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 3ewz_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLGV 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.301 176.300 0.001 0.000 1.140 223 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 223 M CB 0.000 32.605 32.600 0.007 0.000 1.302 224 E N 2.655 122.844 120.200 -0.018 0.000 2.194 224 E HA 0.663 5.019 4.350 0.009 0.000 0.284 224 E C -1.316 175.259 176.600 -0.041 0.000 1.035 224 E CA -0.092 56.291 56.400 -0.028 0.000 0.836 224 E CB 0.920 30.585 29.700 -0.059 0.000 1.070 224 E HN 0.504 nan 8.360 nan 0.000 0.401 225 L N 3.250 124.464 121.223 -0.015 0.000 2.331 225 L HA 0.440 4.785 4.340 0.009 0.000 0.275 225 L C 0.395 177.255 176.870 -0.016 0.000 1.022 225 L CA -1.062 53.775 54.840 -0.005 0.000 0.812 225 L CB 1.755 43.836 42.059 0.036 0.000 1.257 225 L HN 0.617 nan 8.230 nan 0.000 0.435 226 S N 0.611 116.305 115.700 -0.010 0.000 2.580 226 S HA 0.139 4.614 4.470 0.009 0.000 0.266 226 S C 1.005 175.667 174.600 0.102 0.000 1.354 226 S CA -0.182 58.037 58.200 0.031 0.000 1.008 226 S CB 0.245 63.496 63.200 0.085 0.000 0.898 226 S HN 0.472 nan 8.310 nan 0.000 0.555 227 F N 0.845 120.920 119.950 0.208 0.000 2.171 227 F HA 0.035 4.567 4.527 0.008 0.000 0.300 227 F C 2.754 178.607 175.800 0.088 0.000 1.090 227 F CA 0.869 58.913 58.000 0.073 0.000 1.293 227 F CB -0.832 38.155 39.000 -0.022 0.000 1.013 227 F HN 0.808 nan 8.300 nan 0.000 0.486 228 G N -0.360 108.616 108.800 0.294 0.000 2.408 228 G HA2 -0.168 3.797 3.960 0.009 0.000 0.217 228 G HA3 -0.168 3.797 3.960 0.009 0.000 0.217 228 G C 1.803 176.782 174.900 0.133 0.000 1.150 228 G CA 0.733 45.949 45.100 0.194 0.000 0.776 228 G HN 0.423 nan 8.290 nan 0.000 0.542 229 A N 0.729 123.622 122.820 0.121 0.000 1.929 229 A HA 0.090 4.415 4.320 0.009 0.000 0.216 229 A C 2.411 180.045 177.584 0.083 0.000 1.176 229 A CA 1.341 53.428 52.037 0.083 0.000 0.628 229 A CB -0.306 18.731 19.000 0.063 0.000 0.816 229 A HN 0.331 nan 8.150 nan 0.000 0.444 230 R N -0.371 120.197 120.500 0.114 0.000 2.148 230 R HA -0.026 4.319 4.340 0.009 0.000 0.227 230 R C 2.256 178.602 176.300 0.077 0.000 1.103 230 R CA 0.973 57.137 56.100 0.107 0.000 0.983 230 R CB -0.404 29.992 30.300 0.159 0.000 0.874 230 R HN 0.491 nan 8.270 nan 0.000 0.451 231 A N 1.134 124.005 122.820 0.084 0.000 2.125 231 A HA -0.159 4.167 4.320 0.009 0.000 0.219 231 A C 1.368 178.966 177.584 0.024 0.000 1.156 231 A CA 1.252 53.317 52.037 0.047 0.000 0.671 231 A CB -0.106 18.927 19.000 0.056 0.000 0.794 231 A HN 0.331 nan 8.150 nan 0.000 0.459 232 E N -0.780 119.439 120.200 0.032 0.000 2.498 232 E HA 0.241 4.596 4.350 0.009 0.000 0.203 232 E C -0.473 176.136 176.600 0.015 0.000 1.013 232 E CA -0.459 55.953 56.400 0.019 0.000 0.927 232 E CB 0.164 29.880 29.700 0.026 0.000 1.012 232 E HN 0.524 nan 8.360 nan 0.000 0.482 233 L N 2.076 123.310 121.223 0.018 0.000 2.514 233 L HA -0.011 4.335 4.340 0.009 0.000 0.280 233 L C -1.375 175.497 176.870 0.003 0.000 1.223 233 L CA -0.992 53.858 54.840 0.017 0.000 0.864 233 L CB 0.223 42.296 42.059 0.023 0.000 1.118 233 L HN -0.147 nan 8.230 nan 0.000 0.494 234 P HA -0.141 nan 4.420 nan 0.000 0.216 234 P C 0.817 178.111 177.300 -0.009 0.000 1.150 234 P CA 1.495 64.595 63.100 0.000 0.000 0.843 234 P CB 0.160 31.865 31.700 0.008 0.000 0.787 235 R N -1.718 118.778 120.500 -0.008 0.000 2.359 235 R HA 0.190 4.535 4.340 0.009 0.000 0.231 235 R C 0.475 176.740 176.300 -0.058 0.000 0.913 235 R CA -0.566 55.523 56.100 -0.019 0.000 1.075 235 R CB -0.365 29.939 30.300 0.007 0.000 1.087 235 R HN 0.175 nan 8.270 nan 0.000 0.515 236 I N 1.432 121.968 120.570 -0.056 0.000 2.648 236 I HA -0.109 4.066 4.170 0.009 0.000 0.284 236 I C 0.548 176.626 176.117 -0.066 0.000 1.153 236 I CA 0.021 61.276 61.300 -0.075 0.000 1.426 236 I CB 0.202 38.173 38.000 -0.048 0.000 1.381 236 I HN 0.130 nan 8.210 nan 0.000 0.571 237 H N 8.843 127.811 119.070 -0.170 0.000 2.652 237 H HA 0.203 4.765 4.556 0.010 0.000 0.349 237 H C -1.952 173.301 175.328 -0.126 0.000 1.099 237 H CA -1.643 54.323 56.048 -0.135 0.000 1.417 237 H CB 1.401 31.060 29.762 -0.172 0.000 1.457 237 H HN 0.438 nan 8.280 nan 0.000 0.568 238 P HA -0.163 nan 4.420 nan 0.000 0.218 238 P C 1.587 178.847 177.300 -0.067 0.000 1.148 238 P CA 0.753 63.724 63.100 -0.215 0.000 0.822 238 P CB 0.372 31.770 31.700 -0.505 0.000 0.784 239 V N -0.057 119.991 119.914 0.224 0.000 2.379 239 V HA -0.193 3.932 4.120 0.009 0.000 0.245 239 V C 2.447 178.537 176.094 -0.007 0.000 1.044 239 V CA 2.107 64.465 62.300 0.097 0.000 1.036 239 V CB -1.644 30.222 31.823 0.072 0.000 0.664 239 V HN 0.098 nan 8.190 nan 0.000 0.453 240 A N -0.730 122.083 122.820 -0.012 0.000 1.898 240 A HA -0.216 4.110 4.320 0.009 0.000 0.216 240 A C 2.549 180.100 177.584 -0.055 0.000 1.181 240 A CA 2.141 54.128 52.037 -0.083 0.000 0.620 240 A CB -0.733 18.193 19.000 -0.124 0.000 0.819 240 A HN 0.460 nan 8.150 nan 0.000 0.442 241 S N -0.498 115.178 115.700 -0.039 0.000 2.356 241 S HA -0.207 4.269 4.470 0.009 0.000 0.223 241 S C 2.139 176.718 174.600 -0.034 0.000 1.032 241 S CA 1.919 60.098 58.200 -0.036 0.000 1.005 241 S CB -0.324 62.845 63.200 -0.052 0.000 0.867 241 S HN 0.615 nan 8.310 nan 0.000 0.449 242 K N 0.100 120.471 120.400 -0.048 0.000 2.063 242 K HA -0.146 4.179 4.320 0.009 0.000 0.208 242 K C 2.162 178.745 176.600 -0.028 0.000 1.048 242 K CA 1.646 57.910 56.287 -0.039 0.000 0.928 242 K CB -0.378 32.095 32.500 -0.044 0.000 0.713 242 K HN 0.374 nan 8.250 nan 0.000 0.442 243 L N 1.476 122.675 121.223 -0.040 0.000 2.017 243 L HA -0.124 4.222 4.340 0.009 0.000 0.208 243 L C 2.006 178.832 176.870 -0.074 0.000 1.073 243 L CA 1.531 56.338 54.840 -0.055 0.000 0.745 243 L CB -0.447 41.561 42.059 -0.086 0.000 0.894 243 L HN 0.231 nan 8.230 nan 0.000 0.432 244 L N -0.803 120.380 121.223 -0.066 0.000 2.083 244 L HA -0.208 4.138 4.340 0.009 0.000 0.209 244 L C 2.786 179.676 176.870 0.035 0.000 1.083 244 L CA 1.322 56.138 54.840 -0.040 0.000 0.752 244 L CB -0.467 41.610 42.059 0.030 0.000 0.899 244 L HN 0.250 nan 8.230 nan 0.000 0.433 245 R N -0.031 120.486 120.500 0.029 0.000 2.075 245 R HA -0.158 4.187 4.340 0.009 0.000 0.232 245 R C 2.234 178.561 176.300 0.046 0.000 1.126 245 R CA 1.560 57.689 56.100 0.050 0.000 0.963 245 R CB -0.415 29.901 30.300 0.027 0.000 0.858 245 R HN 0.328 nan 8.270 nan 0.000 0.435 246 L N -2.009 119.225 121.223 0.017 0.000 2.179 246 L HA 0.073 4.419 4.340 0.009 0.000 0.208 246 L C 2.052 178.924 176.870 0.003 0.000 1.096 246 L CA 1.410 56.257 54.840 0.013 0.000 0.779 246 L CB -0.514 41.553 42.059 0.013 0.000 0.922 246 L HN -0.020 nan 8.230 nan 0.000 0.443 247 M N -0.324 119.269 119.600 -0.013 0.000 2.086 247 M HA -0.191 4.294 4.480 0.009 0.000 0.261 247 M C 2.476 178.850 176.300 0.122 0.000 1.067 247 M CA 2.000 57.288 55.300 -0.021 0.000 1.116 247 M CB -0.383 32.078 32.600 -0.232 0.000 1.348 247 M HN 0.383 nan 8.290 nan 0.000 0.407 248 Q N 0.813 120.752 119.800 0.232 0.000 2.079 248 Q HA -0.173 4.173 4.340 0.009 0.000 0.200 248 Q C 1.885 177.975 176.000 0.150 0.000 0.974 248 Q CA 1.788 57.807 55.803 0.359 0.000 0.840 248 Q CB -0.159 28.772 28.738 0.322 0.000 0.898 248 Q HN 0.384 nan 8.270 nan 0.000 0.430 249 K N -0.239 120.202 120.400 0.069 0.000 2.057 249 K HA -0.132 4.194 4.320 0.009 0.000 0.206 249 K C 1.376 177.946 176.600 -0.050 0.000 1.050 249 K CA 1.389 57.688 56.287 0.021 0.000 0.935 249 K CB 0.058 32.570 32.500 0.020 0.000 0.715 249 K HN 0.054 nan 8.250 nan 0.000 0.439 250 K N 0.343 120.684 120.400 -0.099 0.000 2.367 250 K HA 0.053 4.378 4.320 0.009 0.000 0.194 250 K C -0.602 175.792 176.600 -0.344 0.000 1.027 250 K CA 0.171 56.366 56.287 -0.152 0.000 1.075 250 K CB 0.573 33.021 32.500 -0.087 0.000 0.845 250 K HN 0.174 nan 8.250 nan 0.000 0.529 251 E N 1.147 120.989 120.200 -0.598 0.000 2.252 251 E HA -0.200 4.156 4.350 0.009 0.000 0.218 251 E C -0.682 175.211 176.600 -1.178 0.000 1.253 251 E CA 0.549 56.023 56.400 -1.543 0.000 0.705 251 E CB -1.396 27.547 29.700 -1.262 0.000 1.172 251 E HN 0.144 nan 8.360 nan 0.000 0.369 252 T N 0.637 114.852 114.554 -0.564 0.000 2.971 252 T HA 0.402 4.757 4.350 0.009 0.000 0.304 252 T C -0.462 174.298 174.700 0.100 0.000 1.038 252 T CA -0.612 61.431 62.100 -0.094 0.000 1.007 252 T CB 0.823 69.639 68.868 -0.086 0.000 1.055 252 T HN 0.261 nan 8.240 nan 0.000 0.451 253 N N 4.523 123.360 118.700 0.228 0.000 2.433 253 N HA 0.189 4.935 4.740 0.009 0.000 0.270 253 N C -0.640 174.918 175.510 0.080 0.000 1.354 253 N CA -0.495 52.606 53.050 0.085 0.000 0.889 253 N CB 0.206 38.755 38.487 0.103 0.000 1.285 253 N HN 0.404 nan 8.380 nan 0.000 0.503 254 L N 0.724 121.988 121.223 0.068 0.000 2.282 254 L HA 0.502 4.847 4.340 0.009 0.000 0.288 254 L C -0.777 176.089 176.870 -0.007 0.000 1.033 254 L CA -0.850 54.016 54.840 0.044 0.000 0.807 254 L CB 1.233 43.325 42.059 0.055 0.000 1.209 254 L HN 0.274 nan 8.230 nan 0.000 0.423 255 C N 6.744 126.038 119.300 -0.009 0.000 2.264 255 C HA 0.554 5.020 4.460 0.009 0.000 0.324 255 C C -0.129 174.824 174.990 -0.063 0.000 1.267 255 C CA -1.030 57.975 59.018 -0.022 0.000 1.618 255 C CB -0.149 27.615 27.740 0.039 0.000 2.278 255 C HN 0.862 nan 8.230 nan 0.000 0.499 256 L N 5.981 127.137 121.223 -0.112 0.000 2.360 256 L HA 0.384 4.729 4.340 0.009 0.000 0.276 256 L C 0.491 177.287 176.870 -0.123 0.000 1.121 256 L CA 0.930 55.688 54.840 -0.137 0.000 0.845 256 L CB 1.283 43.234 42.059 -0.179 0.000 1.143 256 L HN 0.746 nan 8.230 nan 0.000 0.452 257 S N 4.510 120.142 115.700 -0.113 0.000 2.415 257 S HA 0.621 5.097 4.470 0.009 0.000 0.313 257 S C 0.256 174.803 174.600 -0.088 0.000 1.067 257 S CA -0.398 57.737 58.200 -0.108 0.000 1.099 257 S CB 0.101 63.253 63.200 -0.079 0.000 0.991 257 S HN 0.850 nan 8.310 nan 0.000 0.491 258 A N 4.565 127.328 122.820 -0.095 0.000 3.126 258 A HA 0.296 4.621 4.320 0.009 0.000 0.268 258 A C -0.134 177.430 177.584 -0.032 0.000 1.605 258 A CA -0.573 51.423 52.037 -0.068 0.000 1.305 258 A CB -0.202 18.751 19.000 -0.078 0.000 1.160 258 A HN 0.729 nan 8.150 nan 0.000 0.609 259 D N 2.011 122.405 120.400 -0.009 0.000 2.551 259 D HA 0.282 4.928 4.640 0.009 0.000 0.223 259 D C 0.240 176.545 176.300 0.008 0.000 1.144 259 D CA 0.509 54.526 54.000 0.028 0.000 1.025 259 D CB 0.572 41.402 40.800 0.049 0.000 1.085 259 D HN 0.392 nan 8.370 nan 0.000 0.506 260 V N -1.694 118.223 119.914 0.005 0.000 3.074 260 V HA 0.516 4.641 4.120 0.009 0.000 0.314 260 V C 0.829 176.928 176.094 0.008 0.000 1.117 260 V CA -0.762 61.538 62.300 0.001 0.000 1.014 260 V CB 2.133 33.953 31.823 -0.005 0.000 1.057 260 V HN 0.041 nan 8.190 nan 0.000 0.438 261 S N 1.634 117.339 115.700 0.008 0.000 2.503 261 S HA 0.464 4.939 4.470 0.009 0.000 0.215 261 S C 0.242 174.855 174.600 0.023 0.000 1.003 261 S CA 0.150 58.360 58.200 0.016 0.000 0.910 261 S CB -0.362 62.844 63.200 0.011 0.000 0.790 261 S HN 0.566 nan 8.310 nan 0.000 0.514 262 L N 0.238 121.471 121.223 0.015 0.000 2.386 262 L HA 0.536 4.881 4.340 0.009 0.000 0.271 262 L C 1.042 177.916 176.870 0.007 0.000 0.993 262 L CA -0.705 54.143 54.840 0.013 0.000 0.819 262 L CB 1.572 43.635 42.059 0.007 0.000 1.294 262 L HN 0.048 nan 8.230 nan 0.000 0.414 263 A N 2.683 125.505 122.820 0.003 0.000 1.940 263 A HA -0.201 4.124 4.320 0.009 0.000 0.219 263 A C 2.215 179.789 177.584 -0.017 0.000 1.176 263 A CA 1.951 53.979 52.037 -0.015 0.000 0.631 263 A CB -0.473 18.504 19.000 -0.039 0.000 0.814 263 A HN 0.918 nan 8.150 nan 0.000 0.446 264 R N -0.311 120.182 120.500 -0.012 0.000 2.091 264 R HA -0.184 4.161 4.340 0.009 0.000 0.238 264 R C 2.146 178.443 176.300 -0.006 0.000 1.136 264 R CA 1.904 57.998 56.100 -0.009 0.000 0.959 264 R CB -0.287 30.009 30.300 -0.007 0.000 0.856 264 R HN 0.698 nan 8.270 nan 0.000 0.437 265 E N 0.039 120.236 120.200 -0.006 0.000 2.107 265 E HA -0.166 4.190 4.350 0.009 0.000 0.191 265 E C 1.999 178.593 176.600 -0.010 0.000 0.982 265 E CA 0.758 57.154 56.400 -0.007 0.000 0.809 265 E CB -0.015 29.681 29.700 -0.007 0.000 0.756 265 E HN 0.286 nan 8.360 nan 0.000 0.459 266 L N 0.955 122.172 121.223 -0.011 0.000 2.012 266 L HA -0.185 4.160 4.340 0.009 0.000 0.210 266 L C 2.018 178.885 176.870 -0.004 0.000 1.073 266 L CA 1.675 56.507 54.840 -0.014 0.000 0.748 266 L CB -0.364 41.685 42.059 -0.015 0.000 0.891 266 L HN 0.190 nan 8.230 nan 0.000 0.431 267 L N -1.176 120.048 121.223 0.002 0.000 2.109 267 L HA -0.168 4.177 4.340 0.009 0.000 0.207 267 L C 2.643 179.531 176.870 0.031 0.000 1.086 267 L CA 1.100 55.953 54.840 0.022 0.000 0.760 267 L CB -0.586 41.479 42.059 0.010 0.000 0.910 267 L HN 0.382 nan 8.230 nan 0.000 0.437 268 Q N 0.039 119.847 119.800 0.013 0.000 2.084 268 Q HA -0.200 4.146 4.340 0.009 0.000 0.202 268 Q C 2.393 178.393 176.000 -0.000 0.000 0.978 268 Q CA 1.405 57.214 55.803 0.010 0.000 0.844 268 Q CB -0.154 28.585 28.738 0.001 0.000 0.898 268 Q HN 0.488 nan 8.270 nan 0.000 0.426 269 L N -0.017 121.196 121.223 -0.016 0.000 2.046 269 L HA -0.198 4.148 4.340 0.009 0.000 0.208 269 L C 2.493 179.325 176.870 -0.063 0.000 1.077 269 L CA 1.026 55.838 54.840 -0.046 0.000 0.747 269 L CB -0.552 41.472 42.059 -0.058 0.000 0.896 269 L HN 0.229 nan 8.230 nan 0.000 0.432 270 A N -0.458 122.348 122.820 -0.023 0.000 1.933 270 A HA -0.282 4.044 4.320 0.009 0.000 0.218 270 A C 1.974 179.624 177.584 0.110 0.000 1.175 270 A CA 2.201 54.250 52.037 0.020 0.000 0.628 270 A CB -0.540 18.569 19.000 0.181 0.000 0.814 270 A HN 0.433 nan 8.150 nan 0.000 0.444 271 D N -0.606 119.860 120.400 0.109 0.000 2.137 271 D HA 0.088 4.733 4.640 0.009 0.000 0.202 271 D C 2.067 178.343 176.300 -0.040 0.000 0.970 271 D CA 1.444 55.541 54.000 0.162 0.000 0.837 271 D CB -0.197 40.701 40.800 0.165 0.000 0.981 271 D HN 0.293 nan 8.370 nan 0.000 0.475 272 A N -0.123 122.668 122.820 -0.049 0.000 1.929 272 A HA 0.050 4.376 4.320 0.009 0.000 0.216 272 A C 2.179 179.683 177.584 -0.134 0.000 1.176 272 A CA 0.783 52.776 52.037 -0.074 0.000 0.628 272 A CB -0.374 18.601 19.000 -0.041 0.000 0.816 272 A HN 0.344 nan 8.150 nan 0.000 0.444 273 L N -1.233 119.898 121.223 -0.154 0.000 2.616 273 L HA 0.162 4.507 4.340 0.009 0.000 0.229 273 L C 2.463 179.197 176.870 -0.227 0.000 1.110 273 L CA 0.396 55.136 54.840 -0.166 0.000 0.884 273 L CB -0.409 41.564 42.059 -0.143 0.000 1.115 273 L HN 0.436 nan 8.230 nan 0.000 0.481 274 G N 2.267 110.891 108.800 -0.294 0.000 2.556 274 G HA2 -0.236 3.729 3.960 0.009 0.000 0.220 274 G HA3 -0.236 3.729 3.960 0.009 0.000 0.220 274 G C -0.801 174.036 174.900 -0.105 0.000 1.156 274 G CA 0.946 45.927 45.100 -0.199 0.000 0.766 274 G HN 0.304 nan 8.290 nan 0.000 0.583 275 P HA 0.079 nan 4.420 nan 0.000 0.226 275 P C 1.707 178.977 177.300 -0.051 0.000 1.153 275 P CA 1.082 64.139 63.100 -0.071 0.000 0.777 275 P CB 0.259 31.911 31.700 -0.081 0.000 0.794 276 S N -0.791 114.861 115.700 -0.079 0.000 2.535 276 S HA 0.173 4.649 4.470 0.009 0.000 0.214 276 S C 0.988 175.553 174.600 -0.058 0.000 0.980 276 S CA -0.202 57.959 58.200 -0.065 0.000 0.907 276 S CB -0.400 62.765 63.200 -0.058 0.000 0.790 276 S HN 0.173 nan 8.310 nan 0.000 0.510 277 I N -1.590 118.940 120.570 -0.067 0.000 2.740 277 I HA 0.476 4.652 4.170 0.009 0.000 0.303 277 I C 0.949 177.064 176.117 -0.004 0.000 1.044 277 I CA -1.217 60.038 61.300 -0.074 0.000 1.064 277 I CB 1.697 39.582 38.000 -0.192 0.000 1.249 277 I HN 0.110 nan 8.210 nan 0.000 0.433 278 C N 2.853 122.153 119.300 -0.000 0.000 2.673 278 C HA 0.535 5.000 4.460 0.009 0.000 0.264 278 C C 0.450 175.505 174.990 0.107 0.000 1.304 278 C CA -0.278 58.766 59.018 0.042 0.000 1.727 278 C CB -0.570 27.151 27.740 -0.031 0.000 1.932 278 C HN 0.866 nan 8.230 nan 0.000 0.563 279 M N 0.579 120.209 119.600 0.051 0.000 2.426 279 M HA 0.488 4.974 4.480 0.009 0.000 0.289 279 M C -2.487 173.768 176.300 -0.075 0.000 1.168 279 M CA -0.528 54.823 55.300 0.085 0.000 0.933 279 M CB 1.892 34.544 32.600 0.087 0.000 1.750 279 M HN 0.253 nan 8.290 nan 0.000 0.494 280 L N 4.179 125.378 121.223 -0.040 0.000 2.325 280 L HA 0.585 4.931 4.340 0.009 0.000 0.281 280 L C -1.066 175.811 176.870 0.011 0.000 1.004 280 L CA -0.383 54.376 54.840 -0.136 0.000 0.823 280 L CB 1.363 43.253 42.059 -0.281 0.000 1.236 280 L HN 0.729 nan 8.230 nan 0.000 0.415 281 K N 3.432 123.788 120.400 -0.074 0.000 2.211 281 K HA 0.447 4.773 4.320 0.009 0.000 0.275 281 K C -0.567 175.882 176.600 -0.251 0.000 1.024 281 K CA -0.427 55.725 56.287 -0.225 0.000 0.887 281 K CB 1.013 33.308 32.500 -0.342 0.000 1.084 281 K HN 0.692 nan 8.250 nan 0.000 0.463 282 T N 0.773 115.171 114.554 -0.261 0.000 2.925 282 T HA 0.315 4.671 4.350 0.009 0.000 0.285 282 T C -0.390 174.102 174.700 -0.346 0.000 1.021 282 T CA -0.731 61.259 62.100 -0.182 0.000 1.042 282 T CB 1.080 69.949 68.868 0.002 0.000 1.037 282 T HN 0.663 nan 8.240 nan 0.000 0.481 283 H N 1.229 120.212 119.070 -0.146 0.000 2.530 283 H HA 0.372 4.933 4.556 0.009 0.000 0.246 283 H C 1.385 176.599 175.328 -0.191 0.000 1.346 283 H CA -0.849 55.093 56.048 -0.177 0.000 1.424 283 H CB 0.787 30.460 29.762 -0.148 0.000 1.445 283 H HN 0.588 nan 8.280 nan 0.000 0.511 284 V N -0.529 119.280 119.914 -0.175 0.000 2.720 284 V HA -0.209 3.916 4.120 0.009 0.000 0.256 284 V C 1.909 177.778 176.094 -0.374 0.000 1.082 284 V CA 1.787 63.904 62.300 -0.304 0.000 1.101 284 V CB -0.068 31.445 31.823 -0.515 0.000 0.693 284 V HN 0.709 nan 8.190 nan 0.000 0.479 285 D N 0.735 120.897 120.400 -0.398 0.000 2.312 285 D HA -0.126 4.519 4.640 0.009 0.000 0.211 285 D C 1.807 178.112 176.300 0.007 0.000 0.964 285 D CA 1.095 55.039 54.000 -0.093 0.000 0.877 285 D CB -0.284 40.511 40.800 -0.009 0.000 0.924 285 D HN 0.561 nan 8.370 nan 0.000 0.515 286 I N 0.150 120.706 120.570 -0.024 0.000 3.419 286 I HA 0.018 4.193 4.170 0.009 0.000 0.286 286 I C 0.881 177.017 176.117 0.031 0.000 1.268 286 I CA -0.093 61.203 61.300 -0.006 0.000 1.414 286 I CB 0.101 38.080 38.000 -0.035 0.000 1.074 286 I HN -0.147 nan 8.210 nan 0.000 0.457 287 L N 2.078 123.336 121.223 0.059 0.000 2.410 287 L HA 0.049 4.394 4.340 0.009 0.000 0.273 287 L C 1.230 178.171 176.870 0.118 0.000 1.144 287 L CA -0.094 54.804 54.840 0.096 0.000 0.863 287 L CB 0.190 42.342 42.059 0.155 0.000 1.140 287 L HN 0.177 nan 8.230 nan 0.000 0.463 288 N N 1.988 120.739 118.700 0.084 0.000 2.396 288 N HA -0.107 4.639 4.740 0.009 0.000 0.180 288 N C 0.393 175.961 175.510 0.096 0.000 1.028 288 N CA 0.888 53.984 53.050 0.078 0.000 0.893 288 N CB 0.035 38.550 38.487 0.047 0.000 0.967 288 N HN 0.681 nan 8.380 nan 0.000 0.440 289 D N -1.387 119.076 120.400 0.106 0.000 2.837 289 D HA -0.002 4.644 4.640 0.009 0.000 0.340 289 D C -0.271 176.085 176.300 0.093 0.000 1.451 289 D CA -0.735 53.315 54.000 0.084 0.000 0.798 289 D CB -1.293 39.527 40.800 0.033 0.000 1.169 289 D HN -0.042 nan 8.370 nan 0.000 0.449 290 F N 2.911 122.891 119.950 0.050 0.000 2.623 290 F HA 0.306 4.839 4.527 0.010 0.000 0.383 290 F C 0.373 176.206 175.800 0.056 0.000 1.077 290 F CA 0.646 58.684 58.000 0.063 0.000 1.268 290 F CB 0.598 39.709 39.000 0.185 0.000 1.053 290 F HN 0.127 nan 8.300 nan 0.000 0.571 291 T N 3.536 117.520 114.554 -0.949 0.000 2.816 291 T HA 0.372 4.728 4.350 0.009 0.000 0.299 291 T C 0.490 174.510 174.700 -1.133 0.000 1.230 291 T CA -0.974 60.600 62.100 -0.877 0.000 1.007 291 T CB 1.139 69.800 68.868 -0.344 0.000 1.289 291 T HN 0.615 nan 8.240 nan 0.000 0.508 292 L N 0.481 121.352 121.223 -0.587 0.000 2.376 292 L HA 0.050 4.396 4.340 0.009 0.000 0.219 292 L C 1.877 178.585 176.870 -0.270 0.000 1.133 292 L CA 0.909 55.547 54.840 -0.337 0.000 0.816 292 L CB -0.382 41.657 42.059 -0.033 0.000 0.933 292 L HN 0.697 nan 8.230 nan 0.000 0.449 293 D N -0.430 119.819 120.400 -0.251 0.000 2.178 293 D HA -0.128 4.518 4.640 0.009 0.000 0.202 293 D C 2.310 178.491 176.300 -0.199 0.000 0.974 293 D CA 0.943 54.839 54.000 -0.173 0.000 0.841 293 D CB 0.062 40.784 40.800 -0.129 0.000 0.953 293 D HN 0.080 nan 8.370 nan 0.000 0.478 294 V N 1.136 120.874 119.914 -0.292 0.000 2.343 294 V HA -0.239 3.887 4.120 0.009 0.000 0.247 294 V C 2.358 178.295 176.094 -0.262 0.000 1.051 294 V CA 1.177 63.320 62.300 -0.262 0.000 1.036 294 V CB -0.323 31.316 31.823 -0.305 0.000 0.654 294 V HN 0.215 nan 8.190 nan 0.000 0.451 295 M N -0.193 119.181 119.600 -0.375 0.000 2.229 295 M HA -0.118 4.368 4.480 0.009 0.000 0.264 295 M C 2.111 178.301 176.300 -0.183 0.000 1.063 295 M CA 1.493 56.554 55.300 -0.399 0.000 1.114 295 M CB -1.298 30.844 32.600 -0.763 0.000 1.387 295 M HN 0.331 nan 8.290 nan 0.000 0.420 296 K N 0.657 120.976 120.400 -0.136 0.000 2.063 296 K HA -0.167 4.159 4.320 0.009 0.000 0.208 296 K C 1.840 178.407 176.600 -0.055 0.000 1.048 296 K CA 1.226 57.476 56.287 -0.062 0.000 0.928 296 K CB 0.147 32.614 32.500 -0.054 0.000 0.713 296 K HN 0.261 nan 8.250 nan 0.000 0.442 297 E N 0.654 120.810 120.200 -0.073 0.000 2.106 297 E HA -0.175 4.181 4.350 0.009 0.000 0.192 297 E C 2.036 178.619 176.600 -0.027 0.000 0.984 297 E CA 0.690 57.060 56.400 -0.049 0.000 0.806 297 E CB -0.112 29.556 29.700 -0.053 0.000 0.750 297 E HN 0.233 nan 8.360 nan 0.000 0.458 298 L N 1.144 122.346 121.223 -0.036 0.000 2.056 298 L HA -0.100 4.246 4.340 0.009 0.000 0.207 298 L C 2.176 179.061 176.870 0.025 0.000 1.078 298 L CA 1.273 56.126 54.840 0.022 0.000 0.749 298 L CB -0.338 41.718 42.059 -0.005 0.000 0.901 298 L HN 0.032 nan 8.230 nan 0.000 0.433 299 I N -1.097 119.474 120.570 0.000 0.000 2.286 299 I HA -0.296 3.879 4.170 0.009 0.000 0.248 299 I C 2.137 178.214 176.117 -0.066 0.000 1.115 299 I CA 1.561 62.857 61.300 -0.007 0.000 1.392 299 I CB -0.602 37.419 38.000 0.034 0.000 1.065 299 I HN 0.275 nan 8.210 nan 0.000 0.418 300 T N 1.215 115.737 114.554 -0.054 0.000 2.746 300 T HA -0.124 4.231 4.350 0.009 0.000 0.267 300 T C 1.929 176.561 174.700 -0.114 0.000 1.039 300 T CA 1.235 63.291 62.100 -0.073 0.000 1.142 300 T CB -0.229 68.607 68.868 -0.053 0.000 0.866 300 T HN 0.253 nan 8.240 nan 0.000 0.444 301 L N 0.549 121.725 121.223 -0.079 0.000 2.109 301 L HA 0.007 4.353 4.340 0.009 0.000 0.207 301 L C 3.003 179.712 176.870 -0.268 0.000 1.086 301 L CA 0.978 55.791 54.840 -0.046 0.000 0.760 301 L CB -0.580 41.589 42.059 0.184 0.000 0.910 301 L HN 0.230 nan 8.230 nan 0.000 0.437 302 A N 0.084 122.602 122.820 -0.503 0.000 1.933 302 A HA -0.207 4.119 4.320 0.009 0.000 0.218 302 A C 2.316 179.520 177.584 -0.633 0.000 1.175 302 A CA 1.582 52.916 52.037 -1.171 0.000 0.628 302 A CB -0.272 18.313 19.000 -0.691 0.000 0.814 302 A HN 0.307 nan 8.150 nan 0.000 0.444 303 K N -1.080 119.120 120.400 -0.333 0.000 2.103 303 K HA -0.095 4.230 4.320 0.009 0.000 0.204 303 K C 2.180 178.666 176.600 -0.190 0.000 1.052 303 K CA 1.114 57.279 56.287 -0.203 0.000 0.945 303 K CB -0.470 31.954 32.500 -0.127 0.000 0.722 303 K HN 0.596 nan 8.250 nan 0.000 0.443 304 C N 0.933 120.091 119.300 -0.236 0.000 2.473 304 C HA -0.101 4.364 4.460 0.009 0.000 0.279 304 C C 2.453 177.298 174.990 -0.241 0.000 1.250 304 C CA 0.847 59.699 59.018 -0.276 0.000 1.713 304 C CB -0.795 26.684 27.740 -0.435 0.000 2.066 304 C HN 0.448 nan 8.230 nan 0.000 0.474 305 H N 0.152 119.177 119.070 -0.075 0.000 2.551 305 H HA 0.196 4.758 4.556 0.009 0.000 0.266 305 H C 0.372 175.715 175.328 0.025 0.000 0.964 305 H CA 0.919 56.985 56.048 0.029 0.000 1.180 305 H CB -0.345 29.540 29.762 0.205 0.000 1.408 305 H HN 0.656 nan 8.280 nan 0.000 0.563 306 E N 0.080 120.273 120.200 -0.012 0.000 2.807 306 E HA -0.185 4.170 4.350 0.009 0.000 0.169 306 E C -1.144 175.510 176.600 0.089 0.000 1.548 306 E CA 0.340 56.726 56.400 -0.023 0.000 0.697 306 E CB -1.710 28.003 29.700 0.022 0.000 1.106 306 E HN 0.341 nan 8.360 nan 0.000 0.382 307 F N -1.263 118.719 119.950 0.053 0.000 2.645 307 F HA 0.685 5.218 4.527 0.009 0.000 0.310 307 F C -0.795 175.035 175.800 0.050 0.000 1.102 307 F CA -1.505 56.519 58.000 0.040 0.000 0.952 307 F CB 1.025 40.049 39.000 0.041 0.000 1.326 307 F HN -0.059 nan 8.300 nan 0.000 0.456 308 L N 2.706 124.113 121.223 0.307 0.000 2.399 308 L HA 0.514 4.860 4.340 0.009 0.000 0.266 308 L C -0.352 176.744 176.870 0.376 0.000 1.114 308 L CA -0.905 54.074 54.840 0.232 0.000 0.804 308 L CB 1.587 43.723 42.059 0.129 0.000 1.146 308 L HN 0.614 nan 8.230 nan 0.000 0.451 309 I N 2.201 122.961 120.570 0.317 0.000 2.336 309 I HA 0.222 4.398 4.170 0.009 0.000 0.292 309 I C -0.793 175.534 176.117 0.350 0.000 0.991 309 I CA -0.220 61.300 61.300 0.367 0.000 1.227 309 I CB 1.393 39.644 38.000 0.418 0.000 1.366 309 I HN 0.303 nan 8.210 nan 0.000 0.466 310 F N 7.019 127.046 119.950 0.128 0.000 2.445 310 F HA 0.458 4.990 4.527 0.008 0.000 0.348 310 F C -0.231 175.584 175.800 0.025 0.000 1.125 310 F CA -1.429 56.593 58.000 0.037 0.000 0.983 310 F CB 1.093 40.081 39.000 -0.019 0.000 1.198 310 F HN 0.390 nan 8.300 nan 0.000 0.436 311 E N 3.944 124.205 120.200 0.101 0.000 2.152 311 E HA 0.139 4.494 4.350 0.009 0.000 0.285 311 E C -0.730 175.643 176.600 -0.378 0.000 1.043 311 E CA -0.023 56.288 56.400 -0.148 0.000 0.839 311 E CB 0.587 30.262 29.700 -0.042 0.000 1.069 311 E HN 0.488 nan 8.360 nan 0.000 0.399 312 D N 4.033 123.994 120.400 -0.731 0.000 2.801 312 D HA 0.041 4.687 4.640 0.009 0.000 0.232 312 D C 0.744 176.849 176.300 -0.324 0.000 1.128 312 D CA -0.054 53.522 54.000 -0.706 0.000 1.003 312 D CB -0.025 40.156 40.800 -1.031 0.000 1.110 312 D HN 0.361 nan 8.370 nan 0.000 0.477 313 R N 1.607 121.926 120.500 -0.302 0.000 2.153 313 R HA 0.041 4.386 4.340 0.009 0.000 0.218 313 R C 0.415 176.472 176.300 -0.406 0.000 1.072 313 R CA 0.537 56.374 56.100 -0.437 0.000 0.990 313 R CB -0.187 29.606 30.300 -0.846 0.000 0.889 313 R HN 0.085 nan 8.270 nan 0.000 0.452 314 K N 0.352 120.589 120.400 -0.272 0.000 3.257 314 K HA -0.188 4.138 4.320 0.009 0.000 0.270 314 K C -1.026 175.533 176.600 -0.067 0.000 0.984 314 K CA 0.409 56.606 56.287 -0.150 0.000 0.739 314 K CB -1.872 30.602 32.500 -0.043 0.000 1.351 314 K HN 0.092 nan 8.250 nan 0.000 0.463 315 F N 0.722 120.680 119.950 0.014 0.000 2.623 315 F HA 0.007 4.539 4.527 0.008 0.000 0.383 315 F C 1.311 177.159 175.800 0.080 0.000 1.077 315 F CA 0.944 58.964 58.000 0.033 0.000 1.268 315 F CB 0.661 39.647 39.000 -0.022 0.000 1.053 315 F HN 0.328 nan 8.300 nan 0.000 0.571 316 A N 2.255 125.239 122.820 0.274 0.000 3.019 316 A HA 0.361 4.687 4.320 0.009 0.000 0.202 316 A C -0.735 176.937 177.584 0.148 0.000 0.924 316 A CA -0.376 51.793 52.037 0.221 0.000 1.156 316 A CB -0.227 18.924 19.000 0.253 0.000 1.265 316 A HN 0.601 nan 8.150 nan 0.000 0.526 317 D N -0.376 120.106 120.400 0.137 0.000 2.752 317 D HA 0.443 5.088 4.640 0.009 0.000 0.313 317 D C 0.221 176.562 176.300 0.067 0.000 1.225 317 D CA -0.377 53.679 54.000 0.093 0.000 0.976 317 D CB 1.348 42.204 40.800 0.094 0.000 1.443 317 D HN 0.524 nan 8.370 nan 0.000 0.515 318 I N -0.887 119.713 120.570 0.049 0.000 3.003 318 I HA 0.260 4.435 4.170 0.009 0.000 0.294 318 I C 1.473 177.601 176.117 0.019 0.000 1.237 318 I CA 0.101 61.419 61.300 0.029 0.000 1.417 318 I CB 0.358 38.373 38.000 0.025 0.000 1.340 318 I HN 0.386 nan 8.210 nan 0.000 0.594 319 G N 3.762 112.563 108.800 0.002 0.000 2.469 319 G HA2 -0.333 3.632 3.960 0.009 0.000 0.219 319 G HA3 -0.333 3.632 3.960 0.009 0.000 0.219 319 G C 1.347 176.237 174.900 -0.015 0.000 1.150 319 G CA 1.102 46.190 45.100 -0.019 0.000 0.763 319 G HN 0.943 nan 8.290 nan 0.000 0.561 320 N N -0.048 118.651 118.700 -0.001 0.000 2.166 320 N HA -0.113 4.633 4.740 0.009 0.000 0.186 320 N C 2.071 177.590 175.510 0.013 0.000 1.019 320 N CA 1.723 54.775 53.050 0.002 0.000 0.856 320 N CB -0.052 38.439 38.487 0.007 0.000 0.993 320 N HN 0.263 nan 8.380 nan 0.000 0.426 321 T N 0.761 115.331 114.554 0.027 0.000 2.809 321 T HA -0.065 4.291 4.350 0.009 0.000 0.260 321 T C 2.061 176.802 174.700 0.069 0.000 1.039 321 T CA 1.378 63.509 62.100 0.051 0.000 1.141 321 T CB -0.283 68.624 68.868 0.064 0.000 0.869 321 T HN 0.304 nan 8.240 nan 0.000 0.437 322 V N 1.004 120.948 119.914 0.050 0.000 2.515 322 V HA -0.059 4.067 4.120 0.009 0.000 0.250 322 V C 2.299 178.340 176.094 -0.089 0.000 1.058 322 V CA 1.780 64.089 62.300 0.016 0.000 1.064 322 V CB -0.834 30.955 31.823 -0.058 0.000 0.675 322 V HN 0.355 nan 8.190 nan 0.000 0.461 323 K N 0.816 121.183 120.400 -0.055 0.000 2.063 323 K HA -0.234 4.092 4.320 0.009 0.000 0.208 323 K C 2.279 178.893 176.600 0.022 0.000 1.048 323 K CA 2.133 58.402 56.287 -0.030 0.000 0.928 323 K CB -0.197 32.285 32.500 -0.030 0.000 0.713 323 K HN 0.564 nan 8.250 nan 0.000 0.442 324 K N 0.167 120.592 120.400 0.041 0.000 2.103 324 K HA -0.110 4.215 4.320 0.009 0.000 0.204 324 K C 2.248 178.920 176.600 0.120 0.000 1.052 324 K CA 1.303 57.627 56.287 0.061 0.000 0.945 324 K CB 0.022 32.553 32.500 0.052 0.000 0.722 324 K HN 0.295 nan 8.250 nan 0.000 0.443 325 Q N -0.569 119.344 119.800 0.187 0.000 2.291 325 Q HA -0.156 4.190 4.340 0.009 0.000 0.205 325 Q C 1.601 177.895 176.000 0.489 0.000 0.970 325 Q CA 1.049 57.054 55.803 0.337 0.000 0.876 325 Q CB -0.003 29.013 28.738 0.464 0.000 0.935 325 Q HN 0.322 nan 8.270 nan 0.000 0.455 326 Y N 1.024 121.405 120.300 0.135 0.000 2.301 326 Y HA -0.039 4.518 4.550 0.011 0.000 0.295 326 Y C 1.997 177.927 175.900 0.050 0.000 1.119 326 Y CA 1.240 59.380 58.100 0.068 0.000 1.162 326 Y CB 0.141 38.407 38.460 -0.324 0.000 1.046 326 Y HN 0.020 nan 8.280 nan 0.000 0.538 327 E N -0.409 119.785 120.200 -0.011 0.000 2.086 327 E HA 0.134 4.490 4.350 0.009 0.000 0.190 327 E C 1.247 177.837 176.600 -0.017 0.000 0.975 327 E CA 0.686 57.012 56.400 -0.124 0.000 0.813 327 E CB -0.193 29.446 29.700 -0.101 0.000 0.768 327 E HN 0.443 nan 8.360 nan 0.000 0.457 328 G N -0.856 107.973 108.800 0.047 0.000 3.008 328 G HA2 0.503 4.469 3.960 0.009 0.000 0.181 328 G HA3 0.503 4.469 3.960 0.009 0.000 0.181 328 G C 0.226 175.172 174.900 0.077 0.000 1.309 328 G CA -0.222 44.909 45.100 0.052 0.000 1.009 328 G HN 0.502 nan 8.290 nan 0.000 0.584 329 G N -0.945 107.882 108.800 0.045 0.000 2.692 329 G HA2 -0.143 3.823 3.960 0.009 0.000 0.248 329 G HA3 -0.143 3.823 3.960 0.009 0.000 0.248 329 G C 1.005 175.903 174.900 -0.004 0.000 1.340 329 G CA 0.509 45.613 45.100 0.007 0.000 0.896 329 G HN 1.355 nan 8.290 nan 0.000 0.570 330 I N -0.904 119.581 120.570 -0.142 0.000 2.394 330 I HA 0.079 4.255 4.170 0.009 0.000 0.251 330 I C 2.331 178.441 176.117 -0.011 0.000 1.136 330 I CA 2.062 63.259 61.300 -0.172 0.000 1.425 330 I CB -0.190 37.562 38.000 -0.413 0.000 1.079 330 I HN 0.420 nan 8.210 nan 0.000 0.425 331 F N 1.105 121.118 119.950 0.105 0.000 2.473 331 F HA 0.162 4.694 4.527 0.009 0.000 0.294 331 F C 1.067 177.145 175.800 0.464 0.000 1.103 331 F CA -0.141 57.935 58.000 0.127 0.000 1.442 331 F CB -0.673 38.310 39.000 -0.028 0.000 1.097 331 F HN -0.141 nan 8.300 nan 0.000 0.547 332 K N 0.960 121.620 120.400 0.432 0.000 3.490 332 K HA -0.246 4.079 4.320 0.009 0.000 0.273 332 K C 1.035 177.736 176.600 0.169 0.000 0.916 332 K CA 0.360 56.821 56.287 0.290 0.000 0.718 332 K CB -2.093 30.590 32.500 0.305 0.000 1.477 332 K HN 0.393 nan 8.250 nan 0.000 0.452 333 I N 0.220 120.822 120.570 0.053 0.000 2.194 333 I HA -0.331 3.845 4.170 0.009 0.000 0.246 333 I C 2.455 178.169 176.117 -0.671 0.000 1.093 333 I CA 1.903 62.931 61.300 -0.454 0.000 1.355 333 I CB -0.261 37.709 38.000 -0.050 0.000 1.046 333 I HN 0.542 nan 8.210 nan 0.000 0.413 334 A N -0.363 122.181 122.820 -0.460 0.000 2.070 334 A HA -0.158 4.168 4.320 0.009 0.000 0.220 334 A C 2.381 179.776 177.584 -0.314 0.000 1.159 334 A CA 1.837 53.508 52.037 -0.609 0.000 0.656 334 A CB -0.525 17.872 19.000 -1.006 0.000 0.800 334 A HN 0.399 nan 8.150 nan 0.000 0.453 335 S N -1.380 114.191 115.700 -0.216 0.000 2.489 335 S HA -0.036 4.439 4.470 0.009 0.000 0.228 335 S C 1.247 175.932 174.600 0.140 0.000 0.995 335 S CA 0.920 59.123 58.200 0.005 0.000 0.934 335 S CB -0.310 62.978 63.200 0.147 0.000 0.771 335 S HN 1.018 nan 8.310 nan 0.000 0.522 336 W N -0.703 120.655 121.300 0.097 0.000 2.576 336 W HA 0.554 5.219 4.660 0.010 0.000 0.236 336 W C -0.069 176.528 176.519 0.130 0.000 0.989 336 W CA -0.229 57.181 57.345 0.108 0.000 1.254 336 W CB -0.127 29.407 29.460 0.122 0.000 0.857 336 W HN 0.078 nan 8.180 nan 0.000 0.662 337 A N 3.037 125.732 122.820 -0.210 0.000 2.302 337 A HA 0.234 4.560 4.320 0.009 0.000 0.295 337 A C 1.031 178.661 177.584 0.076 0.000 1.235 337 A CA 0.059 52.059 52.037 -0.062 0.000 0.876 337 A CB 0.290 19.070 19.000 -0.367 0.000 1.133 337 A HN 0.153 nan 8.150 nan 0.000 0.533 338 D N 1.750 122.238 120.400 0.146 0.000 2.144 338 D HA -0.059 4.587 4.640 0.009 0.000 0.199 338 D C 0.306 176.645 176.300 0.064 0.000 0.984 338 D CA 1.499 55.568 54.000 0.114 0.000 0.834 338 D CB 0.126 40.992 40.800 0.110 0.000 0.955 338 D HN 0.512 nan 8.370 nan 0.000 0.465 339 L N 0.325 121.591 121.223 0.072 0.000 2.401 339 L HA 0.402 4.747 4.340 0.009 0.000 0.266 339 L C -0.255 176.696 176.870 0.135 0.000 0.991 339 L CA -0.913 53.909 54.840 -0.029 0.000 0.818 339 L CB 2.732 44.661 42.059 -0.217 0.000 1.321 339 L HN -0.217 nan 8.230 nan 0.000 0.413 340 V N -1.083 118.848 119.914 0.027 0.000 3.158 340 V HA 0.757 4.883 4.120 0.009 0.000 0.311 340 V C -1.250 174.879 176.094 0.059 0.000 1.181 340 V CA -0.698 61.704 62.300 0.169 0.000 1.054 340 V CB 2.115 34.039 31.823 0.168 0.000 1.085 340 V HN 0.896 nan 8.190 nan 0.000 0.446 341 N N 0.419 119.229 118.700 0.184 0.000 2.380 341 N HA 0.883 5.629 4.740 0.009 0.000 0.290 341 N C -0.854 174.702 175.510 0.077 0.000 1.236 341 N CA -0.238 52.848 53.050 0.060 0.000 0.780 341 N CB 2.150 40.710 38.487 0.121 0.000 1.438 341 N HN 1.518 nan 8.380 nan 0.000 0.491 342 A N -0.007 122.818 122.820 0.008 0.000 2.486 342 A HA 0.470 4.796 4.320 0.009 0.000 0.300 342 A C -1.241 176.339 177.584 -0.006 0.000 1.048 342 A CA -0.712 51.358 52.037 0.055 0.000 0.696 342 A CB 0.869 19.920 19.000 0.085 0.000 1.278 342 A HN 0.730 nan 8.150 nan 0.000 0.405 343 H N 1.497 120.638 119.070 0.118 0.000 2.652 343 H HA 0.222 4.784 4.556 0.009 0.000 0.349 343 H C 1.460 176.845 175.328 0.095 0.000 1.099 343 H CA 0.983 57.111 56.048 0.132 0.000 1.417 343 H CB 1.744 31.591 29.762 0.141 0.000 1.457 343 H HN 0.646 nan 8.280 nan 0.000 0.568 344 V N 1.258 121.308 119.914 0.227 0.000 3.608 344 V HA -0.034 4.091 4.120 0.009 0.000 0.269 344 V C 2.035 178.117 176.094 -0.020 0.000 1.245 344 V CA 0.486 62.801 62.300 0.026 0.000 1.138 344 V CB -0.470 31.288 31.823 -0.108 0.000 0.841 344 V HN 0.466 nan 8.190 nan 0.000 0.451 345 V N 2.201 122.181 119.914 0.110 0.000 2.453 345 V HA -0.093 4.033 4.120 0.009 0.000 0.252 345 V C 0.401 176.528 176.094 0.055 0.000 1.068 345 V CA 2.820 65.188 62.300 0.112 0.000 1.070 345 V CB -1.030 30.911 31.823 0.196 0.000 0.664 345 V HN 0.627 nan 8.190 nan 0.000 0.461 346 P HA 0.276 nan 4.420 nan 0.000 0.245 346 P C 0.605 177.914 177.300 0.014 0.000 1.212 346 P CA 1.151 64.274 63.100 0.038 0.000 0.774 346 P CB -0.385 31.344 31.700 0.049 0.000 0.999 347 G N 0.093 108.890 108.800 -0.004 0.000 2.757 347 G HA2 -0.194 3.771 3.960 0.009 0.000 0.638 347 G HA3 -0.194 3.771 3.960 0.009 0.000 0.638 347 G C 0.924 175.809 174.900 -0.025 0.000 1.344 347 G CA -0.075 45.015 45.100 -0.016 0.000 0.855 347 G HN 0.188 nan 8.290 nan 0.000 0.537 348 S N -0.664 115.022 115.700 -0.023 0.000 2.507 348 S HA 0.123 4.599 4.470 0.009 0.000 0.235 348 S C 2.518 177.068 174.600 -0.082 0.000 0.988 348 S CA 1.591 59.750 58.200 -0.068 0.000 0.944 348 S CB -0.287 62.932 63.200 0.031 0.000 0.762 348 S HN 2.209 nan 8.310 nan 0.000 0.526 349 G N 1.356 110.139 108.800 -0.029 0.000 2.462 349 G HA2 -0.174 3.792 3.960 0.009 0.000 0.220 349 G HA3 -0.174 3.792 3.960 0.009 0.000 0.220 349 G C 1.378 176.251 174.900 -0.045 0.000 1.121 349 G CA 0.786 45.871 45.100 -0.025 0.000 0.758 349 G HN 0.493 nan 8.290 nan 0.000 0.559 350 V N 0.325 120.213 119.914 -0.044 0.000 2.407 350 V HA -0.161 3.964 4.120 0.009 0.000 0.248 350 V C 2.920 178.963 176.094 -0.085 0.000 1.055 350 V CA 2.036 64.314 62.300 -0.038 0.000 1.049 350 V CB -0.131 31.699 31.823 0.011 0.000 0.662 350 V HN 0.227 nan 8.190 nan 0.000 0.455 351 V N -0.231 119.606 119.914 -0.127 0.000 2.379 351 V HA -0.186 3.940 4.120 0.009 0.000 0.245 351 V C 2.448 178.469 176.094 -0.122 0.000 1.044 351 V CA 2.178 64.393 62.300 -0.142 0.000 1.036 351 V CB -0.722 30.888 31.823 -0.356 0.000 0.664 351 V HN 0.515 nan 8.190 nan 0.000 0.453 352 K N 0.538 120.869 120.400 -0.115 0.000 2.097 352 K HA -0.108 4.218 4.320 0.009 0.000 0.206 352 K C 2.242 178.788 176.600 -0.089 0.000 1.049 352 K CA 1.474 57.729 56.287 -0.055 0.000 0.933 352 K CB -0.609 31.891 32.500 -0.000 0.000 0.717 352 K HN 0.550 nan 8.250 nan 0.000 0.442 353 G N 1.427 110.172 108.800 -0.092 0.000 2.402 353 G HA2 -0.212 3.753 3.960 0.009 0.000 0.216 353 G HA3 -0.212 3.753 3.960 0.009 0.000 0.216 353 G C 1.480 176.297 174.900 -0.137 0.000 1.162 353 G CA 0.482 45.524 45.100 -0.096 0.000 0.777 353 G HN 0.089 nan 8.290 nan 0.000 0.539 354 L N -0.179 120.925 121.223 -0.198 0.000 2.083 354 L HA -0.097 4.248 4.340 0.009 0.000 0.209 354 L C 3.059 179.719 176.870 -0.351 0.000 1.083 354 L CA 0.997 55.686 54.840 -0.253 0.000 0.752 354 L CB -0.382 41.503 42.059 -0.289 0.000 0.899 354 L HN 0.276 nan 8.230 nan 0.000 0.433 355 Q N -0.282 119.241 119.800 -0.462 0.000 2.291 355 Q HA -0.176 4.170 4.340 0.009 0.000 0.205 355 Q C 1.672 177.492 176.000 -0.301 0.000 0.970 355 Q CA 0.934 56.392 55.803 -0.575 0.000 0.876 355 Q CB 0.095 28.623 28.738 -0.351 0.000 0.935 355 Q HN 0.527 nan 8.270 nan 0.000 0.455 356 E N 0.005 120.092 120.200 -0.189 0.000 2.481 356 E HA 0.009 4.365 4.350 0.009 0.000 0.195 356 E C -0.318 176.221 176.600 -0.102 0.000 1.047 356 E CA -0.134 56.197 56.400 -0.116 0.000 0.867 356 E CB 0.598 30.250 29.700 -0.080 0.000 0.858 356 E HN 0.031 nan 8.360 nan 0.000 0.513 357 V N 1.807 121.655 119.914 -0.111 0.000 2.446 357 V HA 0.094 4.219 4.120 0.009 0.000 0.276 357 V C 0.756 176.775 176.094 -0.126 0.000 1.030 357 V CA -0.091 62.142 62.300 -0.113 0.000 1.033 357 V CB 0.821 32.562 31.823 -0.138 0.000 0.993 357 V HN 0.105 nan 8.190 nan 0.000 0.477 358 G N 6.366 115.103 108.800 -0.105 0.000 2.358 358 G HA2 0.536 4.501 3.960 0.009 0.000 0.273 358 G HA3 0.536 4.501 3.960 0.009 0.000 0.273 358 G C -0.760 174.081 174.900 -0.098 0.000 1.215 358 G CA -0.252 44.794 45.100 -0.090 0.000 0.910 358 G HN 0.612 nan 8.290 nan 0.000 0.467 359 L N 4.364 125.533 121.223 -0.090 0.000 2.562 359 L HA 0.301 4.646 4.340 0.009 0.000 0.266 359 L C -1.928 174.896 176.870 -0.078 0.000 0.949 359 L CA -1.500 53.289 54.840 -0.085 0.000 0.879 359 L CB 3.530 45.528 42.059 -0.102 0.000 1.278 359 L HN 0.439 nan 8.230 nan 0.000 0.404 360 P HA 0.206 nan 4.420 nan 0.000 0.253 360 P C -0.560 176.654 177.300 -0.143 0.000 1.508 360 P CA 0.144 63.183 63.100 -0.101 0.000 0.883 360 P CB 0.136 31.791 31.700 -0.074 0.000 1.519 361 L N -0.184 120.960 121.223 -0.131 0.000 2.333 361 L HA 0.435 4.781 4.340 0.009 0.000 0.269 361 L C 0.640 177.428 176.870 -0.137 0.000 1.010 361 L CA -1.247 53.514 54.840 -0.132 0.000 0.818 361 L CB 1.202 43.244 42.059 -0.029 0.000 1.306 361 L HN -0.025 nan 8.230 nan 0.000 0.430 362 H N 3.395 122.506 119.070 0.068 0.000 2.878 362 H HA 0.336 4.897 4.556 0.009 0.000 0.290 362 H C -0.569 174.849 175.328 0.151 0.000 1.065 362 H CA -0.034 56.082 56.048 0.113 0.000 1.477 362 H CB 0.471 30.284 29.762 0.084 0.000 1.484 362 H HN 0.220 nan 8.280 nan 0.000 0.504 363 R N 1.858 122.557 120.500 0.332 0.000 2.673 363 R HA 0.553 4.899 4.340 0.009 0.000 0.281 363 R C 0.121 176.540 176.300 0.199 0.000 0.991 363 R CA -0.886 55.382 56.100 0.280 0.000 0.896 363 R CB 2.683 33.203 30.300 0.366 0.000 1.201 363 R HN 0.792 nan 8.270 nan 0.000 0.457 364 G N -0.273 108.460 108.800 -0.112 0.000 2.658 364 G HA2 0.564 4.530 3.960 0.009 0.000 0.292 364 G HA3 0.564 4.530 3.960 0.009 0.000 0.292 364 G C -1.401 173.046 174.900 -0.755 0.000 1.320 364 G CA -0.386 44.353 45.100 -0.602 0.000 0.933 364 G HN 0.578 nan 8.290 nan 0.000 0.476 365 C N 0.473 119.143 119.300 -1.050 0.000 2.626 365 C HA 0.826 5.292 4.460 0.009 0.000 0.310 365 C C -0.629 174.008 174.990 -0.588 0.000 1.191 365 C CA -0.700 57.829 59.018 -0.815 0.000 1.517 365 C CB 0.179 27.287 27.740 -1.054 0.000 2.102 365 C HN 0.628 nan 8.230 nan 0.000 0.479 366 L N 5.576 126.532 121.223 -0.445 0.000 2.322 366 L HA 0.583 4.929 4.340 0.009 0.000 0.281 366 L C -0.490 176.241 176.870 -0.233 0.000 1.014 366 L CA -0.459 54.150 54.840 -0.385 0.000 0.815 366 L CB 1.341 43.142 42.059 -0.429 0.000 1.247 366 L HN 0.501 nan 8.230 nan 0.000 0.421 367 L N 4.072 125.177 121.223 -0.196 0.000 2.307 367 L HA 0.475 4.821 4.340 0.009 0.000 0.282 367 L C -0.187 176.759 176.870 0.126 0.000 1.051 367 L CA -0.617 54.210 54.840 -0.021 0.000 0.804 367 L CB 1.896 43.970 42.059 0.024 0.000 1.197 367 L HN 0.500 nan 8.230 nan 0.000 0.431 368 I N 2.746 123.381 120.570 0.108 0.000 2.294 368 I HA 0.111 4.287 4.170 0.009 0.000 0.295 368 I C 0.989 177.271 176.117 0.274 0.000 1.098 368 I CA 0.174 61.565 61.300 0.151 0.000 1.277 368 I CB 1.208 39.210 38.000 0.003 0.000 1.434 368 I HN 0.781 nan 8.210 nan 0.000 0.498 369 A N 5.528 128.502 122.820 0.257 0.000 2.063 369 A HA 0.235 4.560 4.320 0.009 0.000 0.211 369 A C 0.669 178.362 177.584 0.181 0.000 1.177 369 A CA 0.612 52.774 52.037 0.208 0.000 0.759 369 A CB 0.247 19.274 19.000 0.045 0.000 0.857 369 A HN 0.672 nan 8.150 nan 0.000 0.468 370 E N -1.247 119.038 120.200 0.142 0.000 2.390 370 E HA 0.620 4.975 4.350 0.009 0.000 0.277 370 E C -1.382 175.270 176.600 0.087 0.000 0.939 370 E CA -0.533 55.920 56.400 0.088 0.000 0.769 370 E CB 1.925 31.654 29.700 0.048 0.000 1.251 370 E HN 0.262 nan 8.360 nan 0.000 0.450 371 M N 0.715 120.345 119.600 0.050 0.000 2.662 371 M HA 0.263 4.748 4.480 0.009 0.000 0.310 371 M C 0.695 177.003 176.300 0.013 0.000 1.204 371 M CA -0.694 54.633 55.300 0.045 0.000 0.891 371 M CB 2.004 34.631 32.600 0.045 0.000 1.732 371 M HN 0.631 nan 8.290 nan 0.000 0.467 372 S N -1.057 114.645 115.700 0.005 0.000 2.558 372 S HA 0.071 4.546 4.470 0.009 0.000 0.217 372 S C 0.575 175.139 174.600 -0.061 0.000 0.975 372 S CA -0.185 58.000 58.200 -0.025 0.000 0.912 372 S CB -0.391 62.790 63.200 -0.032 0.000 0.776 372 S HN 0.709 nan 8.310 nan 0.000 0.526 373 S N 1.367 117.035 115.700 -0.052 0.000 2.616 373 S HA 0.481 4.957 4.470 0.009 0.000 0.277 373 S C -0.119 174.446 174.600 -0.058 0.000 1.234 373 S CA -0.662 57.498 58.200 -0.067 0.000 1.028 373 S CB 0.707 63.874 63.200 -0.055 0.000 0.988 373 S HN 0.192 nan 8.310 nan 0.000 0.522 374 T N 2.085 116.602 114.554 -0.061 0.000 2.867 374 T HA 0.464 4.820 4.350 0.009 0.000 0.297 374 T C 1.426 176.097 174.700 -0.047 0.000 0.989 374 T CA 0.863 62.934 62.100 -0.050 0.000 1.159 374 T CB -0.067 68.773 68.868 -0.046 0.000 0.928 374 T HN 1.547 nan 8.240 nan 0.000 0.538 375 G N 2.869 111.642 108.800 -0.046 0.000 2.157 375 G HA2 -0.281 3.685 3.960 0.009 0.000 0.248 375 G HA3 -0.281 3.685 3.960 0.009 0.000 0.248 375 G C 0.429 175.290 174.900 -0.064 0.000 0.979 375 G CA 0.152 45.223 45.100 -0.049 0.000 0.650 375 G HN 1.012 nan 8.290 nan 0.000 0.529 376 S N -0.408 115.252 115.700 -0.067 0.000 2.573 376 S HA 0.264 4.740 4.470 0.009 0.000 0.297 376 S C 1.653 176.181 174.600 -0.121 0.000 1.280 376 S CA 0.375 58.521 58.200 -0.091 0.000 1.061 376 S CB 0.224 63.381 63.200 -0.071 0.000 0.812 376 S HN 0.555 nan 8.310 nan 0.000 0.500 377 L N 3.825 124.934 121.223 -0.190 0.000 2.607 377 L HA 0.262 4.608 4.340 0.009 0.000 0.228 377 L C 1.465 178.092 176.870 -0.405 0.000 1.123 377 L CA 0.031 54.724 54.840 -0.244 0.000 0.890 377 L CB -0.374 41.536 42.059 -0.248 0.000 1.103 377 L HN 0.761 nan 8.230 nan 0.000 0.468 378 A N 1.284 123.866 122.820 -0.397 0.000 3.091 378 A HA 0.408 4.734 4.320 0.009 0.000 0.264 378 A C 0.539 178.090 177.584 -0.054 0.000 1.673 378 A CA -0.016 51.795 52.037 -0.376 0.000 1.362 378 A CB -0.892 18.003 19.000 -0.175 0.000 1.137 378 A HN 0.332 nan 8.150 nan 0.000 0.617 379 T N -3.431 111.110 114.554 -0.022 0.000 2.865 379 T HA 0.748 5.104 4.350 0.009 0.000 0.294 379 T C 0.882 175.625 174.700 0.071 0.000 1.119 379 T CA 0.201 62.316 62.100 0.025 0.000 1.007 379 T CB 1.179 70.040 68.868 -0.012 0.000 1.225 379 T HN 1.931 nan 8.240 nan 0.000 0.515 380 G N 1.604 110.429 108.800 0.041 0.000 2.660 380 G HA2 -0.360 3.606 3.960 0.009 0.000 0.321 380 G HA3 -0.360 3.606 3.960 0.009 0.000 0.321 380 G C 0.599 175.533 174.900 0.056 0.000 1.246 380 G CA 1.000 46.123 45.100 0.037 0.000 1.000 380 G HN 0.838 nan 8.290 nan 0.000 0.550 381 D N -0.625 119.813 120.400 0.063 0.000 2.218 381 D HA -0.019 4.627 4.640 0.009 0.000 0.204 381 D C 1.854 178.200 176.300 0.076 0.000 0.976 381 D CA 1.595 55.627 54.000 0.054 0.000 0.853 381 D CB -0.195 40.632 40.800 0.045 0.000 0.939 381 D HN 0.477 nan 8.370 nan 0.000 0.481 382 Y N 1.420 121.720 120.300 -0.000 0.000 2.163 382 Y HA -0.228 4.319 4.550 -0.004 0.000 0.288 382 Y C 2.353 178.259 175.900 0.011 0.000 1.136 382 Y CA 1.802 59.909 58.100 0.010 0.000 1.147 382 Y CB -0.247 38.220 38.460 0.012 0.000 0.987 382 Y HN -0.117 nan 8.280 nan 0.000 0.509 383 T N 0.675 115.371 114.554 0.236 0.000 2.720 383 T HA -0.187 4.169 4.350 0.009 0.000 0.268 383 T C 1.841 176.537 174.700 -0.008 0.000 1.037 383 T CA 1.766 63.932 62.100 0.111 0.000 1.144 383 T CB -0.256 68.648 68.868 0.059 0.000 0.864 383 T HN 0.330 nan 8.240 nan 0.000 0.444 384 R N 0.888 121.382 120.500 -0.010 0.000 2.096 384 R HA 0.024 4.370 4.340 0.009 0.000 0.235 384 R C 2.823 179.098 176.300 -0.042 0.000 1.127 384 R CA 1.226 57.304 56.100 -0.037 0.000 0.968 384 R CB -0.463 29.824 30.300 -0.022 0.000 0.861 384 R HN 0.375 nan 8.270 nan 0.000 0.440 385 A N 1.213 123.998 122.820 -0.058 0.000 1.933 385 A HA -0.115 4.211 4.320 0.009 0.000 0.218 385 A C 2.357 179.900 177.584 -0.068 0.000 1.175 385 A CA 1.666 53.653 52.037 -0.084 0.000 0.628 385 A CB -0.558 18.346 19.000 -0.160 0.000 0.814 385 A HN 0.398 nan 8.150 nan 0.000 0.444 386 A N -0.631 122.147 122.820 -0.071 0.000 1.930 386 A HA 0.024 4.350 4.320 0.009 0.000 0.217 386 A C 2.212 179.890 177.584 0.157 0.000 1.175 386 A CA 1.732 53.789 52.037 0.033 0.000 0.627 386 A CB -0.820 18.233 19.000 0.088 0.000 0.815 386 A HN 0.374 nan 8.150 nan 0.000 0.443 387 V N 0.034 119.980 119.914 0.054 0.000 2.358 387 V HA -0.234 3.892 4.120 0.009 0.000 0.246 387 V C 2.631 178.762 176.094 0.061 0.000 1.047 387 V CA 2.094 64.424 62.300 0.050 0.000 1.035 387 V CB -0.789 30.942 31.823 -0.154 0.000 0.658 387 V HN 0.512 nan 8.190 nan 0.000 0.452 388 R N -0.659 119.856 120.500 0.025 0.000 2.075 388 R HA -0.121 4.225 4.340 0.009 0.000 0.232 388 R C 2.332 178.677 176.300 0.075 0.000 1.126 388 R CA 1.768 57.884 56.100 0.027 0.000 0.963 388 R CB -0.384 29.923 30.300 0.013 0.000 0.858 388 R HN 0.450 nan 8.270 nan 0.000 0.435 389 M N 0.407 120.064 119.600 0.095 0.000 2.117 389 M HA -0.137 4.348 4.480 0.009 0.000 0.262 389 M C 2.232 178.675 176.300 0.238 0.000 1.065 389 M CA 1.765 57.164 55.300 0.165 0.000 1.114 389 M CB -0.087 32.551 32.600 0.065 0.000 1.361 389 M HN 0.222 nan 8.290 nan 0.000 0.408 390 A N 0.262 123.169 122.820 0.146 0.000 1.877 390 A HA -0.214 4.112 4.320 0.009 0.000 0.216 390 A C 1.824 179.503 177.584 0.158 0.000 1.186 390 A CA 2.024 54.118 52.037 0.095 0.000 0.620 390 A CB -0.865 18.081 19.000 -0.090 0.000 0.822 390 A HN 0.655 nan 8.150 nan 0.000 0.443 391 E N -0.393 119.837 120.200 0.050 0.000 2.153 391 E HA -0.191 4.165 4.350 0.009 0.000 0.194 391 E C 1.729 178.398 176.600 0.114 0.000 0.988 391 E CA 1.330 57.764 56.400 0.058 0.000 0.811 391 E CB -0.127 29.564 29.700 -0.014 0.000 0.746 391 E HN 0.732 nan 8.360 nan 0.000 0.466 392 E N -0.570 119.682 120.200 0.086 0.000 2.478 392 E HA -0.041 4.315 4.350 0.009 0.000 0.194 392 E C 0.140 176.561 176.600 -0.297 0.000 1.045 392 E CA 0.379 56.738 56.400 -0.068 0.000 0.868 392 E CB 0.270 29.920 29.700 -0.083 0.000 0.885 392 E HN 0.335 nan 8.360 nan 0.000 0.505 393 H N -1.469 117.663 119.070 0.103 0.000 2.651 393 H HA 0.086 4.647 4.556 0.008 0.000 0.241 393 H C 1.171 176.587 175.328 0.146 0.000 1.225 393 H CA -0.005 56.113 56.048 0.117 0.000 0.942 393 H CB 0.573 30.403 29.762 0.112 0.000 1.996 393 H HN 0.022 nan 8.280 nan 0.000 0.600 394 S N 0.349 116.181 115.700 0.221 0.000 2.500 394 S HA -0.189 4.286 4.470 0.009 0.000 0.239 394 S C 1.810 176.505 174.600 0.158 0.000 0.989 394 S CA 1.016 59.334 58.200 0.195 0.000 0.951 394 S CB 0.109 63.445 63.200 0.227 0.000 0.759 394 S HN 0.635 nan 8.310 nan 0.000 0.523 395 E N -0.024 120.292 120.200 0.193 0.000 2.338 395 E HA -0.097 4.258 4.350 0.009 0.000 0.197 395 E C 1.237 178.086 176.600 0.416 0.000 1.007 395 E CA 0.724 57.263 56.400 0.232 0.000 0.849 395 E CB -0.343 29.447 29.700 0.151 0.000 0.774 395 E HN 0.676 nan 8.360 nan 0.000 0.506 396 F N 0.662 120.694 119.950 0.137 0.000 2.570 396 F HA 0.222 4.754 4.527 0.009 0.000 0.290 396 F C 0.289 175.991 175.800 -0.163 0.000 0.910 396 F CA -0.280 57.738 58.000 0.031 0.000 1.119 396 F CB 0.755 39.779 39.000 0.041 0.000 0.922 396 F HN -0.281 nan 8.300 nan 0.000 0.703 397 V N 3.520 123.334 119.914 -0.165 0.000 2.455 397 V HA 0.181 4.307 4.120 0.009 0.000 0.273 397 V C 1.083 176.978 176.094 -0.331 0.000 1.045 397 V CA 0.400 62.510 62.300 -0.318 0.000 0.976 397 V CB 0.852 32.608 31.823 -0.113 0.000 0.993 397 V HN 0.233 nan 8.190 nan 0.000 0.475 398 V N 2.047 121.664 119.914 -0.495 0.000 3.528 398 V HA 0.825 4.951 4.120 0.009 0.000 0.294 398 V C 0.646 176.483 176.094 -0.428 0.000 1.404 398 V CA 0.878 62.864 62.300 -0.523 0.000 1.065 398 V CB -0.070 31.416 31.823 -0.562 0.000 0.904 398 V HN 1.055 nan 8.190 nan 0.000 0.435 399 G N -0.039 108.486 108.800 -0.457 0.000 2.367 399 G HA2 0.444 4.409 3.960 0.009 0.000 0.272 399 G HA3 0.444 4.409 3.960 0.009 0.000 0.272 399 G C -1.823 172.546 174.900 -0.885 0.000 1.271 399 G CA -0.505 44.239 45.100 -0.592 0.000 0.893 399 G HN 0.176 nan 8.290 nan 0.000 0.485 400 F N -0.297 119.561 119.950 -0.152 0.000 2.599 400 F HA 0.680 5.215 4.527 0.013 0.000 0.311 400 F C -0.080 175.686 175.800 -0.056 0.000 1.076 400 F CA -1.078 56.872 58.000 -0.083 0.000 0.937 400 F CB 2.032 41.023 39.000 -0.016 0.000 1.282 400 F HN 0.186 nan 8.300 nan 0.000 0.460 401 I N 2.498 123.173 120.570 0.175 0.000 2.325 401 I HA 0.468 4.643 4.170 0.009 0.000 0.291 401 I C 0.070 176.305 176.117 0.197 0.000 1.019 401 I CA -0.094 61.298 61.300 0.154 0.000 1.302 401 I CB 0.316 38.387 38.000 0.118 0.000 1.401 401 I HN 0.709 nan 8.210 nan 0.000 0.485 402 S N 3.143 118.952 115.700 0.181 0.000 2.643 402 S HA 0.637 5.113 4.470 0.009 0.000 0.270 402 S C 0.339 175.000 174.600 0.101 0.000 1.166 402 S CA -0.244 58.038 58.200 0.137 0.000 0.815 402 S CB 1.466 64.752 63.200 0.144 0.000 1.139 402 S HN 0.621 nan 8.310 nan 0.000 0.472 403 G N -0.221 108.614 108.800 0.058 0.000 2.887 403 G HA2 0.513 4.478 3.960 0.009 0.000 0.211 403 G HA3 0.513 4.478 3.960 0.009 0.000 0.211 403 G C 0.079 174.993 174.900 0.023 0.000 1.152 403 G CA 0.249 45.374 45.100 0.042 0.000 0.769 403 G HN 0.875 nan 8.290 nan 0.000 0.541 404 S N -1.654 114.044 115.700 -0.005 0.000 2.672 404 S HA 0.444 4.920 4.470 0.009 0.000 0.271 404 S C -0.826 173.652 174.600 -0.203 0.000 1.171 404 S CA -0.922 57.236 58.200 -0.070 0.000 0.817 404 S CB 1.773 64.930 63.200 -0.072 0.000 1.150 404 S HN 0.271 nan 8.310 nan 0.000 0.478 405 R N 1.307 121.606 120.500 -0.335 0.000 2.449 405 R HA 0.278 4.624 4.340 0.009 0.000 0.296 405 R C 0.656 176.718 176.300 -0.396 0.000 1.047 405 R CA 0.171 55.852 56.100 -0.698 0.000 1.018 405 R CB 0.075 30.121 30.300 -0.423 0.000 0.962 405 R HN 0.596 nan 8.270 nan 0.000 0.428 406 V N 0.053 119.771 119.914 -0.328 0.000 3.612 406 V HA 0.245 4.371 4.120 0.009 0.000 0.268 406 V C 0.355 176.340 176.094 -0.181 0.000 1.365 406 V CA 0.150 62.313 62.300 -0.228 0.000 1.044 406 V CB 0.912 32.520 31.823 -0.359 0.000 0.820 406 V HN 0.500 nan 8.190 nan 0.000 0.444 407 S N 0.166 115.887 115.700 0.034 0.000 2.513 407 S HA 0.635 5.111 4.470 0.009 0.000 0.299 407 S C 0.366 175.046 174.600 0.133 0.000 1.087 407 S CA -0.643 57.587 58.200 0.050 0.000 1.012 407 S CB 1.729 64.981 63.200 0.087 0.000 1.044 407 S HN 0.190 nan 8.310 nan 0.000 0.485 408 M N 2.716 122.357 119.600 0.067 0.000 2.561 408 M HA 0.214 4.700 4.480 0.009 0.000 0.238 408 M C -0.007 176.369 176.300 0.127 0.000 1.131 408 M CA 0.564 55.910 55.300 0.078 0.000 1.046 408 M CB -0.991 31.629 32.600 0.034 0.000 1.532 408 M HN 0.503 nan 8.290 nan 0.000 0.497 409 K N 1.916 122.421 120.400 0.174 0.000 2.285 409 K HA 0.171 4.497 4.320 0.009 0.000 0.286 409 K C -1.620 175.185 176.600 0.341 0.000 1.072 409 K CA -1.382 55.058 56.287 0.256 0.000 0.913 409 K CB 1.106 33.800 32.500 0.324 0.000 1.067 409 K HN -0.080 nan 8.250 nan 0.000 0.479 410 P HA -0.065 nan 4.420 nan 0.000 0.237 410 P C -0.030 177.379 177.300 0.182 0.000 1.178 410 P CA 0.792 64.019 63.100 0.211 0.000 0.766 410 P CB 0.430 32.216 31.700 0.143 0.000 0.876 411 E N -0.722 119.578 120.200 0.167 0.000 2.358 411 E HA 0.037 4.393 4.350 0.009 0.000 0.195 411 E C 0.170 176.638 176.600 -0.218 0.000 1.010 411 E CA 0.445 56.818 56.400 -0.044 0.000 0.856 411 E CB -0.514 29.091 29.700 -0.159 0.000 0.795 411 E HN 0.324 nan 8.360 nan 0.000 0.504 412 F N 0.585 120.539 119.950 0.005 0.000 2.408 412 F HA 0.306 4.841 4.527 0.014 0.000 0.344 412 F C 0.280 175.991 175.800 -0.148 0.000 1.112 412 F CA -1.007 56.931 58.000 -0.103 0.000 1.096 412 F CB 0.736 39.699 39.000 -0.061 0.000 1.129 412 F HN -0.227 nan 8.300 nan 0.000 0.486 413 L N 3.791 124.958 121.223 -0.092 0.000 2.371 413 L HA 0.319 4.665 4.340 0.009 0.000 0.272 413 L C -0.688 176.070 176.870 -0.187 0.000 1.124 413 L CA -0.392 54.389 54.840 -0.097 0.000 0.816 413 L CB 0.446 42.417 42.059 -0.146 0.000 1.129 413 L HN 0.569 nan 8.230 nan 0.000 0.448 414 H N 3.102 122.267 119.070 0.159 0.000 2.587 414 H HA 0.546 5.107 4.556 0.008 0.000 0.325 414 H C -1.059 174.326 175.328 0.094 0.000 1.012 414 H CA -0.520 55.630 56.048 0.172 0.000 1.213 414 H CB 1.307 31.171 29.762 0.170 0.000 1.431 414 H HN 0.257 nan 8.280 nan 0.000 0.492 415 L N 3.053 124.372 121.223 0.159 0.000 2.322 415 L HA 0.462 4.808 4.340 0.009 0.000 0.281 415 L C -0.057 176.891 176.870 0.131 0.000 1.014 415 L CA -0.228 54.674 54.840 0.103 0.000 0.815 415 L CB 1.946 44.020 42.059 0.026 0.000 1.247 415 L HN 0.632 nan 8.230 nan 0.000 0.421 416 T N 4.429 119.056 114.554 0.121 0.000 2.864 416 T HA 0.498 4.854 4.350 0.009 0.000 0.299 416 T C -2.611 172.149 174.700 0.101 0.000 1.011 416 T CA -1.055 61.113 62.100 0.113 0.000 0.975 416 T CB 1.723 70.656 68.868 0.109 0.000 0.962 416 T HN 0.288 nan 8.240 nan 0.000 0.448 417 P HA 0.496 nan 4.420 nan 0.000 0.284 417 P C 0.434 177.789 177.300 0.090 0.000 1.292 417 P CA -0.171 62.982 63.100 0.088 0.000 0.800 417 P CB 0.630 32.376 31.700 0.077 0.000 1.188 418 G N -1.610 107.258 108.800 0.114 0.000 2.341 418 G HA2 -0.067 3.898 3.960 0.009 0.000 0.278 418 G HA3 -0.067 3.898 3.960 0.009 0.000 0.278 418 G C -0.578 174.509 174.900 0.311 0.000 1.111 418 G CA -0.239 44.936 45.100 0.126 0.000 0.982 418 G HN 0.469 nan 8.290 nan 0.000 0.502 419 V N 0.470 120.601 119.914 0.362 0.000 2.531 419 V HA 0.764 4.890 4.120 0.009 0.000 0.301 419 V C 0.143 176.296 176.094 0.098 0.000 1.034 419 V CA -0.533 61.909 62.300 0.237 0.000 0.865 419 V CB 1.866 33.768 31.823 0.131 0.000 0.995 419 V HN 0.573 nan 8.190 nan 0.000 0.424 420 Q N 2.316 122.182 119.800 0.111 0.000 2.462 420 Q HA 0.505 4.850 4.340 0.009 0.000 0.285 420 Q C 0.335 176.442 176.000 0.178 0.000 1.035 420 Q CA -0.869 54.971 55.803 0.062 0.000 0.799 420 Q CB 2.971 31.473 28.738 -0.393 0.000 1.452 420 Q HN 0.565 nan 8.270 nan 0.000 0.404 421 L N 0.199 121.514 121.223 0.154 0.000 2.083 421 L HA -0.071 4.274 4.340 0.009 0.000 0.209 421 L C 0.495 177.370 176.870 0.008 0.000 1.083 421 L CA 1.201 56.035 54.840 -0.011 0.000 0.752 421 L CB -0.051 41.902 42.059 -0.178 0.000 0.899 421 L HN 0.475 nan 8.230 nan 0.000 0.433 422 E N 0.444 120.650 120.200 0.009 0.000 2.242 422 E HA 0.396 4.751 4.350 0.009 0.000 0.275 422 E C -0.237 176.395 176.600 0.053 0.000 1.002 422 E CA -0.377 56.034 56.400 0.018 0.000 0.841 422 E CB 1.489 31.191 29.700 0.004 0.000 1.109 422 E HN 0.064 nan 8.360 nan 0.000 0.394 423 A N 1.478 124.335 122.820 0.061 0.000 2.565 423 A HA 0.449 4.775 4.320 0.009 0.000 0.237 423 A C 0.775 178.425 177.584 0.109 0.000 1.053 423 A CA 1.145 53.234 52.037 0.086 0.000 0.755 423 A CB -0.115 18.920 19.000 0.058 0.000 0.980 423 A HN 0.715 nan 8.150 nan 0.000 0.506 424 G N 0.128 109.024 108.800 0.159 0.000 2.373 424 G HA2 0.616 4.582 3.960 0.009 0.000 0.250 424 G HA3 0.616 4.582 3.960 0.009 0.000 0.250 424 G C -0.181 174.855 174.900 0.227 0.000 1.304 424 G CA 0.174 45.379 45.100 0.174 0.000 0.948 424 G HN 2.319 nan 8.290 nan 0.000 0.474 425 G N -0.929 108.013 108.800 0.237 0.000 2.554 425 G HA2 0.714 4.679 3.960 0.009 0.000 0.306 425 G HA3 0.714 4.679 3.960 0.009 0.000 0.306 425 G C -1.524 173.456 174.900 0.134 0.000 1.320 425 G CA 0.923 46.063 45.100 0.067 0.000 0.800 425 G HN 1.403 nan 8.290 nan 0.000 0.481 426 D N -1.925 118.485 120.400 0.017 0.000 2.650 426 D HA 0.339 4.985 4.640 0.009 0.000 0.255 426 D C 0.179 176.486 176.300 0.012 0.000 1.135 426 D CA -0.822 53.210 54.000 0.054 0.000 1.099 426 D CB 0.600 41.439 40.800 0.065 0.000 1.273 426 D HN 0.133 nan 8.370 nan 0.000 0.628 427 N N -1.100 117.609 118.700 0.014 0.000 2.322 427 N HA 0.154 4.899 4.740 0.009 0.000 0.194 427 N C -0.016 175.489 175.510 -0.008 0.000 1.126 427 N CA 0.223 53.275 53.050 0.004 0.000 0.845 427 N CB 0.465 38.958 38.487 0.009 0.000 0.976 427 N HN 0.365 nan 8.380 nan 0.000 0.475 428 L N -0.902 120.311 121.223 -0.017 0.000 3.313 428 L HA 0.323 4.668 4.340 0.009 0.000 0.320 428 L C 0.897 177.742 176.870 -0.041 0.000 1.304 428 L CA -0.285 54.540 54.840 -0.025 0.000 0.920 428 L CB 0.641 42.687 42.059 -0.021 0.000 1.357 428 L HN 0.065 nan 8.230 nan 0.000 0.602 429 G N -0.068 108.703 108.800 -0.050 0.000 2.176 429 G HA2 -0.327 3.638 3.960 0.009 0.000 0.253 429 G HA3 -0.327 3.638 3.960 0.009 0.000 0.253 429 G C 0.241 175.080 174.900 -0.102 0.000 0.979 429 G CA 0.160 45.221 45.100 -0.064 0.000 0.641 429 G HN 0.399 nan 8.290 nan 0.000 0.530 430 Q N 1.032 120.748 119.800 -0.140 0.000 2.352 430 Q HA 0.597 4.943 4.340 0.009 0.000 0.260 430 Q C 0.269 176.058 176.000 -0.352 0.000 0.976 430 Q CA 0.540 56.183 55.803 -0.267 0.000 0.881 430 Q CB 0.344 28.875 28.738 -0.346 0.000 1.235 430 Q HN 0.591 nan 8.270 nan 0.000 0.419 431 Q N 2.547 122.110 119.800 -0.395 0.000 2.375 431 Q HA 0.436 4.781 4.340 0.009 0.000 0.271 431 Q C -1.357 174.402 176.000 -0.401 0.000 1.074 431 Q CA -0.746 54.866 55.803 -0.318 0.000 0.808 431 Q CB 1.745 30.403 28.738 -0.133 0.000 1.327 431 Q HN 0.571 nan 8.270 nan 0.000 0.441 432 Y N 0.811 121.126 120.300 0.025 0.000 2.409 432 Y HA 0.449 5.006 4.550 0.011 0.000 0.339 432 Y C -0.277 175.647 175.900 0.039 0.000 1.033 432 Y CA -0.778 57.343 58.100 0.035 0.000 1.094 432 Y CB 1.746 40.231 38.460 0.043 0.000 1.210 432 Y HN 0.609 nan 8.280 nan 0.000 0.456 433 N N -0.483 118.354 118.700 0.229 0.000 2.321 433 N HA 0.551 5.296 4.740 0.009 0.000 0.290 433 N C -1.187 174.415 175.510 0.154 0.000 1.212 433 N CA -0.978 52.161 53.050 0.148 0.000 0.767 433 N CB 1.630 40.176 38.487 0.100 0.000 1.494 433 N HN 0.571 nan 8.380 nan 0.000 0.479 434 S N 0.062 115.832 115.700 0.116 0.000 2.614 434 S HA 0.347 4.822 4.470 0.009 0.000 0.265 434 S C -1.880 172.793 174.600 0.121 0.000 1.303 434 S CA -0.879 57.390 58.200 0.114 0.000 1.000 434 S CB 1.472 64.715 63.200 0.073 0.000 0.935 434 S HN 0.307 nan 8.310 nan 0.000 0.551 435 P HA -0.126 nan 4.420 nan 0.000 0.216 435 P C 1.665 179.028 177.300 0.105 0.000 1.150 435 P CA 1.189 64.375 63.100 0.144 0.000 0.837 435 P CB 0.000 31.802 31.700 0.169 0.000 0.786 436 Q N -0.204 119.643 119.800 0.078 0.000 2.084 436 Q HA -0.253 4.093 4.340 0.009 0.000 0.202 436 Q C 2.195 178.224 176.000 0.049 0.000 0.978 436 Q CA 1.639 57.475 55.803 0.055 0.000 0.844 436 Q CB -0.254 28.506 28.738 0.036 0.000 0.898 436 Q HN 0.069 nan 8.270 nan 0.000 0.426 437 E N -0.228 120.004 120.200 0.053 0.000 2.047 437 E HA -0.164 4.192 4.350 0.009 0.000 0.191 437 E C 1.862 178.491 176.600 0.048 0.000 0.987 437 E CA 1.866 58.293 56.400 0.045 0.000 0.799 437 E CB -0.195 29.534 29.700 0.049 0.000 0.752 437 E HN 0.345 nan 8.360 nan 0.000 0.449 438 V N -1.184 118.770 119.914 0.067 0.000 2.535 438 V HA -0.028 4.097 4.120 0.009 0.000 0.246 438 V C 2.109 178.245 176.094 0.070 0.000 1.045 438 V CA 1.103 63.444 62.300 0.068 0.000 1.058 438 V CB -0.345 31.531 31.823 0.088 0.000 0.689 438 V HN 0.184 nan 8.190 nan 0.000 0.461 439 I N 1.808 122.431 120.570 0.087 0.000 2.429 439 I HA 0.160 4.335 4.170 0.009 0.000 0.247 439 I C 2.678 178.834 176.117 0.065 0.000 1.099 439 I CA 1.672 63.033 61.300 0.102 0.000 1.422 439 I CB -1.804 36.282 38.000 0.143 0.000 1.112 439 I HN 0.413 nan 8.210 nan 0.000 0.430 440 G N 1.294 110.122 108.800 0.046 0.000 2.425 440 G HA2 -0.136 3.829 3.960 0.009 0.000 0.213 440 G HA3 -0.136 3.829 3.960 0.009 0.000 0.213 440 G C 1.684 176.585 174.900 0.001 0.000 1.201 440 G CA 0.307 45.416 45.100 0.014 0.000 0.799 440 G HN 0.174 nan 8.290 nan 0.000 0.534 441 K N 0.522 120.926 120.400 0.007 0.000 2.098 441 K HA 0.139 4.465 4.320 0.009 0.000 0.203 441 K C 2.351 178.946 176.600 -0.008 0.000 1.051 441 K CA 0.509 56.795 56.287 -0.002 0.000 0.957 441 K CB -0.246 32.256 32.500 0.003 0.000 0.738 441 K HN 0.213 nan 8.250 nan 0.000 0.447 442 R N -0.227 120.272 120.500 -0.002 0.000 2.300 442 R HA 0.106 4.452 4.340 0.009 0.000 0.199 442 R C 0.659 176.935 176.300 -0.041 0.000 0.920 442 R CA 0.576 56.666 56.100 -0.018 0.000 1.046 442 R CB 0.278 30.574 30.300 -0.006 0.000 0.984 442 R HN 0.361 nan 8.270 nan 0.000 0.493 443 G N 1.374 110.161 108.800 -0.021 0.000 2.147 443 G HA2 -0.306 3.660 3.960 0.009 0.000 0.244 443 G HA3 -0.306 3.660 3.960 0.009 0.000 0.244 443 G C 0.161 175.043 174.900 -0.029 0.000 1.005 443 G CA 0.539 45.622 45.100 -0.028 0.000 0.713 443 G HN 0.353 nan 8.290 nan 0.000 0.515 444 S N -1.064 114.644 115.700 0.013 0.000 2.617 444 S HA 0.469 4.945 4.470 0.009 0.000 0.259 444 S C 1.254 175.966 174.600 0.188 0.000 1.301 444 S CA 0.404 58.657 58.200 0.088 0.000 0.984 444 S CB 0.637 63.902 63.200 0.108 0.000 0.954 444 S HN 0.233 nan 8.310 nan 0.000 0.572 445 D N 0.356 120.907 120.400 0.252 0.000 2.490 445 D HA 0.305 4.950 4.640 0.009 0.000 0.244 445 D C 0.007 176.419 176.300 0.186 0.000 0.979 445 D CA 0.807 54.980 54.000 0.288 0.000 0.924 445 D CB 0.244 41.208 40.800 0.273 0.000 1.075 445 D HN 0.397 nan 8.370 nan 0.000 0.488 446 I N 1.800 122.441 120.570 0.118 0.000 2.582 446 I HA 0.270 4.446 4.170 0.009 0.000 0.292 446 I C -0.398 175.775 176.117 0.093 0.000 1.066 446 I CA -1.012 60.326 61.300 0.063 0.000 1.053 446 I CB 2.796 40.791 38.000 -0.009 0.000 1.241 446 I HN -0.152 nan 8.210 nan 0.000 0.421 447 I N 4.191 124.818 120.570 0.095 0.000 2.385 447 I HA 0.553 4.729 4.170 0.009 0.000 0.294 447 I C -0.741 175.405 176.117 0.049 0.000 0.988 447 I CA -0.413 60.940 61.300 0.088 0.000 1.265 447 I CB 1.226 39.294 38.000 0.112 0.000 1.388 447 I HN 0.388 nan 8.210 nan 0.000 0.480 448 I N 6.631 127.229 120.570 0.047 0.000 2.321 448 I HA 0.401 4.577 4.170 0.009 0.000 0.291 448 I C -0.620 175.478 176.117 -0.032 0.000 0.998 448 I CA -0.724 60.588 61.300 0.019 0.000 1.227 448 I CB 1.685 39.722 38.000 0.061 0.000 1.368 448 I HN 0.392 nan 8.210 nan 0.000 0.466 449 V N 5.875 125.722 119.914 -0.111 0.000 2.525 449 V HA 0.505 4.631 4.120 0.009 0.000 0.299 449 V C 0.573 176.557 176.094 -0.184 0.000 1.034 449 V CA -0.355 61.810 62.300 -0.226 0.000 0.863 449 V CB 1.330 32.835 31.823 -0.529 0.000 0.999 449 V HN 0.937 nan 8.190 nan 0.000 0.423 450 G N 3.312 112.037 108.800 -0.125 0.000 2.606 450 G HA2 0.095 4.060 3.960 0.009 0.000 0.213 450 G HA3 0.095 4.060 3.960 0.009 0.000 0.213 450 G C 1.091 175.932 174.900 -0.098 0.000 2.020 450 G CA -0.127 44.923 45.100 -0.082 0.000 0.814 450 G HN 0.554 nan 8.290 nan 0.000 0.685 451 R N 0.332 120.799 120.500 -0.057 0.000 2.139 451 R HA -0.064 4.282 4.340 0.009 0.000 0.243 451 R C 2.620 178.866 176.300 -0.090 0.000 1.145 451 R CA 1.072 57.141 56.100 -0.051 0.000 0.976 451 R CB -0.491 29.807 30.300 -0.005 0.000 0.866 451 R HN 0.403 nan 8.270 nan 0.000 0.449 452 G N 0.389 109.086 108.800 -0.172 0.000 2.462 452 G HA2 -0.202 3.763 3.960 0.009 0.000 0.220 452 G HA3 -0.202 3.763 3.960 0.009 0.000 0.220 452 G C 1.309 176.199 174.900 -0.017 0.000 1.121 452 G CA 0.693 45.712 45.100 -0.134 0.000 0.758 452 G HN 0.224 nan 8.290 nan 0.000 0.559 453 I N 0.339 120.842 120.570 -0.112 0.000 2.900 453 I HA 0.150 4.326 4.170 0.009 0.000 0.251 453 I C 2.473 178.573 176.117 -0.028 0.000 1.102 453 I CA 0.214 61.491 61.300 -0.038 0.000 1.457 453 I CB -0.065 37.883 38.000 -0.088 0.000 1.285 453 I HN 0.184 nan 8.210 nan 0.000 0.459 454 I N -1.761 118.780 120.570 -0.049 0.000 2.830 454 I HA -0.060 4.116 4.170 0.009 0.000 0.263 454 I C 1.533 177.638 176.117 -0.020 0.000 1.230 454 I CA 1.288 62.568 61.300 -0.034 0.000 1.480 454 I CB -0.188 37.789 38.000 -0.038 0.000 1.095 454 I HN -0.001 nan 8.210 nan 0.000 0.455 455 S N 0.986 116.675 115.700 -0.018 0.000 2.540 455 S HA 0.496 4.972 4.470 0.009 0.000 0.218 455 S C 1.002 175.600 174.600 -0.002 0.000 0.977 455 S CA -0.012 58.183 58.200 -0.009 0.000 0.918 455 S CB 0.132 63.327 63.200 -0.008 0.000 0.806 455 S HN 0.573 nan 8.310 nan 0.000 0.496 456 A N 1.180 124.002 122.820 0.003 0.000 2.351 456 A HA 0.740 5.066 4.320 0.009 0.000 0.257 456 A C 1.491 179.078 177.584 0.006 0.000 1.087 456 A CA 0.138 52.183 52.037 0.013 0.000 0.798 456 A CB 0.094 19.113 19.000 0.033 0.000 1.033 456 A HN 0.336 nan 8.150 nan 0.000 0.488 457 A N 0.605 123.429 122.820 0.006 0.000 1.933 457 A HA 0.005 4.330 4.320 0.009 0.000 0.218 457 A C 0.851 178.436 177.584 0.002 0.000 1.175 457 A CA 1.933 53.971 52.037 0.002 0.000 0.628 457 A CB -0.110 18.890 19.000 0.001 0.000 0.814 457 A HN 0.766 nan 8.150 nan 0.000 0.444 458 D N -1.698 118.704 120.400 0.004 0.000 2.421 458 D HA 0.372 5.017 4.640 0.009 0.000 0.254 458 D C 0.827 177.131 176.300 0.008 0.000 1.238 458 D CA -0.444 53.558 54.000 0.003 0.000 0.919 458 D CB 0.662 41.462 40.800 0.001 0.000 1.152 458 D HN 0.188 nan 8.370 nan 0.000 0.552 459 R N 1.782 122.284 120.500 0.003 0.000 2.075 459 R HA -0.081 4.265 4.340 0.009 0.000 0.232 459 R C 1.879 178.182 176.300 0.006 0.000 1.126 459 R CA 0.780 56.883 56.100 0.004 0.000 0.963 459 R CB 0.042 30.336 30.300 -0.010 0.000 0.858 459 R HN 0.324 nan 8.270 nan 0.000 0.435 460 L N 1.367 122.588 121.223 -0.004 0.000 2.056 460 L HA -0.107 4.239 4.340 0.009 0.000 0.207 460 L C 1.716 178.588 176.870 0.003 0.000 1.078 460 L CA 1.882 56.717 54.840 -0.008 0.000 0.749 460 L CB -0.309 41.740 42.059 -0.016 0.000 0.901 460 L HN -0.043 nan 8.230 nan 0.000 0.433 461 E N 0.164 120.366 120.200 0.005 0.000 2.085 461 E HA -0.164 4.191 4.350 0.009 0.000 0.194 461 E C 2.238 178.847 176.600 0.016 0.000 0.994 461 E CA 1.568 57.971 56.400 0.004 0.000 0.801 461 E CB -0.657 29.041 29.700 -0.002 0.000 0.743 461 E HN 0.618 nan 8.360 nan 0.000 0.453 462 A N 0.667 123.512 122.820 0.041 0.000 1.898 462 A HA -0.061 4.264 4.320 0.009 0.000 0.216 462 A C 2.368 180.068 177.584 0.193 0.000 1.181 462 A CA 1.999 54.097 52.037 0.102 0.000 0.620 462 A CB -0.832 18.255 19.000 0.145 0.000 0.819 462 A HN 0.282 nan 8.150 nan 0.000 0.442 463 A N -0.580 122.318 122.820 0.130 0.000 1.933 463 A HA -0.154 4.172 4.320 0.009 0.000 0.218 463 A C 1.967 179.615 177.584 0.106 0.000 1.175 463 A CA 1.704 53.814 52.037 0.121 0.000 0.628 463 A CB -0.395 18.619 19.000 0.023 0.000 0.814 463 A HN 0.460 nan 8.150 nan 0.000 0.444 464 E N -0.630 119.601 120.200 0.052 0.000 2.106 464 E HA -0.124 4.231 4.350 0.009 0.000 0.192 464 E C 2.094 178.709 176.600 0.025 0.000 0.984 464 E CA 0.877 57.293 56.400 0.027 0.000 0.806 464 E CB -0.330 29.372 29.700 0.004 0.000 0.750 464 E HN 0.526 nan 8.360 nan 0.000 0.458 465 M N -0.287 119.309 119.600 -0.006 0.000 2.080 465 M HA -0.176 4.309 4.480 0.009 0.000 0.260 465 M C 2.202 178.438 176.300 -0.107 0.000 1.068 465 M CA 1.434 56.676 55.300 -0.097 0.000 1.109 465 M CB -1.256 31.210 32.600 -0.222 0.000 1.342 465 M HN 0.133 nan 8.290 nan 0.000 0.405 466 Y N -0.023 120.289 120.300 0.020 0.000 2.200 466 Y HA -0.153 4.403 4.550 0.009 0.000 0.290 466 Y C 2.755 178.694 175.900 0.064 0.000 1.137 466 Y CA 1.719 59.839 58.100 0.033 0.000 1.163 466 Y CB -0.649 37.820 38.460 0.014 0.000 0.988 466 Y HN 0.233 nan 8.280 nan 0.000 0.518 467 R N 0.858 121.476 120.500 0.197 0.000 2.083 467 R HA -0.191 4.155 4.340 0.009 0.000 0.237 467 R C 1.990 178.406 176.300 0.194 0.000 1.137 467 R CA 1.902 58.098 56.100 0.159 0.000 0.951 467 R CB -0.152 30.192 30.300 0.073 0.000 0.851 467 R HN 0.265 nan 8.270 nan 0.000 0.434 468 K N -0.215 120.268 120.400 0.137 0.000 2.097 468 K HA -0.059 4.266 4.320 0.009 0.000 0.205 468 K C 2.099 178.812 176.600 0.189 0.000 1.050 468 K CA 1.167 57.550 56.287 0.160 0.000 0.938 468 K CB -0.076 32.475 32.500 0.085 0.000 0.718 468 K HN 0.236 nan 8.250 nan 0.000 0.442 469 A N 1.637 124.534 122.820 0.130 0.000 1.858 469 A HA -0.121 4.205 4.320 0.009 0.000 0.216 469 A C 2.396 180.084 177.584 0.174 0.000 1.190 469 A CA 1.903 54.005 52.037 0.109 0.000 0.617 469 A CB -0.762 18.262 19.000 0.041 0.000 0.827 469 A HN 0.319 nan 8.150 nan 0.000 0.443 470 A N -1.694 121.263 122.820 0.228 0.000 1.930 470 A HA -0.159 4.166 4.320 0.009 0.000 0.217 470 A C 2.119 179.903 177.584 0.333 0.000 1.175 470 A CA 1.281 53.473 52.037 0.259 0.000 0.627 470 A CB -0.817 18.341 19.000 0.264 0.000 0.815 470 A HN 0.844 nan 8.150 nan 0.000 0.443 471 W N 0.792 122.206 121.300 0.189 0.000 2.379 471 W HA -0.166 4.499 4.660 0.010 0.000 0.307 471 W C 1.951 178.625 176.519 0.258 0.000 1.200 471 W CA 2.067 59.569 57.345 0.262 0.000 1.297 471 W CB -0.075 29.505 29.460 0.200 0.000 1.140 471 W HN 0.501 nan 8.180 nan 0.000 0.507 472 E N 0.972 121.313 120.200 0.236 0.000 2.106 472 E HA -0.146 4.210 4.350 0.009 0.000 0.192 472 E C 2.123 178.714 176.600 -0.015 0.000 0.984 472 E CA 2.180 58.624 56.400 0.075 0.000 0.806 472 E CB -0.718 29.045 29.700 0.105 0.000 0.750 472 E HN 0.115 nan 8.360 nan 0.000 0.458 473 A N -0.127 122.721 122.820 0.047 0.000 1.933 473 A HA -0.182 4.144 4.320 0.009 0.000 0.218 473 A C 2.235 179.808 177.584 -0.019 0.000 1.175 473 A CA 1.642 53.694 52.037 0.025 0.000 0.628 473 A CB -1.051 17.995 19.000 0.076 0.000 0.814 473 A HN 0.595 nan 8.150 nan 0.000 0.444 474 Y N 0.410 120.615 120.300 -0.158 0.000 2.163 474 Y HA -0.081 4.474 4.550 0.009 0.000 0.288 474 Y C 1.784 177.452 175.900 -0.386 0.000 1.136 474 Y CA 1.578 59.507 58.100 -0.285 0.000 1.147 474 Y CB -0.464 37.772 38.460 -0.374 0.000 0.987 474 Y HN 0.164 nan 8.280 nan 0.000 0.509 475 L N 0.663 121.388 121.223 -0.830 0.000 2.187 475 L HA -0.225 4.121 4.340 0.009 0.000 0.213 475 L C 2.689 179.262 176.870 -0.494 0.000 1.100 475 L CA 1.707 56.053 54.840 -0.823 0.000 0.765 475 L CB -0.886 40.887 42.059 -0.476 0.000 0.904 475 L HN 0.499 nan 8.230 nan 0.000 0.437 476 S N -0.410 115.094 115.700 -0.327 0.000 2.507 476 S HA -0.099 4.377 4.470 0.009 0.000 0.235 476 S C 1.852 176.334 174.600 -0.197 0.000 0.988 476 S CA 0.376 58.455 58.200 -0.200 0.000 0.944 476 S CB -0.192 62.937 63.200 -0.119 0.000 0.762 476 S HN 0.449 nan 8.310 nan 0.000 0.526 477 R N 0.284 120.625 120.500 -0.265 0.000 2.280 477 R HA 0.344 4.690 4.340 0.009 0.000 0.195 477 R C 1.350 177.517 176.300 -0.221 0.000 0.935 477 R CA 0.236 56.212 56.100 -0.207 0.000 1.033 477 R CB -0.245 29.946 30.300 -0.181 0.000 0.964 477 R HN 0.438 nan 8.270 nan 0.000 0.489 478 L N 0.345 121.387 121.223 -0.301 0.000 2.591 478 L HA 0.149 4.495 4.340 0.009 0.000 0.228 478 L C 1.173 177.940 176.870 -0.171 0.000 1.133 478 L CA 0.203 54.882 54.840 -0.269 0.000 0.880 478 L CB -0.454 41.378 42.059 -0.378 0.000 1.033 478 L HN 0.292 nan 8.230 nan 0.000 0.450 479 G N 0.440 109.151 108.800 -0.149 0.000 2.564 479 G HA2 -0.252 3.714 3.960 0.009 0.000 0.273 479 G HA3 -0.252 3.714 3.960 0.009 0.000 0.273 479 G C 0.052 174.898 174.900 -0.089 0.000 1.242 479 G CA -0.156 44.883 45.100 -0.102 0.000 0.951 479 G HN 0.257 nan 8.290 nan 0.000 0.564 480 V N 0.000 119.875 119.914 -0.065 0.000 2.409 480 V HA 0.000 4.126 4.120 0.009 0.000 0.244 480 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 480 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 480 V HN 0.000 nan 8.190 nan 0.000 0.556