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 2ccs_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYETLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.624 176.600 0.040 0.000 1.382 16 E CA 0.000 56.417 56.400 0.028 0.000 0.976 16 E CB 0.000 29.707 29.700 0.012 0.000 0.812 17 V N 2.850 122.772 119.914 0.014 0.000 2.350 17 V HA 0.570 4.689 4.120 -0.000 0.000 0.285 17 V C -0.646 175.426 176.094 -0.035 0.000 1.014 17 V CA -0.625 61.683 62.300 0.013 0.000 0.831 17 V CB 0.941 32.761 31.823 -0.004 0.000 1.000 17 V HN 0.505 nan 8.190 nan 0.000 0.433 18 E N 2.327 122.514 120.200 -0.022 0.000 2.266 18 E HA 0.531 4.880 4.350 -0.000 0.000 0.277 18 E C -0.524 175.912 176.600 -0.273 0.000 1.018 18 E CA -0.420 55.867 56.400 -0.187 0.000 0.840 18 E CB 1.668 31.265 29.700 -0.172 0.000 1.082 18 E HN 0.619 nan 8.360 nan 0.000 0.395 19 T N 3.056 117.312 114.554 -0.497 0.000 2.797 19 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 19 T C -0.954 173.272 174.700 -0.790 0.000 0.991 19 T CA -0.522 61.298 62.100 -0.468 0.000 0.979 19 T CB 0.264 68.948 68.868 -0.306 0.000 0.943 19 T HN 0.195 nan 8.240 nan 0.000 0.444 20 F N 1.119 120.624 119.950 -0.741 0.000 2.561 20 F HA 0.708 5.235 4.527 -0.000 0.000 0.321 20 F C 0.399 175.727 175.800 -0.787 0.000 1.065 20 F CA -1.395 56.099 58.000 -0.844 0.000 0.934 20 F CB 1.323 39.492 39.000 -1.385 0.000 1.215 20 F HN 0.591 nan 8.300 nan 0.000 0.471 21 A N 1.956 124.634 122.820 -0.236 0.000 2.328 21 A HA 0.591 4.911 4.320 -0.000 0.000 0.284 21 A C -0.793 176.828 177.584 0.062 0.000 1.160 21 A CA -0.396 51.580 52.037 -0.102 0.000 0.818 21 A CB -0.192 18.806 19.000 -0.004 0.000 1.087 21 A HN 0.508 nan 8.150 nan 0.000 0.504 22 F N 1.146 121.265 119.950 0.282 0.000 2.602 22 F HA 0.058 4.585 4.527 -0.000 0.000 0.367 22 F C 1.460 177.369 175.800 0.181 0.000 1.126 22 F CA 0.886 59.084 58.000 0.330 0.000 1.321 22 F CB 0.403 39.545 39.000 0.236 0.000 1.094 22 F HN 0.623 nan 8.300 nan 0.000 0.594 23 Q N 1.661 121.683 119.800 0.371 0.000 2.386 23 Q HA 0.128 4.468 4.340 -0.000 0.000 0.282 23 Q C 1.304 177.400 176.000 0.160 0.000 1.050 23 Q CA 0.243 56.171 55.803 0.210 0.000 0.918 23 Q CB 0.690 29.524 28.738 0.161 0.000 1.266 23 Q HN 0.858 nan 8.270 nan 0.000 0.423 24 A N 3.091 125.971 122.820 0.100 0.000 1.915 24 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 24 A C 1.680 179.273 177.584 0.015 0.000 1.198 24 A CA 2.264 54.335 52.037 0.056 0.000 0.647 24 A CB -0.417 18.604 19.000 0.036 0.000 0.825 24 A HN 0.854 nan 8.150 nan 0.000 0.456 25 E N -0.607 119.596 120.200 0.005 0.000 2.106 25 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 25 E C 1.712 178.257 176.600 -0.092 0.000 0.984 25 E CA 1.130 57.508 56.400 -0.035 0.000 0.806 25 E CB -0.302 29.383 29.700 -0.025 0.000 0.750 25 E HN 0.629 nan 8.360 nan 0.000 0.458 26 I N 0.740 121.249 120.570 -0.101 0.000 2.286 26 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 26 I C 2.156 178.076 176.117 -0.329 0.000 1.104 26 I CA 1.083 62.219 61.300 -0.274 0.000 1.397 26 I CB -0.758 37.126 38.000 -0.194 0.000 1.072 26 I HN 0.058 nan 8.210 nan 0.000 0.417 27 A N -0.285 122.445 122.820 -0.150 0.000 1.908 27 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 27 A C 2.276 179.771 177.584 -0.148 0.000 1.181 27 A CA 1.917 53.872 52.037 -0.136 0.000 0.627 27 A CB -0.669 18.350 19.000 0.031 0.000 0.818 27 A HN 0.519 nan 8.150 nan 0.000 0.445 28 Q N -1.347 118.387 119.800 -0.111 0.000 2.083 28 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 28 Q C 2.079 178.012 176.000 -0.112 0.000 0.969 28 Q CA 1.128 56.877 55.803 -0.090 0.000 0.838 28 Q CB -0.283 28.414 28.738 -0.068 0.000 0.900 28 Q HN 0.576 nan 8.270 nan 0.000 0.436 29 L N 0.462 121.597 121.223 -0.146 0.000 2.013 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 29 L C 2.034 178.826 176.870 -0.130 0.000 1.073 29 L CA 1.893 56.656 54.840 -0.129 0.000 0.753 29 L CB -0.292 41.648 42.059 -0.198 0.000 0.890 29 L HN 0.263 nan 8.230 nan 0.000 0.432 30 M N -1.766 117.692 119.600 -0.236 0.000 2.132 30 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 30 M C 2.315 178.532 176.300 -0.138 0.000 1.065 30 M CA 1.699 56.857 55.300 -0.237 0.000 1.122 30 M CB -0.324 31.994 32.600 -0.469 0.000 1.365 30 M HN 0.224 nan 8.290 nan 0.000 0.411 31 S N 1.027 116.653 115.700 -0.122 0.000 2.368 31 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 31 S C 1.801 176.380 174.600 -0.035 0.000 1.030 31 S CA 1.152 59.313 58.200 -0.064 0.000 0.999 31 S CB -0.403 62.765 63.200 -0.053 0.000 0.844 31 S HN 0.428 nan 8.310 nan 0.000 0.459 32 L N 1.206 122.403 121.223 -0.045 0.000 2.012 32 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 32 L C 2.004 178.872 176.870 -0.003 0.000 1.073 32 L CA 1.527 56.347 54.840 -0.033 0.000 0.748 32 L CB -0.294 41.727 42.059 -0.063 0.000 0.891 32 L HN 0.290 nan 8.230 nan 0.000 0.431 33 I N -0.339 120.240 120.570 0.015 0.000 2.226 33 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 33 I C 2.281 178.434 176.117 0.059 0.000 1.100 33 I CA 1.591 62.920 61.300 0.049 0.000 1.374 33 I CB -0.163 37.886 38.000 0.082 0.000 1.057 33 I HN 0.272 nan 8.210 nan 0.000 0.413 34 I N 0.300 120.898 120.570 0.047 0.000 2.500 34 I HA -0.192 3.978 4.170 -0.000 0.000 0.252 34 I C 1.825 177.981 176.117 0.065 0.000 1.142 34 I CA 1.049 62.387 61.300 0.063 0.000 1.451 34 I CB -0.210 37.819 38.000 0.048 0.000 1.093 34 I HN 0.279 nan 8.210 nan 0.000 0.430 35 N N -0.483 118.248 118.700 0.052 0.000 2.368 35 N HA 0.061 4.801 4.740 -0.000 0.000 0.178 35 N C 0.377 175.940 175.510 0.089 0.000 1.076 35 N CA 0.341 53.429 53.050 0.063 0.000 0.889 35 N CB 0.305 38.815 38.487 0.039 0.000 1.040 35 N HN 0.128 nan 8.380 nan 0.000 0.463 36 T N 1.822 116.426 114.554 0.083 0.000 2.870 36 T HA 0.080 4.429 4.350 -0.000 0.000 0.300 36 T C -0.139 174.676 174.700 0.190 0.000 0.989 36 T CA -0.273 61.896 62.100 0.115 0.000 1.139 36 T CB 0.337 69.241 68.868 0.059 0.000 0.920 36 T HN 0.010 nan 8.240 nan 0.000 0.537 37 F N 4.985 124.994 119.950 0.098 0.000 2.467 37 F HA 0.436 4.963 4.527 0.000 0.000 0.362 37 F C -0.616 175.301 175.800 0.196 0.000 1.090 37 F CA -0.883 57.184 58.000 0.113 0.000 1.202 37 F CB 0.121 39.163 39.000 0.070 0.000 1.113 37 F HN 0.576 nan 8.300 nan 0.000 0.541 38 Y N 4.873 124.778 120.300 -0.657 0.000 2.264 38 Y HA 0.200 4.750 4.550 -0.001 0.000 0.321 38 Y C -0.103 175.528 175.900 -0.449 0.000 1.199 38 Y CA -0.570 57.272 58.100 -0.431 0.000 1.175 38 Y CB 0.930 39.307 38.460 -0.138 0.000 1.213 38 Y HN 0.550 nan 8.280 nan 0.000 0.414 39 S N 2.959 118.087 115.700 -0.954 0.000 2.436 39 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 39 S C 1.032 175.335 174.600 -0.495 0.000 1.014 39 S CA 0.812 58.638 58.200 -0.623 0.000 0.950 39 S CB -0.163 62.778 63.200 -0.431 0.000 0.784 39 S HN 0.749 nan 8.310 nan 0.000 0.504 40 N N 1.459 119.655 118.700 -0.839 0.000 3.111 40 N HA 0.058 4.798 4.740 -0.000 0.000 0.302 40 N C 0.713 176.151 175.510 -0.120 0.000 1.317 40 N CA -0.092 52.692 53.050 -0.443 0.000 1.151 40 N CB 0.002 38.229 38.487 -0.432 0.000 1.456 40 N HN 0.300 nan 8.380 nan 0.000 0.547 41 K N 0.374 120.765 120.400 -0.016 0.000 2.280 41 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 41 K C 1.680 178.386 176.600 0.178 0.000 1.047 41 K CA 1.095 57.466 56.287 0.139 0.000 0.942 41 K CB 0.094 32.663 32.500 0.115 0.000 0.739 41 K HN 0.574 nan 8.250 nan 0.000 0.457 42 E N 1.564 121.865 120.200 0.169 0.000 2.333 42 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 42 E C 1.727 178.248 176.600 -0.132 0.000 1.007 42 E CA 1.085 57.545 56.400 0.101 0.000 0.845 42 E CB -0.622 29.229 29.700 0.250 0.000 0.766 42 E HN 0.439 nan 8.360 nan 0.000 0.507 43 I N 0.308 120.828 120.570 -0.083 0.000 2.850 43 I HA -0.153 4.017 4.170 -0.000 0.000 0.266 43 I C 2.203 178.173 176.117 -0.245 0.000 1.257 43 I CA 0.775 61.937 61.300 -0.231 0.000 1.465 43 I CB -1.121 36.782 38.000 -0.162 0.000 1.091 43 I HN 0.180 nan 8.210 nan 0.000 0.467 44 F N 0.559 120.398 119.950 -0.185 0.000 2.202 44 F HA -0.103 4.425 4.527 0.001 0.000 0.301 44 F C 1.906 177.590 175.800 -0.194 0.000 1.082 44 F CA 1.303 59.179 58.000 -0.206 0.000 1.313 44 F CB -1.081 37.761 39.000 -0.264 0.000 1.024 44 F HN 0.187 nan 8.300 nan 0.000 0.495 45 L N 1.254 121.519 121.223 -1.596 0.000 2.072 45 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 45 L C 2.823 179.396 176.870 -0.496 0.000 1.079 45 L CA 1.703 55.823 54.840 -1.201 0.000 0.752 45 L CB -0.939 40.419 42.059 -1.167 0.000 0.906 45 L HN 0.303 nan 8.230 nan 0.000 0.436 46 R N -0.599 119.663 120.500 -0.396 0.000 2.083 46 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 46 R C 1.950 178.142 176.300 -0.181 0.000 1.137 46 R CA 1.674 57.639 56.100 -0.225 0.000 0.951 46 R CB -0.232 29.932 30.300 -0.227 0.000 0.851 46 R HN 0.370 nan 8.270 nan 0.000 0.434 47 E N 0.924 121.010 120.200 -0.191 0.000 2.110 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 47 E C 2.158 178.701 176.600 -0.095 0.000 0.988 47 E CA 1.096 57.422 56.400 -0.124 0.000 0.804 47 E CB -0.245 29.392 29.700 -0.106 0.000 0.745 47 E HN 0.451 nan 8.360 nan 0.000 0.458 48 L N 0.264 121.422 121.223 -0.108 0.000 2.093 48 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 48 L C 2.537 179.361 176.870 -0.075 0.000 1.085 48 L CA 0.760 55.560 54.840 -0.066 0.000 0.755 48 L CB -0.351 41.685 42.059 -0.039 0.000 0.904 48 L HN 0.064 nan 8.230 nan 0.000 0.435 49 I N -0.615 119.895 120.570 -0.100 0.000 2.394 49 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 49 I C 2.818 178.906 176.117 -0.049 0.000 1.136 49 I CA 1.351 62.606 61.300 -0.075 0.000 1.425 49 I CB -0.166 37.785 38.000 -0.080 0.000 1.079 49 I HN 0.277 nan 8.210 nan 0.000 0.425 50 S N 1.084 116.751 115.700 -0.055 0.000 2.406 50 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 50 S C 1.840 176.418 174.600 -0.038 0.000 1.020 50 S CA 1.227 59.406 58.200 -0.035 0.000 0.965 50 S CB -0.243 62.931 63.200 -0.044 0.000 0.798 50 S HN 0.377 nan 8.310 nan 0.000 0.488 51 N N 1.636 120.305 118.700 -0.051 0.000 2.120 51 N HA 0.014 4.753 4.740 -0.000 0.000 0.188 51 N C 1.957 177.425 175.510 -0.070 0.000 1.024 51 N CA 1.509 54.525 53.050 -0.058 0.000 0.852 51 N CB -0.825 37.628 38.487 -0.057 0.000 1.003 51 N HN 0.425 nan 8.380 nan 0.000 0.424 52 S N 0.103 115.758 115.700 -0.075 0.000 2.356 52 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 52 S C 2.083 176.610 174.600 -0.122 0.000 1.032 52 S CA 1.183 59.321 58.200 -0.103 0.000 1.005 52 S CB -0.443 62.695 63.200 -0.104 0.000 0.867 52 S HN 0.408 nan 8.310 nan 0.000 0.449 53 S N 1.541 117.205 115.700 -0.059 0.000 2.365 53 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 53 S C 1.481 176.086 174.600 0.008 0.000 1.039 53 S CA 1.686 59.894 58.200 0.012 0.000 1.033 53 S CB -0.656 62.628 63.200 0.141 0.000 0.887 53 S HN 0.406 nan 8.310 nan 0.000 0.447 54 D N 1.402 121.796 120.400 -0.010 0.000 2.123 54 D HA -0.036 4.604 4.640 -0.000 0.000 0.196 54 D C 2.241 178.518 176.300 -0.039 0.000 0.992 54 D CA 1.411 55.403 54.000 -0.014 0.000 0.833 54 D CB -0.756 40.027 40.800 -0.029 0.000 0.954 54 D HN 0.525 nan 8.370 nan 0.000 0.455 55 A N 0.415 123.190 122.820 -0.074 0.000 1.930 55 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 55 A C 2.377 179.892 177.584 -0.115 0.000 1.175 55 A CA 0.802 52.789 52.037 -0.085 0.000 0.627 55 A CB -0.669 18.273 19.000 -0.096 0.000 0.815 55 A HN 0.193 nan 8.150 nan 0.000 0.443 56 L N -0.584 120.513 121.223 -0.210 0.000 2.056 56 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 56 L C 2.036 178.829 176.870 -0.128 0.000 1.078 56 L CA 1.297 55.922 54.840 -0.359 0.000 0.749 56 L CB -0.578 40.865 42.059 -1.027 0.000 0.901 56 L HN 0.244 nan 8.230 nan 0.000 0.433 57 D N 0.297 120.710 120.400 0.021 0.000 2.149 57 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 57 D C 2.197 178.560 176.300 0.103 0.000 0.990 57 D CA 1.246 55.335 54.000 0.147 0.000 0.839 57 D CB -0.006 40.863 40.800 0.114 0.000 0.948 57 D HN 0.275 nan 8.370 nan 0.000 0.460 58 K N -0.097 120.329 120.400 0.044 0.000 2.031 58 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 58 K C 2.095 178.740 176.600 0.076 0.000 1.049 58 K CA 0.344 56.669 56.287 0.064 0.000 0.939 58 K CB -0.099 32.416 32.500 0.025 0.000 0.717 58 K HN 0.022 nan 8.250 nan 0.000 0.438 59 I N 1.752 122.330 120.570 0.013 0.000 2.208 59 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 59 I C 2.327 178.463 176.117 0.032 0.000 1.097 59 I CA 1.421 62.717 61.300 -0.006 0.000 1.363 59 I CB -0.186 37.779 38.000 -0.058 0.000 1.051 59 I HN 0.059 nan 8.210 nan 0.000 0.413 60 R N -1.017 119.525 120.500 0.071 0.000 2.080 60 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 60 R C 2.507 178.870 176.300 0.105 0.000 1.137 60 R CA 2.214 58.375 56.100 0.101 0.000 0.943 60 R CB -0.742 29.659 30.300 0.169 0.000 0.846 60 R HN 0.442 nan 8.270 nan 0.000 0.431 61 Y N 1.605 121.921 120.300 0.027 0.000 2.128 61 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 61 Y C 1.948 177.854 175.900 0.010 0.000 1.154 61 Y CA 2.067 60.179 58.100 0.019 0.000 1.149 61 Y CB -0.124 38.347 38.460 0.018 0.000 0.976 61 Y HN 0.209 nan 8.280 nan 0.000 0.505 62 E N -1.124 119.105 120.200 0.048 0.000 2.110 62 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 62 E C 2.130 178.676 176.600 -0.090 0.000 0.988 62 E CA 1.857 58.236 56.400 -0.034 0.000 0.804 62 E CB -0.267 29.450 29.700 0.028 0.000 0.745 62 E HN 0.643 nan 8.360 nan 0.000 0.458 63 T N -0.456 114.061 114.554 -0.061 0.000 2.962 63 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 63 T C 1.985 176.635 174.700 -0.083 0.000 1.088 63 T CA 0.417 62.483 62.100 -0.058 0.000 1.127 63 T CB -0.342 68.509 68.868 -0.029 0.000 0.883 63 T HN 0.065 nan 8.240 nan 0.000 0.493 64 L N 1.781 122.924 121.223 -0.133 0.000 2.129 64 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 64 L C 3.029 179.815 176.870 -0.141 0.000 1.087 64 L CA 1.861 56.612 54.840 -0.148 0.000 0.757 64 L CB -1.065 40.856 42.059 -0.230 0.000 0.896 64 L HN 0.577 nan 8.230 nan 0.000 0.434 65 T N -6.070 108.386 114.554 -0.163 0.000 2.990 65 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 65 T C 0.396 175.052 174.700 -0.073 0.000 1.041 65 T CA -0.171 61.859 62.100 -0.116 0.000 1.010 65 T CB 0.316 69.106 68.868 -0.130 0.000 1.003 65 T HN 0.029 nan 8.240 nan 0.000 0.499 66 D N 1.962 122.321 120.400 -0.067 0.000 2.364 66 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 66 D C -2.168 174.109 176.300 -0.038 0.000 1.282 66 D CA -2.287 51.687 54.000 -0.042 0.000 0.927 66 D CB 2.037 42.818 40.800 -0.032 0.000 1.267 66 D HN -0.065 nan 8.370 nan 0.000 0.531 67 P HA -0.115 nan 4.420 nan 0.000 0.225 67 P C 1.259 178.546 177.300 -0.022 0.000 1.148 67 P CA 0.614 63.698 63.100 -0.027 0.000 0.779 67 P CB 0.140 31.826 31.700 -0.024 0.000 0.780 68 S N 0.203 115.891 115.700 -0.019 0.000 2.442 68 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 68 S C 1.735 176.325 174.600 -0.017 0.000 1.007 68 S CA 0.620 58.811 58.200 -0.015 0.000 0.965 68 S CB -0.893 62.301 63.200 -0.010 0.000 0.773 68 S HN 0.109 nan 8.310 nan 0.000 0.504 69 K N 1.195 121.582 120.400 -0.023 0.000 2.442 69 K HA 0.077 4.397 4.320 -0.000 0.000 0.199 69 K C 1.344 177.923 176.600 -0.035 0.000 1.044 69 K CA 0.689 56.956 56.287 -0.032 0.000 0.941 69 K CB -0.467 32.010 32.500 -0.038 0.000 0.759 69 K HN 0.513 nan 8.250 nan 0.000 0.472 70 L N 0.636 121.843 121.223 -0.026 0.000 2.628 70 L HA 0.033 4.373 4.340 -0.000 0.000 0.229 70 L C 0.867 177.726 176.870 -0.018 0.000 1.137 70 L CA -0.145 54.681 54.840 -0.023 0.000 0.909 70 L CB -0.032 42.016 42.059 -0.017 0.000 1.137 70 L HN -0.087 nan 8.230 nan 0.000 0.470 71 D N 0.290 120.680 120.400 -0.016 0.000 2.263 71 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 71 D C 2.100 178.393 176.300 -0.011 0.000 0.971 71 D CA 1.453 55.446 54.000 -0.012 0.000 0.867 71 D CB 0.112 40.907 40.800 -0.009 0.000 0.929 71 D HN 0.327 nan 8.370 nan 0.000 0.492 72 S N -0.835 114.856 115.700 -0.015 0.000 2.631 72 S HA 0.395 4.865 4.470 -0.000 0.000 0.217 72 S C 0.931 175.525 174.600 -0.010 0.000 0.958 72 S CA 0.095 58.288 58.200 -0.013 0.000 0.920 72 S CB 0.443 63.632 63.200 -0.020 0.000 0.776 72 S HN 0.246 nan 8.310 nan 0.000 0.517 73 G N 0.770 109.563 108.800 -0.011 0.000 2.380 73 G HA2 0.080 4.039 3.960 -0.000 0.000 0.250 73 G HA3 0.080 4.039 3.960 -0.000 0.000 0.250 73 G C -0.202 174.690 174.900 -0.013 0.000 1.578 73 G CA -0.854 44.241 45.100 -0.008 0.000 0.974 73 G HN 0.091 nan 8.290 nan 0.000 0.680 74 K N 0.093 120.483 120.400 -0.017 0.000 2.243 74 K HA 0.030 4.349 4.320 -0.000 0.000 0.201 74 K C 0.870 177.459 176.600 -0.020 0.000 1.051 74 K CA 0.846 57.123 56.287 -0.016 0.000 0.970 74 K CB 0.191 32.681 32.500 -0.016 0.000 0.755 74 K HN 0.734 nan 8.250 nan 0.000 0.465 75 E N 1.802 121.973 120.200 -0.049 0.000 2.316 75 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 75 E C -0.674 175.909 176.600 -0.029 0.000 1.029 75 E CA -0.019 56.323 56.400 -0.097 0.000 0.871 75 E CB 0.754 30.286 29.700 -0.280 0.000 1.022 75 E HN 0.071 nan 8.360 nan 0.000 0.418 76 L N 4.604 125.852 121.223 0.042 0.000 2.295 76 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 76 L C -0.200 176.809 176.870 0.230 0.000 1.018 76 L CA -0.526 54.373 54.840 0.097 0.000 0.841 76 L CB -0.049 42.075 42.059 0.107 0.000 1.218 76 L HN 0.781 nan 8.230 nan 0.000 0.424 77 H N 1.962 121.023 119.070 -0.015 0.000 2.932 77 H HA 0.718 5.274 4.556 -0.001 0.000 0.307 77 H C -1.572 173.749 175.328 -0.012 0.000 1.391 77 H CA -1.164 54.908 56.048 0.040 0.000 1.130 77 H CB 1.691 31.499 29.762 0.078 0.000 1.836 77 H HN 0.312 nan 8.280 nan 0.000 0.522 78 I N 1.294 121.778 120.570 -0.142 0.000 2.498 78 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 78 I C -1.024 174.950 176.117 -0.237 0.000 1.032 78 I CA -0.559 60.614 61.300 -0.212 0.000 1.073 78 I CB 2.026 39.980 38.000 -0.077 0.000 1.251 78 I HN 0.577 nan 8.210 nan 0.000 0.426 79 N N 6.513 125.031 118.700 -0.303 0.000 2.321 79 N HA 0.633 5.373 4.740 -0.000 0.000 0.299 79 N C -1.383 173.936 175.510 -0.320 0.000 1.048 79 N CA -0.762 52.112 53.050 -0.293 0.000 0.836 79 N CB 2.253 40.457 38.487 -0.472 0.000 1.269 79 N HN 0.331 nan 8.380 nan 0.000 0.486 80 L N 3.372 124.443 121.223 -0.253 0.000 2.287 80 L HA 0.562 4.902 4.340 -0.000 0.000 0.287 80 L C -0.713 175.996 176.870 -0.269 0.000 1.022 80 L CA -0.586 54.136 54.840 -0.196 0.000 0.814 80 L CB 0.992 43.009 42.059 -0.069 0.000 1.217 80 L HN 0.454 nan 8.230 nan 0.000 0.420 81 I N 5.277 125.677 120.570 -0.283 0.000 2.466 81 I HA 0.320 4.490 4.170 -0.000 0.000 0.279 81 I C -2.358 173.709 176.117 -0.083 0.000 1.033 81 I CA -1.742 59.401 61.300 -0.261 0.000 1.123 81 I CB 1.832 39.567 38.000 -0.443 0.000 1.237 81 I HN 0.328 nan 8.210 nan 0.000 0.460 82 P HA 0.196 nan 4.420 nan 0.000 0.288 82 P C -1.042 176.275 177.300 0.028 0.000 1.267 82 P CA -0.437 62.675 63.100 0.021 0.000 0.815 82 P CB 1.476 33.206 31.700 0.049 0.000 0.989 83 N N 2.724 121.435 118.700 0.017 0.000 2.577 83 N HA 0.113 4.853 4.740 -0.000 0.000 0.275 83 N C 0.536 176.060 175.510 0.023 0.000 1.091 83 N CA -0.334 52.730 53.050 0.023 0.000 0.843 83 N CB 1.016 39.512 38.487 0.015 0.000 1.295 83 N HN 0.172 nan 8.380 nan 0.000 0.530 84 K N 1.499 121.916 120.400 0.028 0.000 2.283 84 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 84 K C 1.007 177.623 176.600 0.025 0.000 1.048 84 K CA 1.284 57.586 56.287 0.025 0.000 0.948 84 K CB 0.419 32.933 32.500 0.023 0.000 0.742 84 K HN 0.463 nan 8.250 nan 0.000 0.458 85 Q N 0.502 120.319 119.800 0.028 0.000 2.137 85 Q HA -0.086 4.253 4.340 -0.000 0.000 0.198 85 Q C 1.085 177.106 176.000 0.034 0.000 0.960 85 Q CA 1.220 57.040 55.803 0.029 0.000 0.847 85 Q CB 0.274 29.030 28.738 0.029 0.000 0.915 85 Q HN 0.172 nan 8.270 nan 0.000 0.448 86 D N -0.631 119.791 120.400 0.037 0.000 2.350 86 D HA 0.060 4.699 4.640 -0.000 0.000 0.213 86 D C -0.222 176.111 176.300 0.055 0.000 1.031 86 D CA 0.068 54.099 54.000 0.051 0.000 0.861 86 D CB 0.264 41.091 40.800 0.046 0.000 0.926 86 D HN 0.061 nan 8.370 nan 0.000 0.520 87 R N 0.866 121.387 120.500 0.036 0.000 3.336 87 R HA -0.156 4.184 4.340 -0.000 0.000 0.260 87 R C -0.931 175.373 176.300 0.006 0.000 1.032 87 R CA 0.912 57.030 56.100 0.030 0.000 0.693 87 R CB -2.216 28.110 30.300 0.042 0.000 1.134 87 R HN 0.317 nan 8.270 nan 0.000 0.433 88 T N -1.942 112.597 114.554 -0.025 0.000 2.893 88 T HA 0.656 5.006 4.350 -0.000 0.000 0.291 88 T C -0.463 174.197 174.700 -0.066 0.000 1.028 88 T CA -1.120 60.921 62.100 -0.098 0.000 0.995 88 T CB 2.397 71.160 68.868 -0.175 0.000 1.051 88 T HN 0.156 nan 8.240 nan 0.000 0.470 89 L N 1.845 123.018 121.223 -0.082 0.000 2.349 89 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 89 L C -0.655 176.170 176.870 -0.075 0.000 0.996 89 L CA -0.053 54.764 54.840 -0.037 0.000 0.825 89 L CB 1.947 44.032 42.059 0.043 0.000 1.243 89 L HN 0.947 nan 8.230 nan 0.000 0.412 90 T N 6.213 120.712 114.554 -0.093 0.000 2.779 90 T HA 0.622 4.971 4.350 -0.000 0.000 0.280 90 T C -0.471 174.150 174.700 -0.132 0.000 0.987 90 T CA -0.093 61.937 62.100 -0.116 0.000 0.966 90 T CB 0.852 69.638 68.868 -0.138 0.000 0.933 90 T HN 0.313 nan 8.240 nan 0.000 0.442 91 I N 3.680 124.188 120.570 -0.102 0.000 2.339 91 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 91 I C -0.268 175.769 176.117 -0.134 0.000 0.994 91 I CA -0.543 60.685 61.300 -0.119 0.000 1.191 91 I CB 1.430 39.384 38.000 -0.076 0.000 1.343 91 I HN 0.309 nan 8.210 nan 0.000 0.458 92 V N 5.444 125.247 119.914 -0.185 0.000 2.555 92 V HA 0.618 4.738 4.120 -0.000 0.000 0.302 92 V C -0.700 175.277 176.094 -0.195 0.000 1.038 92 V CA -0.651 61.542 62.300 -0.178 0.000 0.887 92 V CB 1.854 33.550 31.823 -0.212 0.000 0.991 92 V HN 0.874 nan 8.190 nan 0.000 0.434 93 D N 0.966 121.276 120.400 -0.151 0.000 2.490 93 D HA 0.514 5.153 4.640 -0.000 0.000 0.232 93 D C 0.163 176.405 176.300 -0.096 0.000 1.053 93 D CA -0.473 53.435 54.000 -0.153 0.000 0.914 93 D CB 1.941 42.651 40.800 -0.149 0.000 1.431 93 D HN 0.511 nan 8.370 nan 0.000 0.483 94 T N -1.605 112.918 114.554 -0.051 0.000 3.260 94 T HA 0.502 4.852 4.350 -0.000 0.000 0.254 94 T C 0.942 175.600 174.700 -0.068 0.000 0.951 94 T CA -0.559 61.535 62.100 -0.010 0.000 0.918 94 T CB -0.339 68.586 68.868 0.095 0.000 1.098 94 T HN 0.540 nan 8.240 nan 0.000 0.563 95 G N 0.910 109.643 108.800 -0.112 0.000 2.525 95 G HA2 0.411 4.371 3.960 -0.000 0.000 0.276 95 G HA3 0.411 4.371 3.960 -0.000 0.000 0.276 95 G C 0.830 175.666 174.900 -0.108 0.000 1.388 95 G CA -0.697 44.324 45.100 -0.132 0.000 1.050 95 G HN 0.418 nan 8.290 nan 0.000 0.520 96 I N -0.191 120.314 120.570 -0.107 0.000 2.614 96 I HA 0.160 4.330 4.170 -0.000 0.000 0.258 96 I C 1.449 177.474 176.117 -0.153 0.000 1.189 96 I CA 1.635 62.846 61.300 -0.147 0.000 1.462 96 I CB -0.485 37.453 38.000 -0.102 0.000 1.092 96 I HN 0.984 nan 8.210 nan 0.000 0.442 97 G N 0.640 109.408 108.800 -0.053 0.000 2.828 97 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.463 97 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.463 97 G C -0.511 174.470 174.900 0.134 0.000 1.394 97 G CA -0.262 44.849 45.100 0.019 0.000 0.862 97 G HN 0.202 nan 8.290 nan 0.000 0.540 98 M N 0.822 120.494 119.600 0.120 0.000 2.464 98 M HA 0.515 4.995 4.480 -0.000 0.000 0.308 98 M C 0.837 177.174 176.300 0.061 0.000 1.127 98 M CA -0.375 54.965 55.300 0.067 0.000 0.913 98 M CB 2.556 35.120 32.600 -0.060 0.000 1.689 98 M HN 1.091 nan 8.290 nan 0.000 0.445 99 T N -1.755 112.751 114.554 -0.080 0.000 2.849 99 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 99 T C 0.969 175.587 174.700 -0.137 0.000 1.004 99 T CA -0.617 61.426 62.100 -0.095 0.000 1.021 99 T CB 1.273 70.013 68.868 -0.213 0.000 1.013 99 T HN 0.816 nan 8.240 nan 0.000 0.527 100 K N 0.598 120.843 120.400 -0.258 0.000 2.044 100 K HA -0.197 4.122 4.320 -0.000 0.000 0.210 100 K C 2.440 178.859 176.600 -0.302 0.000 1.049 100 K CA 1.583 57.535 56.287 -0.557 0.000 0.927 100 K CB -0.963 30.969 32.500 -0.947 0.000 0.713 100 K HN 0.757 nan 8.250 nan 0.000 0.443 101 A N 1.917 124.616 122.820 -0.202 0.000 1.873 101 A HA -0.251 4.068 4.320 -0.000 0.000 0.218 101 A C 1.797 179.298 177.584 -0.138 0.000 1.193 101 A CA 2.231 54.184 52.037 -0.141 0.000 0.629 101 A CB -0.851 18.089 19.000 -0.099 0.000 0.826 101 A HN 0.450 nan 8.150 nan 0.000 0.447 102 D N -0.109 120.206 120.400 -0.142 0.000 2.133 102 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 102 D C 1.974 178.161 176.300 -0.187 0.000 1.001 102 D CA 1.296 55.211 54.000 -0.143 0.000 0.844 102 D CB -0.427 40.292 40.800 -0.135 0.000 0.944 102 D HN 0.450 nan 8.370 nan 0.000 0.447 103 L N 0.483 121.585 121.223 -0.203 0.000 2.012 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 103 L C 2.612 179.346 176.870 -0.227 0.000 1.073 103 L CA 0.935 55.628 54.840 -0.244 0.000 0.748 103 L CB -0.275 41.701 42.059 -0.139 0.000 0.891 103 L HN 0.044 nan 8.230 nan 0.000 0.431 104 I N -0.503 119.959 120.570 -0.179 0.000 2.315 104 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 104 I C 0.920 176.988 176.117 -0.082 0.000 1.117 104 I CA 0.761 61.965 61.300 -0.160 0.000 1.404 104 I CB -0.276 37.542 38.000 -0.303 0.000 1.071 104 I HN 0.228 nan 8.210 nan 0.000 0.419 105 N N 2.589 121.234 118.700 -0.091 0.000 3.210 105 N HA -0.014 4.726 4.740 -0.000 0.000 0.314 105 N C -0.491 174.983 175.510 -0.060 0.000 1.291 105 N CA 0.184 53.209 53.050 -0.042 0.000 1.202 105 N CB -0.795 37.662 38.487 -0.050 0.000 1.475 105 N HN 0.145 nan 8.380 nan 0.000 0.554 106 N N 1.161 119.826 118.700 -0.057 0.000 2.714 106 N HA -0.236 4.504 4.740 -0.000 0.000 0.252 106 N C -0.556 174.836 175.510 -0.197 0.000 1.014 106 N CA 0.580 53.614 53.050 -0.026 0.000 0.735 106 N CB -1.188 37.379 38.487 0.132 0.000 0.924 106 N HN 0.437 nan 8.380 nan 0.000 0.540 107 L N -2.298 118.688 121.223 -0.395 0.000 3.678 107 L HA -0.254 4.086 4.340 -0.000 0.000 0.425 107 L C 1.325 178.009 176.870 -0.310 0.000 1.240 107 L CA 1.181 55.712 54.840 -0.514 0.000 0.876 107 L CB -2.180 39.303 42.059 -0.959 0.000 1.766 107 L HN 0.643 nan 8.230 nan 0.000 0.917 108 G N -1.907 106.777 108.800 -0.194 0.000 2.153 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 108 G C 0.375 175.226 174.900 -0.082 0.000 0.994 108 G CA 0.913 45.939 45.100 -0.123 0.000 0.698 108 G HN 1.063 nan 8.290 nan 0.000 0.521 109 T N -1.665 112.852 114.554 -0.062 0.000 2.943 109 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 109 T C 1.026 175.738 174.700 0.020 0.000 1.015 109 T CA -0.495 61.603 62.100 -0.003 0.000 1.042 109 T CB 1.639 70.543 68.868 0.061 0.000 1.055 109 T HN 1.116 nan 8.240 nan 0.000 0.500 110 I N 0.013 120.602 120.570 0.031 0.000 2.664 110 I HA 0.545 4.714 4.170 -0.000 0.000 0.291 110 I C 1.543 177.692 176.117 0.053 0.000 1.120 110 I CA -0.974 60.348 61.300 0.037 0.000 1.503 110 I CB -0.575 37.444 38.000 0.033 0.000 1.506 110 I HN 0.712 nan 8.210 nan 0.000 0.621 111 A N 3.217 126.074 122.820 0.061 0.000 1.933 111 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 111 A C 2.426 180.021 177.584 0.018 0.000 1.175 111 A CA 1.640 53.709 52.037 0.052 0.000 0.628 111 A CB -0.254 18.782 19.000 0.060 0.000 0.814 111 A HN 0.700 nan 8.150 nan 0.000 0.444 112 K N 0.304 120.720 120.400 0.027 0.000 1.985 112 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 112 K C 2.363 178.974 176.600 0.020 0.000 1.047 112 K CA 1.892 58.190 56.287 0.018 0.000 0.932 112 K CB -0.215 32.301 32.500 0.027 0.000 0.716 112 K HN 0.598 nan 8.250 nan 0.000 0.439 113 S N -0.340 115.378 115.700 0.031 0.000 2.383 113 S HA -0.057 4.412 4.470 -0.000 0.000 0.227 113 S C 2.195 176.828 174.600 0.056 0.000 1.026 113 S CA 0.916 59.138 58.200 0.037 0.000 0.981 113 S CB -0.777 62.447 63.200 0.041 0.000 0.818 113 S HN 0.484 nan 8.310 nan 0.000 0.472 114 G N 1.715 110.560 108.800 0.075 0.000 2.418 114 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 114 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 114 G C 1.476 176.438 174.900 0.103 0.000 1.158 114 G CA 1.409 46.586 45.100 0.128 0.000 0.771 114 G HN 0.528 nan 8.290 nan 0.000 0.545 115 T N 0.676 115.264 114.554 0.056 0.000 2.635 115 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 115 T C 2.212 176.904 174.700 -0.014 0.000 1.040 115 T CA 1.567 63.689 62.100 0.038 0.000 1.156 115 T CB -0.210 68.646 68.868 -0.019 0.000 0.863 115 T HN 0.313 nan 8.240 nan 0.000 0.430 116 K N 1.137 121.522 120.400 -0.025 0.000 2.044 116 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 116 K C 2.541 179.083 176.600 -0.097 0.000 1.049 116 K CA 1.605 57.860 56.287 -0.053 0.000 0.927 116 K CB -0.446 32.038 32.500 -0.026 0.000 0.713 116 K HN 0.317 nan 8.250 nan 0.000 0.443 117 A N 0.803 123.580 122.820 -0.072 0.000 1.902 117 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 117 A C 1.993 179.239 177.584 -0.563 0.000 1.181 117 A CA 1.374 53.331 52.037 -0.133 0.000 0.623 117 A CB -0.777 18.293 19.000 0.115 0.000 0.818 117 A HN 0.509 nan 8.150 nan 0.000 0.443 118 F N -0.057 119.368 119.950 -0.876 0.000 2.171 118 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 118 F C 2.135 177.569 175.800 -0.610 0.000 1.090 118 F CA 1.740 59.018 58.000 -1.203 0.000 1.293 118 F CB -0.403 38.239 39.000 -0.597 0.000 1.013 118 F HN 0.167 nan 8.300 nan 0.000 0.486 119 M N -0.231 119.112 119.600 -0.429 0.000 2.288 119 M HA -0.117 4.362 4.480 -0.000 0.000 0.266 119 M C 2.046 178.159 176.300 -0.313 0.000 1.072 119 M CA 1.251 56.299 55.300 -0.420 0.000 1.132 119 M CB -0.327 32.106 32.600 -0.278 0.000 1.386 119 M HN 0.086 nan 8.290 nan 0.000 0.432 120 E N 0.391 120.445 120.200 -0.243 0.000 2.038 120 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 120 E C 2.102 178.602 176.600 -0.167 0.000 1.000 120 E CA 1.436 57.736 56.400 -0.167 0.000 0.803 120 E CB -0.244 29.389 29.700 -0.112 0.000 0.750 120 E HN 0.528 nan 8.360 nan 0.000 0.448 121 A N 1.488 124.174 122.820 -0.223 0.000 1.892 121 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 121 A C 2.232 179.735 177.584 -0.134 0.000 1.188 121 A CA 1.306 53.276 52.037 -0.111 0.000 0.631 121 A CB -0.870 18.120 19.000 -0.016 0.000 0.822 121 A HN 0.172 nan 8.150 nan 0.000 0.447 122 L N -1.029 120.017 121.223 -0.294 0.000 2.263 122 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 122 L C 3.290 180.062 176.870 -0.164 0.000 1.111 122 L CA 1.492 56.165 54.840 -0.279 0.000 0.773 122 L CB -0.889 40.880 42.059 -0.484 0.000 0.906 122 L HN 0.720 nan 8.230 nan 0.000 0.439 123 Q N 0.125 119.837 119.800 -0.146 0.000 1.946 123 Q HA -0.003 4.336 4.340 -0.000 0.000 0.199 123 Q C 2.304 178.272 176.000 -0.053 0.000 0.979 123 Q CA 1.138 56.887 55.803 -0.090 0.000 0.834 123 Q CB -1.132 27.556 28.738 -0.085 0.000 0.899 123 Q HN 0.520 nan 8.270 nan 0.000 0.431 124 A N -0.441 122.354 122.820 -0.041 0.000 2.310 124 A HA 0.359 4.679 4.320 -0.000 0.000 0.206 124 A C 1.929 179.518 177.584 0.008 0.000 1.253 124 A CA 1.528 53.560 52.037 -0.010 0.000 0.768 124 A CB -1.058 17.944 19.000 0.004 0.000 0.755 124 A HN 1.920 nan 8.150 nan 0.000 0.505 125 G N -2.985 105.814 108.800 -0.000 0.000 2.211 125 G HA2 0.178 4.137 3.960 -0.000 0.000 0.201 125 G HA3 0.178 4.137 3.960 -0.000 0.000 0.201 125 G C 0.517 175.439 174.900 0.037 0.000 0.997 125 G CA 0.235 45.346 45.100 0.019 0.000 0.652 125 G HN 1.618 nan 8.290 nan 0.000 0.500 126 A N 0.750 123.596 122.820 0.043 0.000 2.475 126 A HA 0.507 4.827 4.320 -0.000 0.000 0.239 126 A C 0.566 178.185 177.584 0.058 0.000 1.087 126 A CA 0.986 53.075 52.037 0.087 0.000 0.779 126 A CB 0.128 19.215 19.000 0.145 0.000 1.036 126 A HN 0.944 nan 8.150 nan 0.000 0.506 127 D N -0.574 119.889 120.400 0.105 0.000 2.493 127 D HA 0.341 4.981 4.640 -0.000 0.000 0.239 127 D C 0.664 176.999 176.300 0.060 0.000 1.049 127 D CA -0.647 53.391 54.000 0.063 0.000 1.008 127 D CB 1.120 42.011 40.800 0.151 0.000 1.398 127 D HN 0.290 nan 8.370 nan 0.000 0.513 128 I N 0.697 121.144 120.570 -0.204 0.000 2.399 128 I HA -0.317 3.853 4.170 -0.000 0.000 0.254 128 I C 2.572 178.661 176.117 -0.047 0.000 1.146 128 I CA 1.689 62.898 61.300 -0.150 0.000 1.412 128 I CB -0.288 37.290 38.000 -0.703 0.000 1.076 128 I HN 0.485 nan 8.210 nan 0.000 0.432 129 S N 0.768 116.462 115.700 -0.010 0.000 2.440 129 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 129 S C 1.742 176.359 174.600 0.027 0.000 1.014 129 S CA 1.237 59.474 58.200 0.063 0.000 0.980 129 S CB -0.535 62.746 63.200 0.134 0.000 0.775 129 S HN 0.459 nan 8.310 nan 0.000 0.499 130 M N 0.687 120.351 119.600 0.107 0.000 2.561 130 M HA 0.382 4.862 4.480 -0.000 0.000 0.238 130 M C 1.691 178.005 176.300 0.024 0.000 1.131 130 M CA 0.143 55.499 55.300 0.093 0.000 1.046 130 M CB -0.416 32.318 32.600 0.223 0.000 1.532 130 M HN 0.347 nan 8.290 nan 0.000 0.497 131 I N 0.534 121.023 120.570 -0.136 0.000 2.236 131 I HA -0.279 3.891 4.170 -0.000 0.000 0.249 131 I C 2.131 178.058 176.117 -0.317 0.000 1.102 131 I CA 1.791 62.717 61.300 -0.623 0.000 1.365 131 I CB -0.147 37.494 38.000 -0.599 0.000 1.051 131 I HN 0.401 nan 8.210 nan 0.000 0.420 132 G N -0.652 108.015 108.800 -0.221 0.000 2.471 132 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 132 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 132 G C 1.436 176.197 174.900 -0.232 0.000 1.125 132 G CA 0.301 45.294 45.100 -0.178 0.000 0.775 132 G HN 0.519 nan 8.290 nan 0.000 0.548 133 Q N -0.760 118.808 119.800 -0.387 0.000 2.364 133 Q HA -0.002 4.338 4.340 -0.000 0.000 0.207 133 Q C 0.869 176.405 176.000 -0.774 0.000 0.970 133 Q CA 0.677 56.102 55.803 -0.630 0.000 0.888 133 Q CB -0.070 28.181 28.738 -0.812 0.000 0.951 133 Q HN 0.657 nan 8.270 nan 0.000 0.469 134 F N -1.472 118.417 119.950 -0.102 0.000 2.654 134 F HA 0.361 4.888 4.527 0.000 0.000 0.303 134 F C 1.210 176.973 175.800 -0.061 0.000 1.099 134 F CA 0.110 58.074 58.000 -0.061 0.000 1.270 134 F CB 0.809 39.793 39.000 -0.027 0.000 1.024 134 F HN -0.006 nan 8.300 nan 0.000 0.548 135 G N 0.935 109.741 108.800 0.009 0.000 2.143 135 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 135 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 135 G C 0.418 175.350 174.900 0.054 0.000 0.991 135 G CA 0.477 45.586 45.100 0.015 0.000 0.689 135 G HN 0.695 nan 8.290 nan 0.000 0.522 136 V N -3.030 116.920 119.914 0.059 0.000 2.991 136 V HA 0.710 4.830 4.120 -0.000 0.000 0.355 136 V C 1.722 177.903 176.094 0.145 0.000 1.384 136 V CA 0.949 63.355 62.300 0.178 0.000 1.171 136 V CB 0.094 32.020 31.823 0.171 0.000 1.190 136 V HN 0.800 nan 8.190 nan 0.000 0.540 137 G N 0.493 109.306 108.800 0.022 0.000 2.471 137 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 137 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 137 G C 1.082 175.972 174.900 -0.017 0.000 1.125 137 G CA 1.069 46.147 45.100 -0.037 0.000 0.775 137 G HN 0.590 nan 8.290 nan 0.000 0.548 138 F N 1.341 121.192 119.950 -0.165 0.000 2.085 138 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 138 F C 2.268 177.900 175.800 -0.280 0.000 1.096 138 F CA 1.495 59.304 58.000 -0.319 0.000 1.227 138 F CB -0.389 38.251 39.000 -0.600 0.000 0.983 138 F HN 0.247 nan 8.300 nan 0.000 0.482 139 Y N 0.631 120.850 120.300 -0.135 0.000 2.421 139 Y HA -0.154 4.395 4.550 -0.000 0.000 0.292 139 Y C 2.890 178.730 175.900 -0.099 0.000 1.136 139 Y CA 1.117 59.136 58.100 -0.135 0.000 1.255 139 Y CB -1.254 37.208 38.460 0.004 0.000 0.991 139 Y HN 0.256 nan 8.280 nan 0.000 0.552 140 S N 0.004 115.688 115.700 -0.027 0.000 2.465 140 S HA -0.265 4.205 4.470 -0.000 0.000 0.241 140 S C 2.241 176.784 174.600 -0.095 0.000 1.000 140 S CA 0.728 58.914 58.200 -0.023 0.000 0.964 140 S CB -0.714 62.476 63.200 -0.016 0.000 0.763 140 S HN 0.409 nan 8.310 nan 0.000 0.512 141 A N 0.737 123.373 122.820 -0.306 0.000 2.032 141 A HA -0.090 4.229 4.320 -0.000 0.000 0.221 141 A C 1.777 179.037 177.584 -0.540 0.000 1.165 141 A CA 1.491 53.237 52.037 -0.483 0.000 0.645 141 A CB -1.137 17.398 19.000 -0.776 0.000 0.807 141 A HN 0.707 nan 8.150 nan 0.000 0.453 142 Y N -0.269 119.904 120.300 -0.213 0.000 2.578 142 Y HA 0.107 4.657 4.550 0.000 0.000 0.297 142 Y C 1.836 177.680 175.900 -0.094 0.000 1.176 142 Y CA 0.324 58.353 58.100 -0.118 0.000 1.315 142 Y CB -0.379 38.051 38.460 -0.049 0.000 1.031 142 Y HN 0.215 nan 8.280 nan 0.000 0.524 143 L N -0.699 120.505 121.223 -0.031 0.000 2.083 143 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 143 L C 2.016 178.814 176.870 -0.120 0.000 1.083 143 L CA 1.553 56.374 54.840 -0.031 0.000 0.752 143 L CB -0.400 41.661 42.059 0.004 0.000 0.899 143 L HN 0.316 nan 8.230 nan 0.000 0.433 144 V N -5.308 114.419 119.914 -0.311 0.000 3.539 144 V HA 0.474 4.594 4.120 -0.000 0.000 0.262 144 V C 0.726 176.648 176.094 -0.287 0.000 1.381 144 V CA 0.035 62.117 62.300 -0.364 0.000 1.060 144 V CB 0.102 31.450 31.823 -0.791 0.000 0.842 144 V HN 0.090 nan 8.190 nan 0.000 0.445 145 A N 1.434 124.061 122.820 -0.321 0.000 2.304 145 A HA 0.670 4.990 4.320 -0.000 0.000 0.323 145 A C 0.899 178.433 177.584 -0.083 0.000 1.195 145 A CA 0.116 52.010 52.037 -0.238 0.000 0.826 145 A CB 0.973 19.747 19.000 -0.378 0.000 1.184 145 A HN 0.589 nan 8.150 nan 0.000 0.496 146 E N 1.917 122.129 120.200 0.020 0.000 2.158 146 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 146 E C 0.560 177.261 176.600 0.168 0.000 0.982 146 E CA 0.816 57.280 56.400 0.107 0.000 0.823 146 E CB 0.113 29.861 29.700 0.081 0.000 0.766 146 E HN 0.514 nan 8.360 nan 0.000 0.468 147 K N 0.661 121.145 120.400 0.139 0.000 2.464 147 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 147 K C -1.886 174.861 176.600 0.246 0.000 0.933 147 K CA -0.736 55.670 56.287 0.200 0.000 0.801 147 K CB 2.569 35.100 32.500 0.051 0.000 1.271 147 K HN -0.061 nan 8.250 nan 0.000 0.430 148 V N 2.637 122.731 119.914 0.300 0.000 2.531 148 V HA 0.408 4.527 4.120 -0.000 0.000 0.301 148 V C -0.802 175.602 176.094 0.517 0.000 1.034 148 V CA -0.703 61.785 62.300 0.313 0.000 0.865 148 V CB 1.905 33.815 31.823 0.145 0.000 0.995 148 V HN 0.867 nan 8.190 nan 0.000 0.424 149 T N 4.221 119.032 114.554 0.429 0.000 2.779 149 T HA 0.598 4.948 4.350 -0.000 0.000 0.280 149 T C -0.426 174.481 174.700 0.344 0.000 0.987 149 T CA -0.422 61.927 62.100 0.415 0.000 0.966 149 T CB 1.654 70.729 68.868 0.346 0.000 0.933 149 T HN 0.345 nan 8.240 nan 0.000 0.442 150 V N 5.276 125.427 119.914 0.395 0.000 2.378 150 V HA 0.446 4.566 4.120 -0.000 0.000 0.288 150 V C -0.323 175.872 176.094 0.169 0.000 1.016 150 V CA -0.902 61.510 62.300 0.186 0.000 0.840 150 V CB 1.157 32.968 31.823 -0.020 0.000 0.994 150 V HN 0.741 nan 8.190 nan 0.000 0.431 151 I N 3.835 124.467 120.570 0.103 0.000 2.377 151 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 151 I C 0.169 176.319 176.117 0.056 0.000 0.987 151 I CA 0.072 61.429 61.300 0.096 0.000 1.185 151 I CB 1.590 39.632 38.000 0.070 0.000 1.341 151 I HN 0.612 nan 8.210 nan 0.000 0.455 152 T N 5.237 119.839 114.554 0.079 0.000 2.933 152 T HA 0.522 4.872 4.350 -0.000 0.000 0.305 152 T C -1.116 173.636 174.700 0.086 0.000 1.092 152 T CA -0.624 61.511 62.100 0.058 0.000 1.008 152 T CB 1.762 70.653 68.868 0.037 0.000 1.102 152 T HN 0.579 nan 8.240 nan 0.000 0.469 153 K N 2.823 123.261 120.400 0.064 0.000 2.613 153 K HA 0.411 4.730 4.320 -0.000 0.000 0.248 153 K C -1.324 175.332 176.600 0.094 0.000 0.959 153 K CA -0.726 55.605 56.287 0.074 0.000 0.855 153 K CB 0.647 33.164 32.500 0.028 0.000 1.143 153 K HN 0.705 nan 8.250 nan 0.000 0.437 154 H N 3.510 122.601 119.070 0.035 0.000 2.472 154 H HA 0.316 4.872 4.556 -0.000 0.000 0.335 154 H C 0.201 175.543 175.328 0.023 0.000 1.136 154 H CA -0.180 55.882 56.048 0.023 0.000 1.264 154 H CB 1.484 31.264 29.762 0.031 0.000 1.486 154 H HN 0.663 nan 8.280 nan 0.000 0.517 155 N N 2.027 120.678 118.700 -0.083 0.000 2.192 155 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 155 N C 0.239 175.867 175.510 0.196 0.000 1.013 155 N CA 1.069 54.142 53.050 0.038 0.000 0.863 155 N CB 0.069 38.529 38.487 -0.045 0.000 0.990 155 N HN 0.597 nan 8.380 nan 0.000 0.430 156 D N 0.288 120.969 120.400 0.468 0.000 2.325 156 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 156 D C -0.177 176.200 176.300 0.128 0.000 1.122 156 D CA 0.497 54.635 54.000 0.230 0.000 0.850 156 D CB 0.168 41.053 40.800 0.142 0.000 0.921 156 D HN 0.173 nan 8.370 nan 0.000 0.513 157 D N -0.689 119.801 120.400 0.150 0.000 2.725 157 D HA 0.111 4.751 4.640 -0.000 0.000 0.292 157 D C -0.604 175.757 176.300 0.101 0.000 1.288 157 D CA -0.434 53.653 54.000 0.145 0.000 0.784 157 D CB 1.341 42.251 40.800 0.183 0.000 1.308 157 D HN -0.359 nan 8.370 nan 0.000 0.429 158 E N 0.258 120.485 120.200 0.046 0.000 2.351 158 E HA 0.203 4.553 4.350 -0.000 0.000 0.255 158 E C -0.345 176.071 176.600 -0.307 0.000 1.188 158 E CA -0.314 55.984 56.400 -0.170 0.000 0.940 158 E CB 0.386 29.903 29.700 -0.305 0.000 1.094 158 E HN 0.315 nan 8.360 nan 0.000 0.474 159 Q N 0.626 120.239 119.800 -0.311 0.000 2.304 159 Q HA 0.182 4.522 4.340 -0.000 0.000 0.260 159 Q C -1.302 174.429 176.000 -0.448 0.000 0.965 159 Q CA 0.030 55.695 55.803 -0.230 0.000 0.898 159 Q CB 0.300 28.977 28.738 -0.103 0.000 1.196 159 Q HN 0.320 nan 8.270 nan 0.000 0.402 160 Y N 0.868 121.203 120.300 0.058 0.000 2.524 160 Y HA 0.658 5.208 4.550 -0.001 0.000 0.344 160 Y C -0.247 175.711 175.900 0.096 0.000 1.012 160 Y CA -0.970 57.176 58.100 0.077 0.000 1.068 160 Y CB 2.160 40.669 38.460 0.081 0.000 1.249 160 Y HN 0.657 nan 8.280 nan 0.000 0.468 161 A N 2.173 125.169 122.820 0.292 0.000 2.318 161 A HA 0.531 4.850 4.320 -0.000 0.000 0.317 161 A C -1.785 175.992 177.584 0.321 0.000 1.159 161 A CA -0.581 51.610 52.037 0.257 0.000 0.799 161 A CB 0.364 19.476 19.000 0.186 0.000 1.194 161 A HN 0.862 nan 8.150 nan 0.000 0.479 162 W N 2.009 123.382 121.300 0.120 0.000 2.496 162 W HA 0.644 5.304 4.660 0.000 0.000 0.327 162 W C -0.194 176.424 176.519 0.165 0.000 1.086 162 W CA -0.147 57.272 57.345 0.122 0.000 1.222 162 W CB 0.962 30.424 29.460 0.004 0.000 1.304 162 W HN 0.743 nan 8.180 nan 0.000 0.547 163 E N 3.519 123.596 120.200 -0.204 0.000 2.331 163 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 163 E C -1.732 174.529 176.600 -0.564 0.000 0.895 163 E CA -0.662 55.633 56.400 -0.174 0.000 0.753 163 E CB 2.158 31.864 29.700 0.009 0.000 1.216 163 E HN 0.248 nan 8.360 nan 0.000 0.434 164 S N 1.511 117.071 115.700 -0.234 0.000 2.562 164 S HA 0.291 4.761 4.470 -0.000 0.000 0.274 164 S C -0.823 173.969 174.600 0.320 0.000 1.160 164 S CA -0.549 57.653 58.200 0.003 0.000 0.933 164 S CB 1.610 64.868 63.200 0.096 0.000 1.100 164 S HN 0.338 nan 8.310 nan 0.000 0.468 165 S N 2.935 118.772 115.700 0.228 0.000 2.618 165 S HA 0.611 5.081 4.470 -0.000 0.000 0.242 165 S C 0.851 175.575 174.600 0.207 0.000 0.972 165 S CA 0.317 58.670 58.200 0.255 0.000 1.004 165 S CB -0.524 62.755 63.200 0.132 0.000 0.778 165 S HN 1.546 nan 8.310 nan 0.000 0.459 166 A N 0.961 123.888 122.820 0.179 0.000 5.818 166 A HA 0.142 4.462 4.320 -0.000 0.000 0.265 166 A C 1.332 179.007 177.584 0.151 0.000 2.155 166 A CA 0.393 52.460 52.037 0.050 0.000 0.711 166 A CB -1.812 17.094 19.000 -0.157 0.000 1.085 166 A HN 1.738 nan 8.150 nan 0.000 0.357 167 G N -2.063 106.788 108.800 0.085 0.000 2.155 167 G HA2 0.354 4.314 3.960 -0.000 0.000 0.257 167 G HA3 0.354 4.314 3.960 -0.000 0.000 0.257 167 G C 1.385 176.375 174.900 0.150 0.000 0.983 167 G CA 1.020 46.178 45.100 0.097 0.000 0.676 167 G HN 3.200 nan 8.290 nan 0.000 0.528 168 G N -1.997 106.969 108.800 0.277 0.000 2.176 168 G HA2 0.189 4.148 3.960 -0.000 0.000 0.253 168 G HA3 0.189 4.148 3.960 -0.000 0.000 0.253 168 G C 0.573 175.710 174.900 0.394 0.000 0.979 168 G CA 1.470 46.795 45.100 0.376 0.000 0.641 168 G HN 2.628 nan 8.290 nan 0.000 0.530 169 S N -0.636 115.223 115.700 0.266 0.000 2.588 169 S HA 0.918 5.388 4.470 -0.000 0.000 0.275 169 S C -0.678 173.764 174.600 -0.263 0.000 1.130 169 S CA -0.222 57.894 58.200 -0.141 0.000 0.855 169 S CB 2.587 65.712 63.200 -0.125 0.000 1.116 169 S HN 1.725 nan 8.310 nan 0.000 0.472 170 F N -0.847 118.751 119.950 -0.587 0.000 2.643 170 F HA 0.899 5.426 4.527 0.000 0.000 0.314 170 F C -0.483 175.109 175.800 -0.346 0.000 1.096 170 F CA -0.655 56.965 58.000 -0.633 0.000 0.953 170 F CB 1.338 39.716 39.000 -1.037 0.000 1.345 170 F HN 0.810 nan 8.300 nan 0.000 0.468 171 T N -0.501 113.948 114.554 -0.175 0.000 2.924 171 T HA 0.846 5.195 4.350 -0.000 0.000 0.291 171 T C -1.326 173.436 174.700 0.103 0.000 1.045 171 T CA -0.833 61.253 62.100 -0.023 0.000 1.015 171 T CB 1.719 70.561 68.868 -0.043 0.000 1.103 171 T HN 0.772 nan 8.240 nan 0.000 0.496 172 V N 2.045 122.104 119.914 0.241 0.000 2.638 172 V HA 0.792 4.912 4.120 -0.000 0.000 0.306 172 V C -0.239 175.999 176.094 0.240 0.000 1.052 172 V CA -1.086 61.371 62.300 0.262 0.000 0.885 172 V CB 1.743 33.721 31.823 0.259 0.000 0.999 172 V HN 1.215 nan 8.190 nan 0.000 0.424 173 R N 0.990 121.641 120.500 0.251 0.000 2.799 173 R HA 0.771 5.111 4.340 -0.000 0.000 0.270 173 R C -0.490 175.988 176.300 0.297 0.000 1.010 173 R CA -0.694 55.542 56.100 0.227 0.000 0.916 173 R CB 1.737 32.118 30.300 0.135 0.000 1.228 173 R HN 0.635 nan 8.270 nan 0.000 0.469 174 T N -1.329 113.341 114.554 0.192 0.000 2.913 174 T HA 0.174 4.524 4.350 -0.000 0.000 0.297 174 T C -0.357 174.347 174.700 0.007 0.000 1.029 174 T CA -0.517 61.590 62.100 0.011 0.000 1.104 174 T CB 1.056 69.887 68.868 -0.062 0.000 0.964 174 T HN 0.587 nan 8.240 nan 0.000 0.532 175 D N 0.905 121.275 120.400 -0.051 0.000 2.344 175 D HA 0.381 5.021 4.640 -0.000 0.000 0.239 175 D C 0.949 177.228 176.300 -0.035 0.000 1.064 175 D CA -0.563 53.432 54.000 -0.007 0.000 0.829 175 D CB 1.358 42.167 40.800 0.014 0.000 1.129 175 D HN 0.715 nan 8.370 nan 0.000 0.506 176 T N 0.218 114.764 114.554 -0.012 0.000 3.040 176 T HA 0.314 4.664 4.350 -0.000 0.000 0.266 176 T C 1.144 175.844 174.700 0.001 0.000 1.005 176 T CA -0.212 61.880 62.100 -0.014 0.000 0.906 176 T CB -0.001 68.860 68.868 -0.011 0.000 1.082 176 T HN 0.362 nan 8.240 nan 0.000 0.531 177 G N 1.858 110.665 108.800 0.011 0.000 2.138 177 G HA2 0.238 4.197 3.960 -0.000 0.000 0.244 177 G HA3 0.238 4.197 3.960 -0.000 0.000 0.244 177 G C 0.022 174.930 174.900 0.012 0.000 1.166 177 G CA -0.006 45.105 45.100 0.018 0.000 0.902 177 G HN 0.502 nan 8.290 nan 0.000 0.460 178 E N 1.347 121.556 120.200 0.014 0.000 2.194 178 E HA -0.158 4.192 4.350 -0.000 0.000 0.206 178 E C -1.637 174.971 176.600 0.012 0.000 1.712 178 E CA 0.321 56.731 56.400 0.016 0.000 0.709 178 E CB -0.320 29.394 29.700 0.023 0.000 0.986 178 E HN 0.461 nan 8.360 nan 0.000 0.310 179 P HA 0.000 nan 4.420 nan 0.000 0.271 179 P C 0.739 178.045 177.300 0.010 0.000 1.216 179 P CA 0.037 63.138 63.100 0.002 0.000 0.776 179 P CB 0.658 32.356 31.700 -0.002 0.000 0.881 180 M N 0.624 120.229 119.600 0.008 0.000 2.367 180 M HA 0.278 4.757 4.480 -0.000 0.000 0.256 180 M C 1.022 177.330 176.300 0.014 0.000 1.091 180 M CA 1.128 56.436 55.300 0.014 0.000 1.049 180 M CB 0.136 32.743 32.600 0.011 0.000 1.406 180 M HN 0.486 nan 8.290 nan 0.000 0.498 181 G N 2.023 110.828 108.800 0.007 0.000 3.922 181 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.208 181 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.208 181 G C 0.139 175.038 174.900 -0.002 0.000 1.491 181 G CA 0.158 45.261 45.100 0.005 0.000 1.017 181 G HN 0.651 nan 8.290 nan 0.000 0.603 182 R N 0.066 120.563 120.500 -0.004 0.000 2.979 182 R HA 0.540 4.880 4.340 -0.000 0.000 0.245 182 R C -0.089 176.197 176.300 -0.023 0.000 1.104 182 R CA 0.721 56.809 56.100 -0.021 0.000 1.056 182 R CB 0.655 30.929 30.300 -0.043 0.000 1.265 182 R HN 2.301 nan 8.270 nan 0.000 0.470 183 G N 0.923 109.706 108.800 -0.028 0.000 2.302 183 G HA2 0.095 4.054 3.960 -0.000 0.000 0.264 183 G HA3 0.095 4.054 3.960 -0.000 0.000 0.264 183 G C -1.569 173.311 174.900 -0.032 0.000 1.335 183 G CA -0.382 44.695 45.100 -0.040 0.000 0.982 183 G HN 0.533 nan 8.290 nan 0.000 0.473 184 T N 0.407 114.931 114.554 -0.051 0.000 2.952 184 T HA 0.628 4.978 4.350 -0.000 0.000 0.305 184 T C -0.865 173.800 174.700 -0.059 0.000 1.064 184 T CA -0.584 61.484 62.100 -0.053 0.000 1.008 184 T CB 2.015 70.835 68.868 -0.081 0.000 1.078 184 T HN 0.650 nan 8.240 nan 0.000 0.459 185 K N 2.681 123.058 120.400 -0.039 0.000 2.450 185 K HA 0.643 4.963 4.320 -0.000 0.000 0.257 185 K C -1.339 175.253 176.600 -0.013 0.000 0.953 185 K CA -0.605 55.658 56.287 -0.039 0.000 0.844 185 K CB 1.215 33.701 32.500 -0.023 0.000 1.103 185 K HN 0.365 nan 8.250 nan 0.000 0.429 186 V N 6.580 126.482 119.914 -0.020 0.000 2.328 186 V HA 0.360 4.480 4.120 -0.000 0.000 0.278 186 V C -0.077 176.010 176.094 -0.011 0.000 1.021 186 V CA -0.689 61.626 62.300 0.024 0.000 0.838 186 V CB 0.990 32.842 31.823 0.048 0.000 0.999 186 V HN 0.669 nan 8.190 nan 0.000 0.447 187 I N 6.365 126.933 120.570 -0.002 0.000 2.312 187 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 187 I C -0.369 175.631 176.117 -0.194 0.000 1.008 187 I CA -0.234 60.994 61.300 -0.120 0.000 1.226 187 I CB 1.091 39.013 38.000 -0.131 0.000 1.371 187 I HN 0.368 nan 8.210 nan 0.000 0.468 188 L N 6.423 127.507 121.223 -0.232 0.000 2.262 188 L HA 0.347 4.687 4.340 -0.000 0.000 0.288 188 L C 0.005 176.706 176.870 -0.282 0.000 1.035 188 L CA -0.596 54.109 54.840 -0.225 0.000 0.820 188 L CB 0.201 42.124 42.059 -0.227 0.000 1.204 188 L HN 0.511 nan 8.230 nan 0.000 0.424 189 H N 5.422 124.457 119.070 -0.058 0.000 3.004 189 H HA 0.251 4.807 4.556 0.000 0.000 0.267 189 H C -0.075 175.218 175.328 -0.059 0.000 1.165 189 H CA -0.382 55.647 56.048 -0.032 0.000 1.450 189 H CB 0.659 30.422 29.762 0.002 0.000 1.488 189 H HN 0.438 nan 8.280 nan 0.000 0.478 190 L N 3.195 124.420 121.223 0.003 0.000 2.426 190 L HA 0.093 4.433 4.340 -0.000 0.000 0.271 190 L C 0.935 177.810 176.870 0.008 0.000 1.169 190 L CA -0.267 54.554 54.840 -0.032 0.000 0.836 190 L CB 0.589 42.633 42.059 -0.025 0.000 1.112 190 L HN 0.396 nan 8.230 nan 0.000 0.465 191 K N 1.817 122.214 120.400 -0.006 0.000 2.469 191 K HA -0.078 4.241 4.320 -0.000 0.000 0.274 191 K C 0.974 177.590 176.600 0.026 0.000 0.983 191 K CA -0.017 56.282 56.287 0.019 0.000 0.974 191 K CB 0.591 33.103 32.500 0.020 0.000 0.913 191 K HN 0.564 nan 8.250 nan 0.000 0.493 192 E N 1.671 121.889 120.200 0.030 0.000 2.160 192 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 192 E C 0.807 177.421 176.600 0.024 0.000 0.991 192 E CA 1.656 58.072 56.400 0.027 0.000 0.810 192 E CB 0.140 29.855 29.700 0.026 0.000 0.742 192 E HN 0.616 nan 8.360 nan 0.000 0.466 193 D N -0.627 119.790 120.400 0.028 0.000 2.325 193 D HA -0.075 4.565 4.640 -0.000 0.000 0.225 193 D C 0.528 176.844 176.300 0.026 0.000 1.096 193 D CA 0.203 54.218 54.000 0.025 0.000 0.844 193 D CB 0.187 41.006 40.800 0.032 0.000 0.925 193 D HN 0.089 nan 8.370 nan 0.000 0.513 194 Q N 0.126 119.949 119.800 0.039 0.000 2.141 194 Q HA 0.090 4.430 4.340 -0.000 0.000 0.248 194 Q C 1.032 177.074 176.000 0.070 0.000 0.834 194 Q CA 0.168 56.022 55.803 0.084 0.000 1.096 194 Q CB 0.724 29.550 28.738 0.147 0.000 1.189 194 Q HN 0.419 nan 8.270 nan 0.000 0.471 195 T N -2.137 112.422 114.554 0.007 0.000 3.051 195 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 195 T C 1.537 176.202 174.700 -0.058 0.000 1.127 195 T CA 1.121 63.220 62.100 -0.002 0.000 1.107 195 T CB -0.059 68.808 68.868 -0.002 0.000 0.898 195 T HN 0.524 nan 8.240 nan 0.000 0.517 196 E N 0.508 120.603 120.200 -0.174 0.000 2.267 196 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 196 E C 0.970 177.393 176.600 -0.296 0.000 0.998 196 E CA 1.069 57.300 56.400 -0.282 0.000 0.830 196 E CB -0.743 28.699 29.700 -0.430 0.000 0.751 196 E HN 0.665 nan 8.360 nan 0.000 0.491 197 Y N 0.643 120.975 120.300 0.054 0.000 2.553 197 Y HA 0.167 4.716 4.550 -0.001 0.000 0.303 197 Y C 1.537 177.480 175.900 0.073 0.000 1.194 197 Y CA 0.353 58.515 58.100 0.103 0.000 1.305 197 Y CB 0.106 38.671 38.460 0.174 0.000 1.045 197 Y HN 0.056 nan 8.280 nan 0.000 0.514 198 L N -0.756 120.531 121.223 0.108 0.000 2.640 198 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 198 L C 0.390 177.288 176.870 0.047 0.000 1.123 198 L CA 0.095 54.979 54.840 0.072 0.000 0.900 198 L CB 0.200 42.285 42.059 0.045 0.000 1.146 198 L HN -0.062 nan 8.230 nan 0.000 0.484 199 E N 1.026 121.242 120.200 0.027 0.000 2.200 199 E HA 0.007 4.356 4.350 -0.000 0.000 0.283 199 E C 0.597 177.212 176.600 0.025 0.000 1.015 199 E CA 0.010 56.417 56.400 0.011 0.000 0.819 199 E CB 1.857 31.544 29.700 -0.021 0.000 1.081 199 E HN 0.154 nan 8.360 nan 0.000 0.397 200 E N 3.935 124.152 120.200 0.027 0.000 2.086 200 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 200 E C 1.578 178.191 176.600 0.022 0.000 1.012 200 E CA 1.557 57.976 56.400 0.031 0.000 0.812 200 E CB 0.190 29.907 29.700 0.029 0.000 0.743 200 E HN 0.350 nan 8.360 nan 0.000 0.453 201 R N -0.173 120.333 120.500 0.010 0.000 2.096 201 R HA -0.182 4.157 4.340 -0.000 0.000 0.240 201 R C 2.563 178.864 176.300 0.003 0.000 1.139 201 R CA 1.988 58.089 56.100 0.001 0.000 0.952 201 R CB -0.189 30.107 30.300 -0.008 0.000 0.854 201 R HN 0.017 nan 8.270 nan 0.000 0.436 202 R N 0.652 121.153 120.500 0.002 0.000 2.073 202 R HA -0.048 4.291 4.340 -0.000 0.000 0.234 202 R C 1.955 178.289 176.300 0.056 0.000 1.134 202 R CA 1.593 57.699 56.100 0.010 0.000 0.952 202 R CB -0.441 29.839 30.300 -0.034 0.000 0.850 202 R HN 0.236 nan 8.270 nan 0.000 0.433 203 I N 0.432 121.043 120.570 0.069 0.000 2.179 203 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 203 I C 2.238 178.374 176.117 0.031 0.000 1.088 203 I CA 1.542 62.886 61.300 0.073 0.000 1.357 203 I CB -0.345 37.697 38.000 0.071 0.000 1.051 203 I HN 0.158 nan 8.210 nan 0.000 0.409 204 K N 0.583 120.995 120.400 0.020 0.000 2.032 204 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 204 K C 2.128 178.718 176.600 -0.016 0.000 1.048 204 K CA 1.919 58.206 56.287 0.000 0.000 0.927 204 K CB -0.241 32.259 32.500 -0.001 0.000 0.712 204 K HN 0.372 nan 8.250 nan 0.000 0.441 205 E N 1.105 121.298 120.200 -0.012 0.000 2.058 205 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 205 E C 1.977 178.552 176.600 -0.042 0.000 0.997 205 E CA 1.384 57.767 56.400 -0.029 0.000 0.801 205 E CB -0.101 29.589 29.700 -0.018 0.000 0.746 205 E HN 0.262 nan 8.360 nan 0.000 0.450 206 I N 0.592 121.159 120.570 -0.004 0.000 2.226 206 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 206 I C 2.461 178.561 176.117 -0.028 0.000 1.100 206 I CA 0.727 62.032 61.300 0.008 0.000 1.374 206 I CB -0.143 37.890 38.000 0.055 0.000 1.057 206 I HN 0.078 nan 8.210 nan 0.000 0.413 207 V N 0.881 120.771 119.914 -0.041 0.000 2.307 207 V HA -0.294 3.826 4.120 -0.000 0.000 0.245 207 V C 2.528 178.570 176.094 -0.087 0.000 1.045 207 V CA 1.886 64.152 62.300 -0.056 0.000 1.024 207 V CB -0.661 31.134 31.823 -0.046 0.000 0.651 207 V HN 0.415 nan 8.190 nan 0.000 0.449 208 K N 0.274 120.617 120.400 -0.096 0.000 2.057 208 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 208 K C 2.301 178.791 176.600 -0.183 0.000 1.049 208 K CA 1.810 58.016 56.287 -0.135 0.000 0.931 208 K CB -0.135 32.301 32.500 -0.107 0.000 0.714 208 K HN 0.352 nan 8.250 nan 0.000 0.440 209 K N -0.843 119.436 120.400 -0.202 0.000 2.057 209 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 209 K C 1.449 177.801 176.600 -0.414 0.000 1.050 209 K CA 1.372 57.448 56.287 -0.352 0.000 0.935 209 K CB 0.110 32.311 32.500 -0.498 0.000 0.715 209 K HN 0.316 nan 8.250 nan 0.000 0.439 210 H N -2.229 116.782 119.070 -0.098 0.000 3.255 210 H HA 0.252 4.808 4.556 0.001 0.000 0.256 210 H C 0.197 175.467 175.328 -0.097 0.000 1.049 210 H CA 0.157 56.152 56.048 -0.088 0.000 1.202 210 H CB 1.342 31.050 29.762 -0.090 0.000 1.497 210 H HN -0.027 nan 8.280 nan 0.000 0.503 211 S N 2.085 117.774 115.700 -0.018 0.000 2.809 211 S HA 0.016 4.486 4.470 -0.000 0.000 0.248 211 S C 1.735 176.267 174.600 -0.113 0.000 1.071 211 S CA -0.364 57.810 58.200 -0.043 0.000 1.059 211 S CB 0.703 63.880 63.200 -0.039 0.000 0.923 211 S HN 0.387 nan 8.310 nan 0.000 0.516 212 Q N 0.467 120.120 119.800 -0.245 0.000 2.230 212 Q HA 0.026 4.366 4.340 -0.000 0.000 0.202 212 Q C 0.201 175.887 176.000 -0.525 0.000 0.963 212 Q CA 1.424 56.949 55.803 -0.464 0.000 0.866 212 Q CB -0.483 27.826 28.738 -0.715 0.000 0.931 212 Q HN 0.577 nan 8.270 nan 0.000 0.452 213 F N 1.092 121.037 119.950 -0.008 0.000 2.647 213 F HA 0.344 4.869 4.527 -0.004 0.000 0.300 213 F C 0.516 176.304 175.800 -0.020 0.000 1.106 213 F CA -1.431 56.559 58.000 -0.016 0.000 1.313 213 F CB 0.328 39.317 39.000 -0.019 0.000 1.007 213 F HN -0.124 nan 8.300 nan 0.000 0.536 214 I N 0.962 121.597 120.570 0.108 0.000 2.752 214 I HA -0.062 4.108 4.170 -0.000 0.000 0.289 214 I C 1.714 177.855 176.117 0.041 0.000 1.197 214 I CA 0.441 61.796 61.300 0.091 0.000 1.432 214 I CB 0.083 38.136 38.000 0.088 0.000 1.359 214 I HN 0.292 nan 8.210 nan 0.000 0.571 215 G N 6.555 115.313 108.800 -0.070 0.000 3.234 215 G HA2 0.014 3.974 3.960 -0.000 0.000 0.221 215 G HA3 0.014 3.974 3.960 -0.000 0.000 0.221 215 G C -0.123 174.380 174.900 -0.661 0.000 1.229 215 G CA 0.216 45.106 45.100 -0.349 0.000 0.909 215 G HN 0.531 nan 8.290 nan 0.000 0.510 216 Y N -1.113 119.215 120.300 0.046 0.000 2.534 216 Y HA 0.410 4.961 4.550 0.001 0.000 0.345 216 Y C -2.294 173.642 175.900 0.060 0.000 1.031 216 Y CA -2.669 55.464 58.100 0.055 0.000 1.022 216 Y CB 1.915 40.409 38.460 0.056 0.000 1.292 216 Y HN -0.130 nan 8.280 nan 0.000 0.459 217 P HA 0.255 nan 4.420 nan 0.000 0.271 217 P C -0.731 176.669 177.300 0.167 0.000 1.216 217 P CA 0.295 63.496 63.100 0.169 0.000 0.771 217 P CB 0.680 32.478 31.700 0.163 0.000 0.864 218 I N 2.477 123.113 120.570 0.110 0.000 2.354 218 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 218 I C 0.135 176.305 176.117 0.088 0.000 1.007 218 I CA -0.212 61.132 61.300 0.072 0.000 1.167 218 I CB 1.384 39.407 38.000 0.038 0.000 1.320 218 I HN 0.149 nan 8.210 nan 0.000 0.458 219 T N 7.113 121.739 114.554 0.119 0.000 2.758 219 T HA 0.360 4.709 4.350 -0.000 0.000 0.285 219 T C -0.413 174.425 174.700 0.229 0.000 0.981 219 T CA -0.371 61.844 62.100 0.191 0.000 0.965 219 T CB 1.280 70.325 68.868 0.295 0.000 0.927 219 T HN 0.217 nan 8.240 nan 0.000 0.448 220 L N 5.561 126.897 121.223 0.188 0.000 2.261 220 L HA 0.500 4.839 4.340 -0.000 0.000 0.289 220 L C -0.916 176.139 176.870 0.307 0.000 1.059 220 L CA -0.456 54.500 54.840 0.193 0.000 0.816 220 L CB -0.595 41.523 42.059 0.098 0.000 1.191 220 L HN 0.395 nan 8.230 nan 0.000 0.431 221 F N 4.380 124.333 119.950 0.006 0.000 2.459 221 F HA 0.277 4.804 4.527 -0.001 0.000 0.346 221 F C 0.658 176.464 175.800 0.010 0.000 1.128 221 F CA -0.343 57.662 58.000 0.009 0.000 1.268 221 F CB 0.625 39.629 39.000 0.006 0.000 1.161 221 F HN 0.155 nan 8.300 nan 0.000 0.583 222 V N 2.373 122.378 119.914 0.153 0.000 2.743 222 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 222 V C -0.050 176.097 176.094 0.088 0.000 1.057 222 V CA -0.989 61.359 62.300 0.081 0.000 1.006 222 V CB 1.541 33.375 31.823 0.019 0.000 1.024 222 V HN 0.619 nan 8.190 nan 0.000 0.473 223 E N 2.259 122.498 120.200 0.065 0.000 2.204 223 E HA 0.746 5.095 4.350 -0.000 0.000 0.276 223 E C -0.074 176.547 176.600 0.035 0.000 0.974 223 E CA -0.364 56.070 56.400 0.056 0.000 0.815 223 E CB 1.692 31.422 29.700 0.051 0.000 1.119 223 E HN 0.781 nan 8.360 nan 0.000 0.393 224 K N 0.000 120.419 120.400 0.031 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543