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 3lib_1_D DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVADLR E 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.628 176.600 0.047 0.000 1.382 39 E CA 0.000 56.413 56.400 0.022 0.000 0.976 39 E CB 0.000 29.712 29.700 0.019 0.000 0.812 40 K N -0.431 120.012 120.400 0.071 0.000 3.615 40 K HA -0.253 4.063 4.320 -0.007 0.000 0.269 40 K C 1.518 178.156 176.600 0.063 0.000 1.107 40 K CA 1.429 57.750 56.287 0.057 0.000 1.059 40 K CB -1.762 30.735 32.500 -0.006 0.000 1.317 40 K HN 0.394 nan 8.250 nan 0.000 0.494 41 L N -0.529 120.741 121.223 0.079 0.000 1.924 41 L HA -0.120 4.216 4.340 -0.007 0.000 0.222 41 L C 2.078 179.074 176.870 0.210 0.000 1.081 41 L CA 2.672 57.579 54.840 0.111 0.000 0.780 41 L CB -1.843 40.265 42.059 0.082 0.000 0.891 41 L HN 0.375 nan 8.230 nan 0.000 0.434 42 A N -0.334 122.591 122.820 0.175 0.000 3.436 42 A HA -0.369 3.946 4.320 -0.007 0.000 0.273 42 A C 1.856 179.588 177.584 0.247 0.000 2.980 42 A CA 2.760 54.917 52.037 0.200 0.000 1.013 42 A CB -2.071 17.061 19.000 0.219 0.000 1.053 42 A HN 0.796 nan 8.150 nan 0.000 0.576 43 Y N -0.882 119.489 120.300 0.117 0.000 2.145 43 Y HA -0.190 4.356 4.550 -0.008 0.000 0.286 43 Y C 2.669 178.648 175.900 0.131 0.000 1.145 43 Y CA 1.782 59.991 58.100 0.181 0.000 1.148 43 Y CB -0.679 37.896 38.460 0.192 0.000 0.981 43 Y HN 0.602 nan 8.280 nan 0.000 0.507 44 Q N 0.056 120.024 119.800 0.279 0.000 2.142 44 Q HA -0.390 3.945 4.340 -0.007 0.000 0.213 44 Q C 2.398 178.432 176.000 0.056 0.000 1.004 44 Q CA 2.498 58.394 55.803 0.155 0.000 0.883 44 Q CB -0.281 28.526 28.738 0.115 0.000 0.939 44 Q HN 0.649 nan 8.270 nan 0.000 0.413 45 Q N -0.752 119.062 119.800 0.024 0.000 2.124 45 Q HA -0.142 4.194 4.340 -0.007 0.000 0.202 45 Q C 1.849 177.748 176.000 -0.168 0.000 0.977 45 Q CA 1.753 57.523 55.803 -0.054 0.000 0.850 45 Q CB -0.064 28.648 28.738 -0.043 0.000 0.901 45 Q HN 0.189 nan 8.270 nan 0.000 0.429 46 S N -0.233 115.284 115.700 -0.306 0.000 2.436 46 S HA -0.030 4.435 4.470 -0.007 0.000 0.228 46 S C 1.838 176.011 174.600 -0.712 0.000 1.014 46 S CA 0.740 58.531 58.200 -0.682 0.000 0.950 46 S CB 0.134 62.561 63.200 -1.289 0.000 0.784 46 S HN 0.257 nan 8.310 nan 0.000 0.504 47 V N 1.349 121.055 119.914 -0.347 0.000 2.323 47 V HA -0.115 4.000 4.120 -0.007 0.000 0.244 47 V C 2.490 178.574 176.094 -0.017 0.000 1.041 47 V CA 1.829 64.130 62.300 0.001 0.000 1.025 47 V CB -0.458 31.497 31.823 0.220 0.000 0.656 47 V HN 0.367 nan 8.190 nan 0.000 0.451 48 E N -0.136 120.041 120.200 -0.038 0.000 2.077 48 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 48 E C 2.186 178.756 176.600 -0.050 0.000 0.989 48 E CA 1.688 58.068 56.400 -0.033 0.000 0.800 48 E CB -0.295 29.383 29.700 -0.036 0.000 0.746 48 E HN 0.497 nan 8.360 nan 0.000 0.452 49 M N -0.307 119.250 119.600 -0.071 0.000 2.082 49 M HA -0.247 4.229 4.480 -0.007 0.000 0.258 49 M C 2.329 178.696 176.300 0.112 0.000 1.069 49 M CA 1.839 57.127 55.300 -0.021 0.000 1.102 49 M CB -0.418 32.175 32.600 -0.012 0.000 1.336 49 M HN 0.251 nan 8.290 nan 0.000 0.404 50 A N -0.744 122.148 122.820 0.119 0.000 1.877 50 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 50 A C 2.246 179.927 177.584 0.163 0.000 1.186 50 A CA 2.205 54.404 52.037 0.270 0.000 0.620 50 A CB -0.991 18.157 19.000 0.246 0.000 0.822 50 A HN 0.452 nan 8.150 nan 0.000 0.443 51 S N -0.395 115.352 115.700 0.077 0.000 2.378 51 S HA -0.286 4.180 4.470 -0.007 0.000 0.221 51 S C 2.002 176.583 174.600 -0.032 0.000 1.037 51 S CA 1.885 60.103 58.200 0.031 0.000 1.069 51 S CB -0.680 62.526 63.200 0.010 0.000 1.006 51 S HN 0.761 nan 8.310 nan 0.000 0.423 52 N N -1.302 117.346 118.700 -0.087 0.000 2.089 52 N HA -0.236 4.499 4.740 -0.007 0.000 0.198 52 N C 1.674 177.022 175.510 -0.270 0.000 1.017 52 N CA 2.130 55.065 53.050 -0.191 0.000 0.880 52 N CB -0.250 38.073 38.487 -0.273 0.000 1.042 52 N HN 0.537 nan 8.380 nan 0.000 0.446 53 Y N 0.589 120.733 120.300 -0.259 0.000 2.145 53 Y HA -0.178 4.369 4.550 -0.005 0.000 0.286 53 Y C 2.499 178.093 175.900 -0.511 0.000 1.145 53 Y CA 1.092 58.884 58.100 -0.512 0.000 1.148 53 Y CB -0.436 37.360 38.460 -1.108 0.000 0.981 53 Y HN 0.178 nan 8.280 nan 0.000 0.507 54 A N 0.917 123.556 122.820 -0.301 0.000 1.870 54 A HA -0.320 3.995 4.320 -0.007 0.000 0.219 54 A C 2.041 179.644 177.584 0.033 0.000 1.224 54 A CA 2.373 54.382 52.037 -0.047 0.000 0.650 54 A CB -1.041 17.996 19.000 0.062 0.000 0.836 54 A HN 0.494 nan 8.150 nan 0.000 0.454 55 N N -0.339 118.355 118.700 -0.009 0.000 2.192 55 N HA -0.182 4.553 4.740 -0.007 0.000 0.188 55 N C 1.901 177.402 175.510 -0.014 0.000 1.013 55 N CA 1.697 54.743 53.050 -0.007 0.000 0.863 55 N CB -0.428 38.038 38.487 -0.036 0.000 0.990 55 N HN 0.735 nan 8.380 nan 0.000 0.430 56 Q N -0.709 119.066 119.800 -0.041 0.000 2.049 56 Q HA 0.029 4.364 4.340 -0.007 0.000 0.198 56 Q C 1.484 177.428 176.000 -0.094 0.000 0.971 56 Q CA 0.946 56.689 55.803 -0.100 0.000 0.833 56 Q CB -0.158 28.474 28.738 -0.177 0.000 0.896 56 Q HN 0.320 nan 8.270 nan 0.000 0.434 57 F N 0.775 120.703 119.950 -0.037 0.000 2.546 57 F HA -0.136 4.388 4.527 -0.006 0.000 0.298 57 F C 1.712 177.544 175.800 0.053 0.000 1.120 57 F CA 0.975 58.996 58.000 0.035 0.000 1.456 57 F CB -0.093 38.954 39.000 0.078 0.000 1.088 57 F HN 0.115 nan 8.300 nan 0.000 0.572 58 D N -0.116 120.382 120.400 0.164 0.000 2.234 58 D HA -0.037 4.598 4.640 -0.007 0.000 0.205 58 D C 2.199 178.538 176.300 0.065 0.000 0.962 58 D CA 0.961 55.027 54.000 0.109 0.000 0.855 58 D CB 0.010 40.855 40.800 0.074 0.000 0.951 58 D HN 0.121 nan 8.370 nan 0.000 0.500 59 A N 0.170 123.005 122.820 0.026 0.000 2.014 59 A HA -0.091 4.224 4.320 -0.007 0.000 0.218 59 A C 1.727 179.312 177.584 0.003 0.000 1.163 59 A CA 1.320 53.357 52.037 -0.001 0.000 0.652 59 A CB -0.210 18.770 19.000 -0.032 0.000 0.808 59 A HN 0.119 nan 8.150 nan 0.000 0.449 60 D N -0.601 119.807 120.400 0.014 0.000 2.213 60 D HA -0.005 4.631 4.640 -0.007 0.000 0.205 60 D C 1.947 178.264 176.300 0.029 0.000 0.961 60 D CA 0.999 55.009 54.000 0.018 0.000 0.853 60 D CB -0.225 40.599 40.800 0.040 0.000 0.967 60 D HN 0.474 nan 8.370 nan 0.000 0.496 61 M N -0.005 119.658 119.600 0.106 0.000 2.236 61 M HA -0.028 4.448 4.480 -0.007 0.000 0.266 61 M C 2.134 178.530 176.300 0.160 0.000 1.070 61 M CA 0.858 56.289 55.300 0.218 0.000 1.137 61 M CB 0.072 32.838 32.600 0.276 0.000 1.378 61 M HN -0.189 nan 8.290 nan 0.000 0.426 62 K N 0.905 121.356 120.400 0.084 0.000 2.026 62 K HA -0.113 4.202 4.320 -0.007 0.000 0.208 62 K C 1.978 178.579 176.600 0.002 0.000 1.048 62 K CA 1.645 57.962 56.287 0.050 0.000 0.929 62 K CB -0.131 32.386 32.500 0.028 0.000 0.713 62 K HN 0.276 nan 8.250 nan 0.000 0.439 63 A N 1.216 124.018 122.820 -0.030 0.000 1.933 63 A HA -0.191 4.124 4.320 -0.007 0.000 0.218 63 A C 1.755 179.263 177.584 -0.126 0.000 1.175 63 A CA 1.766 53.766 52.037 -0.062 0.000 0.628 63 A CB -0.656 18.311 19.000 -0.054 0.000 0.814 63 A HN 0.342 nan 8.150 nan 0.000 0.444 64 N N 0.015 118.572 118.700 -0.237 0.000 2.025 64 N HA -0.165 4.571 4.740 -0.007 0.000 0.194 64 N C 1.587 176.911 175.510 -0.309 0.000 1.044 64 N CA 1.531 54.303 53.050 -0.463 0.000 0.851 64 N CB -0.807 36.976 38.487 -1.173 0.000 1.036 64 N HN 0.362 nan 8.380 nan 0.000 0.422 65 L N 1.283 122.445 121.223 -0.102 0.000 2.034 65 L HA -0.228 4.108 4.340 -0.007 0.000 0.217 65 L C 2.103 178.983 176.870 0.016 0.000 1.077 65 L CA 2.025 56.934 54.840 0.114 0.000 0.769 65 L CB -1.094 41.078 42.059 0.188 0.000 0.890 65 L HN 0.230 nan 8.230 nan 0.000 0.435 66 A N -0.699 122.112 122.820 -0.015 0.000 1.948 66 A HA -0.255 4.060 4.320 -0.007 0.000 0.220 66 A C 2.264 179.821 177.584 -0.046 0.000 1.177 66 A CA 2.369 54.389 52.037 -0.027 0.000 0.636 66 A CB -0.960 18.022 19.000 -0.031 0.000 0.815 66 A HN 0.567 nan 8.150 nan 0.000 0.449 67 I N -0.620 119.907 120.570 -0.071 0.000 2.252 67 I HA -0.231 3.935 4.170 -0.007 0.000 0.245 67 I C 2.948 179.021 176.117 -0.073 0.000 1.102 67 I CA 0.977 62.230 61.300 -0.078 0.000 1.385 67 I CB -0.303 37.638 38.000 -0.099 0.000 1.064 67 I HN 0.353 nan 8.210 nan 0.000 0.414 68 A N 0.862 123.643 122.820 -0.064 0.000 1.855 68 A HA -0.186 4.129 4.320 -0.007 0.000 0.215 68 A C 2.382 179.930 177.584 -0.061 0.000 1.191 68 A CA 1.377 53.371 52.037 -0.072 0.000 0.613 68 A CB -0.584 18.398 19.000 -0.030 0.000 0.829 68 A HN 0.248 nan 8.150 nan 0.000 0.442 69 R N -0.880 119.601 120.500 -0.031 0.000 2.122 69 R HA -0.152 4.183 4.340 -0.007 0.000 0.236 69 R C 2.349 178.627 176.300 -0.036 0.000 1.129 69 R CA 2.186 58.270 56.100 -0.027 0.000 0.925 69 R CB -1.229 29.065 30.300 -0.010 0.000 0.850 69 R HN 0.527 nan 8.270 nan 0.000 0.431 70 T N 1.403 115.935 114.554 -0.036 0.000 2.685 70 T HA -0.204 4.141 4.350 -0.007 0.000 0.268 70 T C 1.898 176.571 174.700 -0.045 0.000 1.034 70 T CA 1.666 63.744 62.100 -0.036 0.000 1.149 70 T CB -0.280 68.565 68.868 -0.039 0.000 0.860 70 T HN 0.185 nan 8.240 nan 0.000 0.449 71 I N 1.442 121.974 120.570 -0.064 0.000 2.127 71 I HA -0.243 3.923 4.170 -0.007 0.000 0.241 71 I C 2.859 178.939 176.117 -0.061 0.000 1.075 71 I CA 1.716 62.972 61.300 -0.073 0.000 1.334 71 I CB -0.475 37.461 38.000 -0.106 0.000 1.040 71 I HN 0.363 nan 8.210 nan 0.000 0.405 72 S N -0.387 115.267 115.700 -0.076 0.000 2.359 72 S HA -0.215 4.250 4.470 -0.007 0.000 0.224 72 S C 1.963 176.548 174.600 -0.026 0.000 1.035 72 S CA 1.933 60.090 58.200 -0.071 0.000 1.018 72 S CB -1.178 61.959 63.200 -0.106 0.000 0.876 72 S HN 0.371 nan 8.310 nan 0.000 0.448 73 T N 1.734 116.276 114.554 -0.019 0.000 2.897 73 T HA -0.061 4.285 4.350 -0.007 0.000 0.271 73 T C 1.753 176.469 174.700 0.026 0.000 1.084 73 T CA 1.758 63.860 62.100 0.004 0.000 1.123 73 T CB -0.754 68.115 68.868 0.001 0.000 0.865 73 T HN 0.612 nan 8.240 nan 0.000 0.496 74 T N 1.993 116.558 114.554 0.018 0.000 2.735 74 T HA 0.044 4.389 4.350 -0.007 0.000 0.256 74 T C 2.115 176.876 174.700 0.102 0.000 1.042 74 T CA 0.696 62.816 62.100 0.034 0.000 1.147 74 T CB -0.197 68.661 68.868 -0.016 0.000 0.865 74 T HN 0.186 nan 8.240 nan 0.000 0.421 75 M N 1.535 121.205 119.600 0.117 0.000 2.108 75 M HA -0.138 4.337 4.480 -0.007 0.000 0.257 75 M C 2.086 178.549 176.300 0.271 0.000 1.071 75 M CA 1.564 57.028 55.300 0.274 0.000 1.093 75 M CB -1.265 31.515 32.600 0.301 0.000 1.345 75 M HN 0.388 nan 8.290 nan 0.000 0.403 76 E N -0.359 119.931 120.200 0.150 0.000 2.219 76 E HA -0.127 4.219 4.350 -0.007 0.000 0.198 76 E C 1.239 177.919 176.600 0.134 0.000 0.998 76 E CA 1.217 57.690 56.400 0.122 0.000 0.818 76 E CB -0.023 29.712 29.700 0.060 0.000 0.741 76 E HN 0.401 nan 8.360 nan 0.000 0.477 77 S N -0.441 115.351 115.700 0.153 0.000 2.568 77 S HA 0.052 4.518 4.470 -0.007 0.000 0.232 77 S C -0.567 174.159 174.600 0.210 0.000 0.975 77 S CA -0.403 57.881 58.200 0.141 0.000 0.949 77 S CB 0.224 63.486 63.200 0.104 0.000 0.829 77 S HN 0.214 nan 8.310 nan 0.000 0.479 78 Y N 3.295 123.652 120.300 0.096 0.000 2.717 78 Y HA 0.366 4.912 4.550 -0.007 0.000 0.329 78 Y C 0.819 176.759 175.900 0.065 0.000 1.017 78 Y CA -1.324 56.837 58.100 0.101 0.000 1.275 78 Y CB 0.165 38.729 38.460 0.173 0.000 1.109 78 Y HN 0.034 nan 8.280 nan 0.000 0.511 79 E N 1.234 121.341 120.200 -0.155 0.000 2.299 79 E HA -0.062 4.283 4.350 -0.007 0.000 0.193 79 E C 1.399 177.734 176.600 -0.441 0.000 0.998 79 E CA 0.785 57.040 56.400 -0.241 0.000 0.851 79 E CB -0.039 29.583 29.700 -0.130 0.000 0.795 79 E HN 0.615 nan 8.360 nan 0.000 0.492 80 T N 1.725 115.912 114.554 -0.612 0.000 3.139 80 T HA 0.006 4.352 4.350 -0.007 0.000 0.267 80 T C 0.978 175.203 174.700 -0.792 0.000 1.164 80 T CA 0.614 62.351 62.100 -0.605 0.000 1.075 80 T CB -0.456 68.108 68.868 -0.507 0.000 0.904 80 T HN 0.269 nan 8.240 nan 0.000 0.540 81 A N 2.640 124.829 122.820 -1.051 0.000 1.718 81 A HA -0.183 4.132 4.320 -0.007 0.000 0.238 81 A C 0.501 177.714 177.584 -0.617 0.000 1.158 81 A CA 0.378 51.808 52.037 -1.012 0.000 0.784 81 A CB -0.998 17.144 19.000 -1.430 0.000 1.105 81 A HN 0.400 nan 8.150 nan 0.000 0.314 82 D N 0.753 121.109 120.400 -0.072 0.000 2.380 82 D HA 0.215 4.850 4.640 -0.007 0.000 0.230 82 D C 1.508 177.965 176.300 0.261 0.000 1.154 82 D CA -0.463 53.602 54.000 0.108 0.000 0.859 82 D CB 0.391 41.286 40.800 0.158 0.000 1.045 82 D HN 0.516 nan 8.370 nan 0.000 0.495 83 R N 2.520 123.043 120.500 0.037 0.000 2.103 83 R HA -0.163 4.173 4.340 -0.007 0.000 0.242 83 R C 0.919 177.326 176.300 0.178 0.000 1.142 83 R CA 1.243 57.270 56.100 -0.122 0.000 0.960 83 R CB 0.051 30.075 30.300 -0.460 0.000 0.858 83 R HN 0.511 nan 8.270 nan 0.000 0.439 84 D N 0.289 120.787 120.400 0.163 0.000 2.117 84 D HA -0.161 4.474 4.640 -0.007 0.000 0.198 84 D C 1.782 178.205 176.300 0.206 0.000 0.982 84 D CA 1.033 55.151 54.000 0.196 0.000 0.828 84 D CB -0.152 40.743 40.800 0.157 0.000 0.967 84 D HN 0.366 nan 8.370 nan 0.000 0.464 85 E N 0.663 120.987 120.200 0.206 0.000 2.077 85 E HA -0.144 4.201 4.350 -0.007 0.000 0.193 85 E C 2.027 178.716 176.600 0.148 0.000 0.989 85 E CA 0.983 57.492 56.400 0.181 0.000 0.800 85 E CB 0.038 29.877 29.700 0.232 0.000 0.746 85 E HN 0.148 nan 8.360 nan 0.000 0.452 86 A N 1.166 124.121 122.820 0.225 0.000 1.859 86 A HA -0.238 4.078 4.320 -0.007 0.000 0.217 86 A C 2.218 179.923 177.584 0.202 0.000 1.198 86 A CA 1.683 53.834 52.037 0.189 0.000 0.629 86 A CB -1.059 18.195 19.000 0.424 0.000 0.830 86 A HN 0.349 nan 8.150 nan 0.000 0.446 87 L N -0.773 120.642 121.223 0.320 0.000 2.051 87 L HA -0.241 4.094 4.340 -0.007 0.000 0.214 87 L C 2.642 179.688 176.870 0.294 0.000 1.076 87 L CA 1.418 56.476 54.840 0.363 0.000 0.758 87 L CB -0.402 41.895 42.059 0.398 0.000 0.890 87 L HN 0.474 nan 8.230 nan 0.000 0.433 88 L N -0.562 120.766 121.223 0.175 0.000 2.046 88 L HA -0.242 4.094 4.340 -0.007 0.000 0.208 88 L C 2.478 179.327 176.870 -0.035 0.000 1.077 88 L CA 1.622 56.496 54.840 0.057 0.000 0.747 88 L CB -0.129 41.965 42.059 0.058 0.000 0.896 88 L HN 0.241 nan 8.230 nan 0.000 0.432 89 I N -0.294 120.268 120.570 -0.014 0.000 2.113 89 I HA -0.368 3.797 4.170 -0.007 0.000 0.238 89 I C 2.474 178.545 176.117 -0.075 0.000 1.070 89 I CA 1.286 62.551 61.300 -0.059 0.000 1.332 89 I CB -0.324 37.631 38.000 -0.076 0.000 1.044 89 I HN 0.167 nan 8.210 nan 0.000 0.402 90 L N 0.174 121.388 121.223 -0.015 0.000 1.978 90 L HA -0.311 4.024 4.340 -0.007 0.000 0.218 90 L C 2.687 179.446 176.870 -0.185 0.000 1.075 90 L CA 1.999 56.844 54.840 0.008 0.000 0.767 90 L CB -0.716 41.469 42.059 0.210 0.000 0.890 90 L HN 0.380 nan 8.230 nan 0.000 0.434 91 E N 0.260 120.160 120.200 -0.500 0.000 2.051 91 E HA -0.257 4.089 4.350 -0.007 0.000 0.192 91 E C 1.901 178.142 176.600 -0.597 0.000 0.991 91 E CA 1.631 57.349 56.400 -1.138 0.000 0.799 91 E CB 0.007 28.689 29.700 -1.696 0.000 0.748 91 E HN 0.389 nan 8.360 nan 0.000 0.449 92 N N 0.247 118.730 118.700 -0.362 0.000 2.272 92 N HA -0.131 4.605 4.740 -0.007 0.000 0.185 92 N C 1.766 177.157 175.510 -0.198 0.000 1.014 92 N CA 0.793 53.698 53.050 -0.243 0.000 0.870 92 N CB -0.065 38.327 38.487 -0.159 0.000 0.975 92 N HN 0.209 nan 8.380 nan 0.000 0.433 93 L N -0.261 120.854 121.223 -0.180 0.000 2.072 93 L HA -0.054 4.282 4.340 -0.007 0.000 0.205 93 L C 2.206 178.993 176.870 -0.138 0.000 1.079 93 L CA 0.534 55.293 54.840 -0.135 0.000 0.752 93 L CB -0.365 41.633 42.059 -0.102 0.000 0.906 93 L HN 0.279 nan 8.230 nan 0.000 0.436 94 L N 0.270 121.395 121.223 -0.164 0.000 2.012 94 L HA -0.280 4.055 4.340 -0.007 0.000 0.210 94 L C 2.770 179.541 176.870 -0.166 0.000 1.073 94 L CA 1.792 56.545 54.840 -0.144 0.000 0.748 94 L CB -0.344 41.619 42.059 -0.160 0.000 0.891 94 L HN 0.303 nan 8.230 nan 0.000 0.431 95 R N -0.184 120.189 120.500 -0.212 0.000 2.075 95 R HA -0.209 4.127 4.340 -0.007 0.000 0.232 95 R C 1.703 177.915 176.300 -0.148 0.000 1.126 95 R CA 1.864 57.855 56.100 -0.181 0.000 0.963 95 R CB -0.186 29.995 30.300 -0.198 0.000 0.858 95 R HN 0.266 nan 8.270 nan 0.000 0.435 96 D N -0.159 120.155 120.400 -0.142 0.000 2.363 96 D HA -0.023 4.613 4.640 -0.007 0.000 0.226 96 D C -0.564 175.657 176.300 -0.133 0.000 1.020 96 D CA 0.492 54.418 54.000 -0.124 0.000 0.892 96 D CB 0.050 40.785 40.800 -0.108 0.000 0.900 96 D HN 0.131 nan 8.370 nan 0.000 0.531 97 N N 0.397 119.011 118.700 -0.144 0.000 2.791 97 N HA 0.102 4.838 4.740 -0.007 0.000 0.265 97 N C -2.085 173.311 175.510 -0.189 0.000 1.580 97 N CA -0.989 51.966 53.050 -0.159 0.000 0.809 97 N CB 1.963 40.374 38.487 -0.127 0.000 1.178 97 N HN 0.071 nan 8.380 nan 0.000 0.499 98 P HA -0.198 nan 4.420 nan 0.000 0.218 98 P C 0.665 177.818 177.300 -0.244 0.000 1.154 98 P CA 1.640 64.589 63.100 -0.253 0.000 0.872 98 P CB 0.112 31.607 31.700 -0.342 0.000 0.790 99 H N -1.588 117.353 119.070 -0.215 0.000 2.555 99 H HA 0.153 4.705 4.556 -0.007 0.000 0.269 99 H C 0.875 175.964 175.328 -0.399 0.000 0.988 99 H CA -0.610 55.168 56.048 -0.449 0.000 1.178 99 H CB -0.402 29.005 29.762 -0.592 0.000 1.373 99 H HN 0.119 nan 8.280 nan 0.000 0.588 100 L N 1.265 122.409 121.223 -0.131 0.000 2.326 100 L HA 0.029 4.364 4.340 -0.007 0.000 0.278 100 L C 1.277 178.128 176.870 -0.031 0.000 1.092 100 L CA -0.166 54.631 54.840 -0.072 0.000 0.810 100 L CB 1.571 43.603 42.059 -0.045 0.000 1.153 100 L HN 0.292 nan 8.230 nan 0.000 0.439 101 L N 1.932 123.168 121.223 0.022 0.000 2.005 101 L HA 0.070 4.405 4.340 -0.007 0.000 0.207 101 L C 0.829 177.729 176.870 0.050 0.000 1.072 101 L CA 1.390 56.257 54.840 0.046 0.000 0.744 101 L CB 0.158 42.269 42.059 0.086 0.000 0.895 101 L HN 0.787 nan 8.230 nan 0.000 0.433 102 G N -1.595 107.287 108.800 0.136 0.000 2.704 102 G HA2 0.474 4.430 3.960 -0.007 0.000 0.293 102 G HA3 0.474 4.430 3.960 -0.007 0.000 0.293 102 G C -1.281 173.837 174.900 0.364 0.000 1.421 102 G CA 0.120 45.335 45.100 0.192 0.000 0.870 102 G HN 0.122 nan 8.290 nan 0.000 0.492 103 T N -1.770 113.020 114.554 0.393 0.000 2.907 103 T HA 0.853 5.199 4.350 -0.007 0.000 0.292 103 T C -0.863 174.192 174.700 0.590 0.000 1.043 103 T CA -0.844 61.504 62.100 0.413 0.000 1.003 103 T CB 1.764 70.733 68.868 0.168 0.000 1.084 103 T HN 1.680 nan 8.240 nan 0.000 0.483 104 Y N -1.656 118.735 120.300 0.151 0.000 2.620 104 Y HA 0.720 5.265 4.550 -0.007 0.000 0.331 104 Y C -2.093 173.812 175.900 0.009 0.000 1.173 104 Y CA -1.538 56.623 58.100 0.103 0.000 1.076 104 Y CB 0.621 39.137 38.460 0.094 0.000 1.336 104 Y HN 0.640 nan 8.280 nan 0.000 0.459 105 V N 1.859 121.768 119.914 -0.008 0.000 2.876 105 V HA 0.972 5.087 4.120 -0.007 0.000 0.312 105 V C -0.903 175.165 176.094 -0.044 0.000 1.085 105 V CA -0.251 61.984 62.300 -0.109 0.000 0.945 105 V CB 1.889 33.645 31.823 -0.111 0.000 1.017 105 V HN 1.273 nan 8.190 nan 0.000 0.428 106 A N 4.032 126.820 122.820 -0.053 0.000 2.488 106 A HA 0.908 5.224 4.320 -0.007 0.000 0.298 106 A C -1.695 175.877 177.584 -0.021 0.000 1.044 106 A CA -0.313 51.769 52.037 0.075 0.000 0.693 106 A CB 1.253 20.402 19.000 0.248 0.000 1.272 106 A HN 0.562 nan 8.150 nan 0.000 0.402 107 F N 1.060 121.028 119.950 0.030 0.000 2.551 107 F HA 0.447 4.970 4.527 -0.007 0.000 0.316 107 F C 0.520 176.375 175.800 0.091 0.000 1.089 107 F CA -0.607 57.443 58.000 0.085 0.000 0.915 107 F CB 1.717 40.797 39.000 0.135 0.000 1.186 107 F HN 0.519 nan 8.300 nan 0.000 0.456 108 E N 2.632 123.022 120.200 0.318 0.000 2.481 108 E HA 0.031 4.376 4.350 -0.007 0.000 0.263 108 E C -2.358 174.374 176.600 0.221 0.000 0.992 108 E CA -1.444 55.119 56.400 0.272 0.000 0.938 108 E CB -0.023 29.838 29.700 0.269 0.000 0.933 108 E HN 0.158 nan 8.360 nan 0.000 0.453 109 P HA -0.104 nan 4.420 nan 0.000 0.256 109 P C -0.248 177.133 177.300 0.134 0.000 1.173 109 P CA 0.749 63.927 63.100 0.130 0.000 0.768 109 P CB 0.243 32.007 31.700 0.105 0.000 0.758 110 D N 1.929 122.410 120.400 0.135 0.000 2.911 110 D HA -0.224 4.412 4.640 -0.007 0.000 0.199 110 D C 1.256 177.624 176.300 0.114 0.000 1.041 110 D CA 1.592 55.655 54.000 0.104 0.000 1.013 110 D CB -1.545 39.299 40.800 0.074 0.000 1.093 110 D HN 0.441 nan 8.370 nan 0.000 0.431 111 A N -0.441 122.494 122.820 0.192 0.000 2.131 111 A HA -0.055 4.261 4.320 -0.007 0.000 0.220 111 A C 1.920 179.656 177.584 0.253 0.000 1.158 111 A CA 1.791 53.985 52.037 0.261 0.000 0.665 111 A CB -0.574 18.662 19.000 0.393 0.000 0.795 111 A HN 0.492 nan 8.150 nan 0.000 0.460 112 F N 0.231 120.107 119.950 -0.124 0.000 2.298 112 F HA 0.056 4.579 4.527 -0.007 0.000 0.282 112 F C 1.522 177.158 175.800 -0.273 0.000 1.045 112 F CA 1.134 58.868 58.000 -0.444 0.000 1.280 112 F CB 0.473 38.923 39.000 -0.917 0.000 1.114 112 F HN 0.350 nan 8.300 nan 0.000 0.546 113 D N -1.783 118.290 120.400 -0.544 0.000 2.449 113 D HA 0.239 4.875 4.640 -0.007 0.000 0.255 113 D C 1.301 177.458 176.300 -0.238 0.000 1.121 113 D CA 0.769 54.437 54.000 -0.555 0.000 0.830 113 D CB 0.540 40.913 40.800 -0.710 0.000 1.280 113 D HN 0.422 nan 8.370 nan 0.000 0.522 114 G N 0.765 109.494 108.800 -0.120 0.000 2.163 114 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.213 114 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.213 114 G C 0.318 175.215 174.900 -0.003 0.000 0.991 114 G CA 0.122 45.195 45.100 -0.044 0.000 0.653 114 G HN 0.394 nan 8.290 nan 0.000 0.518 115 K N 0.406 120.822 120.400 0.026 0.000 2.934 115 K HA 0.294 4.610 4.320 -0.007 0.000 0.210 115 K C 0.507 177.213 176.600 0.177 0.000 1.122 115 K CA -0.280 56.059 56.287 0.087 0.000 1.033 115 K CB 0.747 33.313 32.500 0.109 0.000 0.779 115 K HN 0.014 nan 8.250 nan 0.000 0.459 116 D N 2.128 122.618 120.400 0.150 0.000 2.170 116 D HA -0.238 4.398 4.640 -0.007 0.000 0.193 116 D C 1.902 178.294 176.300 0.154 0.000 1.004 116 D CA 1.778 55.888 54.000 0.183 0.000 0.860 116 D CB 0.008 40.895 40.800 0.146 0.000 0.931 116 D HN 0.410 nan 8.370 nan 0.000 0.448 117 A N 0.572 123.445 122.820 0.089 0.000 2.019 117 A HA -0.197 4.119 4.320 -0.007 0.000 0.219 117 A C 2.066 179.649 177.584 -0.002 0.000 1.164 117 A CA 1.372 53.436 52.037 0.045 0.000 0.644 117 A CB -0.420 18.595 19.000 0.026 0.000 0.805 117 A HN 0.217 nan 8.150 nan 0.000 0.449 118 E N -1.621 118.556 120.200 -0.037 0.000 2.106 118 E HA -0.149 4.197 4.350 -0.007 0.000 0.192 118 E C 0.641 177.031 176.600 -0.349 0.000 0.984 118 E CA 1.050 57.319 56.400 -0.219 0.000 0.806 118 E CB -0.123 29.366 29.700 -0.351 0.000 0.750 118 E HN 0.839 nan 8.360 nan 0.000 0.458 119 Y N -0.178 120.060 120.300 -0.102 0.000 2.493 119 Y HA 0.074 4.619 4.550 -0.007 0.000 0.275 119 Y C 0.896 176.713 175.900 -0.139 0.000 1.183 119 Y CA 0.008 57.972 58.100 -0.226 0.000 1.258 119 Y CB 0.789 38.990 38.460 -0.433 0.000 1.108 119 Y HN -0.210 nan 8.280 nan 0.000 0.521 120 T N 2.805 117.387 114.554 0.045 0.000 3.586 120 T HA -0.064 4.282 4.350 -0.007 0.000 0.225 120 T C -0.028 174.709 174.700 0.061 0.000 0.965 120 T CA 0.839 62.981 62.100 0.071 0.000 1.382 120 T CB -1.286 67.609 68.868 0.046 0.000 1.123 120 T HN 0.522 nan 8.240 nan 0.000 0.743 121 N N 2.015 120.779 118.700 0.106 0.000 3.186 121 N HA -0.120 4.616 4.740 -0.007 0.000 0.248 121 N C -0.386 175.173 175.510 0.082 0.000 1.108 121 N CA 0.492 53.604 53.050 0.103 0.000 0.674 121 N CB -1.329 37.200 38.487 0.069 0.000 1.073 121 N HN 0.465 nan 8.380 nan 0.000 0.571 122 S N 0.720 116.482 115.700 0.104 0.000 2.661 122 S HA 0.564 5.029 4.470 -0.007 0.000 0.265 122 S C -1.858 172.851 174.600 0.181 0.000 1.225 122 S CA -0.688 57.580 58.200 0.113 0.000 0.986 122 S CB 0.789 64.046 63.200 0.095 0.000 1.008 122 S HN 0.222 nan 8.310 nan 0.000 0.565 123 P HA 0.193 nan 4.420 nan 0.000 0.269 123 P C 0.180 177.611 177.300 0.218 0.000 1.217 123 P CA 0.700 63.880 63.100 0.135 0.000 0.783 123 P CB 0.369 32.123 31.700 0.089 0.000 0.898 124 A N -0.381 122.488 122.820 0.083 0.000 3.930 124 A HA -0.253 4.063 4.320 -0.007 0.000 0.267 124 A C 0.405 177.941 177.584 -0.079 0.000 0.971 124 A CA 1.690 53.711 52.037 -0.027 0.000 1.197 124 A CB -2.881 16.080 19.000 -0.065 0.000 1.073 124 A HN 0.764 nan 8.150 nan 0.000 0.871 125 H N -0.223 118.897 119.070 0.083 0.000 2.669 125 H HA 0.630 5.182 4.556 -0.007 0.000 0.318 125 H C 0.548 175.937 175.328 0.101 0.000 1.429 125 H CA 0.135 56.255 56.048 0.121 0.000 1.460 125 H CB 0.576 30.441 29.762 0.171 0.000 1.784 125 H HN 0.685 nan 8.280 nan 0.000 0.750 126 D N -2.030 118.521 120.400 0.252 0.000 2.904 126 D HA 0.198 4.834 4.640 -0.007 0.000 0.290 126 D C 1.531 177.926 176.300 0.160 0.000 1.180 126 D CA -0.288 53.812 54.000 0.166 0.000 1.065 126 D CB -0.194 40.694 40.800 0.146 0.000 1.386 126 D HN 0.581 nan 8.370 nan 0.000 0.599 127 G N -0.749 108.124 108.800 0.120 0.000 2.491 127 G HA2 -0.264 3.691 3.960 -0.007 0.000 0.218 127 G HA3 -0.264 3.691 3.960 -0.007 0.000 0.218 127 G C 1.348 176.321 174.900 0.122 0.000 1.180 127 G CA 2.288 47.450 45.100 0.103 0.000 0.774 127 G HN 0.754 nan 8.290 nan 0.000 0.562 128 T N -1.310 113.335 114.554 0.151 0.000 3.163 128 T HA 0.309 4.655 4.350 -0.007 0.000 0.260 128 T C 1.922 176.723 174.700 0.169 0.000 1.156 128 T CA 0.899 63.088 62.100 0.149 0.000 1.072 128 T CB -0.438 68.526 68.868 0.160 0.000 0.937 128 T HN 1.275 nan 8.240 nan 0.000 0.528 129 G N 1.947 110.871 108.800 0.208 0.000 2.439 129 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.305 129 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.305 129 G C 0.208 175.303 174.900 0.324 0.000 0.966 129 G CA 0.194 45.466 45.100 0.287 0.000 0.890 129 G HN 0.638 nan 8.290 nan 0.000 0.513 130 R N -1.168 119.480 120.500 0.247 0.000 2.490 130 R HA 0.238 4.573 4.340 -0.007 0.000 0.280 130 R C 0.056 176.512 176.300 0.260 0.000 1.077 130 R CA -0.808 55.409 56.100 0.196 0.000 1.065 130 R CB 0.332 30.643 30.300 0.018 0.000 1.003 130 R HN 0.099 nan 8.270 nan 0.000 0.470 131 F N 4.609 124.598 119.950 0.065 0.000 2.613 131 F HA 0.039 4.562 4.527 -0.007 0.000 0.341 131 F C 0.368 176.155 175.800 -0.021 0.000 1.288 131 F CA -0.486 57.481 58.000 -0.054 0.000 1.103 131 F CB -0.011 38.853 39.000 -0.227 0.000 1.423 131 F HN 0.184 nan 8.300 nan 0.000 0.651 132 V N 4.924 124.712 119.914 -0.210 0.000 2.454 132 V HA 0.458 4.574 4.120 -0.007 0.000 0.255 132 V C -2.787 173.179 176.094 -0.214 0.000 1.009 132 V CA -1.707 60.487 62.300 -0.177 0.000 1.149 132 V CB 0.293 32.097 31.823 -0.031 0.000 1.418 132 V HN 0.373 nan 8.190 nan 0.000 0.567 133 P HA 0.151 nan 4.420 nan 0.000 0.276 133 P C -1.054 176.240 177.300 -0.011 0.000 1.253 133 P CA 0.326 63.250 63.100 -0.293 0.000 0.766 133 P CB 0.508 31.947 31.700 -0.434 0.000 0.845 134 Y N 3.491 123.695 120.300 -0.161 0.000 2.721 134 Y HA 0.310 4.855 4.550 -0.008 0.000 0.328 134 Y C -0.499 175.341 175.900 -0.100 0.000 1.003 134 Y CA -1.367 56.687 58.100 -0.076 0.000 1.275 134 Y CB 0.468 38.864 38.460 -0.107 0.000 1.097 134 Y HN 0.365 nan 8.280 nan 0.000 0.514 135 W N 7.875 129.161 121.300 -0.023 0.000 2.581 135 W HA 0.130 4.785 4.660 -0.008 0.000 0.359 135 W C -0.288 176.034 176.519 -0.328 0.000 1.167 135 W CA -0.115 57.139 57.345 -0.152 0.000 1.517 135 W CB 0.145 29.579 29.460 -0.044 0.000 1.519 135 W HN 0.607 nan 8.180 nan 0.000 0.431 136 N N 0.856 119.441 118.700 -0.191 0.000 2.380 136 N HA 0.483 5.219 4.740 -0.007 0.000 0.290 136 N C -0.422 175.045 175.510 -0.071 0.000 1.236 136 N CA -1.096 51.783 53.050 -0.285 0.000 0.780 136 N CB 1.666 39.690 38.487 -0.771 0.000 1.438 136 N HN 0.103 nan 8.380 nan 0.000 0.491 137 K N 0.396 120.764 120.400 -0.054 0.000 2.576 137 K HA 0.258 4.574 4.320 -0.007 0.000 0.209 137 K C 0.673 177.263 176.600 -0.016 0.000 1.049 137 K CA -0.141 56.140 56.287 -0.010 0.000 1.140 137 K CB 0.060 32.561 32.500 0.002 0.000 0.871 137 K HN 0.561 nan 8.250 nan 0.000 0.479 138 M N 0.741 120.311 119.600 -0.050 0.000 2.267 138 M HA -0.122 4.354 4.480 -0.007 0.000 0.263 138 M C 0.157 176.453 176.300 -0.007 0.000 1.063 138 M CA 1.326 56.613 55.300 -0.021 0.000 1.090 138 M CB 0.056 32.644 32.600 -0.020 0.000 1.392 138 M HN 0.151 nan 8.290 nan 0.000 0.422 139 N N 0.157 118.851 118.700 -0.009 0.000 2.908 139 N HA 0.225 4.961 4.740 -0.007 0.000 0.316 139 N C 0.855 176.372 175.510 0.012 0.000 1.619 139 N CA 0.492 53.543 53.050 0.001 0.000 1.045 139 N CB 0.526 39.008 38.487 -0.007 0.000 1.357 139 N HN 0.414 nan 8.380 nan 0.000 0.501 140 G N 0.326 109.138 108.800 0.020 0.000 2.857 140 G HA2 -0.367 3.589 3.960 -0.007 0.000 0.237 140 G HA3 -0.367 3.589 3.960 -0.007 0.000 0.237 140 G C 0.716 175.629 174.900 0.023 0.000 1.074 140 G CA 1.583 46.698 45.100 0.025 0.000 0.742 140 G HN 0.502 nan 8.290 nan 0.000 0.555 141 T N 0.590 115.157 114.554 0.022 0.000 2.902 141 T HA 0.633 4.978 4.350 -0.007 0.000 0.280 141 T C 0.455 175.185 174.700 0.051 0.000 0.992 141 T CA 0.520 62.639 62.100 0.032 0.000 1.015 141 T CB 1.119 70.006 68.868 0.032 0.000 1.044 141 T HN 1.278 nan 8.240 nan 0.000 0.520 142 A N 3.175 126.047 122.820 0.087 0.000 2.798 142 A HA 0.570 4.886 4.320 -0.007 0.000 0.316 142 A C 0.293 178.114 177.584 0.395 0.000 1.506 142 A CA -0.595 51.551 52.037 0.182 0.000 1.162 142 A CB -0.532 18.525 19.000 0.096 0.000 1.138 142 A HN 0.774 nan 8.150 nan 0.000 0.532 143 S N 0.645 116.487 115.700 0.236 0.000 2.600 143 S HA 0.723 5.189 4.470 -0.007 0.000 0.300 143 S C -0.364 173.928 174.600 -0.513 0.000 1.087 143 S CA -0.803 57.389 58.200 -0.013 0.000 0.965 143 S CB 1.673 64.829 63.200 -0.074 0.000 1.089 143 S HN 0.397 nan 8.310 nan 0.000 0.496 144 V N 1.099 120.385 119.914 -1.046 0.000 2.567 144 V HA 0.815 4.931 4.120 -0.007 0.000 0.289 144 V C 0.230 176.017 176.094 -0.513 0.000 1.049 144 V CA 0.144 61.748 62.300 -1.160 0.000 0.969 144 V CB 1.098 32.062 31.823 -1.431 0.000 0.995 144 V HN 1.274 nan 8.190 nan 0.000 0.471 145 A N 7.159 129.772 122.820 -0.344 0.000 2.587 145 A HA 0.886 5.202 4.320 -0.007 0.000 0.293 145 A C -3.031 174.524 177.584 -0.049 0.000 1.087 145 A CA -1.573 50.377 52.037 -0.146 0.000 0.692 145 A CB 2.234 21.188 19.000 -0.078 0.000 1.291 145 A HN 0.558 nan 8.150 nan 0.000 0.407 146 P HA 0.261 nan 4.420 nan 0.000 0.271 146 P C -0.223 177.133 177.300 0.093 0.000 1.226 146 P CA 0.208 63.319 63.100 0.019 0.000 0.765 146 P CB 0.332 32.055 31.700 0.039 0.000 0.835 147 L N 3.001 124.299 121.223 0.125 0.000 2.536 147 L HA -0.064 4.272 4.340 -0.007 0.000 0.294 147 L C 0.889 177.829 176.870 0.117 0.000 1.257 147 L CA 0.491 55.412 54.840 0.135 0.000 0.850 147 L CB -0.228 41.940 42.059 0.182 0.000 1.105 147 L HN 0.295 nan 8.230 nan 0.000 0.517 148 L N 1.696 122.984 121.223 0.107 0.000 2.333 148 L HA 0.354 4.690 4.340 -0.007 0.000 0.269 148 L C 0.143 176.879 176.870 -0.224 0.000 1.010 148 L CA -0.314 54.353 54.840 -0.288 0.000 0.818 148 L CB 1.114 42.802 42.059 -0.618 0.000 1.306 148 L HN 0.646 nan 8.230 nan 0.000 0.430 149 H N 0.874 119.805 119.070 -0.232 0.000 2.776 149 H HA -0.256 4.296 4.556 -0.007 0.000 0.300 149 H C 0.153 175.389 175.328 -0.153 0.000 1.161 149 H CA 1.211 57.156 56.048 -0.171 0.000 1.147 149 H CB -2.194 27.591 29.762 0.038 0.000 1.366 149 H HN 0.631 nan 8.280 nan 0.000 0.397 150 Y N -1.652 118.657 120.300 0.016 0.000 2.632 150 Y HA 0.148 4.693 4.550 -0.007 0.000 0.301 150 Y C 0.823 176.529 175.900 -0.324 0.000 1.172 150 Y CA -0.049 57.865 58.100 -0.310 0.000 1.328 150 Y CB 0.045 38.205 38.460 -0.501 0.000 1.016 150 Y HN 0.148 nan 8.280 nan 0.000 0.529 151 D N -0.238 120.204 120.400 0.070 0.000 2.615 151 D HA 0.165 4.800 4.640 -0.007 0.000 0.236 151 D C 0.898 177.231 176.300 0.055 0.000 1.233 151 D CA 0.676 54.745 54.000 0.115 0.000 0.829 151 D CB 0.224 41.105 40.800 0.135 0.000 1.024 151 D HN 0.491 nan 8.370 nan 0.000 0.490 152 S N -2.890 112.825 115.700 0.025 0.000 2.138 152 S HA -0.012 4.453 4.470 -0.007 0.000 0.214 152 S C 0.606 175.191 174.600 -0.025 0.000 0.829 152 S CA -0.406 57.797 58.200 0.006 0.000 1.385 152 S CB 0.048 63.253 63.200 0.008 0.000 0.905 152 S HN -0.002 nan 8.310 nan 0.000 0.374 153 S N 3.141 118.818 115.700 -0.039 0.000 2.585 153 S HA 0.346 4.812 4.470 -0.007 0.000 0.273 153 S C 0.255 174.751 174.600 -0.173 0.000 1.339 153 S CA -0.131 58.026 58.200 -0.072 0.000 1.028 153 S CB 0.563 63.823 63.200 0.101 0.000 0.906 153 S HN 0.338 nan 8.310 nan 0.000 0.528 154 D N 1.307 121.620 120.400 -0.145 0.000 2.133 154 D HA -0.192 4.443 4.640 -0.007 0.000 0.195 154 D C 1.689 177.920 176.300 -0.116 0.000 0.997 154 D CA 1.691 55.624 54.000 -0.113 0.000 0.840 154 D CB -0.716 40.044 40.800 -0.068 0.000 0.947 154 D HN 0.876 nan 8.370 nan 0.000 0.452 155 Y N -1.252 118.963 120.300 -0.141 0.000 2.348 155 Y HA -0.272 4.273 4.550 -0.008 0.000 0.285 155 Y C 1.990 177.969 175.900 0.131 0.000 1.173 155 Y CA 1.038 59.128 58.100 -0.016 0.000 1.263 155 Y CB -0.853 37.576 38.460 -0.052 0.000 0.974 155 Y HN 0.146 nan 8.280 nan 0.000 0.547 156 Y N -0.320 119.617 120.300 -0.605 0.000 2.664 156 Y HA 0.134 4.679 4.550 -0.008 0.000 0.278 156 Y C 2.211 177.995 175.900 -0.194 0.000 1.130 156 Y CA 0.326 58.214 58.100 -0.353 0.000 1.260 156 Y CB -0.018 38.156 38.460 -0.477 0.000 1.369 156 Y HN -0.090 nan 8.280 nan 0.000 0.499 157 Q N 0.645 120.409 119.800 -0.059 0.000 2.167 157 Q HA -0.094 4.242 4.340 -0.007 0.000 0.202 157 Q C 2.213 178.121 176.000 -0.153 0.000 0.970 157 Q CA 1.247 57.003 55.803 -0.078 0.000 0.855 157 Q CB -0.138 28.581 28.738 -0.032 0.000 0.911 157 Q HN 0.539 nan 8.270 nan 0.000 0.438 158 L N 0.975 122.123 121.223 -0.125 0.000 2.044 158 L HA -0.115 4.221 4.340 -0.007 0.000 0.205 158 L C -0.570 176.220 176.870 -0.133 0.000 1.075 158 L CA 1.157 55.933 54.840 -0.106 0.000 0.747 158 L CB -1.478 40.548 42.059 -0.055 0.000 0.903 158 L HN 0.141 nan 8.230 nan 0.000 0.435 159 P HA -0.178 nan 4.420 nan 0.000 0.218 159 P C 1.301 178.470 177.300 -0.218 0.000 1.149 159 P CA 1.373 64.414 63.100 -0.099 0.000 0.817 159 P CB -0.005 31.674 31.700 -0.034 0.000 0.785 160 K N 0.493 120.586 120.400 -0.512 0.000 1.963 160 K HA -0.126 4.190 4.320 -0.007 0.000 0.216 160 K C 2.186 178.439 176.600 -0.580 0.000 1.045 160 K CA 1.597 57.217 56.287 -1.111 0.000 0.954 160 K CB -0.876 30.953 32.500 -1.120 0.000 0.732 160 K HN -0.105 nan 8.250 nan 0.000 0.442 161 A N 0.402 123.006 122.820 -0.359 0.000 1.985 161 A HA -0.268 4.048 4.320 -0.007 0.000 0.223 161 A C 2.103 179.589 177.584 -0.164 0.000 1.189 161 A CA 3.074 54.981 52.037 -0.216 0.000 0.658 161 A CB -1.217 17.699 19.000 -0.141 0.000 0.820 161 A HN 0.741 nan 8.150 nan 0.000 0.464 162 T N -4.257 110.211 114.554 -0.144 0.000 3.001 162 T HA 0.205 4.550 4.350 -0.007 0.000 0.251 162 T C 0.490 175.156 174.700 -0.057 0.000 1.040 162 T CA 0.786 62.837 62.100 -0.081 0.000 0.985 162 T CB -0.215 68.621 68.868 -0.054 0.000 1.011 162 T HN 0.624 nan 8.240 nan 0.000 0.509 163 E N 0.490 120.652 120.200 -0.063 0.000 2.735 163 E HA -0.193 4.152 4.350 -0.007 0.000 0.261 163 E C -0.534 176.077 176.600 0.018 0.000 1.137 163 E CA 0.688 57.099 56.400 0.017 0.000 0.754 163 E CB -1.102 28.616 29.700 0.029 0.000 1.352 163 E HN 0.407 nan 8.360 nan 0.000 0.430 164 K N 1.123 121.523 120.400 0.000 0.000 2.340 164 K HA 0.318 4.633 4.320 -0.007 0.000 0.244 164 K C -0.144 176.459 176.600 0.004 0.000 0.973 164 K CA -0.999 55.290 56.287 0.003 0.000 0.828 164 K CB 0.970 33.469 32.500 -0.002 0.000 1.226 164 K HN -0.114 nan 8.250 nan 0.000 0.437 165 D N 0.359 120.764 120.400 0.008 0.000 2.406 165 D HA 0.125 4.760 4.640 -0.007 0.000 0.234 165 D C -0.038 176.268 176.300 0.011 0.000 1.196 165 D CA 0.247 54.254 54.000 0.012 0.000 0.881 165 D CB 0.518 41.329 40.800 0.018 0.000 1.205 165 D HN 0.022 nan 8.370 nan 0.000 0.453 166 V N 0.651 120.576 119.914 0.019 0.000 3.007 166 V HA 0.337 4.453 4.120 -0.007 0.000 0.311 166 V C -0.622 175.460 176.094 -0.020 0.000 1.120 166 V CA -1.050 61.256 62.300 0.009 0.000 0.980 166 V CB 2.171 34.007 31.823 0.022 0.000 1.033 166 V HN 0.309 nan 8.190 nan 0.000 0.429 167 L N 3.462 124.633 121.223 -0.086 0.000 2.295 167 L HA 0.664 5.000 4.340 -0.007 0.000 0.281 167 L C 0.586 177.433 176.870 -0.039 0.000 1.018 167 L CA 0.281 54.980 54.840 -0.234 0.000 0.841 167 L CB 1.349 43.102 42.059 -0.509 0.000 1.218 167 L HN 0.999 nan 8.230 nan 0.000 0.424 168 T N 0.917 115.509 114.554 0.062 0.000 2.766 168 T HA 0.325 4.671 4.350 -0.007 0.000 0.295 168 T C 0.399 175.277 174.700 0.296 0.000 1.024 168 T CA -0.473 61.726 62.100 0.166 0.000 1.018 168 T CB 0.647 69.622 68.868 0.179 0.000 1.002 168 T HN 0.595 nan 8.240 nan 0.000 0.532 169 E N 1.829 122.178 120.200 0.249 0.000 2.390 169 E HA 0.338 4.684 4.350 -0.007 0.000 0.261 169 E C -2.199 174.595 176.600 0.323 0.000 1.076 169 E CA -2.095 54.441 56.400 0.228 0.000 0.905 169 E CB 0.231 30.013 29.700 0.135 0.000 0.984 169 E HN 0.504 nan 8.360 nan 0.000 0.427 170 P HA 0.036 nan 4.420 nan 0.000 0.268 170 P C -1.141 176.451 177.300 0.488 0.000 1.205 170 P CA 0.301 63.614 63.100 0.356 0.000 0.771 170 P CB 0.061 31.903 31.700 0.237 0.000 0.858 171 Y N 0.415 120.899 120.300 0.307 0.000 2.644 171 Y HA 0.692 5.238 4.550 -0.007 0.000 0.338 171 Y C -1.723 174.323 175.900 0.244 0.000 1.119 171 Y CA -2.162 56.106 58.100 0.280 0.000 1.060 171 Y CB 0.758 39.337 38.460 0.198 0.000 1.294 171 Y HN 0.141 nan 8.280 nan 0.000 0.472 172 F N 3.380 123.289 119.950 -0.067 0.000 2.361 172 F HA 0.508 5.031 4.527 -0.007 0.000 0.364 172 F C -1.482 174.264 175.800 -0.089 0.000 1.117 172 F CA -1.273 56.478 58.000 -0.416 0.000 1.071 172 F CB 0.480 39.080 39.000 -0.667 0.000 1.188 172 F HN 0.571 nan 8.300 nan 0.000 0.464 173 Y N 5.296 125.235 120.300 -0.602 0.000 2.373 173 Y HA 0.347 4.892 4.550 -0.008 0.000 0.336 173 Y C 0.027 175.689 175.900 -0.398 0.000 0.979 173 Y CA -0.876 57.037 58.100 -0.312 0.000 1.080 173 Y CB 0.929 39.284 38.460 -0.175 0.000 1.190 173 Y HN 0.607 nan 8.280 nan 0.000 0.446 174 E N 4.030 123.859 120.200 -0.619 0.000 2.328 174 E HA -0.237 4.109 4.350 -0.007 0.000 0.233 174 E C 0.969 177.326 176.600 -0.405 0.000 1.219 174 E CA 1.412 57.542 56.400 -0.450 0.000 0.717 174 E CB -1.575 27.910 29.700 -0.357 0.000 1.210 174 E HN 1.260 nan 8.360 nan 0.000 0.381 175 G N -1.477 106.920 108.800 -0.672 0.000 2.258 175 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.274 175 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.274 175 G C 0.205 174.683 174.900 -0.702 0.000 1.021 175 G CA 0.500 45.137 45.100 -0.771 0.000 0.798 175 G HN 0.483 nan 8.290 nan 0.000 0.507 176 V N -0.228 119.214 119.914 -0.787 0.000 2.604 176 V HA 0.715 4.830 4.120 -0.007 0.000 0.305 176 V C -0.160 175.695 176.094 -0.397 0.000 1.043 176 V CA -1.225 60.852 62.300 -0.371 0.000 0.888 176 V CB 1.533 33.294 31.823 -0.103 0.000 0.995 176 V HN 0.218 nan 8.190 nan 0.000 0.429 177 F N 7.476 127.452 119.950 0.044 0.000 2.444 177 F HA 0.478 5.002 4.527 -0.005 0.000 0.360 177 F C 0.652 176.451 175.800 -0.002 0.000 1.106 177 F CA 0.143 58.224 58.000 0.135 0.000 1.170 177 F CB 0.792 39.948 39.000 0.260 0.000 1.113 177 F HN 0.479 nan 8.300 nan 0.000 0.521 178 M N 3.033 122.622 119.600 -0.019 0.000 2.791 178 M HA 0.860 5.336 4.480 -0.007 0.000 0.286 178 M C -1.949 174.339 176.300 -0.018 0.000 1.238 178 M CA -0.984 54.287 55.300 -0.049 0.000 0.762 178 M CB 2.178 34.680 32.600 -0.162 0.000 1.758 178 M HN 0.182 nan 8.290 nan 0.000 0.447 179 V N 1.223 121.211 119.914 0.122 0.000 2.733 179 V HA 0.570 4.686 4.120 -0.007 0.000 0.306 179 V C -1.140 175.118 176.094 0.273 0.000 1.084 179 V CA -0.296 62.161 62.300 0.261 0.000 0.905 179 V CB 2.583 34.587 31.823 0.302 0.000 1.010 179 V HN 1.017 nan 8.190 nan 0.000 0.424 180 S N 5.261 121.151 115.700 0.317 0.000 2.454 180 S HA 0.646 5.112 4.470 -0.007 0.000 0.306 180 S C -1.221 173.497 174.600 0.198 0.000 1.100 180 S CA -0.466 57.937 58.200 0.338 0.000 1.087 180 S CB 1.153 64.585 63.200 0.388 0.000 1.019 180 S HN 0.550 nan 8.310 nan 0.000 0.480 181 Y N 1.735 122.146 120.300 0.185 0.000 2.595 181 Y HA 0.433 4.979 4.550 -0.008 0.000 0.347 181 Y C 0.061 176.007 175.900 0.078 0.000 1.025 181 Y CA -0.776 57.383 58.100 0.100 0.000 1.295 181 Y CB -0.151 38.342 38.460 0.055 0.000 1.147 181 Y HN 0.337 nan 8.280 nan 0.000 0.515 182 V N 1.644 121.668 119.914 0.182 0.000 2.769 182 V HA 0.650 4.765 4.120 -0.007 0.000 0.312 182 V C -0.210 175.911 176.094 0.046 0.000 1.058 182 V CA -0.865 61.504 62.300 0.115 0.000 0.952 182 V CB 2.121 34.047 31.823 0.172 0.000 1.019 182 V HN 0.564 nan 8.190 nan 0.000 0.445 183 S N 3.876 119.567 115.700 -0.015 0.000 2.677 183 S HA 0.550 5.016 4.470 -0.007 0.000 0.283 183 S C -2.941 171.620 174.600 -0.065 0.000 1.159 183 S CA -1.200 56.983 58.200 -0.028 0.000 1.001 183 S CB 2.130 65.312 63.200 -0.029 0.000 1.032 183 S HN 0.615 nan 8.310 nan 0.000 0.487 184 P HA 0.197 nan 4.420 nan 0.000 0.268 184 P C -0.568 176.656 177.300 -0.127 0.000 1.204 184 P CA -0.182 62.890 63.100 -0.046 0.000 0.768 184 P CB 0.259 32.017 31.700 0.097 0.000 0.842 185 I N 4.343 124.742 120.570 -0.286 0.000 2.308 185 I HA 0.157 4.323 4.170 -0.007 0.000 0.293 185 I C 0.686 176.668 176.117 -0.226 0.000 1.078 185 I CA -0.088 61.053 61.300 -0.266 0.000 1.292 185 I CB -0.012 37.748 38.000 -0.400 0.000 1.423 185 I HN 0.110 nan 8.210 nan 0.000 0.493 186 M N 6.709 126.255 119.600 -0.089 0.000 2.103 186 M HA 0.279 4.754 4.480 -0.007 0.000 0.350 186 M C -0.130 176.168 176.300 -0.003 0.000 1.100 186 M CA -0.433 54.848 55.300 -0.031 0.000 1.042 186 M CB 0.428 33.035 32.600 0.011 0.000 1.368 186 M HN 0.356 nan 8.290 nan 0.000 0.404 187 K N 3.253 123.655 120.400 0.003 0.000 2.250 187 K HA 0.111 4.426 4.320 -0.007 0.000 0.285 187 K C 0.127 176.749 176.600 0.037 0.000 1.097 187 K CA -0.091 56.218 56.287 0.036 0.000 0.913 187 K CB 0.351 32.888 32.500 0.061 0.000 1.179 187 K HN 0.676 nan 8.250 nan 0.000 0.462 188 E N 2.252 122.472 120.200 0.033 0.000 2.012 188 E HA -0.328 4.018 4.350 -0.007 0.000 0.171 188 E C 0.437 177.057 176.600 0.033 0.000 1.512 188 E CA 0.600 57.018 56.400 0.030 0.000 0.577 188 E CB -1.677 28.040 29.700 0.028 0.000 1.034 188 E HN 0.997 nan 8.360 nan 0.000 0.293 189 G N 1.762 110.582 108.800 0.034 0.000 2.320 189 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.242 189 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.242 189 G C 0.038 174.970 174.900 0.054 0.000 1.033 189 G CA 0.510 45.633 45.100 0.038 0.000 0.620 189 G HN 0.597 nan 8.290 nan 0.000 0.517 190 E N -0.244 119.992 120.200 0.060 0.000 2.212 190 E HA 0.527 4.873 4.350 -0.007 0.000 0.270 190 E C -0.979 175.685 176.600 0.106 0.000 0.956 190 E CA -1.035 55.418 56.400 0.089 0.000 0.825 190 E CB 1.795 31.544 29.700 0.081 0.000 1.167 190 E HN 0.240 nan 8.360 nan 0.000 0.400 191 F N 1.854 121.801 119.950 -0.004 0.000 2.439 191 F HA 0.281 4.803 4.527 -0.008 0.000 0.356 191 F C 0.867 176.662 175.800 -0.008 0.000 1.161 191 F CA -0.219 57.762 58.000 -0.033 0.000 1.151 191 F CB 0.412 39.374 39.000 -0.064 0.000 1.222 191 F HN 0.583 nan 8.300 nan 0.000 0.558 192 A N 4.234 126.780 122.820 -0.457 0.000 1.930 192 A HA 0.533 4.849 4.320 -0.007 0.000 0.215 192 A C 1.323 178.497 177.584 -0.684 0.000 1.176 192 A CA 1.133 52.972 52.037 -0.330 0.000 0.632 192 A CB -0.784 18.181 19.000 -0.059 0.000 0.819 192 A HN 1.127 nan 8.150 nan 0.000 0.445 193 G N -1.566 106.425 108.800 -1.348 0.000 2.398 193 G HA2 0.385 4.340 3.960 -0.007 0.000 0.251 193 G HA3 0.385 4.340 3.960 -0.007 0.000 0.251 193 G C -0.930 173.423 174.900 -0.912 0.000 1.277 193 G CA -0.266 44.104 45.100 -1.217 0.000 0.927 193 G HN 0.975 nan 8.290 nan 0.000 0.477 194 I N -1.725 118.528 120.570 -0.527 0.000 2.892 194 I HA 0.925 5.090 4.170 -0.007 0.000 0.306 194 I C 0.242 176.177 176.117 -0.303 0.000 1.078 194 I CA -1.119 59.996 61.300 -0.308 0.000 1.032 194 I CB 2.257 40.204 38.000 -0.088 0.000 1.229 194 I HN 1.008 nan 8.210 nan 0.000 0.435 195 G N 1.122 109.765 108.800 -0.262 0.000 2.448 195 G HA2 0.775 4.731 3.960 -0.007 0.000 0.324 195 G HA3 0.775 4.731 3.960 -0.007 0.000 0.324 195 G C -0.852 173.785 174.900 -0.438 0.000 1.203 195 G CA -0.796 44.115 45.100 -0.316 0.000 0.954 195 G HN 1.122 nan 8.290 nan 0.000 0.480 196 G N -1.417 106.838 108.800 -0.908 0.000 2.684 196 G HA2 0.799 4.755 3.960 -0.007 0.000 0.290 196 G HA3 0.799 4.755 3.960 -0.007 0.000 0.290 196 G C -1.166 173.316 174.900 -0.697 0.000 1.425 196 G CA 0.015 44.532 45.100 -0.970 0.000 0.822 196 G HN 1.647 nan 8.290 nan 0.000 0.482 197 V N -2.021 117.903 119.914 0.017 0.000 2.876 197 V HA 0.824 4.940 4.120 -0.007 0.000 0.312 197 V C -1.492 174.888 176.094 0.477 0.000 1.085 197 V CA -1.125 61.336 62.300 0.267 0.000 0.945 197 V CB 2.121 33.973 31.823 0.049 0.000 1.017 197 V HN 0.524 nan 8.190 nan 0.000 0.428 198 D N 1.527 122.169 120.400 0.402 0.000 2.228 198 D HA 0.792 5.428 4.640 -0.007 0.000 0.247 198 D C -0.833 175.605 176.300 0.229 0.000 0.995 198 D CA -0.150 54.031 54.000 0.301 0.000 0.903 198 D CB 2.165 43.078 40.800 0.188 0.000 1.205 198 D HN 0.626 nan 8.370 nan 0.000 0.459 199 V N 1.135 121.208 119.914 0.265 0.000 2.638 199 V HA 0.379 4.494 4.120 -0.007 0.000 0.306 199 V C -0.078 176.157 176.094 0.236 0.000 1.052 199 V CA -0.999 61.445 62.300 0.240 0.000 0.885 199 V CB 1.821 33.858 31.823 0.358 0.000 0.999 199 V HN 0.660 nan 8.190 nan 0.000 0.424 200 S N 5.190 121.021 115.700 0.220 0.000 2.528 200 S HA 0.385 4.850 4.470 -0.007 0.000 0.277 200 S C 1.072 175.844 174.600 0.286 0.000 1.297 200 S CA -0.540 57.793 58.200 0.223 0.000 1.052 200 S CB 0.727 64.042 63.200 0.192 0.000 0.917 200 S HN 0.607 nan 8.310 nan 0.000 0.492 201 L N 2.025 123.402 121.223 0.256 0.000 2.079 201 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 201 L C 2.938 179.937 176.870 0.215 0.000 1.081 201 L CA 1.714 56.698 54.840 0.241 0.000 0.752 201 L CB -0.662 41.524 42.059 0.212 0.000 0.896 201 L HN 0.887 nan 8.230 nan 0.000 0.433 202 E N -0.162 120.169 120.200 0.219 0.000 2.097 202 E HA -0.305 4.040 4.350 -0.007 0.000 0.196 202 E C 2.102 178.821 176.600 0.197 0.000 1.000 202 E CA 1.840 58.354 56.400 0.189 0.000 0.804 202 E CB -0.170 29.642 29.700 0.188 0.000 0.740 202 E HN 0.478 nan 8.360 nan 0.000 0.454 203 Y N 0.880 121.259 120.300 0.131 0.000 2.163 203 Y HA -0.218 4.328 4.550 -0.006 0.000 0.288 203 Y C 2.236 178.218 175.900 0.137 0.000 1.136 203 Y CA 1.465 59.636 58.100 0.119 0.000 1.147 203 Y CB -0.498 38.034 38.460 0.120 0.000 0.987 203 Y HN -0.154 nan 8.280 nan 0.000 0.509 204 V N 0.733 120.738 119.914 0.152 0.000 2.252 204 V HA -0.356 3.759 4.120 -0.007 0.000 0.249 204 V C 2.226 178.337 176.094 0.028 0.000 1.056 204 V CA 2.398 64.764 62.300 0.111 0.000 1.022 204 V CB -0.910 31.054 31.823 0.235 0.000 0.641 204 V HN 0.430 nan 8.190 nan 0.000 0.445 205 D N -0.203 120.235 120.400 0.065 0.000 2.158 205 D HA -0.252 4.384 4.640 -0.007 0.000 0.197 205 D C 2.207 178.520 176.300 0.022 0.000 0.995 205 D CA 1.794 55.833 54.000 0.064 0.000 0.846 205 D CB -0.192 40.661 40.800 0.088 0.000 0.941 205 D HN 0.645 nan 8.370 nan 0.000 0.456 206 E N -0.437 119.741 120.200 -0.037 0.000 2.070 206 E HA -0.187 4.159 4.350 -0.007 0.000 0.197 206 E C 1.966 178.514 176.600 -0.087 0.000 1.004 206 E CA 1.809 58.166 56.400 -0.072 0.000 0.805 206 E CB 0.071 29.701 29.700 -0.116 0.000 0.744 206 E HN 0.246 nan 8.360 nan 0.000 0.451 207 V N 0.350 120.170 119.914 -0.158 0.000 2.591 207 V HA -0.127 3.988 4.120 -0.007 0.000 0.249 207 V C 2.335 178.557 176.094 0.213 0.000 1.053 207 V CA 1.062 63.347 62.300 -0.026 0.000 1.068 207 V CB 0.135 31.903 31.823 -0.092 0.000 0.689 207 V HN 0.181 nan 8.190 nan 0.000 0.462 208 V N -0.096 119.939 119.914 0.202 0.000 2.379 208 V HA -0.125 3.990 4.120 -0.007 0.000 0.243 208 V C 2.510 178.670 176.094 0.110 0.000 1.035 208 V CA 1.878 64.278 62.300 0.167 0.000 1.035 208 V CB -0.742 31.067 31.823 -0.023 0.000 0.673 208 V HN 0.523 nan 8.190 nan 0.000 0.457 209 S N -0.143 115.608 115.700 0.086 0.000 2.440 209 S HA -0.202 4.264 4.470 -0.007 0.000 0.240 209 S C 1.936 176.581 174.600 0.076 0.000 1.014 209 S CA 1.060 59.310 58.200 0.082 0.000 0.980 209 S CB -0.343 62.899 63.200 0.071 0.000 0.775 209 S HN 0.477 nan 8.310 nan 0.000 0.499 210 K N 1.154 121.603 120.400 0.083 0.000 2.160 210 K HA -0.057 4.259 4.320 -0.007 0.000 0.206 210 K C 0.603 177.255 176.600 0.087 0.000 1.047 210 K CA 0.580 56.916 56.287 0.081 0.000 0.930 210 K CB -0.576 31.978 32.500 0.090 0.000 0.720 210 K HN 0.293 nan 8.250 nan 0.000 0.450 211 V N 1.742 121.710 119.914 0.090 0.000 2.637 211 V HA 0.104 4.220 4.120 -0.007 0.000 0.296 211 V C 0.356 176.480 176.094 0.050 0.000 1.046 211 V CA -0.113 62.212 62.300 0.041 0.000 1.066 211 V CB 0.773 32.550 31.823 -0.077 0.000 0.968 211 V HN 0.173 nan 8.190 nan 0.000 0.483 212 R N 1.462 121.992 120.500 0.050 0.000 2.771 212 R HA 0.746 5.082 4.340 -0.007 0.000 0.274 212 R C -0.860 175.471 176.300 0.052 0.000 0.987 212 R CA -0.339 55.804 56.100 0.072 0.000 0.908 212 R CB 2.377 32.721 30.300 0.075 0.000 1.213 212 R HN 0.850 nan 8.270 nan 0.000 0.468 213 T N 1.448 116.043 114.554 0.068 0.000 2.889 213 T HA 0.461 4.806 4.350 -0.007 0.000 0.315 213 T C -0.422 174.344 174.700 0.110 0.000 1.291 213 T CA -0.275 61.832 62.100 0.011 0.000 1.028 213 T CB 0.314 69.171 68.868 -0.019 0.000 1.235 213 T HN 0.521 nan 8.240 nan 0.000 0.491 214 F N 1.239 121.205 119.950 0.027 0.000 3.239 214 F HA -0.373 4.151 4.527 -0.005 0.000 0.258 214 F C 1.582 177.401 175.800 0.033 0.000 1.467 214 F CA 1.753 59.767 58.000 0.023 0.000 1.749 214 F CB -1.079 37.932 39.000 0.018 0.000 0.557 214 F HN 0.634 nan 8.300 nan 0.000 0.354 215 D N -0.736 119.845 120.400 0.302 0.000 2.397 215 D HA 0.069 4.705 4.640 -0.007 0.000 0.262 215 D C 1.689 178.067 176.300 0.129 0.000 1.323 215 D CA 1.899 55.995 54.000 0.159 0.000 0.999 215 D CB -0.966 39.898 40.800 0.107 0.000 0.971 215 D HN 0.510 nan 8.370 nan 0.000 0.338 216 T N -0.999 113.624 114.554 0.115 0.000 3.330 216 T HA 0.426 4.772 4.350 -0.007 0.000 0.249 216 T C 0.685 175.493 174.700 0.180 0.000 0.980 216 T CA -0.604 61.558 62.100 0.103 0.000 0.920 216 T CB -0.620 68.281 68.868 0.055 0.000 1.065 216 T HN 0.131 nan 8.240 nan 0.000 0.588 217 G N 1.299 110.236 108.800 0.228 0.000 2.370 217 G HA2 0.510 4.466 3.960 -0.007 0.000 0.272 217 G HA3 0.510 4.466 3.960 -0.007 0.000 0.272 217 G C -0.623 174.458 174.900 0.302 0.000 1.208 217 G CA -0.780 44.496 45.100 0.292 0.000 0.856 217 G HN 0.558 nan 8.290 nan 0.000 0.500 218 Y N 0.588 120.913 120.300 0.041 0.000 3.072 218 Y HA 0.890 5.435 4.550 -0.008 0.000 0.314 218 Y C 0.034 175.906 175.900 -0.047 0.000 1.446 218 Y CA -2.065 56.030 58.100 -0.009 0.000 1.055 218 Y CB 0.856 39.298 38.460 -0.029 0.000 1.365 218 Y HN 0.954 nan 8.280 nan 0.000 0.657 219 A N 0.178 122.859 122.820 -0.232 0.000 2.594 219 A HA 0.723 5.039 4.320 -0.007 0.000 0.296 219 A C -1.889 175.551 177.584 -0.241 0.000 1.061 219 A CA -0.404 51.363 52.037 -0.449 0.000 0.689 219 A CB 0.837 19.530 19.000 -0.512 0.000 1.280 219 A HN 1.329 nan 8.150 nan 0.000 0.406 220 F N -0.418 119.148 119.950 -0.641 0.000 2.641 220 F HA 0.823 5.349 4.527 -0.002 0.000 0.308 220 F C -0.835 174.688 175.800 -0.462 0.000 1.105 220 F CA -1.136 56.618 58.000 -0.410 0.000 0.964 220 F CB 1.366 40.230 39.000 -0.228 0.000 1.294 220 F HN 0.540 nan 8.300 nan 0.000 0.442 221 M N 2.726 122.143 119.600 -0.305 0.000 2.471 221 M HA 0.716 5.192 4.480 -0.007 0.000 0.309 221 M C -1.241 174.959 176.300 -0.166 0.000 1.186 221 M CA -1.237 53.907 55.300 -0.260 0.000 1.008 221 M CB 2.115 34.672 32.600 -0.072 0.000 1.551 221 M HN 0.623 nan 8.290 nan 0.000 0.477 222 V N 0.763 120.565 119.914 -0.186 0.000 2.932 222 V HA 0.366 4.482 4.120 -0.007 0.000 0.307 222 V C -0.181 175.654 176.094 -0.431 0.000 1.147 222 V CA -0.475 61.688 62.300 -0.229 0.000 0.951 222 V CB 2.666 34.338 31.823 -0.252 0.000 1.031 222 V HN 1.088 nan 8.190 nan 0.000 0.426 223 S N 4.040 119.374 115.700 -0.609 0.000 2.626 223 S HA 0.097 4.562 4.470 -0.007 0.000 0.257 223 S C 1.231 175.379 174.600 -0.752 0.000 1.288 223 S CA 0.608 58.043 58.200 -1.276 0.000 0.980 223 S CB 0.345 63.085 63.200 -0.766 0.000 0.975 223 S HN 0.911 nan 8.310 nan 0.000 0.577 224 N N 0.663 119.015 118.700 -0.579 0.000 2.188 224 N HA -0.156 4.580 4.740 -0.007 0.000 0.184 224 N C 1.385 176.845 175.510 -0.083 0.000 1.018 224 N CA 1.640 54.641 53.050 -0.081 0.000 0.858 224 N CB -0.416 38.167 38.487 0.159 0.000 0.989 224 N HN 0.774 nan 8.380 nan 0.000 0.426 225 S N -0.978 114.665 115.700 -0.095 0.000 2.710 225 S HA 0.309 4.774 4.470 -0.007 0.000 0.224 225 S C 1.170 175.728 174.600 -0.070 0.000 0.948 225 S CA 0.256 58.431 58.200 -0.040 0.000 0.949 225 S CB -0.145 63.053 63.200 -0.003 0.000 0.778 225 S HN 0.485 nan 8.310 nan 0.000 0.498 226 G N 0.502 109.202 108.800 -0.166 0.000 2.143 226 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.248 226 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.248 226 G C 0.081 174.865 174.900 -0.194 0.000 0.991 226 G CA 0.043 45.022 45.100 -0.202 0.000 0.689 226 G HN 0.611 nan 8.290 nan 0.000 0.522 227 V N 0.780 120.589 119.914 -0.176 0.000 2.843 227 V HA 0.253 4.369 4.120 -0.007 0.000 0.305 227 V C 1.463 177.461 176.094 -0.161 0.000 1.065 227 V CA 0.020 62.228 62.300 -0.153 0.000 1.116 227 V CB 1.188 32.949 31.823 -0.104 0.000 0.968 227 V HN 0.335 nan 8.190 nan 0.000 0.487 228 I N 4.821 125.300 120.570 -0.151 0.000 2.471 228 I HA 0.075 4.241 4.170 -0.007 0.000 0.286 228 I C 0.917 177.020 176.117 -0.023 0.000 1.079 228 I CA 0.377 61.643 61.300 -0.058 0.000 1.398 228 I CB 0.619 38.563 38.000 -0.094 0.000 1.403 228 I HN 0.551 nan 8.210 nan 0.000 0.530 229 L N 4.848 126.100 121.223 0.048 0.000 2.575 229 L HA 0.214 4.550 4.340 -0.007 0.000 0.228 229 L C 0.575 177.504 176.870 0.099 0.000 1.075 229 L CA 0.269 55.138 54.840 0.048 0.000 0.867 229 L CB 0.146 42.236 42.059 0.053 0.000 1.097 229 L HN 0.759 nan 8.230 nan 0.000 0.485 230 S N -1.694 114.099 115.700 0.156 0.000 2.615 230 S HA 0.588 5.053 4.470 -0.007 0.000 0.269 230 S C -1.242 173.528 174.600 0.282 0.000 1.161 230 S CA -0.612 57.691 58.200 0.173 0.000 0.817 230 S CB 2.863 66.137 63.200 0.123 0.000 1.131 230 S HN 0.185 nan 8.310 nan 0.000 0.467 231 H N 0.320 119.474 119.070 0.141 0.000 3.069 231 H HA 0.276 4.825 4.556 -0.012 0.000 0.294 231 H C -3.083 172.281 175.328 0.059 0.000 1.144 231 H CA -0.790 55.351 56.048 0.154 0.000 1.579 231 H CB 1.903 31.779 29.762 0.191 0.000 2.174 231 H HN 0.418 nan 8.280 nan 0.000 0.456 232 P HA -0.108 nan 4.420 nan 0.000 0.218 232 P C 1.161 178.480 177.300 0.031 0.000 1.149 232 P CA 2.470 65.611 63.100 0.069 0.000 0.817 232 P CB 0.480 32.128 31.700 -0.087 0.000 0.785 233 T N -5.049 109.557 114.554 0.087 0.000 3.311 233 T HA 0.065 4.411 4.350 -0.007 0.000 0.239 233 T C 0.782 175.224 174.700 -0.430 0.000 0.976 233 T CA -0.015 61.942 62.100 -0.238 0.000 1.283 233 T CB -1.170 67.461 68.868 -0.396 0.000 1.113 233 T HN -0.044 nan 8.240 nan 0.000 0.392 234 H N 2.546 121.175 119.070 -0.735 0.000 3.392 234 H HA 0.310 4.855 4.556 -0.018 0.000 0.253 234 H C 0.933 175.863 175.328 -0.664 0.000 1.682 234 H CA -0.486 54.929 56.048 -1.055 0.000 1.535 234 H CB 0.413 28.735 29.762 -2.399 0.000 1.823 234 H HN 0.202 nan 8.280 nan 0.000 0.576 235 K N 1.514 121.774 120.400 -0.234 0.000 2.504 235 K HA -0.077 4.238 4.320 -0.007 0.000 0.195 235 K C 0.709 177.294 176.600 -0.026 0.000 1.036 235 K CA 0.392 56.640 56.287 -0.064 0.000 0.984 235 K CB 0.336 32.820 32.500 -0.026 0.000 0.788 235 K HN 0.665 nan 8.250 nan 0.000 0.488 236 D N 0.358 120.711 120.400 -0.078 0.000 2.097 236 D HA -0.165 4.471 4.640 -0.007 0.000 0.197 236 D C 1.679 178.057 176.300 0.129 0.000 0.984 236 D CA 0.734 54.742 54.000 0.014 0.000 0.826 236 D CB -0.140 40.656 40.800 -0.006 0.000 0.973 236 D HN 0.182 nan 8.370 nan 0.000 0.460 237 W N 1.829 123.089 121.300 -0.067 0.000 2.277 237 W HA -0.127 4.521 4.660 -0.020 0.000 0.327 237 W C 1.176 177.602 176.519 -0.157 0.000 1.284 237 W CA 0.030 57.316 57.345 -0.098 0.000 1.277 237 W CB -1.355 28.047 29.460 -0.098 0.000 1.141 237 W HN -0.040 nan 8.180 nan 0.000 0.482 238 I N 1.184 121.821 120.570 0.113 0.000 3.015 238 I HA -0.103 4.062 4.170 -0.007 0.000 0.309 238 I C 1.667 177.525 176.117 -0.432 0.000 1.229 238 I CA 1.800 63.056 61.300 -0.073 0.000 1.430 238 I CB -0.523 37.460 38.000 -0.029 0.000 1.347 238 I HN 0.444 nan 8.210 nan 0.000 0.544 239 G N 4.955 113.449 108.800 -0.510 0.000 2.234 239 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.260 239 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.260 239 G C 1.099 175.576 174.900 -0.706 0.000 0.987 239 G CA 0.338 44.824 45.100 -1.023 0.000 0.625 239 G HN 0.588 nan 8.290 nan 0.000 0.532 240 K N -0.134 120.046 120.400 -0.367 0.000 2.350 240 K HA 0.228 4.544 4.320 -0.007 0.000 0.196 240 K C 1.020 177.577 176.600 -0.072 0.000 1.084 240 K CA 0.504 56.738 56.287 -0.088 0.000 0.967 240 K CB 0.612 33.106 32.500 -0.009 0.000 0.950 240 K HN 0.389 nan 8.250 nan 0.000 0.512 241 K N 1.713 122.032 120.400 -0.134 0.000 2.267 241 K HA 0.208 4.524 4.320 -0.007 0.000 0.246 241 K C -0.786 175.647 176.600 -0.279 0.000 0.954 241 K CA -0.621 55.537 56.287 -0.215 0.000 0.824 241 K CB 1.702 33.986 32.500 -0.361 0.000 1.167 241 K HN 0.011 nan 8.250 nan 0.000 0.431 242 D N -0.444 119.779 120.400 -0.296 0.000 2.714 242 D HA 0.180 4.816 4.640 -0.007 0.000 0.278 242 D C 0.826 176.852 176.300 -0.458 0.000 1.102 242 D CA -0.814 53.006 54.000 -0.300 0.000 1.108 242 D CB 0.395 41.141 40.800 -0.090 0.000 1.444 242 D HN 0.268 nan 8.370 nan 0.000 0.568 243 L N -0.933 120.028 121.223 -0.437 0.000 2.275 243 L HA -0.116 4.220 4.340 -0.007 0.000 0.215 243 L C 1.729 178.349 176.870 -0.417 0.000 1.119 243 L CA 0.996 55.525 54.840 -0.517 0.000 0.790 243 L CB -0.560 41.188 42.059 -0.519 0.000 0.919 243 L HN 0.423 nan 8.230 nan 0.000 0.443 244 Y N -0.063 120.138 120.300 -0.165 0.000 2.293 244 Y HA -0.179 4.367 4.550 -0.007 0.000 0.291 244 Y C 1.946 177.803 175.900 -0.071 0.000 1.137 244 Y CA 0.658 58.700 58.100 -0.097 0.000 1.202 244 Y CB -0.364 38.044 38.460 -0.086 0.000 0.990 244 Y HN 0.193 nan 8.280 nan 0.000 0.537 245 D N -0.519 119.896 120.400 0.024 0.000 2.358 245 D HA -0.066 4.569 4.640 -0.007 0.000 0.241 245 D C 0.493 176.930 176.300 0.228 0.000 1.094 245 D CA 0.887 54.901 54.000 0.025 0.000 0.907 245 D CB -0.620 40.133 40.800 -0.078 0.000 0.893 245 D HN 0.415 nan 8.370 nan 0.000 0.528 246 F N -0.984 118.843 119.950 -0.205 0.000 2.698 246 F HA 0.244 4.777 4.527 0.010 0.000 0.304 246 F C 1.918 177.637 175.800 -0.134 0.000 1.108 246 F CA -0.462 57.407 58.000 -0.217 0.000 1.263 246 F CB 0.979 39.827 39.000 -0.253 0.000 1.013 246 F HN 0.062 nan 8.300 nan 0.000 0.532 247 G N 1.018 109.864 108.800 0.076 0.000 4.148 247 G HA2 -0.363 3.593 3.960 -0.007 0.000 0.221 247 G HA3 -0.363 3.593 3.960 -0.007 0.000 0.221 247 G C 0.931 175.842 174.900 0.018 0.000 1.373 247 G CA -0.109 45.010 45.100 0.031 0.000 0.940 247 G HN 0.628 nan 8.290 nan 0.000 0.610 248 G N 1.119 109.925 108.800 0.010 0.000 2.093 248 G HA2 0.307 4.262 3.960 -0.007 0.000 0.257 248 G HA3 0.307 4.262 3.960 -0.007 0.000 0.257 248 G C 0.778 175.676 174.900 -0.003 0.000 1.004 248 G CA 1.250 46.352 45.100 0.003 0.000 0.949 248 G HN 1.234 nan 8.290 nan 0.000 0.400 249 E N 1.790 121.992 120.200 0.004 0.000 2.515 249 E HA -0.144 4.202 4.350 -0.007 0.000 0.201 249 E C 1.819 178.414 176.600 -0.008 0.000 1.071 249 E CA 1.129 57.533 56.400 0.007 0.000 0.880 249 E CB 0.118 29.827 29.700 0.016 0.000 0.828 249 E HN 0.754 nan 8.360 nan 0.000 0.540 250 E N 0.858 121.051 120.200 -0.013 0.000 2.371 250 E HA -0.122 4.224 4.350 -0.007 0.000 0.194 250 E C 1.902 178.469 176.600 -0.055 0.000 1.012 250 E CA 0.224 56.614 56.400 -0.016 0.000 0.860 250 E CB -0.215 29.487 29.700 0.003 0.000 0.811 250 E HN 0.411 nan 8.360 nan 0.000 0.502 251 L N 0.654 121.829 121.223 -0.079 0.000 2.552 251 L HA 0.028 4.363 4.340 -0.007 0.000 0.227 251 L C 1.839 178.539 176.870 -0.283 0.000 1.146 251 L CA 0.700 55.442 54.840 -0.164 0.000 0.858 251 L CB -0.087 41.894 42.059 -0.129 0.000 0.969 251 L HN 0.137 nan 8.230 nan 0.000 0.451 252 E N 0.139 120.233 120.200 -0.176 0.000 2.060 252 E HA -0.129 4.216 4.350 -0.007 0.000 0.189 252 E C 1.998 178.533 176.600 -0.108 0.000 0.974 252 E CA 0.616 56.929 56.400 -0.145 0.000 0.808 252 E CB 0.234 29.975 29.700 0.068 0.000 0.768 252 E HN 0.369 nan 8.360 nan 0.000 0.453 253 K N 0.883 121.243 120.400 -0.068 0.000 2.103 253 K HA -0.134 4.182 4.320 -0.007 0.000 0.207 253 K C 2.183 178.719 176.600 -0.107 0.000 1.048 253 K CA 1.257 57.515 56.287 -0.048 0.000 0.930 253 K CB -0.180 32.310 32.500 -0.015 0.000 0.716 253 K HN 0.036 nan 8.250 nan 0.000 0.444 254 A N 1.320 124.027 122.820 -0.189 0.000 1.898 254 A HA -0.149 4.167 4.320 -0.007 0.000 0.216 254 A C 2.284 179.621 177.584 -0.412 0.000 1.181 254 A CA 1.713 53.524 52.037 -0.378 0.000 0.620 254 A CB -0.631 18.062 19.000 -0.512 0.000 0.819 254 A HN 0.187 nan 8.150 nan 0.000 0.442 255 S N -0.455 115.022 115.700 -0.370 0.000 2.374 255 S HA -0.211 4.254 4.470 -0.007 0.000 0.227 255 S C 2.130 176.637 174.600 -0.154 0.000 1.037 255 S CA 1.586 59.589 58.200 -0.329 0.000 1.024 255 S CB -0.330 62.579 63.200 -0.486 0.000 0.861 255 S HN 0.615 nan 8.310 nan 0.000 0.456 256 R N 0.784 121.232 120.500 -0.088 0.000 2.075 256 R HA -0.049 4.286 4.340 -0.007 0.000 0.232 256 R C 1.769 178.052 176.300 -0.028 0.000 1.126 256 R CA 1.476 57.561 56.100 -0.024 0.000 0.963 256 R CB -0.654 29.647 30.300 0.003 0.000 0.858 256 R HN 0.351 nan 8.270 nan 0.000 0.435 257 D N 1.201 121.574 120.400 -0.046 0.000 2.133 257 D HA -0.179 4.456 4.640 -0.007 0.000 0.195 257 D C 1.862 178.174 176.300 0.019 0.000 0.997 257 D CA 1.343 55.355 54.000 0.020 0.000 0.840 257 D CB -0.221 40.648 40.800 0.115 0.000 0.947 257 D HN 0.370 nan 8.370 nan 0.000 0.452 258 I N -1.250 119.271 120.570 -0.082 0.000 2.617 258 I HA -0.059 4.106 4.170 -0.007 0.000 0.256 258 I C 1.853 177.966 176.117 -0.006 0.000 1.167 258 I CA 1.138 62.410 61.300 -0.047 0.000 1.469 258 I CB 0.006 37.917 38.000 -0.148 0.000 1.098 258 I HN -0.179 nan 8.210 nan 0.000 0.436 259 K N 1.169 121.559 120.400 -0.016 0.000 2.288 259 K HA -0.051 4.264 4.320 -0.007 0.000 0.201 259 K C 0.938 177.558 176.600 0.033 0.000 1.048 259 K CA 1.452 57.748 56.287 0.016 0.000 0.956 259 K CB -0.173 32.336 32.500 0.015 0.000 0.746 259 K HN 0.519 nan 8.250 nan 0.000 0.461 260 N N -0.618 118.102 118.700 0.033 0.000 2.268 260 N HA 0.084 4.820 4.740 -0.007 0.000 0.204 260 N C 0.185 175.726 175.510 0.053 0.000 1.124 260 N CA 0.434 53.508 53.050 0.040 0.000 0.838 260 N CB 1.181 39.689 38.487 0.034 0.000 0.994 260 N HN 0.236 nan 8.380 nan 0.000 0.489 261 G N 0.973 109.812 108.800 0.066 0.000 2.198 261 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.260 261 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.260 261 G C -0.097 174.855 174.900 0.087 0.000 1.025 261 G CA 0.013 45.162 45.100 0.082 0.000 0.769 261 G HN 0.311 nan 8.290 nan 0.000 0.507 262 I N 0.785 121.416 120.570 0.101 0.000 2.385 262 I HA 0.587 4.753 4.170 -0.007 0.000 0.294 262 I C 1.255 177.491 176.117 0.199 0.000 0.988 262 I CA -0.098 61.270 61.300 0.113 0.000 1.265 262 I CB 1.574 39.632 38.000 0.098 0.000 1.388 262 I HN 0.151 nan 8.210 nan 0.000 0.480 263 G N 2.923 111.782 108.800 0.099 0.000 2.535 263 G HA2 0.785 4.740 3.960 -0.007 0.000 0.303 263 G HA3 0.785 4.740 3.960 -0.007 0.000 0.303 263 G C -0.328 174.361 174.900 -0.353 0.000 1.237 263 G CA -0.161 44.906 45.100 -0.055 0.000 0.986 263 G HN 0.963 nan 8.290 nan 0.000 0.494 264 G N -1.282 106.886 108.800 -1.054 0.000 2.324 264 G HA2 0.583 4.539 3.960 -0.007 0.000 0.293 264 G HA3 0.583 4.539 3.960 -0.007 0.000 0.293 264 G C -1.459 172.736 174.900 -1.175 0.000 1.297 264 G CA -0.091 44.424 45.100 -0.975 0.000 0.853 264 G HN 1.613 nan 8.290 nan 0.000 0.535 265 H N -1.723 117.084 119.070 -0.439 0.000 3.008 265 H HA 0.895 5.447 4.556 -0.007 0.000 0.354 265 H C -1.058 174.193 175.328 -0.127 0.000 1.252 265 H CA -1.242 54.580 56.048 -0.377 0.000 1.117 265 H CB 1.397 30.666 29.762 -0.823 0.000 1.857 265 H HN 0.670 nan 8.280 nan 0.000 0.547 266 L N 0.037 121.308 121.223 0.080 0.000 2.491 266 L HA 0.474 4.809 4.340 -0.007 0.000 0.254 266 L C -0.807 176.067 176.870 0.007 0.000 1.048 266 L CA -0.861 54.027 54.840 0.079 0.000 0.855 266 L CB 2.844 44.960 42.059 0.095 0.000 1.466 266 L HN 0.732 nan 8.230 nan 0.000 0.409 267 E N 0.864 121.079 120.200 0.024 0.000 2.155 267 E HA 0.451 4.796 4.350 -0.007 0.000 0.264 267 E C -0.994 175.619 176.600 0.023 0.000 0.886 267 E CA -0.278 56.131 56.400 0.014 0.000 0.752 267 E CB 2.190 31.900 29.700 0.017 0.000 1.133 267 E HN 0.664 nan 8.360 nan 0.000 0.414 268 T N -1.090 113.481 114.554 0.028 0.000 2.773 268 T HA 0.780 5.126 4.350 -0.007 0.000 0.278 268 T C -0.547 174.166 174.700 0.022 0.000 1.011 268 T CA -1.042 61.074 62.100 0.027 0.000 1.014 268 T CB 1.638 70.532 68.868 0.043 0.000 1.293 268 T HN 0.278 nan 8.240 nan 0.000 0.554 269 A N 1.120 123.944 122.820 0.007 0.000 2.293 269 A HA 0.593 4.908 4.320 -0.007 0.000 0.312 269 A C -0.696 176.875 177.584 -0.023 0.000 1.309 269 A CA -0.702 51.332 52.037 -0.004 0.000 0.839 269 A CB -0.285 18.706 19.000 -0.015 0.000 1.155 269 A HN 0.795 nan 8.150 nan 0.000 0.501 270 D N 5.077 125.482 120.400 0.008 0.000 2.502 270 D HA 0.096 4.732 4.640 -0.007 0.000 0.249 270 D C -1.041 175.223 176.300 -0.059 0.000 1.188 270 D CA -0.520 53.482 54.000 0.003 0.000 0.890 270 D CB 0.997 41.851 40.800 0.091 0.000 1.140 270 D HN 0.334 nan 8.370 nan 0.000 0.505 271 P HA -0.188 nan 4.420 nan 0.000 0.218 271 P C 1.522 178.799 177.300 -0.038 0.000 1.149 271 P CA 0.942 63.936 63.100 -0.177 0.000 0.817 271 P CB 0.189 31.646 31.700 -0.404 0.000 0.785 272 T N -0.605 113.978 114.554 0.049 0.000 2.653 272 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 272 T C 1.829 176.572 174.700 0.071 0.000 1.037 272 T CA 2.981 65.170 62.100 0.149 0.000 1.159 272 T CB -0.742 68.248 68.868 0.203 0.000 0.859 272 T HN 0.429 nan 8.240 nan 0.000 0.449 273 T N -1.898 112.680 114.554 0.039 0.000 3.246 273 T HA 0.424 4.769 4.350 -0.007 0.000 0.231 273 T C 0.951 175.653 174.700 0.003 0.000 0.986 273 T CA 0.677 62.787 62.100 0.017 0.000 1.340 273 T CB 0.039 68.918 68.868 0.019 0.000 1.063 273 T HN 0.401 nan 8.240 nan 0.000 0.427 274 G N 3.062 111.860 108.800 -0.003 0.000 2.824 274 G HA2 0.517 4.473 3.960 -0.007 0.000 0.288 274 G HA3 0.517 4.473 3.960 -0.007 0.000 0.288 274 G C -0.401 174.499 174.900 0.000 0.000 1.554 274 G CA -0.911 44.189 45.100 0.001 0.000 1.107 274 G HN 0.724 nan 8.290 nan 0.000 0.566 275 K N 0.215 120.620 120.400 0.008 0.000 2.386 275 K HA 0.519 4.834 4.320 -0.007 0.000 0.249 275 K C 0.260 176.868 176.600 0.014 0.000 1.055 275 K CA -0.398 55.894 56.287 0.007 0.000 0.930 275 K CB -0.089 32.415 32.500 0.007 0.000 1.230 275 K HN 0.407 nan 8.250 nan 0.000 0.507 276 T N -1.674 112.887 114.554 0.012 0.000 2.882 276 T HA 0.446 4.792 4.350 -0.007 0.000 0.287 276 T C 0.380 175.094 174.700 0.024 0.000 0.992 276 T CA -0.905 61.205 62.100 0.016 0.000 1.076 276 T CB 1.020 69.894 68.868 0.011 0.000 0.961 276 T HN 0.523 nan 8.240 nan 0.000 0.490 277 V N 0.010 119.944 119.914 0.035 0.000 3.113 277 V HA 0.721 4.836 4.120 -0.007 0.000 0.316 277 V C -0.528 175.579 176.094 0.022 0.000 1.125 277 V CA -1.563 60.761 62.300 0.041 0.000 1.026 277 V CB 1.593 33.465 31.823 0.082 0.000 1.080 277 V HN 0.952 nan 8.190 nan 0.000 0.444 278 I N 2.391 122.966 120.570 0.010 0.000 2.328 278 I HA 0.374 4.540 4.170 -0.007 0.000 0.287 278 I C -0.520 175.579 176.117 -0.031 0.000 1.012 278 I CA -0.334 60.928 61.300 -0.063 0.000 1.195 278 I CB 1.328 39.246 38.000 -0.137 0.000 1.350 278 I HN 0.420 nan 8.210 nan 0.000 0.464 279 L N 6.542 127.743 121.223 -0.037 0.000 2.281 279 L HA 0.328 4.664 4.340 -0.007 0.000 0.285 279 L C -0.766 176.083 176.870 -0.035 0.000 1.074 279 L CA -0.125 54.742 54.840 0.045 0.000 0.817 279 L CB 0.443 42.574 42.059 0.120 0.000 1.168 279 L HN 0.473 nan 8.230 nan 0.000 0.434 280 F N 3.919 123.896 119.950 0.046 0.000 2.311 280 F HA 0.271 4.792 4.527 -0.010 0.000 0.371 280 F C 0.021 175.813 175.800 -0.013 0.000 1.083 280 F CA -0.750 57.259 58.000 0.015 0.000 1.113 280 F CB 0.498 39.507 39.000 0.016 0.000 1.349 280 F HN 0.301 nan 8.300 nan 0.000 0.470 281 Y N 0.400 120.753 120.300 0.088 0.000 2.326 281 Y HA 0.720 5.265 4.550 -0.009 0.000 0.337 281 Y C -0.311 175.638 175.900 0.081 0.000 1.023 281 Y CA -0.984 57.122 58.100 0.011 0.000 1.143 281 Y CB 0.771 39.179 38.460 -0.086 0.000 1.183 281 Y HN 0.286 nan 8.280 nan 0.000 0.485 282 E N 5.327 125.647 120.200 0.200 0.000 2.238 282 E HA 0.357 4.703 4.350 -0.007 0.000 0.267 282 E C -2.821 173.896 176.600 0.194 0.000 0.887 282 E CA -2.477 54.018 56.400 0.159 0.000 0.769 282 E CB 2.215 32.007 29.700 0.153 0.000 1.187 282 E HN 0.482 nan 8.360 nan 0.000 0.416 283 P HA 0.065 nan 4.420 nan 0.000 0.271 283 P C -0.229 177.157 177.300 0.144 0.000 1.216 283 P CA -0.245 62.946 63.100 0.152 0.000 0.776 283 P CB 0.716 32.488 31.700 0.119 0.000 0.881 284 V N 3.850 123.864 119.914 0.166 0.000 2.350 284 V HA 0.074 4.189 4.120 -0.007 0.000 0.276 284 V C 2.027 178.183 176.094 0.103 0.000 1.028 284 V CA -0.129 62.261 62.300 0.148 0.000 0.860 284 V CB 0.572 32.514 31.823 0.197 0.000 0.990 284 V HN 0.704 nan 8.190 nan 0.000 0.453 285 E N 3.560 123.804 120.200 0.074 0.000 2.097 285 E HA -0.204 4.142 4.350 -0.007 0.000 0.196 285 E C 1.138 177.756 176.600 0.030 0.000 1.000 285 E CA 1.672 58.102 56.400 0.051 0.000 0.804 285 E CB 0.113 29.836 29.700 0.039 0.000 0.740 285 E HN 0.798 nan 8.360 nan 0.000 0.454 286 T N -2.118 112.443 114.554 0.012 0.000 2.727 286 T HA 0.448 4.794 4.350 -0.007 0.000 0.295 286 T C 0.837 175.461 174.700 -0.127 0.000 0.915 286 T CA 0.102 62.187 62.100 -0.025 0.000 1.066 286 T CB 1.058 69.933 68.868 0.012 0.000 0.891 286 T HN 0.375 nan 8.240 nan 0.000 0.516 287 G N 3.268 112.007 108.800 -0.102 0.000 2.194 287 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.236 287 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.236 287 G C 0.138 175.088 174.900 0.083 0.000 0.987 287 G CA -0.044 44.968 45.100 -0.147 0.000 0.635 287 G HN 0.984 nan 8.290 nan 0.000 0.520 288 D N -0.488 119.971 120.400 0.098 0.000 2.697 288 D HA -0.150 4.485 4.640 -0.007 0.000 0.235 288 D C 0.633 177.142 176.300 0.349 0.000 1.167 288 D CA 1.279 55.385 54.000 0.178 0.000 0.656 288 D CB -1.349 39.529 40.800 0.130 0.000 1.025 288 D HN 0.615 nan 8.370 nan 0.000 0.419 289 F N -0.289 119.685 119.950 0.039 0.000 2.348 289 F HA 0.542 5.065 4.527 -0.006 0.000 0.308 289 F C 1.200 177.024 175.800 0.039 0.000 1.175 289 F CA -0.822 57.197 58.000 0.031 0.000 1.080 289 F CB 0.840 39.867 39.000 0.046 0.000 1.341 289 F HN 0.061 nan 8.300 nan 0.000 0.518 290 A N 1.230 124.152 122.820 0.170 0.000 2.398 290 A HA 0.523 4.838 4.320 -0.007 0.000 0.301 290 A C -1.752 175.859 177.584 0.044 0.000 1.041 290 A CA -0.421 51.675 52.037 0.099 0.000 0.711 290 A CB 0.879 19.882 19.000 0.005 0.000 1.240 290 A HN 0.575 nan 8.150 nan 0.000 0.420 291 F N 3.216 123.122 119.950 -0.073 0.000 2.404 291 F HA 0.602 5.126 4.527 -0.004 0.000 0.345 291 F C -0.519 175.148 175.800 -0.222 0.000 1.110 291 F CA -0.265 57.623 58.000 -0.188 0.000 1.130 291 F CB 1.388 40.322 39.000 -0.110 0.000 1.129 291 F HN 0.321 nan 8.300 nan 0.000 0.500 292 V N 7.882 127.181 119.914 -1.025 0.000 2.378 292 V HA 0.273 4.389 4.120 -0.007 0.000 0.288 292 V C -0.105 175.459 176.094 -0.882 0.000 1.016 292 V CA -0.927 60.873 62.300 -0.833 0.000 0.840 292 V CB 1.410 32.538 31.823 -1.157 0.000 0.994 292 V HN 0.667 nan 8.190 nan 0.000 0.431 293 L N 5.276 126.260 121.223 -0.398 0.000 2.313 293 L HA 0.372 4.707 4.340 -0.007 0.000 0.282 293 L C -0.350 176.469 176.870 -0.086 0.000 1.092 293 L CA -0.263 54.452 54.840 -0.208 0.000 0.831 293 L CB 1.502 43.582 42.059 0.036 0.000 1.159 293 L HN 0.448 nan 8.230 nan 0.000 0.442 294 V N 5.677 125.445 119.914 -0.242 0.000 2.364 294 V HA 0.197 4.313 4.120 -0.007 0.000 0.272 294 V C 0.128 176.239 176.094 0.027 0.000 1.036 294 V CA -0.528 61.672 62.300 -0.167 0.000 0.880 294 V CB 1.427 32.901 31.823 -0.581 0.000 0.991 294 V HN 0.402 nan 8.190 nan 0.000 0.460 295 V N 7.602 127.604 119.914 0.147 0.000 2.293 295 V HA 0.319 4.435 4.120 -0.007 0.000 0.275 295 V C -2.336 173.801 176.094 0.072 0.000 1.021 295 V CA -2.146 60.261 62.300 0.179 0.000 0.815 295 V CB 1.378 33.358 31.823 0.261 0.000 1.025 295 V HN 0.684 nan 8.190 nan 0.000 0.448 296 P HA -0.016 nan 4.420 nan 0.000 0.263 296 P C 0.651 177.918 177.300 -0.055 0.000 1.175 296 P CA 0.050 63.166 63.100 0.026 0.000 0.761 296 P CB 0.649 32.374 31.700 0.042 0.000 0.794 297 K N 3.701 124.080 120.400 -0.034 0.000 2.519 297 K HA -0.176 4.139 4.320 -0.007 0.000 0.196 297 K C 1.153 177.705 176.600 -0.080 0.000 1.041 297 K CA 1.494 57.751 56.287 -0.049 0.000 0.954 297 K CB -0.169 32.323 32.500 -0.013 0.000 0.774 297 K HN 0.538 nan 8.250 nan 0.000 0.480 298 E N -1.391 118.750 120.200 -0.098 0.000 2.175 298 E HA 0.032 4.377 4.350 -0.007 0.000 0.195 298 E C 0.342 176.884 176.600 -0.097 0.000 0.934 298 E CA 0.012 56.366 56.400 -0.076 0.000 0.870 298 E CB -0.070 29.604 29.700 -0.044 0.000 0.838 298 E HN 0.017 nan 8.360 nan 0.000 0.474 299 E N -0.347 119.766 120.200 -0.145 0.000 3.696 299 E HA -0.260 4.086 4.350 -0.007 0.000 0.252 299 E C 1.488 177.768 176.600 -0.533 0.000 1.209 299 E CA 1.911 58.140 56.400 -0.286 0.000 2.005 299 E CB -1.522 28.055 29.700 -0.205 0.000 1.760 299 E HN 0.198 nan 8.360 nan 0.000 0.371 300 M N 0.778 120.108 119.600 -0.451 0.000 2.117 300 M HA -0.002 4.473 4.480 -0.007 0.000 0.262 300 M C 2.603 178.795 176.300 -0.180 0.000 1.065 300 M CA 1.496 56.548 55.300 -0.414 0.000 1.114 300 M CB -0.803 31.685 32.600 -0.186 0.000 1.361 300 M HN 0.332 nan 8.290 nan 0.000 0.408 301 L N -0.671 120.491 121.223 -0.101 0.000 2.275 301 L HA -0.118 4.217 4.340 -0.007 0.000 0.215 301 L C 2.450 179.298 176.870 -0.037 0.000 1.119 301 L CA 0.545 55.364 54.840 -0.034 0.000 0.790 301 L CB -1.144 40.903 42.059 -0.021 0.000 0.919 301 L HN 0.274 nan 8.230 nan 0.000 0.443 302 A N 0.361 123.133 122.820 -0.081 0.000 1.883 302 A HA -0.257 4.059 4.320 -0.007 0.000 0.269 302 A C 1.800 179.390 177.584 0.011 0.000 2.559 302 A CA 3.035 55.045 52.037 -0.045 0.000 0.908 302 A CB -1.323 17.628 19.000 -0.083 0.000 0.807 302 A HN 0.583 nan 8.150 nan 0.000 0.505 303 G N -4.736 104.089 108.800 0.041 0.000 1.732 303 G HA2 0.017 3.973 3.960 -0.007 0.000 0.054 303 G HA3 0.017 3.973 3.960 -0.007 0.000 0.054 303 G C 0.830 175.781 174.900 0.085 0.000 0.951 303 G CA 0.720 45.846 45.100 0.044 0.000 1.146 303 G HN 1.064 nan 8.290 nan 0.000 0.353 304 V N 2.658 122.614 119.914 0.071 0.000 2.720 304 V HA 0.106 4.222 4.120 -0.007 0.000 0.256 304 V C 3.167 179.294 176.094 0.055 0.000 1.082 304 V CA 3.172 65.520 62.300 0.079 0.000 1.101 304 V CB -0.755 31.116 31.823 0.080 0.000 0.693 304 V HN 1.018 nan 8.190 nan 0.000 0.479 305 A N -0.365 122.480 122.820 0.041 0.000 1.854 305 A HA -0.192 4.123 4.320 -0.007 0.000 0.214 305 A C 2.097 179.702 177.584 0.035 0.000 1.192 305 A CA 1.615 53.671 52.037 0.031 0.000 0.611 305 A CB -0.625 18.387 19.000 0.021 0.000 0.832 305 A HN 0.466 nan 8.150 nan 0.000 0.442 306 D N 0.296 120.722 120.400 0.043 0.000 2.160 306 D HA -0.194 4.441 4.640 -0.007 0.000 0.189 306 D C 1.993 178.320 176.300 0.044 0.000 1.003 306 D CA 1.618 55.646 54.000 0.046 0.000 0.846 306 D CB -0.424 40.414 40.800 0.063 0.000 0.949 306 D HN 0.425 nan 8.370 nan 0.000 0.446 307 L N 0.113 121.368 121.223 0.054 0.000 2.043 307 L HA -0.222 4.113 4.340 -0.007 0.000 0.212 307 L C 2.635 179.527 176.870 0.038 0.000 1.075 307 L CA 0.981 55.850 54.840 0.049 0.000 0.752 307 L CB -0.431 41.664 42.059 0.061 0.000 0.891 307 L HN -0.014 nan 8.230 nan 0.000 0.432 308 R N 0.399 120.921 120.500 0.036 0.000 2.154 308 R HA -0.186 4.150 4.340 -0.007 0.000 0.236 308 R C 1.248 177.562 176.300 0.023 0.000 1.121 308 R CA 1.520 57.636 56.100 0.027 0.000 0.915 308 R CB -0.278 30.036 30.300 0.024 0.000 0.856 308 R HN 0.206 nan 8.270 nan 0.000 0.431 309 E N 0.000 120.214 120.200 0.024 0.000 2.725 309 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 309 E CA 0.000 56.413 56.400 0.021 0.000 0.976 309 E CB 0.000 29.711 29.700 0.019 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440