023 0.000 0.871 50 R HN 0.239 nan 8.270 nan 0.000 0.458 51 M N -0.923 118.679 119.600 0.004 0.000 2.428 51 M HA 0.177 4.657 4.480 0.001 0.000 0.239 51 M C 0.952 177.251 176.300 -0.003 0.000 1.121 51 M CA 0.758 56.056 55.300 -0.003 0.000 1.019 51 M CB 0.750 33.342 32.600 -0.014 0.000 1.485 51 M HN 0.410 nan 8.290 nan 0.000 0.484 52 G N 0.935 109.737 108.800 0.003 0.000 2.141 52 G HA2 -0.187 3.773 3.960 0.001 0.000 0.242 52 G HA3 -0.187 3.773 3.960 0.001 0.000 0.242 52 G C 0.063 174.966 174.900 0.006 0.000 0.982 52 G CA 0.019 45.122 45.100 0.005 0.000 0.662 52 G HN 0.330 nan 8.290 nan 0.000 0.527 53 V N 1.605 121.523 119.914 0.005 0.000 2.498 53 V HA 0.462 4.582 4.120 0.001 0.000 0.279 53 V C 1.245 177.348 176.094 0.015 0.000 1.048 53 V CA 0.112 62.417 62.300 0.009 0.000 0.967 53 V CB 1.405 33.230 31.823 0.002 0.000 0.988 53 V HN 0.318 nan 8.190 nan 0.000 0.473 54 T N 4.685 119.251 114.554 0.020 0.000 2.902 54 T HA 0.300 4.650 4.350 0.001 0.000 0.301 54 T C 0.421 175.134 174.700 0.023 0.000 1.012 54 T CA 0.201 62.314 62.100 0.021 0.000 1.151 54 T CB 0.244 69.127 68.868 0.026 0.000 0.946 54 T HN 1.029 nan 8.240 nan 0.000 0.542 55 T N -0.086 114.480 114.554 0.019 0.000 2.916 55 T HA 0.775 5.125 4.350 0.001 0.000 0.292 55 T C -0.430 174.267 174.700 -0.005 0.000 1.064 55 T CA -0.902 61.211 62.100 0.022 0.000 1.011 55 T CB 2.267 71.160 68.868 0.042 0.000 1.152 55 T HN 0.517 nan 8.240 nan 0.000 0.510 56 T N 0.522 115.068 114.554 -0.013 0.000 2.956 56 T HA 0.489 4.839 4.350 0.001 0.000 0.312 56 T C -1.157 173.522 174.700 -0.036 0.000 1.151 56 T CA -0.718 61.322 62.100 -0.100 0.000 1.024 56 T CB 1.047 69.846 68.868 -0.116 0.000 1.140 56 T HN 0.796 nan 8.240 nan 0.000 0.473 57 Y N 1.876 122.180 120.300 0.007 0.000 2.607 57 Y HA 0.729 5.280 4.550 0.001 0.000 0.266 57 Y C 1.001 176.903 175.900 0.003 0.000 1.178 57 Y CA -0.432 57.673 58.100 0.007 0.000 1.226 57 Y CB -0.347 38.118 38.460 0.008 0.000 1.144 57 Y HN 0.560 nan 8.280 nan 0.000 0.528 58 A N 0.641 123.413 122.820 -0.080 0.000 2.507 58 A HA 0.648 4.968 4.320 0.001 0.000 0.270 58 A C 1.496 179.070 177.584 -0.017 0.000 1.318 58 A CA 0.180 52.191 52.037 -0.044 0.000 0.924 58 A CB -1.132 17.791 19.000 -0.128 0.000 1.061 58 A HN 0.882 nan 8.150 nan 0.000 0.516 59 G N -0.946 107.860 108.800 0.011 0.000 2.641 59 G HA2 -0.194 3.766 3.960 0.001 0.000 0.254 59 G HA3 -0.194 3.766 3.960 0.001 0.000 0.254 59 G C 1.139 176.027 174.900 -0.020 0.000 1.315 59 G CA 0.304 45.409 45.100 0.009 0.000 0.907 59 G HN 1.135 nan 8.290 nan 0.000 0.572 60 V N 0.470 120.371 119.914 -0.022 0.000 2.332 60 V HA -0.137 3.984 4.120 0.001 0.000 0.248 60 V C 2.752 178.781 176.094 -0.109 0.000 1.055 60 V CA 3.395 65.664 62.300 -0.052 0.000 1.038 60 V CB -0.819 30.981 31.823 -0.038 0.000 0.651 60 V HN 0.809 nan 8.190 nan 0.000 0.450 61 E N 0.823 120.967 120.200 -0.092 0.000 2.086 61 E HA -0.172 4.178 4.350 0.001 0.000 0.200 61 E C 2.191 178.713 176.600 -0.130 0.000 1.012 61 E CA 1.761 58.095 56.400 -0.110 0.000 0.812 61 E CB -1.085 28.572 29.700 -0.072 0.000 0.743 61 E HN 0.674 nan 8.360 nan 0.000 0.453 62 G N 0.732 109.469 108.800 -0.106 0.000 2.422 62 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 62 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 62 G C 1.491 176.320 174.900 -0.118 0.000 1.146 62 G CA 0.784 45.818 45.100 -0.110 0.000 0.769 62 G HN 0.214 nan 8.290 nan 0.000 0.547 63 L N 0.939 122.089 121.223 -0.123 0.000 1.989 63 L HA -0.032 4.308 4.340 0.001 0.000 0.211 63 L C 2.621 179.321 176.870 -0.283 0.000 1.071 63 L CA 1.613 56.384 54.840 -0.114 0.000 0.749 63 L CB -0.708 41.304 42.059 -0.077 0.000 0.890 63 L HN 0.261 nan 8.230 nan 0.000 0.431 64 I N -0.385 119.841 120.570 -0.573 0.000 2.208 64 I HA -0.316 3.854 4.170 0.001 0.000 0.245 64 I C 2.411 178.319 176.117 -0.350 0.000 1.097 64 I CA 1.567 62.315 61.300 -0.919 0.000 1.363 64 I CB -0.399 37.165 38.000 -0.726 0.000 1.051 64 I HN 0.265 nan 8.210 nan 0.000 0.413 65 K N 0.468 120.748 120.400 -0.200 0.000 2.283 65 K HA 0.004 4.325 4.320 0.001 0.000 0.202 65 K C 0.671 177.250 176.600 -0.034 0.000 1.048 65 K CA 0.430 56.662 56.287 -0.092 0.000 0.948 65 K CB -0.135 32.314 32.500 -0.084 0.000 0.742 65 K HN 0.238 nan 8.250 nan 0.000 0.458 66 L N 2.600 123.809 121.223 -0.023 0.000 2.525 66 L HA -0.037 4.303 4.340 0.001 0.000 0.278 66 L C -1.216 175.710 176.870 0.094 0.000 1.218 66 L CA -1.087 53.774 54.840 0.035 0.000 0.878 66 L CB 0.429 42.522 42.059 0.058 0.000 1.127 66 L HN 0.022 nan 8.230 nan 0.000 0.492 67 P HA -0.164 nan 4.420 nan 0.000 0.216 67 P C 0.972 178.326 177.300 0.089 0.000 1.153 67 P CA 1.145 64.287 63.100 0.070 0.000 0.848 67 P CB 0.279 32.002 31.700 0.039 0.000 0.787 68 E N -0.821 119.430 120.200 0.085 0.000 2.187 68 E HA -0.194 4.156 4.350 0.001 0.000 0.199 68 E C 1.711 178.368 176.600 0.095 0.000 1.004 68 E CA 0.859 57.306 56.400 0.078 0.000 0.813 68 E CB -1.195 28.551 29.700 0.076 0.000 0.736 68 E HN 0.199 nan 8.360 nan 0.000 0.468 69 F N 0.735 120.688 119.950 0.006 0.000 2.202 69 F HA -0.226 4.301 4.527 0.001 0.000 0.301 69 F C 2.075 177.875 175.800 0.001 0.000 1.082 69 F CA 1.230 59.233 58.000 0.005 0.000 1.313 69 F CB -0.354 38.645 39.000 -0.002 0.000 1.024 69 F HN 0.039 nan 8.300 nan 0.000 0.495 70 A N -0.673 122.149 122.820 0.004 0.000 1.978 70 A HA -0.187 4.134 4.320 0.001 0.000 0.220 70 A C 1.685 179.181 177.584 -0.146 0.000 1.170 70 A CA 2.014 54.011 52.037 -0.067 0.000 0.636 70 A CB -0.617 18.389 19.000 0.010 0.000 0.810 70 A HN 0.412 nan 8.150 nan 0.000 0.448 71 D N -1.046 119.281 120.400 -0.122 0.000 2.363 71 D HA 0.233 4.873 4.640 0.001 0.000 0.214 71 D C -0.101 176.120 176.300 -0.131 0.000 1.093 71 D CA -0.014 53.925 54.000 -0.101 0.000 0.837 71 D CB 0.230 41.006 40.800 -0.040 0.000 0.948 71 D HN 0.384 nan 8.370 nan 0.000 0.507 72 I N 1.645 122.066 120.570 -0.249 0.000 2.352 72 I HA 0.002 4.172 4.170 0.001 0.000 0.290 72 I C 0.865 176.833 176.117 -0.250 0.000 1.036 72 I CA 0.006 61.182 61.300 -0.206 0.000 1.336 72 I CB 1.134 39.019 38.000 -0.193 0.000 1.407 72 I HN -0.280 nan 8.210 nan 0.000 0.497 73 D N 5.753 126.096 120.400 -0.095 0.000 2.389 73 D HA 0.144 4.784 4.640 0.001 0.000 0.206 73 D C -0.419 175.675 176.300 -0.343 0.000 1.055 73 D CA 0.819 54.702 54.000 -0.195 0.000 0.856 73 D CB 0.505 41.232 40.800 -0.121 0.000 0.957 73 D HN 0.179 nan 8.370 nan 0.000 0.509 74 F N 0.299 120.169 119.950 -0.133 0.000 2.556 74 F HA 0.386 4.913 4.527 0.001 0.000 0.314 74 F C -0.263 175.427 175.800 -0.184 0.000 1.106 74 F CA -0.990 56.887 58.000 -0.205 0.000 0.911 74 F CB 2.293 41.120 39.000 -0.289 0.000 1.190 74 F HN -0.444 nan 8.300 nan 0.000 0.448 75 V N 3.925 123.811 119.914 -0.046 0.000 2.487 75 V HA 0.416 4.536 4.120 0.001 0.000 0.298 75 V C -0.833 175.229 176.094 -0.052 0.000 1.028 75 V CA -0.920 61.400 62.300 0.032 0.000 0.860 75 V CB 1.542 33.426 31.823 0.102 0.000 0.991 75 V HN 0.470 nan 8.190 nan 0.000 0.427 76 F N 2.598 122.617 119.950 0.116 0.000 2.415 76 F HA 0.445 4.973 4.527 0.000 0.000 0.348 76 F C 0.426 176.267 175.800 0.067 0.000 1.119 76 F CA -0.483 57.565 58.000 0.079 0.000 1.069 76 F CB 1.235 40.265 39.000 0.050 0.000 1.124 76 F HN 0.382 nan 8.300 nan 0.000 0.472 77 D N 3.023 123.547 120.400 0.207 0.000 2.412 77 D HA 0.432 5.072 4.640 0.001 0.000 0.224 77 D C -0.371 175.987 176.300 0.097 0.000 1.093 77 D CA -0.097 53.992 54.000 0.148 0.000 0.850 77 D CB 1.429 42.324 40.800 0.159 0.000 1.046 77 D HN 0.630 nan 8.370 nan 0.000 0.507 78 A N 3.280 126.158 122.820 0.097 0.000 2.911 78 A HA 0.275 4.595 4.320 0.001 0.000 0.304 78 A C 1.206 178.827 177.584 0.062 0.000 1.144 78 A CA -0.144 51.931 52.037 0.064 0.000 0.988 78 A CB -0.162 18.865 19.000 0.044 0.000 1.141 78 A HN 0.544 nan 8.150 nan 0.000 0.552 79 T N -3.074 111.525 114.554 0.074 0.000 3.523 79 T HA 0.479 4.830 4.350 0.001 0.000 0.216 79 T C 0.692 175.434 174.700 0.070 0.000 0.922 79 T CA 0.674 62.817 62.100 0.072 0.000 1.558 79 T CB 0.021 68.939 68.868 0.084 0.000 1.424 79 T HN 0.516 nan 8.240 nan 0.000 0.452 80 S N -1.630 114.118 115.700 0.080 0.000 2.565 80 S HA 0.612 5.082 4.470 0.001 0.000 0.274 80 S C 0.805 175.460 174.600 0.093 0.000 1.144 80 S CA -0.125 58.121 58.200 0.077 0.000 0.849 80 S CB 1.103 64.343 63.200 0.067 0.000 1.103 80 S HN 0.775 nan 8.310 nan 0.000 0.455 81 A N 2.104 124.977 122.820 0.089 0.000 1.917 81 A HA -0.094 4.226 4.320 0.001 0.000 0.219 81 A C 2.201 179.851 177.584 0.110 0.000 1.182 81 A CA 2.797 54.896 52.037 0.103 0.000 0.633 81 A CB -1.328 17.724 19.000 0.087 0.000 0.819 81 A HN 1.468 nan 8.150 nan 0.000 0.448 82 S N -0.001 115.747 115.700 0.081 0.000 2.402 82 S HA 0.110 4.580 4.470 0.001 0.000 0.229 82 S C 2.067 176.705 174.600 0.064 0.000 1.021 82 S CA 1.155 59.394 58.200 0.065 0.000 0.974 82 S CB -0.654 62.574 63.200 0.047 0.000 0.800 82 S HN 0.918 nan 8.310 nan 0.000 0.484 83 A N 1.839 124.704 122.820 0.075 0.000 1.933 83 A HA -0.147 4.173 4.320 0.001 0.000 0.218 83 A C 2.063 179.694 177.584 0.079 0.000 1.175 83 A CA 1.905 53.983 52.037 0.068 0.000 0.628 83 A CB -1.275 17.770 19.000 0.075 0.000 0.814 83 A HN 0.715 nan 8.150 nan 0.000 0.444 84 H N -0.358 118.729 119.070 0.028 0.000 2.387 84 H HA -0.069 4.488 4.556 0.001 0.000 0.299 84 H C 1.770 177.107 175.328 0.015 0.000 1.090 84 H CA 1.835 57.898 56.048 0.025 0.000 1.332 84 H CB -0.206 29.574 29.762 0.031 0.000 1.386 84 H HN 0.137 nan 8.280 nan 0.000 0.516 85 V N 0.694 120.533 119.914 -0.124 0.000 2.407 85 V HA -0.266 3.855 4.120 0.001 0.000 0.248 85 V C 2.227 178.220 176.094 -0.167 0.000 1.055 85 V CA 2.167 64.361 62.300 -0.177 0.000 1.049 85 V CB -0.422 31.364 31.823 -0.062 0.000 0.662 85 V HN 0.582 nan 8.190 nan 0.000 0.455 86 Q N -0.259 119.480 119.800 -0.102 0.000 2.079 86 Q HA -0.168 4.172 4.340 0.001 0.000 0.200 86 Q C 2.120 178.065 176.000 -0.092 0.000 0.974 86 Q CA 1.447 57.205 55.803 -0.076 0.000 0.840 86 Q CB -0.334 28.382 28.738 -0.037 0.000 0.898 86 Q HN 0.610 nan 8.270 nan 0.000 0.430 87 N N 1.158 119.797 118.700 -0.102 0.000 2.120 87 N HA -0.193 4.548 4.740 0.001 0.000 0.188 87 N C 1.711 177.147 175.510 -0.124 0.000 1.024 87 N CA 1.544 54.550 53.050 -0.073 0.000 0.852 87 N CB -0.260 38.234 38.487 0.012 0.000 1.003 87 N HN 0.308 nan 8.380 nan 0.000 0.424 88 E N 1.265 121.296 120.200 -0.283 0.000 2.031 88 E HA -0.081 4.269 4.350 0.001 0.000 0.193 88 E C 1.796 178.323 176.600 -0.122 0.000 0.994 88 E CA 1.527 57.790 56.400 -0.228 0.000 0.800 88 E CB -0.474 29.019 29.700 -0.345 0.000 0.752 88 E HN 0.259 nan 8.360 nan 0.000 0.447 89 A N 0.962 123.709 122.820 -0.121 0.000 1.859 89 A HA -0.231 4.089 4.320 0.001 0.000 0.218 89 A C 2.431 179.982 177.584 -0.057 0.000 1.209 89 A CA 2.143 54.134 52.037 -0.077 0.000 0.639 89 A CB -1.228 17.731 19.000 -0.069 0.000 0.835 89 A HN 0.379 nan 8.150 nan 0.000 0.450 90 L N -0.952 120.236 121.223 -0.058 0.000 2.083 90 L HA -0.183 4.157 4.340 0.001 0.000 0.209 90 L C 2.548 179.393 176.870 -0.041 0.000 1.083 90 L CA 1.046 55.853 54.840 -0.053 0.000 0.752 90 L CB -0.494 41.526 42.059 -0.065 0.000 0.899 90 L HN 0.376 nan 8.230 nan 0.000 0.433 91 L N -0.935 120.275 121.223 -0.021 0.000 2.131 91 L HA -0.124 4.216 4.340 0.001 0.000 0.206 91 L C 2.742 179.640 176.870 0.047 0.000 1.087 91 L CA 0.591 55.456 54.840 0.041 0.000 0.767 91 L CB -0.316 41.786 42.059 0.071 0.000 0.917 91 L HN 0.147 nan 8.230 nan 0.000 0.441 92 R N 0.278 120.779 120.500 0.002 0.000 2.075 92 R HA -0.168 4.172 4.340 0.001 0.000 0.232 92 R C 2.261 178.561 176.300 -0.000 0.000 1.126 92 R CA 1.542 57.638 56.100 -0.007 0.000 0.963 92 R CB -0.404 29.879 30.300 -0.028 0.000 0.858 92 R HN 0.328 nan 8.270 nan 0.000 0.435 93 Q N -0.459 119.337 119.800 -0.007 0.000 1.985 93 Q HA -0.217 4.123 4.340 0.001 0.000 0.207 93 Q C 1.872 177.880 176.000 0.013 0.000 0.996 93 Q CA 2.432 58.231 55.803 -0.006 0.000 0.851 93 Q CB -0.386 28.342 28.738 -0.017 0.000 0.921 93 Q HN 0.438 nan 8.270 nan 0.000 0.418 94 A N 0.284 123.121 122.820 0.028 0.000 1.972 94 A HA -0.127 4.193 4.320 0.001 0.000 0.219 94 A C 1.178 178.845 177.584 0.137 0.000 1.169 94 A CA 1.508 53.588 52.037 0.072 0.000 0.635 94 A CB -0.059 18.969 19.000 0.046 0.000 0.810 94 A HN 0.277 nan 8.150 nan 0.000 0.446 95 K N -1.157 119.317 120.400 0.124 0.000 2.865 95 K HA 0.313 4.633 4.320 0.001 0.000 0.215 95 K C -2.567 174.036 176.600 0.005 0.000 1.120 95 K CA -1.576 54.753 56.287 0.071 0.000 1.037 95 K CB 1.285 33.834 32.500 0.081 0.000 1.233 95 K HN -0.101 nan 8.250 nan 0.000 0.577 96 P HA -0.208 nan 4.420 nan 0.000 0.219 96 P C 0.895 178.161 177.300 -0.056 0.000 1.158 96 P CA 1.619 64.701 63.100 -0.030 0.000 0.895 96 P CB 0.285 31.968 31.700 -0.029 0.000 0.792 97 G N -1.864 106.890 108.800 -0.077 0.000 3.233 97 G HA2 0.073 4.033 3.960 0.001 0.000 0.227 97 G HA3 0.073 4.033 3.960 0.001 0.000 0.227 97 G C 0.399 175.200 174.900 -0.165 0.000 1.175 97 G CA -0.325 44.708 45.100 -0.111 0.000 0.781 97 G HN 0.266 nan 8.290 nan 0.000 0.542 98 I N 0.808 121.289 120.570 -0.148 0.000 2.692 98 I HA 0.185 4.355 4.170 0.001 0.000 0.284 98 I C 0.214 176.188 176.117 -0.238 0.000 1.159 98 I CA -0.523 60.653 61.300 -0.205 0.000 1.423 98 I CB 0.579 38.506 38.000 -0.122 0.000 1.380 98 I HN -0.007 nan 8.210 nan 0.000 0.580 99 R N 6.546 126.804 120.500 -0.402 0.000 2.265 99 R HA 0.470 4.810 4.340 0.001 0.000 0.319 99 R C -1.300 174.872 176.300 -0.213 0.000 1.006 99 R CA -0.735 55.141 56.100 -0.373 0.000 0.880 99 R CB 1.032 30.910 30.300 -0.703 0.000 1.077 99 R HN 0.427 nan 8.270 nan 0.000 0.454 100 L N 4.459 125.623 121.223 -0.099 0.000 2.307 100 L HA 0.420 4.760 4.340 0.001 0.000 0.284 100 L C -0.665 176.189 176.870 -0.026 0.000 1.023 100 L CA -0.282 54.543 54.840 -0.026 0.000 0.810 100 L CB 1.595 43.696 42.059 0.069 0.000 1.231 100 L HN 0.489 nan 8.230 nan 0.000 0.423 101 I N 2.879 123.416 120.570 -0.055 0.000 2.420 101 I HA 0.213 4.384 4.170 0.001 0.000 0.282 101 I C -0.440 175.688 176.117 0.018 0.000 1.019 101 I CA -0.701 60.587 61.300 -0.020 0.000 1.130 101 I CB 1.308 39.266 38.000 -0.070 0.000 1.262 101 I HN 0.480 nan 8.210 nan 0.000 0.454 102 D N 6.159 126.525 120.400 -0.057 0.000 2.339 102 D HA 0.269 4.910 4.640 0.001 0.000 0.241 102 D C 0.566 176.809 176.300 -0.095 0.000 1.183 102 D CA -0.199 53.673 54.000 -0.213 0.000 0.859 102 D CB 1.196 41.734 40.800 -0.437 0.000 1.067 102 D HN 0.273 nan 8.370 nan 0.000 0.484 103 L N 2.925 124.124 121.223 -0.041 0.000 2.592 103 L HA 0.151 4.491 4.340 0.001 0.000 0.227 103 L C 1.385 178.251 176.870 -0.007 0.000 1.127 103 L CA 0.245 55.089 54.840 0.008 0.000 0.884 103 L CB -0.425 41.663 42.059 0.047 0.000 1.065 103 L HN 0.481 nan 8.230 nan 0.000 0.457 104 T N -3.615 110.907 114.554 -0.052 0.000 2.881 104 T HA 0.337 4.687 4.350 0.001 0.000 0.278 104 T C -2.020 172.672 174.700 -0.012 0.000 0.982 104 T CA -1.811 60.281 62.100 -0.014 0.000 0.989 104 T CB 1.406 70.272 68.868 -0.004 0.000 1.058 104 T HN -0.151 nan 8.240 nan 0.000 0.529 105 P HA 0.248 nan 4.420 nan 0.000 0.255 105 P C 1.178 178.509 177.300 0.052 0.000 1.301 105 P CA 0.008 63.127 63.100 0.031 0.000 0.817 105 P CB -0.485 31.240 31.700 0.042 0.000 1.259 106 A N 2.064 124.913 122.820 0.048 0.000 1.917 106 A HA 0.073 4.393 4.320 0.001 0.000 0.219 106 A C 1.541 179.170 177.584 0.075 0.000 1.182 106 A CA 1.692 53.782 52.037 0.089 0.000 0.633 106 A CB -1.589 17.523 19.000 0.188 0.000 0.819 106 A HN 0.304 nan 8.150 nan 0.000 0.448 107 A N -1.249 121.599 122.820 0.046 0.000 2.610 107 A HA -0.181 4.139 4.320 0.001 0.000 0.299 107 A C 0.890 178.442 177.584 -0.053 0.000 1.487 107 A CA 1.056 53.095 52.037 0.003 0.000 0.743 107 A CB -2.431 16.622 19.000 0.088 0.000 1.070 107 A HN 1.532 nan 8.150 nan 0.000 0.439 108 I N -2.999 117.574 120.570 0.004 0.000 3.419 108 I HA 0.434 4.604 4.170 0.001 0.000 0.286 108 I C 1.084 177.155 176.117 -0.077 0.000 1.268 108 I CA 0.390 61.679 61.300 -0.018 0.000 1.414 108 I CB 0.101 38.122 38.000 0.035 0.000 1.074 108 I HN 0.536 nan 8.210 nan 0.000 0.457 109 G N 1.662 110.399 108.800 -0.105 0.000 2.552 109 G HA2 0.622 4.582 3.960 0.001 0.000 0.324 109 G HA3 0.622 4.582 3.960 0.001 0.000 0.324 109 G C -2.851 171.860 174.900 -0.315 0.000 1.217 109 G CA -1.497 43.504 45.100 -0.165 0.000 0.989 109 G HN -0.053 nan 8.290 nan 0.000 0.490 110 P HA 0.179 nan 4.420 nan 0.000 0.272 110 P C -1.090 175.950 177.300 -0.433 0.000 1.230 110 P CA -0.312 62.432 63.100 -0.592 0.000 0.788 110 P CB 0.457 31.569 31.700 -0.980 0.000 0.949 111 Y N -0.494 119.720 120.300 -0.143 0.000 2.309 111 Y HA 0.325 4.875 4.550 0.001 0.000 0.327 111 Y C 0.939 176.875 175.900 0.061 0.000 1.172 111 Y CA -0.310 57.764 58.100 -0.043 0.000 1.280 111 Y CB 0.439 38.884 38.460 -0.025 0.000 1.234 111 Y HN 0.355 nan 8.280 nan 0.000 0.512 112 C N 3.667 123.095 119.300 0.213 0.000 2.397 112 C HA 0.786 5.246 4.460 0.001 0.000 0.325 112 C C -1.130 173.891 174.990 0.052 0.000 1.201 112 C CA -0.642 58.468 59.018 0.154 0.000 1.377 112 C CB -0.441 27.374 27.740 0.126 0.000 2.038 112 C HN 0.604 nan 8.230 nan 0.000 0.457 113 V N 9.385 129.307 119.914 0.014 0.000 2.305 113 V HA 0.320 4.440 4.120 0.001 0.000 0.275 113 V C -1.608 174.441 176.094 -0.074 0.000 1.020 113 V CA -1.102 61.165 62.300 -0.054 0.000 0.811 113 V CB 1.455 33.243 31.823 -0.059 0.000 1.031 113 V HN 0.714 nan 8.190 nan 0.000 0.439 114 P HA -0.215 nan 4.420 nan 0.000 0.218 114 P C 1.760 179.021 177.300 -0.064 0.000 1.154 114 P CA 1.796 64.803 63.100 -0.154 0.000 0.872 114 P CB 0.103 31.558 31.700 -0.408 0.000 0.790 115 V N -4.201 115.684 119.914 -0.049 0.000 3.078 115 V HA -0.089 4.031 4.120 0.001 0.000 0.265 115 V C 1.793 177.893 176.094 0.011 0.000 1.122 115 V CA 1.495 63.816 62.300 0.035 0.000 1.141 115 V CB -1.229 30.617 31.823 0.038 0.000 0.735 115 V HN -0.037 nan 8.190 nan 0.000 0.498 116 V N 1.765 121.672 119.914 -0.012 0.000 2.788 116 V HA 0.208 4.328 4.120 0.001 0.000 0.241 116 V C 1.277 177.364 176.094 -0.012 0.000 1.083 116 V CA 1.286 63.580 62.300 -0.010 0.000 1.103 116 V CB -0.329 31.485 31.823 -0.014 0.000 0.800 116 V HN 0.853 nan 8.190 nan 0.000 0.476 117 N N -0.270 118.420 118.700 -0.017 0.000 2.527 117 N HA 0.067 4.807 4.740 0.001 0.000 0.279 117 N C 0.637 176.119 175.510 -0.047 0.000 1.571 117 N CA -0.246 52.781 53.050 -0.039 0.000 0.858 117 N CB -0.086 38.373 38.487 -0.047 0.000 1.422 117 N HN 0.190 nan 8.380 nan 0.000 0.491 118 L N 1.234 122.443 121.223 -0.024 0.000 2.043 118 L HA -0.068 4.272 4.340 0.001 0.000 0.212 118 L C 1.706 178.563 176.870 -0.022 0.000 1.075 118 L CA 2.121 56.953 54.840 -0.013 0.000 0.752 118 L CB -0.343 41.724 42.059 0.013 0.000 0.891 118 L HN 0.175 nan 8.230 nan 0.000 0.432 119 E N -0.531 119.647 120.200 -0.035 0.000 2.347 119 E HA -0.213 4.137 4.350 0.001 0.000 0.196 119 E C 1.987 178.528 176.600 -0.097 0.000 1.008 119 E CA 0.780 57.153 56.400 -0.045 0.000 0.852 119 E CB -0.053 29.627 29.700 -0.034 0.000 0.783 119 E HN 0.701 nan 8.360 nan 0.000 0.505 120 E N 0.320 120.404 120.200 -0.192 0.000 2.072 120 E HA -0.165 4.185 4.350 0.001 0.000 0.191 120 E C 0.490 176.832 176.600 -0.430 0.000 0.985 120 E CA 0.954 57.125 56.400 -0.381 0.000 0.801 120 E CB 0.051 29.366 29.700 -0.641 0.000 0.750 120 E HN 0.414 nan 8.360 nan 0.000 0.452 121 H N -0.618 118.452 119.070 0.001 0.000 2.475 121 H HA 0.222 4.778 4.556 0.001 0.000 0.276 121 H C 1.054 176.382 175.328 -0.000 0.000 1.126 121 H CA -0.394 55.652 56.048 -0.004 0.000 1.023 121 H CB 0.498 30.256 29.762 -0.007 0.000 1.669 121 H HN 0.097 nan 8.280 nan 0.000 0.573 122 L N -0.192 121.070 121.223 0.065 0.000 2.265 122 L HA -0.062 4.278 4.340 0.001 0.000 0.215 122 L C 2.270 179.166 176.870 0.042 0.000 1.117 122 L CA 1.312 56.183 54.840 0.052 0.000 0.782 122 L CB -0.006 42.066 42.059 0.022 0.000 0.914 122 L HN 0.497 nan 8.230 nan 0.000 0.441 123 G N -0.806 108.015 108.800 0.036 0.000 3.088 123 G HA2 0.021 3.981 3.960 0.001 0.000 0.217 123 G HA3 0.021 3.981 3.960 0.001 0.000 0.217 123 G C 0.450 175.354 174.900 0.006 0.000 1.159 123 G CA -0.260 44.848 45.100 0.013 0.000 0.760 123 G HN 0.107 nan 8.290 nan 0.000 0.550 124 K N 0.177 120.593 120.400 0.026 0.000 2.185 124 K HA 0.475 4.795 4.320 0.001 0.000 0.271 124 K C 0.994 177.577 176.600 -0.029 0.000 1.013 124 K CA -0.284 56.003 56.287 -0.000 0.000 0.943 124 K CB 1.740 34.241 32.500 0.001 0.000 0.998 124 K HN -0.070 nan 8.250 nan 0.000 0.468 125 L N 1.300 122.493 121.223 -0.050 0.000 2.592 125 L HA 0.152 4.492 4.340 0.001 0.000 0.227 125 L C 0.310 177.146 176.870 -0.057 0.000 1.127 125 L CA 0.057 54.853 54.840 -0.073 0.000 0.884 125 L CB -0.029 41.985 42.059 -0.075 0.000 1.065 125 L HN 0.563 nan 8.230 nan 0.000 0.457 126 N N 0.237 118.913 118.700 -0.039 0.000 2.572 126 N HA 0.256 4.997 4.740 0.001 0.000 0.287 126 N C -1.792 173.694 175.510 -0.040 0.000 1.136 126 N CA -0.027 53.014 53.050 -0.015 0.000 0.900 126 N CB 2.310 40.805 38.487 0.013 0.000 1.484 126 N HN -0.290 nan 8.380 nan 0.000 0.526 127 V N 3.472 123.371 119.914 -0.026 0.000 2.540 127 V HA 0.477 4.598 4.120 0.001 0.000 0.302 127 V C 0.060 176.138 176.094 -0.027 0.000 1.035 127 V CA -1.015 61.261 62.300 -0.040 0.000 0.873 127 V CB 1.885 33.714 31.823 0.011 0.000 0.992 127 V HN 0.652 nan 8.190 nan 0.000 0.428 128 N N 4.647 123.325 118.700 -0.037 0.000 2.430 128 N HA 0.305 5.046 4.740 0.001 0.000 0.292 128 N C -0.066 175.490 175.510 0.076 0.000 1.051 128 N CA -0.630 52.422 53.050 0.003 0.000 0.917 128 N CB 1.678 40.168 38.487 0.004 0.000 1.164 128 N HN 0.504 nan 8.380 nan 0.000 0.484 129 M N 3.597 123.226 119.600 0.049 0.000 2.549 129 M HA 0.097 4.577 4.480 0.001 0.000 0.273 129 M C 0.942 177.244 176.300 0.003 0.000 1.213 129 M CA -0.451 54.871 55.300 0.036 0.000 0.976 129 M CB -1.236 31.378 32.600 0.024 0.000 1.457 129 M HN 0.469 nan 8.290 nan 0.000 0.485 130 V N -1.470 118.461 119.914 0.028 0.000 0.687 130 V HA -0.356 3.765 4.120 0.001 0.000 0.092 130 V C 0.581 176.604 176.094 -0.119 0.000 0.833 130 V CA 2.010 64.249 62.300 -0.103 0.000 3.109 130 V CB -1.972 29.701 31.823 -0.249 0.000 0.222 130 V HN 0.693 nan 8.190 nan 0.000 0.151 131 T N -3.175 111.283 114.554 -0.161 0.000 2.731 131 T HA 0.524 4.874 4.350 0.001 0.000 0.300 131 T C 0.609 175.291 174.700 -0.029 0.000 1.283 131 T CA 0.047 62.078 62.100 -0.115 0.000 1.005 131 T CB 1.357 69.992 68.868 -0.389 0.000 1.420 131 T HN 1.745 nan 8.240 nan 0.000 0.503 132 C N 0.133 119.501 119.300 0.114 0.000 2.446 132 C HA 0.314 4.774 4.460 0.001 0.000 0.277 132 C C 3.013 178.069 174.990 0.110 0.000 1.275 132 C CA 1.076 60.161 59.018 0.111 0.000 1.727 132 C CB -2.042 25.784 27.740 0.143 0.000 2.010 132 C HN 1.081 nan 8.230 nan 0.000 0.486 133 G N 1.296 110.220 108.800 0.207 0.000 2.446 133 G HA2 0.100 4.060 3.960 0.001 0.000 0.217 133 G HA3 0.100 4.060 3.960 0.001 0.000 0.217 133 G C 1.808 176.695 174.900 -0.022 0.000 1.168 133 G CA 1.228 46.425 45.100 0.162 0.000 0.771 133 G HN 0.692 nan 8.290 nan 0.000 0.551 134 G N -0.177 108.530 108.800 -0.155 0.000 2.421 134 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 134 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 134 G C 1.833 176.664 174.900 -0.115 0.000 1.171 134 G CA 1.050 46.039 45.100 -0.185 0.000 0.775 134 G HN 0.357 nan 8.290 nan 0.000 0.543 135 Q N 0.427 120.177 119.800 -0.084 0.000 2.170 135 Q HA 0.016 4.357 4.340 0.001 0.000 0.203 135 Q C 2.860 178.833 176.000 -0.046 0.000 0.976 135 Q CA 1.350 57.107 55.803 -0.077 0.000 0.858 135 Q CB -0.510 28.186 28.738 -0.070 0.000 0.907 135 Q HN 0.482 nan 8.270 nan 0.000 0.433 136 A N 0.462 123.302 122.820 0.033 0.000 1.970 136 A HA -0.081 4.240 4.320 0.001 0.000 0.216 136 A C 2.118 179.802 177.584 0.167 0.000 1.170 136 A CA 1.829 53.969 52.037 0.171 0.000 0.645 136 A CB -0.231 18.884 19.000 0.191 0.000 0.816 136 A HN 0.487 nan 8.150 nan 0.000 0.447 137 T N -3.556 111.023 114.554 0.041 0.000 2.969 137 T HA 0.236 4.587 4.350 0.001 0.000 0.250 137 T C 1.700 176.377 174.700 -0.039 0.000 1.021 137 T CA 0.556 62.655 62.100 -0.003 0.000 1.003 137 T CB -0.417 68.420 68.868 -0.051 0.000 1.040 137 T HN 0.213 nan 8.240 nan 0.000 0.492 138 I N 2.158 122.689 120.570 -0.065 0.000 2.335 138 I HA -0.028 4.142 4.170 0.001 0.000 0.251 138 I C -0.799 175.288 176.117 -0.049 0.000 1.129 138 I CA 0.977 62.229 61.300 -0.081 0.000 1.402 138 I CB -0.989 36.942 38.000 -0.115 0.000 1.069 138 I HN 0.223 nan 8.210 nan 0.000 0.424 139 P HA -0.145 nan 4.420 nan 0.000 0.218 139 P C 1.793 179.103 177.300 0.018 0.000 1.149 139 P CA 1.306 64.401 63.100 -0.008 0.000 0.817 139 P CB -0.000 31.691 31.700 -0.015 0.000 0.785 140 M N -1.418 118.197 119.600 0.025 0.000 2.156 140 M HA -0.061 4.419 4.480 0.001 0.000 0.264 140 M C 2.029 178.317 176.300 -0.020 0.000 1.067 140 M CA 1.358 56.662 55.300 0.008 0.000 1.131 140 M CB -1.539 31.051 32.600 -0.017 0.000 1.368 140 M HN -0.162 nan 8.290 nan 0.000 0.416 141 V N 0.930 120.819 119.914 -0.043 0.000 2.287 141 V HA -0.245 3.875 4.120 0.001 0.000 0.248 141 V C 2.760 178.832 176.094 -0.037 0.000 1.053 141 V CA 1.952 64.219 62.300 -0.055 0.000 1.027 141 V CB -1.488 30.286 31.823 -0.082 0.000 0.646 141 V HN 0.484 nan 8.190 nan 0.000 0.447 142 A N -0.075 122.727 122.820 -0.030 0.000 1.933 142 A HA -0.087 4.233 4.320 0.001 0.000 0.218 142 A C 2.405 179.987 177.584 -0.005 0.000 1.175 142 A CA 1.980 54.006 52.037 -0.019 0.000 0.628 142 A CB -0.702 18.288 19.000 -0.017 0.000 0.814 142 A HN 0.585 nan 8.150 nan 0.000 0.444 143 A N -0.598 122.225 122.820 0.005 0.000 1.933 143 A HA 0.042 4.362 4.320 0.001 0.000 0.218 143 A C 2.189 179.787 177.584 0.022 0.000 1.175 143 A CA 1.758 53.806 52.037 0.020 0.000 0.628 143 A CB -0.699 18.321 19.000 0.033 0.000 0.814 143 A HN 0.376 nan 8.150 nan 0.000 0.444 144 V N -0.437 119.485 119.914 0.015 0.000 2.346 144 V HA -0.155 3.965 4.120 0.001 0.000 0.244 144 V C 2.647 178.742 176.094 0.002 0.000 1.037 144 V CA 2.104 64.416 62.300 0.022 0.000 1.029 144 V CB -0.814 31.022 31.823 0.021 0.000 0.663 144 V HN 0.518 nan 8.190 nan 0.000 0.454 145 S N 0.685 116.376 115.700 -0.015 0.000 2.442 145 S HA -0.202 4.268 4.470 0.001 0.000 0.236 145 S C 1.916 176.507 174.600 -0.014 0.000 1.007 145 S CA 1.599 59.784 58.200 -0.025 0.000 0.965 145 S CB -0.387 62.793 63.200 -0.032 0.000 0.773 145 S HN 0.764 nan 8.310 nan 0.000 0.504 146 R N 0.603 121.100 120.500 -0.004 0.000 2.299 146 R HA 0.155 4.496 4.340 0.001 0.000 0.197 146 R C 1.229 177.531 176.300 0.003 0.000 0.971 146 R CA 0.551 56.651 56.100 -0.000 0.000 1.030 146 R CB -0.274 30.028 30.300 0.004 0.000 0.932 146 R HN 0.286 nan 8.270 nan 0.000 0.477 147 V N 0.233 120.150 119.914 0.004 0.000 2.788 147 V HA 0.338 4.458 4.120 0.001 0.000 0.241 147 V C 0.916 177.009 176.094 -0.002 0.000 1.083 147 V CA 0.950 63.254 62.300 0.006 0.000 1.103 147 V CB 0.625 32.459 31.823 0.017 0.000 0.800 147 V HN 0.487 nan 8.190 nan 0.000 0.476 148 A N -0.284 122.529 122.820 -0.011 0.000 2.587 148 A HA 0.586 4.907 4.320 0.001 0.000 0.293 148 A C -0.590 176.959 177.584 -0.059 0.000 1.087 148 A CA -0.649 51.373 52.037 -0.025 0.000 0.692 148 A CB 1.211 20.201 19.000 -0.017 0.000 1.291 148 A HN 0.136 nan 8.150 nan 0.000 0.407 149 K N 1.021 121.369 120.400 -0.087 0.000 2.451 149 K HA 0.358 4.678 4.320 0.001 0.000 0.280 149 K C -1.016 175.414 176.600 -0.285 0.000 1.020 149 K CA 0.114 56.309 56.287 -0.153 0.000 1.008 149 K CB 0.260 32.671 32.500 -0.148 0.000 0.917 149 K HN 0.384 nan 8.250 nan 0.000 0.478 150 V N 6.272 126.043 119.914 -0.238 0.000 2.370 150 V HA 0.116 4.236 4.120 0.001 0.000 0.283 150 V C 0.815 176.748 176.094 -0.267 0.000 1.023 150 V CA -0.672 61.484 62.300 -0.239 0.000 0.857 150 V CB 1.108 32.860 31.823 -0.119 0.000 0.985 150 V HN 0.881 nan 8.190 nan 0.000 0.443 151 H N 3.602 122.603 119.070 -0.114 0.000 2.415 151 H HA 0.095 4.651 4.556 0.000 0.000 0.297 151 H C -0.143 175.062 175.328 -0.205 0.000 1.048 151 H CA 1.164 57.054 56.048 -0.264 0.000 1.365 151 H CB 0.526 29.854 29.762 -0.723 0.000 1.421 151 H HN 0.615 nan 8.280 nan 0.000 0.533 152 Y N -0.264 119.933 120.300 -0.172 0.000 2.519 152 Y HA 0.525 5.076 4.550 0.001 0.000 0.336 152 Y C -1.728 174.131 175.900 -0.068 0.000 1.089 152 Y CA -1.118 56.903 58.100 -0.133 0.000 1.025 152 Y CB 1.400 39.748 38.460 -0.188 0.000 1.318 152 Y HN 0.060 nan 8.280 nan 0.000 0.452 153 A N 4.878 127.292 122.820 -0.677 0.000 2.455 153 A HA 0.686 5.006 4.320 0.001 0.000 0.300 153 A C -1.661 175.544 177.584 -0.632 0.000 1.040 153 A CA -0.647 51.109 52.037 -0.469 0.000 0.697 153 A CB 1.763 20.618 19.000 -0.242 0.000 1.265 153 A HN 0.733 nan 8.150 nan 0.000 0.407 154 E N 1.640 121.628 120.200 -0.354 0.000 2.275 154 E HA 0.602 4.953 4.350 0.001 0.000 0.270 154 E C -1.583 174.970 176.600 -0.078 0.000 0.882 154 E CA -0.657 55.623 56.400 -0.199 0.000 0.758 154 E CB 1.530 31.221 29.700 -0.015 0.000 1.195 154 E HN 0.866 nan 8.360 nan 0.000 0.419 155 I N 0.922 121.449 120.570 -0.071 0.000 2.569 155 I HA 0.595 4.765 4.170 0.001 0.000 0.296 155 I C -1.530 174.578 176.117 -0.016 0.000 1.028 155 I CA -0.827 60.421 61.300 -0.087 0.000 1.082 155 I CB 2.090 40.039 38.000 -0.086 0.000 1.264 155 I HN 0.197 nan 8.210 nan 0.000 0.429 156 V N 5.209 125.090 119.914 -0.054 0.000 2.409 156 V HA 0.818 4.939 4.120 0.001 0.000 0.290 156 V C 0.235 176.325 176.094 -0.006 0.000 1.017 156 V CA -0.504 61.795 62.300 -0.001 0.000 0.841 156 V CB 1.022 32.843 31.823 -0.003 0.000 1.003 156 V HN 1.047 nan 8.190 nan 0.000 0.426 157 A N 3.930 126.774 122.820 0.041 0.000 2.271 157 A HA 0.822 5.142 4.320 0.001 0.000 0.317 157 A C 0.231 177.808 177.584 -0.011 0.000 1.245 157 A CA -0.405 51.655 52.037 0.039 0.000 0.857 157 A CB 0.897 19.980 19.000 0.137 0.000 1.175 157 A HN 1.003 nan 8.150 nan 0.000 0.512 158 S N 2.727 118.423 115.700 -0.006 0.000 2.519 158 S HA 0.770 5.241 4.470 0.001 0.000 0.309 158 S C -0.299 174.299 174.600 -0.004 0.000 1.100 158 S CA -0.562 57.629 58.200 -0.016 0.000 1.059 158 S CB 0.664 63.861 63.200 -0.005 0.000 1.008 158 S HN 1.062 nan 8.310 nan 0.000 0.478 159 I N -0.309 120.251 120.570 -0.016 0.000 2.892 159 I HA 0.726 4.896 4.170 0.001 0.000 0.306 159 I C -0.089 176.035 176.117 0.011 0.000 1.078 159 I CA -1.143 60.165 61.300 0.014 0.000 1.032 159 I CB 2.211 40.219 38.000 0.013 0.000 1.229 159 I HN 0.658 nan 8.210 nan 0.000 0.435 160 S N 2.337 118.066 115.700 0.048 0.000 2.549 160 S HA 0.128 4.599 4.470 0.001 0.000 0.283 160 S C 0.884 175.493 174.600 0.016 0.000 1.320 160 S CA -0.345 57.858 58.200 0.004 0.000 1.058 160 S CB 1.201 64.391 63.200 -0.018 0.000 0.882 160 S HN 0.721 nan 8.310 nan 0.000 0.498 161 S N 2.625 118.315 115.700 -0.017 0.000 2.383 161 S HA -0.130 4.340 4.470 0.001 0.000 0.229 161 S C 1.687 176.297 174.600 0.017 0.000 1.030 161 S CA 1.355 59.550 58.200 -0.008 0.000 1.002 161 S CB -0.319 62.868 63.200 -0.021 0.000 0.829 161 S HN 0.781 nan 8.310 nan 0.000 0.467 162 K N 1.278 121.693 120.400 0.025 0.000 2.283 162 K HA -0.020 4.301 4.320 0.001 0.000 0.202 162 K C 2.207 178.875 176.600 0.113 0.000 1.048 162 K CA 1.264 57.587 56.287 0.061 0.000 0.948 162 K CB -0.110 32.431 32.500 0.067 0.000 0.742 162 K HN 0.481 nan 8.250 nan 0.000 0.458 163 S N -0.208 115.579 115.700 0.147 0.000 2.528 163 S HA 0.150 4.621 4.470 0.001 0.000 0.219 163 S C 0.757 175.406 174.600 0.083 0.000 0.985 163 S CA -0.298 57.983 58.200 0.136 0.000 0.914 163 S CB 0.391 63.694 63.200 0.172 0.000 0.776 163 S HN 0.134 nan 8.310 nan 0.000 0.526 164 A N 1.680 124.535 122.820 0.058 0.000 2.366 164 A HA 0.713 5.033 4.320 0.001 0.000 0.322 164 A C 0.753 178.360 177.584 0.038 0.000 1.397 164 A CA -0.327 51.730 52.037 0.034 0.000 0.984 164 A CB -0.256 18.745 19.000 0.001 0.000 1.149 164 A HN 0.499 nan 8.150 nan 0.000 0.540 165 G N 2.290 111.119 108.800 0.050 0.000 2.621 165 G HA2 0.435 4.395 3.960 0.001 0.000 0.271 165 G HA3 0.435 4.395 3.960 0.001 0.000 0.271 165 G C -1.460 173.463 174.900 0.038 0.000 1.236 165 G CA -1.201 43.929 45.100 0.050 0.000 0.958 165 G HN 0.391 nan 8.290 nan 0.000 0.512 166 P HA -0.099 nan 4.420 nan 0.000 0.216 166 P C 1.997 179.318 177.300 0.035 0.000 1.150 166 P CA 1.773 64.892 63.100 0.032 0.000 0.843 166 P CB 0.074 31.793 31.700 0.031 0.000 0.787 167 G N -1.472 107.354 108.800 0.043 0.000 2.422 167 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 167 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 167 G C 1.486 176.417 174.900 0.052 0.000 1.140 167 G CA 1.251 46.380 45.100 0.049 0.000 0.775 167 G HN 0.186 nan 8.290 nan 0.000 0.545 168 T N 0.527 115.109 114.554 0.047 0.000 2.737 168 T HA -0.048 4.302 4.350 0.001 0.000 0.265 168 T C 2.519 177.234 174.700 0.025 0.000 1.038 168 T CA 0.964 63.091 62.100 0.044 0.000 1.144 168 T CB -0.116 68.769 68.868 0.028 0.000 0.866 168 T HN 0.245 nan 8.240 nan 0.000 0.434 169 R N 1.037 121.546 120.500 0.015 0.000 2.152 169 R HA 0.082 4.422 4.340 0.001 0.000 0.232 169 R C 2.374 178.685 176.300 0.018 0.000 1.117 169 R CA 1.140 57.243 56.100 0.006 0.000 0.981 169 R CB -0.219 30.085 30.300 0.006 0.000 0.870 169 R HN 0.294 nan 8.270 nan 0.000 0.451 170 A N 0.316 123.155 122.820 0.031 0.000 2.251 170 A HA 0.056 4.376 4.320 0.001 0.000 0.209 170 A C 0.698 178.311 177.584 0.048 0.000 1.187 170 A CA 0.434 52.492 52.037 0.036 0.000 0.823 170 A CB 0.248 19.270 19.000 0.037 0.000 0.846 170 A HN 0.129 nan 8.150 nan 0.000 0.486 171 N N 0.019 118.755 118.700 0.060 0.000 2.433 171 N HA 0.213 4.954 4.740 0.001 0.000 0.270 171 N C 0.693 176.269 175.510 0.110 0.000 1.354 171 N CA -0.195 52.905 53.050 0.083 0.000 0.889 171 N CB 0.506 39.054 38.487 0.101 0.000 1.285 171 N HN 0.216 nan 8.380 nan 0.000 0.503 172 I N 0.180 120.793 120.570 0.073 0.000 2.315 172 I HA -0.173 3.998 4.170 0.001 0.000 0.248 172 I C 1.286 177.480 176.117 0.128 0.000 1.117 172 I CA 1.192 62.535 61.300 0.071 0.000 1.404 172 I CB -0.417 37.584 38.000 0.001 0.000 1.071 172 I HN 0.028 nan 8.210 nan 0.000 0.419 173 D N 1.076 121.534 120.400 0.097 0.000 2.097 173 D HA -0.179 4.462 4.640 0.001 0.000 0.195 173 D C 2.108 178.478 176.300 0.118 0.000 0.989 173 D CA 1.174 55.233 54.000 0.098 0.000 0.827 173 D CB -0.136 40.706 40.800 0.069 0.000 0.966 173 D HN 0.300 nan 8.370 nan 0.000 0.456 174 E N -0.110 120.157 120.200 0.113 0.000 2.118 174 E HA -0.135 4.215 4.350 0.001 0.000 0.195 174 E C 1.791 178.462 176.600 0.118 0.000 0.992 174 E CA 0.395 56.856 56.400 0.101 0.000 0.804 174 E CB -0.377 29.378 29.700 0.092 0.000 0.741 174 E HN 0.333 nan 8.360 nan 0.000 0.458 175 F N 1.368 121.330 119.950 0.020 0.000 2.065 175 F HA -0.310 4.217 4.527 0.000 0.000 0.298 175 F C 2.486 178.287 175.800 0.001 0.000 1.112 175 F CA 2.212 60.218 58.000 0.009 0.000 1.212 175 F CB -0.640 38.365 39.000 0.008 0.000 0.975 175 F HN 0.123 nan 8.300 nan 0.000 0.476 176 T N -2.128 112.618 114.554 0.320 0.000 2.821 176 T HA -0.175 4.176 4.350 0.001 0.000 0.267 176 T C 1.640 176.355 174.700 0.025 0.000 1.046 176 T CA 1.592 63.803 62.100 0.185 0.000 1.139 176 T CB -0.708 68.277 68.868 0.194 0.000 0.871 176 T HN 0.508 nan 8.240 nan 0.000 0.454 177 E N 0.788 121.009 120.200 0.035 0.000 2.047 177 E HA -0.063 4.288 4.350 0.001 0.000 0.191 177 E C 2.510 179.096 176.600 -0.022 0.000 0.987 177 E CA 1.620 58.030 56.400 0.017 0.000 0.799 177 E CB -0.381 29.344 29.700 0.042 0.000 0.752 177 E HN 0.467 nan 8.360 nan 0.000 0.449 178 T N 0.341 114.867 114.554 -0.047 0.000 2.821 178 T HA -0.092 4.258 4.350 0.001 0.000 0.267 178 T C 1.967 176.520 174.700 -0.245 0.000 1.046 178 T CA 1.497 63.557 62.100 -0.066 0.000 1.139 178 T CB -0.261 68.588 68.868 -0.031 0.000 0.871 178 T HN 0.163 nan 8.240 nan 0.000 0.454 179 T N 1.649 115.999 114.554 -0.341 0.000 2.821 179 T HA -0.049 4.301 4.350 0.001 0.000 0.267 179 T C 2.401 176.932 174.700 -0.282 0.000 1.046 179 T CA 1.168 63.017 62.100 -0.417 0.000 1.139 179 T CB -0.296 68.215 68.868 -0.596 0.000 0.871 179 T HN 0.284 nan 8.240 nan 0.000 0.454 180 S N 1.127 116.719 115.700 -0.180 0.000 2.383 180 S HA -0.044 4.426 4.470 0.001 0.000 0.227 180 S C 2.055 176.588 174.600 -0.111 0.000 1.026 180 S CA 0.964 59.091 58.200 -0.121 0.000 0.981 180 S CB -0.135 63.034 63.200 -0.052 0.000 0.818 180 S HN 0.498 nan 8.310 nan 0.000 0.472 181 K N 1.415 121.761 120.400 -0.091 0.000 2.057 181 K HA 0.034 4.354 4.320 0.001 0.000 0.206 181 K C 2.374 178.907 176.600 -0.113 0.000 1.050 181 K CA 1.162 57.433 56.287 -0.027 0.000 0.935 181 K CB -0.299 32.256 32.500 0.091 0.000 0.715 181 K HN 0.321 nan 8.250 nan 0.000 0.439 182 A N 1.292 123.862 122.820 -0.416 0.000 1.969 182 A HA -0.121 4.200 4.320 0.001 0.000 0.218 182 A C 2.064 179.470 177.584 -0.296 0.000 1.169 182 A CA 1.127 52.787 52.037 -0.627 0.000 0.635 182 A CB -0.549 17.777 19.000 -1.123 0.000 0.810 182 A HN 0.183 nan 8.150 nan 0.000 0.445 183 I N -0.397 120.031 120.570 -0.236 0.000 2.264 183 I HA -0.285 3.885 4.170 0.001 0.000 0.248 183 I C 2.498 178.546 176.117 -0.116 0.000 1.111 183 I CA 1.633 62.831 61.300 -0.168 0.000 1.382 183 I CB -0.276 37.620 38.000 -0.174 0.000 1.060 183 I HN 0.467 nan 8.210 nan 0.000 0.418 184 E N -0.002 120.145 120.200 -0.088 0.000 2.008 184 E HA -0.153 4.197 4.350 0.001 0.000 0.191 184 E C 2.297 178.892 176.600 -0.008 0.000 0.986 184 E CA 1.285 57.661 56.400 -0.039 0.000 0.807 184 E CB -0.145 29.549 29.700 -0.010 0.000 0.766 184 E HN 0.203 nan 8.360 nan 0.000 0.450 185 V N 1.597 121.526 119.914 0.024 0.000 2.295 185 V HA -0.233 3.887 4.120 0.001 0.000 0.246 185 V C 2.117 178.249 176.094 0.064 0.000 1.049 185 V CA 1.385 63.735 62.300 0.083 0.000 1.024 185 V CB -0.287 31.662 31.823 0.210 0.000 0.648 185 V HN 0.296 nan 8.190 nan 0.000 0.447 186 I N 0.216 120.803 120.570 0.028 0.000 3.081 186 I HA 0.121 4.291 4.170 0.001 0.000 0.274 186 I C 2.476 178.580 176.117 -0.021 0.000 1.178 186 I CA 1.500 62.810 61.300 0.016 0.000 1.460 186 I CB -1.613 36.391 38.000 0.007 0.000 1.137 186 I HN 0.359 nan 8.210 nan 0.000 0.443 187 G N 0.351 109.119 108.800 -0.052 0.000 2.464 187 G HA2 0.142 4.102 3.960 0.001 0.000 0.217 187 G HA3 0.142 4.102 3.960 0.001 0.000 0.217 187 G C 1.444 176.317 174.900 -0.044 0.000 1.138 187 G CA 0.854 45.920 45.100 -0.058 0.000 0.793 187 G HN 0.521 nan 8.290 nan 0.000 0.539 188 G N -1.179 107.599 108.800 -0.035 0.000 2.176 188 G HA2 0.121 4.081 3.960 0.001 0.000 0.232 188 G HA3 0.121 4.081 3.960 0.001 0.000 0.232 188 G C 0.547 175.423 174.900 -0.040 0.000 0.986 188 G CA 0.386 45.469 45.100 -0.028 0.000 0.643 188 G HN 1.362 nan 8.290 nan 0.000 0.522 189 A N 0.305 123.090 122.820 -0.057 0.000 2.425 189 A HA 0.795 5.115 4.320 0.001 0.000 0.249 189 A C 1.705 179.269 177.584 -0.034 0.000 1.084 189 A CA 0.972 52.969 52.037 -0.067 0.000 0.781 189 A CB 0.615 19.549 19.000 -0.110 0.000 1.019 189 A HN 1.734 nan 8.150 nan 0.000 0.490 190 A N 1.191 124.003 122.820 -0.012 0.000 2.015 190 A HA 0.175 4.496 4.320 0.001 0.000 0.219 190 A C 1.107 178.722 177.584 0.051 0.000 1.163 190 A CA 1.985 54.043 52.037 0.036 0.000 0.646 190 A CB -0.176 18.871 19.000 0.079 0.000 0.806 190 A HN 0.754 nan 8.150 nan 0.000 0.448 191 K N -1.418 119.006 120.400 0.040 0.000 2.535 191 K HA 0.552 4.872 4.320 0.001 0.000 0.251 191 K C -0.441 176.123 176.600 -0.060 0.000 0.942 191 K CA 0.331 56.658 56.287 0.066 0.000 0.798 191 K CB 1.455 34.077 32.500 0.203 0.000 1.267 191 K HN 0.189 nan 8.250 nan 0.000 0.434 192 G N 2.211 110.966 108.800 -0.075 0.000 2.537 192 G HA2 0.677 4.637 3.960 0.001 0.000 0.308 192 G HA3 0.677 4.637 3.960 0.001 0.000 0.308 192 G C -1.512 173.314 174.900 -0.125 0.000 1.237 192 G CA -0.637 44.346 45.100 -0.195 0.000 0.968 192 G HN 0.551 nan 8.290 nan 0.000 0.481 193 K N -0.635 119.660 120.400 -0.174 0.000 2.523 193 K HA 0.678 4.998 4.320 0.001 0.000 0.257 193 K C -1.321 175.257 176.600 -0.037 0.000 0.932 193 K CA -0.694 55.570 56.287 -0.038 0.000 0.812 193 K CB 2.204 34.746 32.500 0.070 0.000 1.326 193 K HN 0.842 nan 8.250 nan 0.000 0.433 194 A N 4.379 127.212 122.820 0.021 0.000 2.393 194 A HA 0.744 5.064 4.320 0.001 0.000 0.306 194 A C -1.292 176.384 177.584 0.152 0.000 1.050 194 A CA -0.786 51.292 52.037 0.068 0.000 0.724 194 A CB 0.792 19.808 19.000 0.027 0.000 1.248 194 A HN 0.648 nan 8.150 nan 0.000 0.424 195 I N 2.242 122.913 120.570 0.167 0.000 2.545 195 I HA 0.528 4.698 4.170 0.001 0.000 0.292 195 I C -0.704 175.475 176.117 0.103 0.000 1.040 195 I CA -0.499 60.878 61.300 0.129 0.000 1.068 195 I CB 2.027 40.080 38.000 0.088 0.000 1.251 195 I HN 0.691 nan 8.210 nan 0.000 0.424 196 I N 6.637 127.188 120.570 -0.032 0.000 2.545 196 I HA 0.544 4.715 4.170 0.001 0.000 0.292 196 I C -1.478 174.546 176.117 -0.155 0.000 1.040 196 I CA -0.583 60.575 61.300 -0.237 0.000 1.068 196 I CB 1.394 38.906 38.000 -0.813 0.000 1.251 196 I HN 0.363 nan 8.210 nan 0.000 0.424 197 I N 7.707 128.205 120.570 -0.120 0.000 2.498 197 I HA 0.413 4.583 4.170 0.001 0.000 0.290 197 I C -0.638 175.434 176.117 -0.074 0.000 1.032 197 I CA -0.748 60.509 61.300 -0.072 0.000 1.073 197 I CB 1.973 39.954 38.000 -0.031 0.000 1.251 197 I HN 0.524 nan 8.210 nan 0.000 0.426 198 M N 5.283 124.846 119.600 -0.062 0.000 2.268 198 M HA 0.402 4.882 4.480 0.001 0.000 0.344 198 M C -0.418 175.861 176.300 -0.035 0.000 1.106 198 M CA -0.410 54.860 55.300 -0.049 0.000 1.010 198 M CB 1.220 33.792 32.600 -0.047 0.000 1.649 198 M HN 0.429 nan 8.290 nan 0.000 0.443 199 N N 5.263 123.943 118.700 -0.033 0.000 2.354 199 N HA 0.458 5.198 4.740 0.001 0.000 0.287 199 N C -2.441 173.040 175.510 -0.047 0.000 1.016 199 N CA -1.493 51.535 53.050 -0.035 0.000 0.871 199 N CB 2.860 41.327 38.487 -0.032 0.000 1.299 199 N HN 0.339 nan 8.380 nan 0.000 0.482 200 P HA 0.146 nan 4.420 nan 0.000 0.257 200 P C 0.015 177.272 177.300 -0.072 0.000 1.325 200 P CA -0.049 63.017 63.100 -0.056 0.000 0.850 200 P CB -0.008 31.668 31.700 -0.040 0.000 1.324 201 A N 1.109 123.886 122.820 -0.073 0.000 2.586 201 A HA 0.033 4.353 4.320 0.001 0.000 0.231 201 A C 0.452 177.969 177.584 -0.110 0.000 1.055 201 A CA 0.627 52.617 52.037 -0.078 0.000 0.756 201 A CB -0.118 18.840 19.000 -0.070 0.000 0.988 201 A HN 0.076 nan 8.150 nan 0.000 0.509 202 E N 2.421 122.565 120.200 -0.092 0.000 2.186 202 E HA 0.385 4.735 4.350 0.001 0.000 0.255 202 E C -2.378 174.171 176.600 -0.085 0.000 0.881 202 E CA -1.306 55.032 56.400 -0.103 0.000 0.752 202 E CB 1.349 31.001 29.700 -0.080 0.000 1.176 202 E HN 0.605 nan 8.360 nan 0.000 0.421 203 P HA 0.440 nan 4.420 nan 0.000 0.290 203 P C -2.703 174.465 177.300 -0.220 0.000 1.275 203 P CA -1.884 61.140 63.100 -0.128 0.000 0.841 203 P CB 0.383 32.033 31.700 -0.084 0.000 1.042 204 P HA 0.057 nan 4.420 nan 0.000 0.265 204 P C -0.172 176.833 177.300 -0.491 0.000 1.187 204 P CA 0.302 63.015 63.100 -0.645 0.000 0.766 204 P CB 0.359 31.207 31.700 -1.420 0.000 0.820 205 L N 3.330 124.380 121.223 -0.288 0.000 2.371 205 L HA 0.296 4.637 4.340 0.001 0.000 0.272 205 L C 1.175 178.063 176.870 0.030 0.000 1.124 205 L CA -0.688 54.092 54.840 -0.101 0.000 0.816 205 L CB 0.353 42.375 42.059 -0.061 0.000 1.129 205 L HN 0.383 nan 8.230 nan 0.000 0.448 206 I N 3.343 123.957 120.570 0.072 0.000 2.692 206 I HA -0.016 4.154 4.170 0.001 0.000 0.284 206 I C 0.687 176.853 176.117 0.081 0.000 1.159 206 I CA -0.080 61.289 61.300 0.115 0.000 1.423 206 I CB 0.825 38.866 38.000 0.069 0.000 1.380 206 I HN 0.685 nan 8.210 nan 0.000 0.580 207 M N 7.362 127.015 119.600 0.088 0.000 2.260 207 M HA 0.100 4.580 4.480 0.001 0.000 0.348 207 M C -0.848 175.472 176.300 0.033 0.000 1.342 207 M CA 0.544 55.881 55.300 0.062 0.000 1.040 207 M CB 0.055 32.695 32.600 0.065 0.000 1.810 207 M HN 0.531 nan 8.290 nan 0.000 0.453 208 R N 4.050 124.564 120.500 0.023 0.000 2.740 208 R HA 0.551 4.891 4.340 0.001 0.000 0.282 208 R C -1.477 174.820 176.300 -0.006 0.000 0.969 208 R CA -0.628 55.477 56.100 0.008 0.000 0.918 208 R CB 1.695 32.007 30.300 0.020 0.000 1.175 208 R HN 0.724 nan 8.270 nan 0.000 0.464 209 D N 1.109 121.486 120.400 -0.040 0.000 2.936 209 D HA 0.270 4.910 4.640 0.001 0.000 0.238 209 D C -0.831 175.363 176.300 -0.176 0.000 1.248 209 D CA -0.316 53.640 54.000 -0.073 0.000 0.903 209 D CB 2.839 43.612 40.800 -0.045 0.000 1.544 209 D HN 0.243 nan 8.370 nan 0.000 0.543 210 T N 0.964 115.355 114.554 -0.271 0.000 2.807 210 T HA 0.442 4.792 4.350 0.001 0.000 0.279 210 T C -0.079 174.241 174.700 -0.634 0.000 0.993 210 T CA -0.558 61.192 62.100 -0.584 0.000 0.970 210 T CB 1.917 70.358 68.868 -0.713 0.000 0.950 210 T HN 0.035 nan 8.240 nan 0.000 0.441 211 V N 4.019 123.516 119.914 -0.695 0.000 2.409 211 V HA 0.459 4.579 4.120 0.001 0.000 0.291 211 V C -1.333 174.443 176.094 -0.529 0.000 1.020 211 V CA -0.933 61.076 62.300 -0.485 0.000 0.848 211 V CB 0.936 32.589 31.823 -0.282 0.000 0.990 211 V HN 0.786 nan 8.190 nan 0.000 0.430 212 Y N 3.283 123.483 120.300 -0.167 0.000 2.335 212 Y HA 0.699 5.249 4.550 0.001 0.000 0.338 212 Y C -0.036 175.815 175.900 -0.083 0.000 0.977 212 Y CA -1.035 56.997 58.100 -0.113 0.000 1.114 212 Y CB 2.104 40.534 38.460 -0.050 0.000 1.182 212 Y HN 0.368 nan 8.280 nan 0.000 0.463 213 V N 5.198 125.174 119.914 0.105 0.000 2.531 213 V HA 0.334 4.454 4.120 0.001 0.000 0.301 213 V C -1.012 175.142 176.094 0.101 0.000 1.034 213 V CA -0.855 61.475 62.300 0.051 0.000 0.865 213 V CB 1.954 33.782 31.823 0.008 0.000 0.995 213 V HN 0.483 nan 8.190 nan 0.000 0.424 214 L N 6.013 127.303 121.223 0.111 0.000 2.262 214 L HA 0.747 5.087 4.340 0.001 0.000 0.288 214 L C 0.298 177.220 176.870 0.086 0.000 1.035 214 L CA 0.370 55.290 54.840 0.132 0.000 0.820 214 L CB 0.875 43.024 42.059 0.149 0.000 1.204 214 L HN 0.856 nan 8.230 nan 0.000 0.424 215 S N 3.944 119.697 115.700 0.088 0.000 2.726 215 S HA 0.958 5.429 4.470 0.001 0.000 0.308 215 S C 0.122 174.765 174.600 0.072 0.000 1.115 215 S CA -0.420 57.766 58.200 -0.023 0.000 0.965 215 S CB 1.163 64.353 63.200 -0.016 0.000 1.145 215 S HN 1.008 nan 8.310 nan 0.000 0.532 216 A N 0.759 123.553 122.820 -0.043 0.000 2.429 216 A HA 0.629 4.949 4.320 0.001 0.000 0.242 216 A C 0.908 178.545 177.584 0.089 0.000 1.088 216 A CA -0.083 52.032 52.037 0.130 0.000 0.784 216 A CB -1.000 18.045 19.000 0.075 0.000 1.038 216 A HN 1.844 nan 8.150 nan 0.000 0.501 217 A N -0.186 122.691 122.820 0.096 0.000 2.587 217 A HA 0.466 4.786 4.320 0.001 0.000 0.235 217 A C 0.600 178.200 177.584 0.025 0.000 1.044 217 A CA 0.901 52.972 52.037 0.056 0.000 0.754 217 A CB -0.638 18.390 19.000 0.047 0.000 0.968 217 A HN 2.488 nan 8.150 nan 0.000 0.509 218 A N 1.962 124.782 122.820 0.000 0.000 2.602 218 A HA 0.611 4.931 4.320 0.001 0.000 0.290 218 A C -0.812 176.730 177.584 -0.070 0.000 1.114 218 A CA -0.342 51.681 52.037 -0.022 0.000 0.683 218 A CB 0.729 19.724 19.000 -0.009 0.000 1.281 218 A HN 0.885 nan 8.150 nan 0.000 0.416 219 D N 0.308 120.665 120.400 -0.072 0.000 2.339 219 D HA 0.338 4.978 4.640 0.001 0.000 0.256 219 D C 1.144 177.329 176.300 -0.192 0.000 1.214 219 D CA 0.116 54.050 54.000 -0.109 0.000 0.877 219 D CB 0.737 41.498 40.800 -0.065 0.000 1.111 219 D HN 0.453 nan 8.370 nan 0.000 0.478 220 Q N 2.900 122.487 119.800 -0.356 0.000 2.084 220 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 220 Q C 1.994 177.787 176.000 -0.346 0.000 0.978 220 Q CA 1.406 56.773 55.803 -0.726 0.000 0.844 220 Q CB -0.082 27.956 28.738 -1.167 0.000 0.898 220 Q HN 0.669 nan 8.270 nan 0.000 0.426 221 A N 1.181 123.904 122.820 -0.163 0.000 1.933 221 A HA -0.116 4.204 4.320 0.001 0.000 0.218 221 A C 2.302 179.888 177.584 0.003 0.000 1.175 221 A CA 1.577 53.593 52.037 -0.034 0.000 0.628 221 A CB -0.721 18.264 19.000 -0.025 0.000 0.814 221 A HN 0.398 nan 8.150 nan 0.000 0.444 222 A N -0.627 122.181 122.820 -0.020 0.000 1.930 222 A HA 0.056 4.377 4.320 0.001 0.000 0.217 222 A C 2.210 179.819 177.584 0.042 0.000 1.175 222 A CA 1.636 53.678 52.037 0.008 0.000 0.627 222 A CB -0.816 18.181 19.000 -0.005 0.000 0.815 222 A HN 0.360 nan 8.150 nan 0.000 0.443 223 V N -0.061 119.888 119.914 0.057 0.000 2.295 223 V HA -0.241 3.879 4.120 0.001 0.000 0.246 223 V C 3.060 179.271 176.094 0.196 0.000 1.049 223 V CA 1.914 64.300 62.300 0.144 0.000 1.024 223 V CB -1.249 30.724 31.823 0.250 0.000 0.648 223 V HN 0.600 nan 8.190 nan 0.000 0.447 224 A N -0.004 122.978 122.820 0.269 0.000 1.933 224 A HA -0.127 4.194 4.320 0.001 0.000 0.218 224 A C 2.406 180.065 177.584 0.124 0.000 1.175 224 A CA 2.144 54.322 52.037 0.236 0.000 0.628 224 A CB -0.738 18.437 19.000 0.292 0.000 0.814 224 A HN 0.575 nan 8.150 nan 0.000 0.444 225 A N -0.974 121.902 122.820 0.094 0.000 1.898 225 A HA -0.065 4.255 4.320 0.001 0.000 0.216 225 A C 2.472 180.090 177.584 0.057 0.000 1.181 225 A CA 2.056 54.131 52.037 0.063 0.000 0.620 225 A CB -0.903 18.124 19.000 0.045 0.000 0.819 225 A HN 0.556 nan 8.150 nan 0.000 0.442 226 S N -0.592 115.144 115.700 0.061 0.000 2.368 226 S HA -0.126 4.344 4.470 0.001 0.000 0.225 226 S C 1.927 176.561 174.600 0.056 0.000 1.030 226 S CA 1.607 59.837 58.200 0.051 0.000 0.999 226 S CB -0.490 62.739 63.200 0.048 0.000 0.844 226 S HN 0.286 nan 8.310 nan 0.000 0.459 227 V N 2.196 122.150 119.914 0.067 0.000 2.287 227 V HA -0.176 3.945 4.120 0.001 0.000 0.248 227 V C 2.879 179.010 176.094 0.063 0.000 1.053 227 V CA 1.891 64.227 62.300 0.061 0.000 1.027 227 V CB -1.374 30.480 31.823 0.052 0.000 0.646 227 V HN 0.623 nan 8.190 nan 0.000 0.447 228 A N -0.692 122.164 122.820 0.060 0.000 1.902 228 A HA -0.254 4.066 4.320 0.001 0.000 0.217 228 A C 2.338 179.957 177.584 0.057 0.000 1.181 228 A CA 1.879 53.949 52.037 0.055 0.000 0.623 228 A CB -0.490 18.539 19.000 0.049 0.000 0.818 228 A HN 0.530 nan 8.150 nan 0.000 0.443 229 E N -0.618 119.612 120.200 0.051 0.000 2.077 229 E HA -0.210 4.140 4.350 0.001 0.000 0.193 229 E C 1.904 178.535 176.600 0.053 0.000 0.989 229 E CA 1.696 58.122 56.400 0.044 0.000 0.800 229 E CB -0.231 29.490 29.700 0.036 0.000 0.746 229 E HN 0.507 nan 8.360 nan 0.000 0.452 230 M N 0.058 119.695 119.600 0.062 0.000 2.175 230 M HA -0.108 4.372 4.480 0.001 0.000 0.264 230 M C 2.103 178.470 176.300 0.112 0.000 1.063 230 M CA 0.921 56.263 55.300 0.071 0.000 1.119 230 M CB -0.229 32.411 32.600 0.066 0.000 1.377 230 M HN -0.048 nan 8.290 nan 0.000 0.415 231 V N 0.212 120.220 119.914 0.158 0.000 2.287 231 V HA -0.331 3.789 4.120 0.001 0.000 0.248 231 V C 2.407 178.608 176.094 0.178 0.000 1.053 231 V CA 2.365 64.821 62.300 0.260 0.000 1.027 231 V CB -0.985 30.942 31.823 0.174 0.000 0.646 231 V HN 0.651 nan 8.190 nan 0.000 0.447 232 Q N -0.217 119.643 119.800 0.101 0.000 2.096 232 Q HA -0.246 4.095 4.340 0.001 0.000 0.204 232 Q C 2.248 178.270 176.000 0.038 0.000 0.982 232 Q CA 2.108 57.948 55.803 0.061 0.000 0.850 232 Q CB -0.298 28.463 28.738 0.038 0.000 0.901 232 Q HN 0.644 nan 8.270 nan 0.000 0.422 233 A N -0.073 122.769 122.820 0.038 0.000 1.883 233 A HA -0.160 4.160 4.320 0.001 0.000 0.217 233 A C 2.197 179.804 177.584 0.038 0.000 1.186 233 A CA 1.731 53.783 52.037 0.026 0.000 0.624 233 A CB -0.807 18.219 19.000 0.043 0.000 0.822 233 A HN 0.320 nan 8.150 nan 0.000 0.444 234 V N -0.144 119.775 119.914 0.009 0.000 2.427 234 V HA -0.289 3.832 4.120 0.001 0.000 0.248 234 V C 2.502 178.584 176.094 -0.019 0.000 1.051 234 V CA 2.074 64.324 62.300 -0.084 0.000 1.048 234 V CB -0.950 30.504 31.823 -0.616 0.000 0.666 234 V HN 0.627 nan 8.190 nan 0.000 0.456 235 Q N -0.228 119.594 119.800 0.038 0.000 2.291 235 Q HA -0.127 4.213 4.340 0.001 0.000 0.206 235 Q C 2.336 178.327 176.000 -0.015 0.000 0.976 235 Q CA 1.332 57.170 55.803 0.058 0.000 0.875 235 Q CB -0.324 28.463 28.738 0.082 0.000 0.927 235 Q HN 0.704 nan 8.270 nan 0.000 0.450 236 A N -0.342 122.420 122.820 -0.098 0.000 2.019 236 A HA -0.169 4.151 4.320 0.001 0.000 0.219 236 A C 1.188 178.566 177.584 -0.342 0.000 1.164 236 A CA 1.135 53.023 52.037 -0.248 0.000 0.644 236 A CB -0.278 18.493 19.000 -0.381 0.000 0.805 236 A HN 0.371 nan 8.150 nan 0.000 0.449 237 Y N -1.611 118.668 120.300 -0.036 0.000 2.396 237 Y HA 0.262 4.812 4.550 0.000 0.000 0.292 237 Y C 0.526 176.409 175.900 -0.027 0.000 1.128 237 Y CA 0.319 58.398 58.100 -0.035 0.000 1.194 237 Y CB 0.467 38.892 38.460 -0.058 0.000 1.124 237 Y HN -0.042 nan 8.280 nan 0.000 0.543 238 V N 2.290 122.277 119.914 0.122 0.000 2.327 238 V HA 0.220 4.340 4.120 0.001 0.000 0.272 238 V C -2.060 174.087 176.094 0.087 0.000 1.019 238 V CA -1.443 60.906 62.300 0.082 0.000 0.814 238 V CB 1.399 33.260 31.823 0.063 0.000 1.040 238 V HN 0.005 nan 8.190 nan 0.000 0.440 239 P HA -0.079 nan 4.420 nan 0.000 0.219 239 P C 1.587 178.928 177.300 0.068 0.000 1.146 239 P CA 1.207 64.338 63.100 0.052 0.000 0.808 239 P CB 0.326 32.039 31.700 0.022 0.000 0.779 240 G N -2.385 106.456 108.800 0.067 0.000 2.920 240 G HA2 -0.145 3.815 3.960 0.001 0.000 0.208 240 G HA3 -0.145 3.815 3.960 0.001 0.000 0.208 240 G C -0.046 174.917 174.900 0.106 0.000 1.159 240 G CA -0.150 44.987 45.100 0.061 0.000 0.784 240 G HN 0.253 nan 8.290 nan 0.000 0.535 241 Y N 2.570 122.875 120.300 0.008 0.000 2.402 241 Y HA 0.446 4.996 4.550 0.001 0.000 0.333 241 Y C 0.710 176.617 175.900 0.011 0.000 1.076 241 Y CA -0.741 57.366 58.100 0.012 0.000 1.299 241 Y CB 0.296 38.769 38.460 0.022 0.000 1.197 241 Y HN 0.346 nan 8.280 nan 0.000 0.517 242 R N 4.622 124.947 120.500 -0.292 0.000 2.712 242 R HA 0.482 4.823 4.340 0.001 0.000 0.272 242 R C -2.076 174.072 176.300 -0.253 0.000 1.032 242 R CA -1.149 54.830 56.100 -0.202 0.000 0.874 242 R CB 0.842 31.104 30.300 -0.063 0.000 1.256 242 R HN 0.610 nan 8.270 nan 0.000 0.468 243 L N 1.714 122.848 121.223 -0.148 0.000 2.426 243 L HA 0.214 4.554 4.340 0.001 0.000 0.271 243 L C 1.149 177.980 176.870 -0.066 0.000 1.169 243 L CA -0.324 54.453 54.840 -0.105 0.000 0.836 243 L CB 0.801 42.829 42.059 -0.052 0.000 1.112 243 L HN 0.809 nan 8.230 nan 0.000 0.465 244 K N 1.346 121.723 120.400 -0.039 0.000 2.284 244 K HA 0.110 4.430 4.320 0.001 0.000 0.198 244 K C 0.250 176.828 176.600 -0.035 0.000 1.048 244 K CA 0.893 57.163 56.287 -0.029 0.000 0.987 244 K CB 0.558 33.053 32.500 -0.009 0.000 0.800 244 K HN 0.480 nan 8.250 nan 0.000 0.486 245 Q N 0.314 120.106 119.800 -0.014 0.000 2.484 245 Q HA 0.285 4.625 4.340 0.001 0.000 0.285 245 Q C -0.855 175.142 176.000 -0.005 0.000 1.097 245 Q CA -0.884 54.892 55.803 -0.045 0.000 0.802 245 Q CB 1.346 29.996 28.738 -0.146 0.000 1.444 245 Q HN 0.092 nan 8.270 nan 0.000 0.429 246 Q N 0.388 120.178 119.800 -0.017 0.000 2.454 246 Q HA 0.204 4.545 4.340 0.001 0.000 0.247 246 Q C -0.127 175.866 176.000 -0.012 0.000 1.028 246 Q CA -0.129 55.672 55.803 -0.003 0.000 0.910 246 Q CB 0.457 29.200 28.738 0.008 0.000 1.276 246 Q HN 0.364 nan 8.270 nan 0.000 0.489 247 V N 3.102 122.981 119.914 -0.057 0.000 2.599 247 V HA -0.091 4.030 4.120 0.001 0.000 0.300 247 V C 0.510 176.384 176.094 -0.367 0.000 1.034 247 V CA 0.302 62.472 62.300 -0.217 0.000 1.115 247 V CB 0.329 31.975 31.823 -0.295 0.000 0.934 247 V HN 0.560 nan 8.190 nan 0.000 0.485 248 Q N 3.609 123.205 119.800 -0.340 0.000 2.235 248 Q HA 0.624 4.965 4.340 0.001 0.000 0.256 248 Q C -1.079 174.647 176.000 -0.458 0.000 0.951 248 Q CA -0.318 55.348 55.803 -0.227 0.000 0.890 248 Q CB 2.183 30.963 28.738 0.070 0.000 1.279 248 Q HN 0.588 nan 8.270 nan 0.000 0.444 249 F N 0.282 120.292 119.950 0.100 0.000 2.576 249 F HA 0.417 4.944 4.527 0.001 0.000 0.313 249 F C -0.147 175.699 175.800 0.076 0.000 1.078 249 F CA -0.756 57.294 58.000 0.083 0.000 0.921 249 F CB 2.189 41.226 39.000 0.062 0.000 1.232 249 F HN 0.261 nan 8.300 nan 0.000 0.459 250 D N 1.891 122.457 120.400 0.278 0.000 2.736 250 D HA 0.294 4.935 4.640 0.001 0.000 0.243 250 D C -1.129 175.260 176.300 0.149 0.000 1.304 250 D CA -0.214 53.889 54.000 0.173 0.000 0.934 250 D CB 2.892 43.766 40.800 0.122 0.000 1.382 250 D HN 0.111 nan 8.370 nan 0.000 0.571 251 V N 3.097 123.078 119.914 0.111 0.000 2.555 251 V HA 0.212 4.332 4.120 0.001 0.000 0.286 251 V C 0.646 176.785 176.094 0.075 0.000 1.044 251 V CA -0.157 62.193 62.300 0.084 0.000 1.026 251 V CB 0.840 32.696 31.823 0.055 0.000 0.981 251 V HN 0.393 nan 8.190 nan 0.000 0.480 252 I N 8.187 128.805 120.570 0.079 0.000 2.306 252 I HA 0.314 4.484 4.170 0.001 0.000 0.288 252 I C -2.074 174.079 176.117 0.060 0.000 1.036 252 I CA -1.890 59.452 61.300 0.070 0.000 1.221 252 I CB 1.457 39.509 38.000 0.087 0.000 1.385 252 I HN 0.452 nan 8.210 nan 0.000 0.472 253 P HA 0.027 nan 4.420 nan 0.000 0.271 253 P C 0.444 177.761 177.300 0.028 0.000 1.218 253 P CA -0.110 63.010 63.100 0.034 0.000 0.780 253 P CB 1.066 32.781 31.700 0.025 0.000 0.901 254 E N 1.200 121.414 120.200 0.024 0.000 2.204 254 E HA -0.136 4.215 4.350 0.001 0.000 0.195 254 E C 1.295 177.897 176.600 0.003 0.000 0.990 254 E CA 1.218 57.626 56.400 0.013 0.000 0.821 254 E CB -0.023 29.684 29.700 0.012 0.000 0.750 254 E HN 0.470 nan 8.360 nan 0.000 0.477 255 S N -0.634 115.069 115.700 0.005 0.000 2.561 255 S HA 0.148 4.618 4.470 0.001 0.000 0.225 255 S C 0.741 175.340 174.600 -0.001 0.000 0.977 255 S CA 0.328 58.528 58.200 -0.000 0.000 0.926 255 S CB 0.762 63.964 63.200 0.003 0.000 0.769 255 S HN 0.263 nan 8.310 nan 0.000 0.533 256 A N 1.934 124.755 122.820 0.002 0.000 3.307 256 A HA 0.568 4.888 4.320 0.001 0.000 0.289 256 A C -3.037 174.551 177.584 0.006 0.000 1.138 256 A CA -1.194 50.844 52.037 0.001 0.000 0.860 256 A CB 0.551 19.555 19.000 0.006 0.000 1.318 256 A HN 0.267 nan 8.150 nan 0.000 0.551 257 P HA 0.437 nan 4.420 nan 0.000 0.274 257 P C -0.321 176.982 177.300 0.005 0.000 1.246 257 P CA -0.171 62.930 63.100 0.003 0.000 0.795 257 P CB 0.764 32.444 31.700 -0.034 0.000 1.006 258 L N 1.263 122.508 121.223 0.036 0.000 2.312 258 L HA 0.369 4.710 4.340 0.001 0.000 0.281 258 L C 0.800 177.684 176.870 0.023 0.000 1.070 258 L CA -0.603 54.256 54.840 0.031 0.000 0.805 258 L CB 0.131 42.220 42.059 0.049 0.000 1.174 258 L HN 0.355 nan 8.230 nan 0.000 0.434 259 N N 3.581 122.275 118.700 -0.011 0.000 2.462 259 N HA 0.352 5.092 4.740 0.001 0.000 0.242 259 N C -0.889 174.607 175.510 -0.024 0.000 1.010 259 N CA -0.252 52.781 53.050 -0.028 0.000 0.939 259 N CB 0.495 38.959 38.487 -0.039 0.000 1.127 259 N HN 0.477 nan 8.380 nan 0.000 0.509 260 I N 5.116 125.689 120.570 0.004 0.000 2.297 260 I HA 0.295 4.465 4.170 0.001 0.000 0.291 260 I C -1.839 174.268 176.117 -0.018 0.000 1.033 260 I CA -2.213 59.059 61.300 -0.046 0.000 1.253 260 I CB 1.249 39.188 38.000 -0.102 0.000 1.396 260 I HN 0.359 nan 8.210 nan 0.000 0.476 261 P HA -0.002 nan 4.420 nan 0.000 0.261 261 P C 0.900 178.202 177.300 0.002 0.000 1.203 261 P CA 0.752 63.843 63.100 -0.014 0.000 0.767 261 P CB 0.679 32.371 31.700 -0.013 0.000 0.785 262 G N 2.604 111.406 108.800 0.003 0.000 2.205 262 G HA2 -0.317 3.643 3.960 0.001 0.000 0.261 262 G HA3 -0.317 3.643 3.960 0.001 0.000 0.261 262 G C 0.394 175.317 174.900 0.038 0.000 0.980 262 G CA 0.333 45.442 45.100 0.016 0.000 0.632 262 G HN 0.536 nan 8.290 nan 0.000 0.533 263 L N -0.172 121.087 121.223 0.059 0.000 2.433 263 L HA 0.702 5.042 4.340 0.001 0.000 0.200 263 L C 1.395 178.346 176.870 0.134 0.000 1.059 263 L CA 2.556 57.477 54.840 0.134 0.000 0.835 263 L CB 0.401 42.569 42.059 0.182 0.000 1.076 263 L HN 1.420 nan 8.230 nan 0.000 0.481 264 G N -0.586 108.236 108.800 0.036 0.000 2.356 264 G HA2 0.153 4.114 3.960 0.001 0.000 0.288 264 G HA3 0.153 4.114 3.960 0.001 0.000 0.288 264 G C -1.499 173.133 174.900 -0.446 0.000 1.302 264 G CA -0.697 44.233 45.100 -0.284 0.000 0.887 264 G HN 0.146 nan 8.290 nan 0.000 0.521 265 R N -0.259 119.808 120.500 -0.723 0.000 2.393 265 R HA 0.727 5.067 4.340 0.001 0.000 0.315 265 R C -1.388 174.440 176.300 -0.786 0.000 0.952 265 R CA -0.577 55.211 56.100 -0.520 0.000 0.842 265 R CB 0.589 30.715 30.300 -0.291 0.000 1.163 265 R HN 0.325 nan 8.270 nan 0.000 0.450 266 F N 1.433 121.304 119.950 -0.131 0.000 2.576 266 F HA 0.489 5.016 4.527 0.000 0.000 0.313 266 F C 0.237 175.987 175.800 -0.084 0.000 1.078 266 F CA -0.654 57.239 58.000 -0.178 0.000 0.921 266 F CB 2.371 41.219 39.000 -0.253 0.000 1.232 266 F HN 0.538 nan 8.300 nan 0.000 0.459 267 S N 0.180 115.960 115.700 0.132 0.000 2.709 267 S HA 1.013 5.483 4.470 0.001 0.000 0.302 267 S C -0.247 174.454 174.600 0.169 0.000 1.127 267 S CA -0.141 58.129 58.200 0.117 0.000 0.905 267 S CB 2.020 65.259 63.200 0.064 0.000 1.151 267 S HN 1.621 nan 8.310 nan 0.000 0.510 268 G N -0.009 108.876 108.800 0.142 0.000 2.113 268 G HA2 0.248 4.209 3.960 0.001 0.000 0.082 268 G HA3 0.248 4.209 3.960 0.001 0.000 0.082 268 G C -1.765 173.209 174.900 0.124 0.000 1.155 268 G CA -0.103 45.088 45.100 0.151 0.000 1.241 268 G HN 1.524 nan 8.290 nan 0.000 0.453 269 L N 0.884 122.189 121.223 0.138 0.000 2.431 269 L HA 0.826 5.166 4.340 0.001 0.000 0.266 269 L C -0.386 176.585 176.870 0.168 0.000 0.978 269 L CA -0.679 54.245 54.840 0.141 0.000 0.822 269 L CB 2.039 44.169 42.059 0.119 0.000 1.310 269 L HN 0.727 nan 8.230 nan 0.000 0.409 270 K N 3.174 123.683 120.400 0.183 0.000 2.265 270 K HA 0.609 4.929 4.320 0.001 0.000 0.267 270 K C -1.237 175.490 176.600 0.212 0.000 0.994 270 K CA -0.288 56.102 56.287 0.171 0.000 0.860 270 K CB 1.087 33.664 32.500 0.129 0.000 1.099 270 K HN 0.746 nan 8.250 nan 0.000 0.448 271 T N 2.289 116.944 114.554 0.169 0.000 2.779 271 T HA 0.279 4.629 4.350 0.001 0.000 0.280 271 T C -0.930 173.764 174.700 -0.010 0.000 0.987 271 T CA -0.541 61.596 62.100 0.063 0.000 0.966 271 T CB 1.414 70.345 68.868 0.106 0.000 0.933 271 T HN 0.441 nan 8.240 nan 0.000 0.442 272 S N 2.436 118.076 115.700 -0.100 0.000 2.530 272 S HA 0.549 5.019 4.470 0.001 0.000 0.322 272 S C -0.300 174.122 174.600 -0.298 0.000 1.085 272 S CA -0.713 57.401 58.200 -0.143 0.000 1.096 272 S CB 1.083 64.332 63.200 0.083 0.000 0.988 272 S HN 0.499 nan 8.310 nan 0.000 0.466 273 V N 4.298 123.942 119.914 -0.451 0.000 2.384 273 V HA 0.492 4.613 4.120 0.001 0.000 0.287 273 V C -1.123 174.669 176.094 -0.504 0.000 1.020 273 V CA -0.611 61.488 62.300 -0.335 0.000 0.850 273 V CB 0.724 32.414 31.823 -0.221 0.000 0.987 273 V HN 0.792 nan 8.190 nan 0.000 0.436 274 F N 5.555 125.401 119.950 -0.172 0.000 2.332 274 F HA 0.613 5.140 4.527 0.000 0.000 0.368 274 F C 0.064 175.767 175.800 -0.163 0.000 1.110 274 F CA -0.360 57.545 58.000 -0.159 0.000 1.087 274 F CB 1.001 39.928 39.000 -0.121 0.000 1.235 274 F HN 0.220 nan 8.300 nan 0.000 0.470 275 L N 3.262 124.438 121.223 -0.079 0.000 2.332 275 L HA 0.645 4.985 4.340 0.001 0.000 0.269 275 L C -0.406 176.398 176.870 -0.110 0.000 1.016 275 L CA -0.835 53.904 54.840 -0.168 0.000 0.809 275 L CB 2.030 43.918 42.059 -0.285 0.000 1.280 275 L HN 0.576 nan 8.230 nan 0.000 0.447 276 E N 0.231 120.344 120.200 -0.145 0.000 2.340 276 E HA 0.643 4.993 4.350 0.001 0.000 0.273 276 E C -1.704 174.846 176.600 -0.083 0.000 0.891 276 E CA -0.900 55.456 56.400 -0.073 0.000 0.757 276 E CB 2.527 32.206 29.700 -0.035 0.000 1.231 276 E HN 0.183 nan 8.360 nan 0.000 0.439 277 V N 1.846 121.754 119.914 -0.010 0.000 2.419 277 V HA 0.249 4.369 4.120 0.001 0.000 0.287 277 V C -0.420 175.700 176.094 0.043 0.000 1.017 277 V CA -0.709 61.616 62.300 0.043 0.000 0.844 277 V CB 1.105 32.998 31.823 0.117 0.000 1.011 277 V HN 0.806 nan 8.190 nan 0.000 0.429 278 E N 3.308 123.528 120.200 0.033 0.000 2.259 278 E HA 0.599 4.949 4.350 0.001 0.000 0.281 278 E C 0.421 177.017 176.600 -0.006 0.000 1.027 278 E CA -0.246 56.161 56.400 0.013 0.000 0.838 278 E CB 1.582 31.286 29.700 0.006 0.000 1.066 278 E HN 0.773 nan 8.360 nan 0.000 0.401 279 G N 1.925 110.696 108.800 -0.048 0.000 2.535 279 G HA2 0.412 4.373 3.960 0.001 0.000 0.303 279 G HA3 0.412 4.373 3.960 0.001 0.000 0.303 279 G C 0.381 175.193 174.900 -0.146 0.000 1.237 279 G CA 0.011 45.056 45.100 -0.090 0.000 0.986 279 G HN 0.626 nan 8.290 nan 0.000 0.494 280 A N -0.902 121.766 122.820 -0.253 0.000 2.238 280 A HA 0.505 4.825 4.320 0.001 0.000 0.208 280 A C 1.795 179.148 177.584 -0.385 0.000 1.177 280 A CA 1.427 53.232 52.037 -0.386 0.000 0.804 280 A CB -0.666 17.898 19.000 -0.726 0.000 0.823 280 A HN 2.477 nan 8.150 nan 0.000 0.482 281 A N -1.147 121.507 122.820 -0.277 0.000 2.846 281 A HA -0.267 4.054 4.320 0.001 0.000 0.287 281 A C 0.669 178.206 177.584 -0.079 0.000 1.469 281 A CA 1.404 53.338 52.037 -0.172 0.000 0.757 281 A CB -2.939 15.989 19.000 -0.119 0.000 1.033 281 A HN 0.837 nan 8.150 nan 0.000 0.516 282 H N -3.370 115.699 119.070 -0.003 0.000 2.462 282 H HA 0.096 4.652 4.556 0.001 0.000 0.292 282 H C 1.624 177.018 175.328 0.111 0.000 1.049 282 H CA 2.048 58.116 56.048 0.034 0.000 1.334 282 H CB 0.084 29.860 29.762 0.023 0.000 1.404 282 H HN 0.838 nan 8.280 nan 0.000 0.544 283 Y N -0.660 119.666 120.300 0.044 0.000 3.116 283 Y HA 0.221 4.772 4.550 0.000 0.000 0.220 283 Y C -0.212 175.667 175.900 -0.036 0.000 0.965 283 Y CA -0.320 57.783 58.100 0.006 0.000 1.476 283 Y CB 0.064 38.528 38.460 0.006 0.000 1.493 283 Y HN -0.141 nan 8.280 nan 0.000 0.423 284 L N 2.168 123.252 121.223 -0.233 0.000 2.431 284 L HA 0.453 4.793 4.340 0.001 0.000 0.260 284 L C -2.054 174.621 176.870 -0.325 0.000 1.098 284 L CA -2.048 52.580 54.840 -0.354 0.000 0.800 284 L CB 0.072 41.928 42.059 -0.338 0.000 1.210 284 L HN 0.042 nan 8.230 nan 0.000 0.465 285 P HA 0.066 nan 4.420 nan 0.000 0.274 285 P C -0.177 176.884 177.300 -0.398 0.000 1.264 285 P CA -0.077 62.846 63.100 -0.294 0.000 0.795 285 P CB 0.370 32.023 31.700 -0.080 0.000 1.064 286 A N -0.049 122.656 122.820 -0.192 0.000 2.070 286 A HA -0.212 4.109 4.320 0.001 0.000 0.220 286 A C 1.972 179.492 177.584 -0.107 0.000 1.159 286 A CA 1.709 53.664 52.037 -0.136 0.000 0.656 286 A CB -1.873 17.096 19.000 -0.051 0.000 0.800 286 A HN 0.747 nan 8.150 nan 0.000 0.453 287 Y N -1.712 118.573 120.300 -0.024 0.000 2.274 287 Y HA 0.195 4.745 4.550 0.000 0.000 0.290 287 Y C 1.561 177.455 175.900 -0.010 0.000 1.145 287 Y CA 0.254 58.343 58.100 -0.018 0.000 1.203 287 Y CB -0.747 37.701 38.460 -0.020 0.000 0.984 287 Y HN 0.192 nan 8.280 nan 0.000 0.533 288 A N 1.658 124.213 122.820 -0.441 0.000 3.074 288 A HA 0.409 4.730 4.320 0.001 0.000 0.251 288 A C 1.864 179.392 177.584 -0.094 0.000 1.695 288 A CA 0.316 52.216 52.037 -0.229 0.000 1.343 288 A CB -1.384 17.371 19.000 -0.407 0.000 1.078 288 A HN 0.646 nan 8.150 nan 0.000 0.644 289 G N 0.820 109.608 108.800 -0.019 0.000 2.598 289 G HA2 -0.223 3.737 3.960 0.001 0.000 0.215 289 G HA3 -0.223 3.737 3.960 0.001 0.000 0.215 289 G C 1.117 176.041 174.900 0.040 0.000 1.131 289 G CA 0.783 45.890 45.100 0.011 0.000 0.785 289 G HN 0.872 nan 8.290 nan 0.000 0.539 290 N N 0.407 119.135 118.700 0.047 0.000 2.289 290 N HA -0.037 4.704 4.740 0.001 0.000 0.184 290 N C 1.960 177.500 175.510 0.050 0.000 1.016 290 N CA 0.670 53.758 53.050 0.062 0.000 0.872 290 N CB -0.265 38.264 38.487 0.070 0.000 0.973 290 N HN 0.333 nan 8.380 nan 0.000 0.433 291 L N 0.351 121.592 121.223 0.030 0.000 2.023 291 L HA -0.066 4.274 4.340 0.001 0.000 0.205 291 L C 1.539 178.422 176.870 0.022 0.000 1.073 291 L CA 1.397 56.255 54.840 0.030 0.000 0.745 291 L CB -0.546 41.532 42.059 0.031 0.000 0.900 291 L HN 0.100 nan 8.230 nan 0.000 0.435 292 D N 0.348 120.757 120.400 0.014 0.000 2.117 292 D HA -0.209 4.431 4.640 0.001 0.000 0.197 292 D C 1.982 178.291 176.300 0.015 0.000 0.987 292 D CA 1.019 55.028 54.000 0.015 0.000 0.829 292 D CB -0.121 40.680 40.800 0.002 0.000 0.961 292 D HN 0.142 nan 8.370 nan 0.000 0.460 293 I N 0.056 120.641 120.570 0.026 0.000 2.361 293 I HA -0.202 3.968 4.170 0.001 0.000 0.251 293 I C 1.874 177.980 176.117 -0.018 0.000 1.133 293 I CA 1.063 62.369 61.300 0.010 0.000 1.413 293 I CB -0.078 37.953 38.000 0.052 0.000 1.073 293 I HN -0.011 nan 8.210 nan 0.000 0.424 294 M N -0.208 119.391 119.600 -0.001 0.000 2.171 294 M HA -0.095 4.385 4.480 0.001 0.000 0.260 294 M C 2.409 178.695 176.300 -0.023 0.000 1.087 294 M CA 2.511 57.805 55.300 -0.010 0.000 1.154 294 M CB -1.222 31.387 32.600 0.015 0.000 1.331 294 M HN 0.363 nan 8.290 nan 0.000 0.431 295 T N -2.032 112.508 114.554 -0.023 0.000 2.788 295 T HA -0.081 4.269 4.350 0.001 0.000 0.268 295 T C 1.960 176.627 174.700 -0.056 0.000 1.044 295 T CA 1.947 64.014 62.100 -0.055 0.000 1.139 295 T CB -1.056 67.779 68.868 -0.057 0.000 0.867 295 T HN 0.406 nan 8.240 nan 0.000 0.454 296 S N 1.704 117.388 115.700 -0.027 0.000 2.383 296 S HA 0.167 4.637 4.470 0.001 0.000 0.227 296 S C 2.608 177.159 174.600 -0.082 0.000 1.026 296 S CA 0.855 59.048 58.200 -0.012 0.000 0.981 296 S CB -0.757 62.467 63.200 0.040 0.000 0.818 296 S HN 0.785 nan 8.310 nan 0.000 0.472 297 A N 1.725 124.469 122.820 -0.126 0.000 1.873 297 A HA 0.143 4.463 4.320 0.001 0.000 0.215 297 A C 2.378 179.910 177.584 -0.087 0.000 1.186 297 A CA 1.633 53.555 52.037 -0.192 0.000 0.616 297 A CB -1.169 17.735 19.000 -0.159 0.000 0.823 297 A HN 0.501 nan 8.150 nan 0.000 0.442 298 A N -0.455 122.358 122.820 -0.011 0.000 1.883 298 A HA -0.096 4.224 4.320 0.001 0.000 0.217 298 A C 2.159 179.853 177.584 0.182 0.000 1.186 298 A CA 1.880 53.982 52.037 0.108 0.000 0.624 298 A CB -0.685 18.394 19.000 0.132 0.000 0.822 298 A HN 0.712 nan 8.150 nan 0.000 0.444 299 L N -0.367 120.883 121.223 0.044 0.000 2.056 299 L HA -0.008 4.333 4.340 0.001 0.000 0.207 299 L C 2.656 179.570 176.870 0.074 0.000 1.078 299 L CA 2.139 57.009 54.840 0.049 0.000 0.749 299 L CB -0.788 41.234 42.059 -0.062 0.000 0.901 299 L HN 0.340 nan 8.230 nan 0.000 0.433 300 A N -1.668 121.167 122.820 0.025 0.000 1.972 300 A HA -0.178 4.142 4.320 0.001 0.000 0.219 300 A C 2.224 179.830 177.584 0.037 0.000 1.169 300 A CA 2.170 54.232 52.037 0.041 0.000 0.635 300 A CB -1.092 17.832 19.000 -0.126 0.000 0.810 300 A HN 0.518 nan 8.150 nan 0.000 0.446 301 T N 0.244 114.811 114.554 0.022 0.000 2.701 301 T HA 0.016 4.366 4.350 0.001 0.000 0.263 301 T C 2.297 177.034 174.700 0.061 0.000 1.040 301 T CA 1.625 63.751 62.100 0.044 0.000 1.147 301 T CB -0.515 68.385 68.868 0.054 0.000 0.865 301 T HN 0.582 nan 8.240 nan 0.000 0.426 302 A N 1.691 124.550 122.820 0.065 0.000 1.902 302 A HA -0.132 4.188 4.320 0.001 0.000 0.217 302 A C 2.303 179.782 177.584 -0.176 0.000 1.181 302 A CA 1.305 53.284 52.037 -0.096 0.000 0.623 302 A CB -0.477 18.378 19.000 -0.242 0.000 0.818 302 A HN 0.366 nan 8.150 nan 0.000 0.443 303 E N -0.477 119.704 120.200 -0.033 0.000 2.085 303 E HA -0.240 4.111 4.350 0.001 0.000 0.194 303 E C 2.226 178.866 176.600 0.067 0.000 0.994 303 E CA 1.566 58.011 56.400 0.075 0.000 0.801 303 E CB -0.238 29.562 29.700 0.167 0.000 0.743 303 E HN 0.498 nan 8.360 nan 0.000 0.453 304 R N 0.656 121.187 120.500 0.051 0.000 2.075 304 R HA -0.007 4.333 4.340 0.001 0.000 0.232 304 R C 2.328 178.619 176.300 -0.016 0.000 1.126 304 R CA 1.304 57.413 56.100 0.015 0.000 0.963 304 R CB -0.435 29.892 30.300 0.046 0.000 0.858 304 R HN 0.133 nan 8.270 nan 0.000 0.435 305 M N -0.646 118.978 119.600 0.039 0.000 2.086 305 M HA -0.112 4.369 4.480 0.001 0.000 0.261 305 M C 2.204 178.568 176.300 0.108 0.000 1.067 305 M CA 2.054 57.417 55.300 0.105 0.000 1.116 305 M CB -0.306 32.452 32.600 0.263 0.000 1.348 305 M HN 0.312 nan 8.290 nan 0.000 0.407 306 A N -0.484 122.378 122.820 0.070 0.000 1.930 306 A HA -0.228 4.093 4.320 0.001 0.000 0.217 306 A C 1.979 179.448 177.584 -0.191 0.000 1.175 306 A CA 1.722 53.786 52.037 0.045 0.000 0.627 306 A CB -0.811 18.166 19.000 -0.037 0.000 0.815 306 A HN 0.598 nan 8.150 nan 0.000 0.443 307 Q N 0.510 120.033 119.800 -0.463 0.000 2.096 307 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 307 Q C 2.235 178.036 176.000 -0.332 0.000 0.982 307 Q CA 2.573 57.911 55.803 -0.776 0.000 0.850 307 Q CB -0.215 28.076 28.738 -0.745 0.000 0.901 307 Q HN 0.773 nan 8.270 nan 0.000 0.422 308 S N -0.484 115.112 115.700 -0.174 0.000 2.395 308 S HA -0.121 4.349 4.470 0.001 0.000 0.225 308 S C 1.983 176.547 174.600 -0.060 0.000 1.027 308 S CA 1.019 59.164 58.200 -0.092 0.000 0.965 308 S CB -0.334 62.836 63.200 -0.050 0.000 0.812 308 S HN 0.389 nan 8.310 nan 0.000 0.482 309 M N 0.974 120.555 119.600 -0.032 0.000 2.106 309 M HA 0.131 4.612 4.480 0.001 0.000 0.259 309 M C 0.348 176.634 176.300 -0.024 0.000 1.068 309 M CA 1.089 56.382 55.300 -0.011 0.000 1.100 309 M CB -0.623 31.995 32.600 0.030 0.000 1.351 309 M HN 0.384 nan 8.290 nan 0.000 0.404 310 L N 0.000 121.195 121.223 -0.047 0.000 2.949 310 L HA 0.000 4.340 4.340 0.001 0.000 0.249 310 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 310 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502