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 3ex2_1_B 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 AYLSRLG 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 0.000 176.287 176.300 -0.022 0.000 1.140 223 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 223 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 224 E N 2.173 122.347 120.200 -0.043 0.000 2.130 224 E HA 0.809 5.165 4.350 0.009 0.000 0.284 224 E C -1.162 175.399 176.600 -0.066 0.000 1.018 224 E CA -0.098 56.268 56.400 -0.057 0.000 0.817 224 E CB 0.811 30.452 29.700 -0.098 0.000 1.078 224 E HN 0.692 nan 8.360 nan 0.000 0.396 225 L N 2.666 123.868 121.223 -0.035 0.000 2.343 225 L HA 0.398 4.744 4.340 0.009 0.000 0.275 225 L C 0.508 177.354 176.870 -0.041 0.000 1.056 225 L CA -0.825 54.001 54.840 -0.024 0.000 0.804 225 L CB 1.520 43.589 42.059 0.018 0.000 1.203 225 L HN 0.564 nan 8.230 nan 0.000 0.440 226 S N 1.013 116.696 115.700 -0.029 0.000 2.584 226 S HA 0.143 4.619 4.470 0.009 0.000 0.270 226 S C 1.081 175.727 174.600 0.078 0.000 1.346 226 S CA -0.250 57.951 58.200 0.002 0.000 1.018 226 S CB 0.288 63.523 63.200 0.059 0.000 0.899 226 S HN 0.466 nan 8.310 nan 0.000 0.542 227 F N 1.375 121.455 119.950 0.217 0.000 2.120 227 F HA -0.016 4.516 4.527 0.009 0.000 0.300 227 F C 2.781 178.646 175.800 0.109 0.000 1.095 227 F CA 1.014 59.078 58.000 0.107 0.000 1.249 227 F CB -0.937 38.086 39.000 0.039 0.000 0.995 227 F HN 0.812 nan 8.300 nan 0.000 0.480 228 G N -0.316 108.666 108.800 0.303 0.000 2.422 228 G HA2 -0.208 3.758 3.960 0.009 0.000 0.218 228 G HA3 -0.208 3.758 3.960 0.009 0.000 0.218 228 G C 1.812 176.796 174.900 0.140 0.000 1.146 228 G CA 0.805 46.025 45.100 0.200 0.000 0.769 228 G HN 0.447 nan 8.290 nan 0.000 0.547 229 A N 0.891 123.785 122.820 0.122 0.000 1.877 229 A HA 0.004 4.330 4.320 0.009 0.000 0.216 229 A C 2.434 180.068 177.584 0.084 0.000 1.186 229 A CA 1.601 53.688 52.037 0.084 0.000 0.620 229 A CB -0.394 18.642 19.000 0.059 0.000 0.822 229 A HN 0.350 nan 8.150 nan 0.000 0.443 230 R N -0.430 120.139 120.500 0.114 0.000 2.120 230 R HA -0.070 4.275 4.340 0.009 0.000 0.234 230 R C 2.294 178.649 176.300 0.092 0.000 1.123 230 R CA 1.052 57.218 56.100 0.109 0.000 0.975 230 R CB -0.470 29.928 30.300 0.163 0.000 0.866 230 R HN 0.507 nan 8.270 nan 0.000 0.446 231 A N 1.241 124.125 122.820 0.107 0.000 2.131 231 A HA -0.172 4.154 4.320 0.009 0.000 0.220 231 A C 1.368 178.985 177.584 0.055 0.000 1.158 231 A CA 1.316 53.401 52.037 0.080 0.000 0.665 231 A CB -0.150 18.904 19.000 0.091 0.000 0.795 231 A HN 0.361 nan 8.150 nan 0.000 0.460 232 E N -0.721 119.510 120.200 0.052 0.000 2.498 232 E HA 0.247 4.603 4.350 0.009 0.000 0.203 232 E C -0.402 176.211 176.600 0.021 0.000 1.013 232 E CA -0.477 55.943 56.400 0.034 0.000 0.927 232 E CB 0.122 29.844 29.700 0.037 0.000 1.012 232 E HN 0.534 nan 8.360 nan 0.000 0.482 233 L N 2.533 123.768 121.223 0.019 0.000 2.499 233 L HA -0.019 4.327 4.340 0.009 0.000 0.281 233 L C -1.072 175.792 176.870 -0.011 0.000 1.234 233 L CA -0.902 53.939 54.840 0.003 0.000 0.839 233 L CB 0.161 42.217 42.059 -0.005 0.000 1.104 233 L HN -0.054 nan 8.230 nan 0.000 0.500 234 P HA -0.090 nan 4.420 nan 0.000 0.217 234 P C 0.842 178.121 177.300 -0.035 0.000 1.151 234 P CA 1.314 64.400 63.100 -0.023 0.000 0.828 234 P CB 0.134 31.822 31.700 -0.021 0.000 0.788 235 R N -0.927 119.543 120.500 -0.049 0.000 2.335 235 R HA 0.200 4.546 4.340 0.009 0.000 0.223 235 R C 0.558 176.820 176.300 -0.063 0.000 0.940 235 R CA -0.507 55.555 56.100 -0.064 0.000 1.086 235 R CB -0.577 29.669 30.300 -0.090 0.000 1.073 235 R HN 0.198 nan 8.270 nan 0.000 0.504 236 I N 1.162 121.706 120.570 -0.044 0.000 2.529 236 I HA -0.058 4.118 4.170 0.009 0.000 0.284 236 I C 0.578 176.694 176.117 -0.002 0.000 1.082 236 I CA -0.244 61.044 61.300 -0.019 0.000 1.406 236 I CB 0.319 38.319 38.000 -0.000 0.000 1.405 236 I HN 0.114 nan 8.210 nan 0.000 0.548 237 H N 9.306 128.337 119.070 -0.065 0.000 2.732 237 H HA 0.186 4.747 4.556 0.010 0.000 0.351 237 H C -1.868 173.418 175.328 -0.070 0.000 1.090 237 H CA -1.585 54.418 56.048 -0.075 0.000 1.431 237 H CB 1.398 31.114 29.762 -0.076 0.000 1.447 237 H HN 0.443 nan 8.280 nan 0.000 0.582 238 P HA -0.200 nan 4.420 nan 0.000 0.216 238 P C 1.660 179.041 177.300 0.135 0.000 1.150 238 P CA 0.874 63.955 63.100 -0.031 0.000 0.843 238 P CB 0.176 31.779 31.700 -0.162 0.000 0.787 239 V N 0.137 120.245 119.914 0.324 0.000 2.343 239 V HA -0.207 3.919 4.120 0.009 0.000 0.247 239 V C 2.371 178.503 176.094 0.064 0.000 1.051 239 V CA 2.358 64.754 62.300 0.160 0.000 1.036 239 V CB -1.322 30.543 31.823 0.070 0.000 0.654 239 V HN 0.085 nan 8.190 nan 0.000 0.451 240 A N -0.976 121.882 122.820 0.064 0.000 1.898 240 A HA -0.197 4.129 4.320 0.009 0.000 0.216 240 A C 2.556 180.157 177.584 0.029 0.000 1.181 240 A CA 2.235 54.278 52.037 0.009 0.000 0.620 240 A CB -1.057 17.949 19.000 0.010 0.000 0.819 240 A HN 0.591 nan 8.150 nan 0.000 0.442 241 S N -0.451 115.280 115.700 0.051 0.000 2.359 241 S HA -0.231 4.244 4.470 0.009 0.000 0.224 241 S C 2.138 176.765 174.600 0.044 0.000 1.035 241 S CA 2.014 60.242 58.200 0.046 0.000 1.018 241 S CB -0.341 62.883 63.200 0.040 0.000 0.876 241 S HN 0.607 nan 8.310 nan 0.000 0.448 242 K N 0.043 120.472 120.400 0.047 0.000 2.063 242 K HA -0.148 4.177 4.320 0.009 0.000 0.208 242 K C 2.167 178.784 176.600 0.028 0.000 1.048 242 K CA 1.657 57.970 56.287 0.042 0.000 0.928 242 K CB -0.375 32.156 32.500 0.052 0.000 0.713 242 K HN 0.391 nan 8.250 nan 0.000 0.442 243 L N 1.390 122.621 121.223 0.013 0.000 2.017 243 L HA -0.121 4.225 4.340 0.009 0.000 0.208 243 L C 1.979 178.827 176.870 -0.037 0.000 1.073 243 L CA 1.523 56.354 54.840 -0.015 0.000 0.745 243 L CB -0.390 41.642 42.059 -0.045 0.000 0.894 243 L HN 0.214 nan 8.230 nan 0.000 0.432 244 L N -0.829 120.381 121.223 -0.021 0.000 2.083 244 L HA -0.173 4.173 4.340 0.009 0.000 0.209 244 L C 2.782 179.689 176.870 0.063 0.000 1.083 244 L CA 1.201 56.039 54.840 -0.003 0.000 0.752 244 L CB -0.496 41.607 42.059 0.074 0.000 0.899 244 L HN 0.230 nan 8.230 nan 0.000 0.433 245 R N 0.118 120.656 120.500 0.063 0.000 2.073 245 R HA -0.172 4.173 4.340 0.009 0.000 0.234 245 R C 2.268 178.605 176.300 0.061 0.000 1.134 245 R CA 1.698 57.843 56.100 0.075 0.000 0.952 245 R CB -0.565 29.770 30.300 0.059 0.000 0.850 245 R HN 0.322 nan 8.270 nan 0.000 0.433 246 L N -1.680 119.564 121.223 0.035 0.000 2.217 246 L HA 0.011 4.357 4.340 0.009 0.000 0.211 246 L C 2.107 178.981 176.870 0.007 0.000 1.107 246 L CA 1.508 56.363 54.840 0.025 0.000 0.783 246 L CB -0.583 41.493 42.059 0.029 0.000 0.919 246 L HN 0.003 nan 8.230 nan 0.000 0.442 247 M N -0.387 119.206 119.600 -0.011 0.000 2.086 247 M HA -0.204 4.282 4.480 0.009 0.000 0.261 247 M C 2.490 178.847 176.300 0.095 0.000 1.067 247 M CA 2.041 57.323 55.300 -0.031 0.000 1.116 247 M CB -0.421 32.049 32.600 -0.217 0.000 1.348 247 M HN 0.379 nan 8.290 nan 0.000 0.407 248 Q N 0.895 120.826 119.800 0.219 0.000 2.061 248 Q HA -0.201 4.145 4.340 0.009 0.000 0.204 248 Q C 1.897 177.981 176.000 0.140 0.000 0.984 248 Q CA 1.960 57.958 55.803 0.326 0.000 0.846 248 Q CB -0.227 28.691 28.738 0.298 0.000 0.902 248 Q HN 0.380 nan 8.270 nan 0.000 0.421 249 K N -0.190 120.252 120.400 0.070 0.000 2.063 249 K HA -0.163 4.162 4.320 0.009 0.000 0.208 249 K C 1.447 178.018 176.600 -0.048 0.000 1.048 249 K CA 1.600 57.901 56.287 0.024 0.000 0.928 249 K CB 0.000 32.516 32.500 0.026 0.000 0.713 249 K HN 0.081 nan 8.250 nan 0.000 0.442 250 K N 0.424 120.765 120.400 -0.099 0.000 2.393 250 K HA 0.037 4.363 4.320 0.009 0.000 0.193 250 K C -0.598 175.790 176.600 -0.353 0.000 1.026 250 K CA 0.234 56.427 56.287 -0.157 0.000 1.064 250 K CB 0.465 32.908 32.500 -0.094 0.000 0.833 250 K HN 0.196 nan 8.250 nan 0.000 0.521 251 E N 1.164 120.988 120.200 -0.627 0.000 2.230 251 E HA -0.199 4.156 4.350 0.009 0.000 0.206 251 E C -0.673 175.202 176.600 -1.209 0.000 1.309 251 E CA 0.513 55.942 56.400 -1.618 0.000 0.697 251 E CB -1.427 27.465 29.700 -1.348 0.000 1.146 251 E HN 0.150 nan 8.360 nan 0.000 0.363 252 T N 0.803 114.986 114.554 -0.619 0.000 2.971 252 T HA 0.411 4.766 4.350 0.009 0.000 0.304 252 T C -0.551 174.192 174.700 0.073 0.000 1.038 252 T CA -0.661 61.358 62.100 -0.135 0.000 1.007 252 T CB 0.811 69.618 68.868 -0.101 0.000 1.055 252 T HN 0.276 nan 8.240 nan 0.000 0.451 253 N N 4.669 123.496 118.700 0.212 0.000 2.497 253 N HA 0.202 4.947 4.740 0.009 0.000 0.284 253 N C -0.791 174.766 175.510 0.079 0.000 1.459 253 N CA -0.515 52.584 53.050 0.081 0.000 0.899 253 N CB 0.271 38.816 38.487 0.096 0.000 1.316 253 N HN 0.393 nan 8.380 nan 0.000 0.500 254 L N 0.704 121.963 121.223 0.061 0.000 2.287 254 L HA 0.510 4.855 4.340 0.009 0.000 0.287 254 L C -0.807 176.060 176.870 -0.005 0.000 1.022 254 L CA -0.934 53.932 54.840 0.044 0.000 0.814 254 L CB 1.245 43.336 42.059 0.053 0.000 1.217 254 L HN 0.303 nan 8.230 nan 0.000 0.420 255 C N 6.728 126.026 119.300 -0.003 0.000 2.255 255 C HA 0.559 5.024 4.460 0.009 0.000 0.326 255 C C -0.081 174.873 174.990 -0.060 0.000 1.258 255 C CA -1.037 57.973 59.018 -0.013 0.000 1.676 255 C CB -0.168 27.603 27.740 0.051 0.000 2.314 255 C HN 0.858 nan 8.230 nan 0.000 0.509 256 L N 6.125 127.281 121.223 -0.112 0.000 2.360 256 L HA 0.365 4.711 4.340 0.009 0.000 0.276 256 L C 0.513 177.304 176.870 -0.133 0.000 1.121 256 L CA 0.923 55.678 54.840 -0.143 0.000 0.845 256 L CB 1.208 43.156 42.059 -0.185 0.000 1.143 256 L HN 0.760 nan 8.230 nan 0.000 0.452 257 S N 4.655 120.279 115.700 -0.128 0.000 2.409 257 S HA 0.585 5.061 4.470 0.009 0.000 0.308 257 S C 0.352 174.884 174.600 -0.114 0.000 1.080 257 S CA -0.394 57.727 58.200 -0.132 0.000 1.081 257 S CB -0.037 63.102 63.200 -0.102 0.000 1.009 257 S HN 0.872 nan 8.310 nan 0.000 0.502 258 A N 4.634 127.381 122.820 -0.122 0.000 3.091 258 A HA 0.280 4.605 4.320 0.009 0.000 0.264 258 A C -0.195 177.355 177.584 -0.057 0.000 1.673 258 A CA -0.537 51.445 52.037 -0.092 0.000 1.362 258 A CB -0.268 18.674 19.000 -0.097 0.000 1.137 258 A HN 0.717 nan 8.150 nan 0.000 0.617 259 D N 1.861 122.242 120.400 -0.032 0.000 2.517 259 D HA 0.332 4.978 4.640 0.009 0.000 0.220 259 D C 0.095 176.396 176.300 0.001 0.000 1.158 259 D CA 0.449 54.458 54.000 0.015 0.000 0.992 259 D CB 0.669 41.495 40.800 0.043 0.000 1.058 259 D HN 0.385 nan 8.370 nan 0.000 0.516 260 V N -1.221 118.691 119.914 -0.003 0.000 3.040 260 V HA 0.598 4.724 4.120 0.009 0.000 0.312 260 V C 0.870 176.965 176.094 0.002 0.000 1.115 260 V CA -0.843 61.454 62.300 -0.006 0.000 0.998 260 V CB 1.976 33.790 31.823 -0.015 0.000 1.042 260 V HN 0.169 nan 8.190 nan 0.000 0.433 261 S N 1.857 117.560 115.700 0.004 0.000 2.511 261 S HA 0.427 4.902 4.470 0.009 0.000 0.214 261 S C 0.291 174.902 174.600 0.017 0.000 0.997 261 S CA -0.115 58.092 58.200 0.013 0.000 0.908 261 S CB -0.399 62.808 63.200 0.012 0.000 0.803 261 S HN 0.648 nan 8.310 nan 0.000 0.504 262 L N 1.397 122.625 121.223 0.008 0.000 2.322 262 L HA 0.658 5.003 4.340 0.009 0.000 0.281 262 L C 1.330 178.198 176.870 -0.003 0.000 1.014 262 L CA -0.562 54.281 54.840 0.005 0.000 0.815 262 L CB 1.551 43.610 42.059 0.000 0.000 1.247 262 L HN 0.161 nan 8.230 nan 0.000 0.421 263 A N 2.548 125.364 122.820 -0.007 0.000 1.933 263 A HA -0.184 4.142 4.320 0.009 0.000 0.218 263 A C 2.243 179.811 177.584 -0.026 0.000 1.175 263 A CA 1.507 53.529 52.037 -0.025 0.000 0.628 263 A CB -0.320 18.653 19.000 -0.045 0.000 0.814 263 A HN 0.836 nan 8.150 nan 0.000 0.444 264 R N 0.093 120.582 120.500 -0.020 0.000 2.096 264 R HA -0.120 4.225 4.340 0.009 0.000 0.235 264 R C 2.060 178.352 176.300 -0.014 0.000 1.127 264 R CA 1.947 58.037 56.100 -0.016 0.000 0.968 264 R CB -0.431 29.861 30.300 -0.013 0.000 0.861 264 R HN 0.728 nan 8.270 nan 0.000 0.440 265 E N -0.519 119.673 120.200 -0.014 0.000 2.072 265 E HA -0.180 4.175 4.350 0.009 0.000 0.191 265 E C 1.781 178.368 176.600 -0.021 0.000 0.985 265 E CA 1.101 57.491 56.400 -0.016 0.000 0.801 265 E CB -0.148 29.544 29.700 -0.015 0.000 0.750 265 E HN 0.249 nan 8.360 nan 0.000 0.452 266 L N 0.996 122.206 121.223 -0.023 0.000 2.013 266 L HA -0.204 4.142 4.340 0.009 0.000 0.212 266 L C 2.091 178.950 176.870 -0.018 0.000 1.073 266 L CA 1.738 56.561 54.840 -0.029 0.000 0.753 266 L CB -0.461 41.578 42.059 -0.033 0.000 0.890 266 L HN 0.224 nan 8.230 nan 0.000 0.432 267 L N -1.166 120.051 121.223 -0.010 0.000 2.093 267 L HA -0.187 4.159 4.340 0.009 0.000 0.208 267 L C 2.653 179.534 176.870 0.020 0.000 1.085 267 L CA 1.254 56.101 54.840 0.011 0.000 0.755 267 L CB -0.579 41.480 42.059 -0.000 0.000 0.904 267 L HN 0.392 nan 8.230 nan 0.000 0.435 268 Q N -0.122 119.680 119.800 0.003 0.000 2.119 268 Q HA -0.157 4.188 4.340 0.009 0.000 0.201 268 Q C 2.380 178.373 176.000 -0.013 0.000 0.972 268 Q CA 1.193 56.997 55.803 0.001 0.000 0.847 268 Q CB -0.073 28.661 28.738 -0.005 0.000 0.903 268 Q HN 0.503 nan 8.270 nan 0.000 0.433 269 L N 0.019 121.225 121.223 -0.028 0.000 2.027 269 L HA -0.176 4.170 4.340 0.009 0.000 0.206 269 L C 2.513 179.337 176.870 -0.077 0.000 1.074 269 L CA 0.998 55.804 54.840 -0.057 0.000 0.745 269 L CB -0.578 41.440 42.059 -0.068 0.000 0.898 269 L HN 0.211 nan 8.230 nan 0.000 0.433 270 A N -0.275 122.519 122.820 -0.043 0.000 1.902 270 A HA -0.287 4.039 4.320 0.009 0.000 0.217 270 A C 1.982 179.609 177.584 0.072 0.000 1.181 270 A CA 2.201 54.228 52.037 -0.016 0.000 0.623 270 A CB -0.591 18.494 19.000 0.143 0.000 0.818 270 A HN 0.428 nan 8.150 nan 0.000 0.443 271 D N -0.388 120.065 120.400 0.088 0.000 2.084 271 D HA 0.013 4.659 4.640 0.009 0.000 0.196 271 D C 2.116 178.351 176.300 -0.109 0.000 0.985 271 D CA 1.668 55.736 54.000 0.113 0.000 0.826 271 D CB -0.271 40.612 40.800 0.139 0.000 0.978 271 D HN 0.302 nan 8.370 nan 0.000 0.456 272 A N -0.338 122.434 122.820 -0.081 0.000 1.898 272 A HA -0.040 4.285 4.320 0.009 0.000 0.216 272 A C 2.015 179.508 177.584 -0.152 0.000 1.181 272 A CA 0.971 52.947 52.037 -0.102 0.000 0.620 272 A CB -0.460 18.505 19.000 -0.059 0.000 0.819 272 A HN 0.307 nan 8.150 nan 0.000 0.442 273 L N -0.439 120.687 121.223 -0.161 0.000 2.567 273 L HA 0.195 4.541 4.340 0.009 0.000 0.225 273 L C 2.477 179.213 176.870 -0.224 0.000 1.119 273 L CA 0.918 55.655 54.840 -0.172 0.000 0.871 273 L CB -0.761 41.203 42.059 -0.159 0.000 1.036 273 L HN 0.360 nan 8.230 nan 0.000 0.459 274 G N 1.141 109.775 108.800 -0.278 0.000 2.513 274 G HA2 -0.245 3.720 3.960 0.009 0.000 0.219 274 G HA3 -0.245 3.720 3.960 0.009 0.000 0.219 274 G C -0.635 174.241 174.900 -0.040 0.000 1.160 274 G CA 0.844 45.855 45.100 -0.149 0.000 0.767 274 G HN 0.305 nan 8.290 nan 0.000 0.571 275 P HA 0.051 nan 4.420 nan 0.000 0.225 275 P C 1.742 179.018 177.300 -0.040 0.000 1.148 275 P CA 1.158 64.236 63.100 -0.036 0.000 0.779 275 P CB 0.182 31.846 31.700 -0.061 0.000 0.780 276 S N -0.778 114.879 115.700 -0.072 0.000 2.548 276 S HA 0.152 4.628 4.470 0.009 0.000 0.215 276 S C 1.015 175.579 174.600 -0.060 0.000 0.976 276 S CA -0.133 58.028 58.200 -0.065 0.000 0.908 276 S CB -0.477 62.687 63.200 -0.059 0.000 0.781 276 S HN 0.193 nan 8.310 nan 0.000 0.519 277 I N -1.541 118.988 120.570 -0.069 0.000 2.740 277 I HA 0.477 4.653 4.170 0.009 0.000 0.303 277 I C 0.984 177.095 176.117 -0.009 0.000 1.044 277 I CA -1.234 60.020 61.300 -0.077 0.000 1.064 277 I CB 1.679 39.561 38.000 -0.197 0.000 1.249 277 I HN 0.112 nan 8.210 nan 0.000 0.433 278 C N 2.949 122.247 119.300 -0.003 0.000 2.634 278 C HA 0.504 4.970 4.460 0.009 0.000 0.268 278 C C 0.492 175.546 174.990 0.107 0.000 1.322 278 C CA -0.240 58.803 59.018 0.041 0.000 1.737 278 C CB -0.462 27.260 27.740 -0.030 0.000 1.976 278 C HN 0.866 nan 8.230 nan 0.000 0.547 279 M N 0.650 120.283 119.600 0.055 0.000 2.414 279 M HA 0.542 5.028 4.480 0.009 0.000 0.287 279 M C -2.387 173.890 176.300 -0.038 0.000 1.181 279 M CA -0.606 54.756 55.300 0.104 0.000 0.933 279 M CB 2.042 34.702 32.600 0.101 0.000 1.732 279 M HN 0.264 nan 8.290 nan 0.000 0.486 280 L N 4.051 125.280 121.223 0.011 0.000 2.325 280 L HA 0.583 4.928 4.340 0.009 0.000 0.281 280 L C -1.086 175.798 176.870 0.025 0.000 1.004 280 L CA -0.371 54.406 54.840 -0.105 0.000 0.823 280 L CB 1.350 43.270 42.059 -0.232 0.000 1.236 280 L HN 0.727 nan 8.230 nan 0.000 0.415 281 K N 3.341 123.696 120.400 -0.075 0.000 2.211 281 K HA 0.485 4.810 4.320 0.009 0.000 0.275 281 K C -0.650 175.783 176.600 -0.278 0.000 1.024 281 K CA -0.432 55.712 56.287 -0.240 0.000 0.887 281 K CB 1.081 33.358 32.500 -0.372 0.000 1.084 281 K HN 0.702 nan 8.250 nan 0.000 0.463 282 T N 0.656 115.036 114.554 -0.290 0.000 2.918 282 T HA 0.334 4.690 4.350 0.009 0.000 0.286 282 T C -0.476 173.991 174.700 -0.387 0.000 1.026 282 T CA -0.774 61.197 62.100 -0.216 0.000 1.031 282 T CB 1.101 69.958 68.868 -0.018 0.000 1.046 282 T HN 0.650 nan 8.240 nan 0.000 0.479 283 H N 0.948 119.934 119.070 -0.139 0.000 2.645 283 H HA 0.425 4.986 4.556 0.009 0.000 0.257 283 H C 0.795 176.014 175.328 -0.182 0.000 1.269 283 H CA -0.660 55.289 56.048 -0.164 0.000 1.409 283 H CB 0.932 30.609 29.762 -0.141 0.000 1.434 283 H HN 0.426 nan 8.280 nan 0.000 0.505 284 V N 1.657 121.475 119.914 -0.159 0.000 2.759 284 V HA -0.208 3.917 4.120 0.009 0.000 0.256 284 V C 1.735 177.527 176.094 -0.505 0.000 1.080 284 V CA 2.002 64.091 62.300 -0.353 0.000 1.101 284 V CB -0.189 31.333 31.823 -0.501 0.000 0.698 284 V HN 0.830 nan 8.190 nan 0.000 0.477 285 D N 0.625 120.780 120.400 -0.408 0.000 2.363 285 D HA -0.108 4.537 4.640 0.009 0.000 0.226 285 D C 1.511 177.812 176.300 0.002 0.000 1.020 285 D CA 0.722 54.654 54.000 -0.112 0.000 0.892 285 D CB -0.248 40.562 40.800 0.017 0.000 0.900 285 D HN 0.662 nan 8.370 nan 0.000 0.531 286 I N -3.087 117.471 120.570 -0.021 0.000 4.018 286 I HA 0.257 4.433 4.170 0.009 0.000 0.337 286 I C 0.043 176.179 176.117 0.032 0.000 1.327 286 I CA -0.607 60.696 61.300 0.005 0.000 1.100 286 I CB 0.167 38.155 38.000 -0.019 0.000 1.025 286 I HN -0.228 nan 8.210 nan 0.000 0.396 287 L N 2.932 124.185 121.223 0.049 0.000 2.385 287 L HA 0.307 4.652 4.340 0.009 0.000 0.281 287 L C 1.043 177.988 176.870 0.126 0.000 1.106 287 L CA 0.419 55.310 54.840 0.086 0.000 0.856 287 L CB 0.127 42.258 42.059 0.120 0.000 1.186 287 L HN 0.117 nan 8.230 nan 0.000 0.453 288 N N 2.003 120.755 118.700 0.086 0.000 2.289 288 N HA -0.118 4.628 4.740 0.009 0.000 0.184 288 N C 0.155 175.728 175.510 0.103 0.000 1.016 288 N CA 1.208 54.309 53.050 0.085 0.000 0.872 288 N CB -0.021 38.497 38.487 0.051 0.000 0.973 288 N HN 0.724 nan 8.380 nan 0.000 0.433 289 D N -1.069 119.391 120.400 0.101 0.000 2.788 289 D HA 0.010 4.656 4.640 0.009 0.000 0.289 289 D C -0.178 176.178 176.300 0.092 0.000 1.340 289 D CA -0.780 53.270 54.000 0.082 0.000 0.831 289 D CB -1.238 39.581 40.800 0.031 0.000 1.103 289 D HN 0.006 nan 8.370 nan 0.000 0.476 290 F N 2.782 122.759 119.950 0.045 0.000 2.629 290 F HA 0.280 4.813 4.527 0.010 0.000 0.377 290 F C 0.413 176.244 175.800 0.052 0.000 1.101 290 F CA 0.564 58.595 58.000 0.052 0.000 1.301 290 F CB 0.621 39.727 39.000 0.176 0.000 1.062 290 F HN 0.118 nan 8.300 nan 0.000 0.583 291 T N 3.526 117.517 114.554 -0.940 0.000 2.841 291 T HA 0.374 4.730 4.350 0.009 0.000 0.296 291 T C 0.513 174.514 174.700 -1.164 0.000 1.166 291 T CA -0.967 60.644 62.100 -0.815 0.000 1.007 291 T CB 1.153 69.831 68.868 -0.317 0.000 1.253 291 T HN 0.637 nan 8.240 nan 0.000 0.511 292 L N 0.432 121.316 121.223 -0.566 0.000 2.291 292 L HA 0.035 4.381 4.340 0.009 0.000 0.214 292 L C 1.921 178.636 176.870 -0.258 0.000 1.120 292 L CA 0.989 55.642 54.840 -0.310 0.000 0.799 292 L CB -0.398 41.664 42.059 0.006 0.000 0.925 292 L HN 0.699 nan 8.230 nan 0.000 0.446 293 D N -0.371 119.887 120.400 -0.236 0.000 2.144 293 D HA -0.136 4.510 4.640 0.009 0.000 0.200 293 D C 2.325 178.505 176.300 -0.200 0.000 0.978 293 D CA 0.994 54.892 54.000 -0.169 0.000 0.833 293 D CB -0.025 40.700 40.800 -0.125 0.000 0.961 293 D HN 0.080 nan 8.370 nan 0.000 0.470 294 V N 1.150 120.890 119.914 -0.291 0.000 2.332 294 V HA -0.251 3.875 4.120 0.009 0.000 0.248 294 V C 2.449 178.377 176.094 -0.275 0.000 1.055 294 V CA 1.203 63.343 62.300 -0.267 0.000 1.038 294 V CB -0.334 31.301 31.823 -0.314 0.000 0.651 294 V HN 0.223 nan 8.190 nan 0.000 0.450 295 M N -0.276 119.085 119.600 -0.398 0.000 2.229 295 M HA -0.155 4.330 4.480 0.009 0.000 0.264 295 M C 2.165 178.362 176.300 -0.173 0.000 1.063 295 M CA 1.624 56.683 55.300 -0.402 0.000 1.114 295 M CB -1.181 31.007 32.600 -0.687 0.000 1.387 295 M HN 0.376 nan 8.290 nan 0.000 0.420 296 K N 0.432 120.755 120.400 -0.128 0.000 2.057 296 K HA -0.176 4.150 4.320 0.009 0.000 0.207 296 K C 1.747 178.315 176.600 -0.052 0.000 1.049 296 K CA 1.249 57.504 56.287 -0.055 0.000 0.931 296 K CB 0.161 32.630 32.500 -0.051 0.000 0.714 296 K HN 0.180 nan 8.250 nan 0.000 0.440 297 E N 0.870 121.027 120.200 -0.071 0.000 2.106 297 E HA -0.177 4.179 4.350 0.009 0.000 0.192 297 E C 2.025 178.609 176.600 -0.026 0.000 0.984 297 E CA 0.646 57.017 56.400 -0.048 0.000 0.806 297 E CB -0.277 29.392 29.700 -0.053 0.000 0.750 297 E HN 0.246 nan 8.360 nan 0.000 0.458 298 L N 1.078 122.279 121.223 -0.036 0.000 2.046 298 L HA -0.114 4.232 4.340 0.009 0.000 0.208 298 L C 2.205 179.089 176.870 0.023 0.000 1.077 298 L CA 1.284 56.138 54.840 0.023 0.000 0.747 298 L CB -0.408 41.651 42.059 0.000 0.000 0.896 298 L HN 0.031 nan 8.230 nan 0.000 0.432 299 I N -1.222 119.349 120.570 0.003 0.000 2.226 299 I HA -0.316 3.860 4.170 0.009 0.000 0.245 299 I C 2.207 178.282 176.117 -0.071 0.000 1.100 299 I CA 1.653 62.948 61.300 -0.008 0.000 1.374 299 I CB -0.661 37.362 38.000 0.038 0.000 1.057 299 I HN 0.253 nan 8.210 nan 0.000 0.413 300 T N 1.251 115.770 114.554 -0.057 0.000 2.720 300 T HA -0.151 4.205 4.350 0.009 0.000 0.268 300 T C 1.914 176.540 174.700 -0.123 0.000 1.037 300 T CA 1.339 63.392 62.100 -0.079 0.000 1.144 300 T CB -0.281 68.554 68.868 -0.056 0.000 0.864 300 T HN 0.256 nan 8.240 nan 0.000 0.444 301 L N 0.517 121.692 121.223 -0.080 0.000 2.093 301 L HA -0.008 4.337 4.340 0.009 0.000 0.208 301 L C 3.033 179.731 176.870 -0.287 0.000 1.085 301 L CA 0.997 55.811 54.840 -0.043 0.000 0.755 301 L CB -0.644 41.535 42.059 0.200 0.000 0.904 301 L HN 0.232 nan 8.230 nan 0.000 0.435 302 A N 0.360 122.840 122.820 -0.567 0.000 1.902 302 A HA -0.219 4.107 4.320 0.009 0.000 0.217 302 A C 2.324 179.523 177.584 -0.641 0.000 1.181 302 A CA 1.685 52.966 52.037 -1.260 0.000 0.623 302 A CB -0.305 18.220 19.000 -0.791 0.000 0.818 302 A HN 0.316 nan 8.150 nan 0.000 0.443 303 K N -1.027 119.167 120.400 -0.344 0.000 2.057 303 K HA -0.121 4.205 4.320 0.009 0.000 0.206 303 K C 2.186 178.661 176.600 -0.208 0.000 1.050 303 K CA 1.199 57.358 56.287 -0.213 0.000 0.935 303 K CB -0.534 31.883 32.500 -0.138 0.000 0.715 303 K HN 0.600 nan 8.250 nan 0.000 0.439 304 C N 1.005 120.145 119.300 -0.266 0.000 2.436 304 C HA -0.104 4.362 4.460 0.009 0.000 0.277 304 C C 2.381 177.181 174.990 -0.317 0.000 1.241 304 C CA 0.811 59.633 59.018 -0.326 0.000 1.721 304 C CB -0.803 26.648 27.740 -0.483 0.000 2.043 304 C HN 0.446 nan 8.230 nan 0.000 0.472 305 H N 0.110 119.142 119.070 -0.063 0.000 2.553 305 H HA 0.208 4.770 4.556 0.009 0.000 0.265 305 H C 0.266 175.615 175.328 0.034 0.000 0.964 305 H CA 0.807 56.878 56.048 0.039 0.000 1.156 305 H CB -0.323 29.570 29.762 0.218 0.000 1.411 305 H HN 0.656 nan 8.280 nan 0.000 0.558 306 E N 0.131 120.319 120.200 -0.021 0.000 2.484 306 E HA -0.176 4.180 4.350 0.009 0.000 0.181 306 E C -1.102 175.559 176.600 0.101 0.000 1.458 306 E CA 0.312 56.704 56.400 -0.013 0.000 0.667 306 E CB -1.860 27.858 29.700 0.030 0.000 1.125 306 E HN 0.364 nan 8.360 nan 0.000 0.384 307 F N -1.519 118.465 119.950 0.057 0.000 2.643 307 F HA 0.720 5.253 4.527 0.009 0.000 0.314 307 F C -0.707 175.126 175.800 0.055 0.000 1.096 307 F CA -1.517 56.510 58.000 0.045 0.000 0.953 307 F CB 1.049 40.077 39.000 0.046 0.000 1.345 307 F HN -0.067 nan 8.300 nan 0.000 0.468 308 L N 2.381 123.790 121.223 0.310 0.000 2.399 308 L HA 0.541 4.887 4.340 0.009 0.000 0.265 308 L C -0.412 176.678 176.870 0.367 0.000 1.089 308 L CA -0.972 54.005 54.840 0.229 0.000 0.802 308 L CB 1.689 43.829 42.059 0.134 0.000 1.180 308 L HN 0.594 nan 8.230 nan 0.000 0.454 309 I N 2.009 122.763 120.570 0.307 0.000 2.354 309 I HA 0.229 4.405 4.170 0.009 0.000 0.292 309 I C -0.864 175.465 176.117 0.353 0.000 0.989 309 I CA -0.271 61.248 61.300 0.364 0.000 1.188 309 I CB 1.478 39.724 38.000 0.410 0.000 1.342 309 I HN 0.302 nan 8.210 nan 0.000 0.457 310 F N 6.994 127.023 119.950 0.131 0.000 2.403 310 F HA 0.449 4.981 4.527 0.008 0.000 0.355 310 F C -0.158 175.669 175.800 0.045 0.000 1.119 310 F CA -1.521 56.507 58.000 0.046 0.000 1.007 310 F CB 1.111 40.105 39.000 -0.009 0.000 1.194 310 F HN 0.391 nan 8.300 nan 0.000 0.443 311 E N 3.898 124.200 120.200 0.169 0.000 2.152 311 E HA 0.135 4.491 4.350 0.009 0.000 0.285 311 E C -0.900 175.530 176.600 -0.283 0.000 1.043 311 E CA -0.021 56.340 56.400 -0.064 0.000 0.839 311 E CB 0.577 30.279 29.700 0.002 0.000 1.069 311 E HN 0.493 nan 8.360 nan 0.000 0.399 312 D N 3.898 123.933 120.400 -0.609 0.000 2.713 312 D HA 0.066 4.712 4.640 0.009 0.000 0.229 312 D C 0.663 176.817 176.300 -0.243 0.000 1.136 312 D CA -0.122 53.518 54.000 -0.599 0.000 1.010 312 D CB 0.011 40.260 40.800 -0.918 0.000 1.084 312 D HN 0.356 nan 8.370 nan 0.000 0.495 313 R N 1.786 122.124 120.500 -0.270 0.000 2.200 313 R HA 0.081 4.426 4.340 0.009 0.000 0.208 313 R C 0.312 176.366 176.300 -0.410 0.000 1.033 313 R CA 0.390 56.237 56.100 -0.422 0.000 1.000 313 R CB -0.247 29.535 30.300 -0.863 0.000 0.906 313 R HN 0.095 nan 8.270 nan 0.000 0.462 314 K N 0.995 121.232 120.400 -0.271 0.000 3.451 314 K HA -0.199 4.126 4.320 0.009 0.000 0.273 314 K C -1.017 175.529 176.600 -0.089 0.000 0.944 314 K CA 0.471 56.653 56.287 -0.174 0.000 0.734 314 K CB -1.974 30.454 32.500 -0.119 0.000 1.437 314 K HN 0.101 nan 8.250 nan 0.000 0.454 315 F N 0.652 120.599 119.950 -0.005 0.000 2.629 315 F HA 0.007 4.539 4.527 0.008 0.000 0.377 315 F C 1.367 177.208 175.800 0.068 0.000 1.101 315 F CA 0.950 58.960 58.000 0.016 0.000 1.301 315 F CB 0.646 39.620 39.000 -0.043 0.000 1.062 315 F HN 0.392 nan 8.300 nan 0.000 0.583 316 A N 2.005 124.986 122.820 0.267 0.000 2.816 316 A HA 0.242 4.568 4.320 0.009 0.000 0.208 316 A C -0.565 177.102 177.584 0.139 0.000 0.896 316 A CA -0.429 51.734 52.037 0.210 0.000 1.183 316 A CB -0.253 18.885 19.000 0.230 0.000 1.249 316 A HN 0.607 nan 8.150 nan 0.000 0.484 317 D N 0.065 120.545 120.400 0.133 0.000 2.553 317 D HA 0.516 5.161 4.640 0.009 0.000 0.249 317 D C 0.478 176.815 176.300 0.061 0.000 1.062 317 D CA -0.394 53.660 54.000 0.091 0.000 1.085 317 D CB 1.678 42.539 40.800 0.102 0.000 1.350 317 D HN 0.460 nan 8.370 nan 0.000 0.575 318 I N -1.452 119.143 120.570 0.042 0.000 2.993 318 I HA 0.261 4.436 4.170 0.009 0.000 0.286 318 I C 1.445 177.569 176.117 0.011 0.000 1.215 318 I CA -0.217 61.096 61.300 0.022 0.000 1.393 318 I CB 0.453 38.464 38.000 0.018 0.000 1.371 318 I HN 0.388 nan 8.210 nan 0.000 0.602 319 G N 3.181 111.976 108.800 -0.008 0.000 2.440 319 G HA2 -0.325 3.641 3.960 0.009 0.000 0.218 319 G HA3 -0.325 3.641 3.960 0.009 0.000 0.218 319 G C 1.335 176.221 174.900 -0.023 0.000 1.154 319 G CA 1.067 46.150 45.100 -0.028 0.000 0.767 319 G HN 0.945 nan 8.290 nan 0.000 0.552 320 N N -0.002 118.692 118.700 -0.009 0.000 2.205 320 N HA -0.120 4.625 4.740 0.009 0.000 0.186 320 N C 1.998 177.512 175.510 0.006 0.000 1.015 320 N CA 1.716 54.764 53.050 -0.004 0.000 0.862 320 N CB -0.039 38.449 38.487 0.001 0.000 0.986 320 N HN 0.265 nan 8.380 nan 0.000 0.429 321 T N 0.579 115.144 114.554 0.019 0.000 2.852 321 T HA -0.053 4.303 4.350 0.009 0.000 0.256 321 T C 2.049 176.781 174.700 0.053 0.000 1.038 321 T CA 1.249 63.373 62.100 0.040 0.000 1.141 321 T CB -0.204 68.696 68.868 0.053 0.000 0.869 321 T HN 0.310 nan 8.240 nan 0.000 0.439 322 V N 0.849 120.783 119.914 0.032 0.000 2.515 322 V HA -0.047 4.079 4.120 0.009 0.000 0.250 322 V C 2.292 178.338 176.094 -0.080 0.000 1.058 322 V CA 1.695 63.992 62.300 -0.004 0.000 1.064 322 V CB -0.815 30.950 31.823 -0.097 0.000 0.675 322 V HN 0.331 nan 8.190 nan 0.000 0.461 323 K N 0.943 121.313 120.400 -0.049 0.000 2.044 323 K HA -0.241 4.085 4.320 0.009 0.000 0.210 323 K C 2.256 178.868 176.600 0.020 0.000 1.049 323 K CA 2.264 58.536 56.287 -0.024 0.000 0.927 323 K CB -0.173 32.309 32.500 -0.030 0.000 0.713 323 K HN 0.591 nan 8.250 nan 0.000 0.443 324 K N 0.147 120.569 120.400 0.035 0.000 2.103 324 K HA -0.110 4.216 4.320 0.009 0.000 0.204 324 K C 2.265 178.930 176.600 0.108 0.000 1.052 324 K CA 1.375 57.694 56.287 0.053 0.000 0.945 324 K CB -0.018 32.508 32.500 0.043 0.000 0.722 324 K HN 0.243 nan 8.250 nan 0.000 0.443 325 Q N -0.432 119.468 119.800 0.167 0.000 2.226 325 Q HA -0.181 4.165 4.340 0.009 0.000 0.204 325 Q C 1.676 177.941 176.000 0.443 0.000 0.975 325 Q CA 1.253 57.238 55.803 0.302 0.000 0.866 325 Q CB -0.082 28.904 28.738 0.414 0.000 0.915 325 Q HN 0.336 nan 8.270 nan 0.000 0.440 326 Y N 0.967 121.336 120.300 0.114 0.000 2.314 326 Y HA -0.040 4.517 4.550 0.011 0.000 0.294 326 Y C 1.988 177.909 175.900 0.035 0.000 1.119 326 Y CA 1.218 59.348 58.100 0.050 0.000 1.179 326 Y CB 0.148 38.407 38.460 -0.335 0.000 1.025 326 Y HN 0.050 nan 8.280 nan 0.000 0.541 327 E N -0.441 119.756 120.200 -0.005 0.000 2.140 327 E HA 0.138 4.494 4.350 0.009 0.000 0.191 327 E C 1.268 177.864 176.600 -0.006 0.000 0.973 327 E CA 0.660 56.993 56.400 -0.110 0.000 0.829 327 E CB -0.148 29.498 29.700 -0.090 0.000 0.781 327 E HN 0.432 nan 8.360 nan 0.000 0.466 328 G N -0.742 108.090 108.800 0.055 0.000 3.008 328 G HA2 0.508 4.474 3.960 0.009 0.000 0.181 328 G HA3 0.508 4.474 3.960 0.009 0.000 0.181 328 G C 0.287 175.233 174.900 0.076 0.000 1.309 328 G CA -0.193 44.942 45.100 0.059 0.000 1.009 328 G HN 0.494 nan 8.290 nan 0.000 0.584 329 G N -1.128 107.694 108.800 0.036 0.000 2.645 329 G HA2 -0.208 3.758 3.960 0.009 0.000 0.246 329 G HA3 -0.208 3.758 3.960 0.009 0.000 0.246 329 G C 0.896 175.783 174.900 -0.022 0.000 1.322 329 G CA 0.104 45.194 45.100 -0.016 0.000 0.898 329 G HN 0.736 nan 8.290 nan 0.000 0.573 330 I N -0.179 120.295 120.570 -0.160 0.000 2.439 330 I HA 0.015 4.190 4.170 0.009 0.000 0.251 330 I C 2.654 178.815 176.117 0.074 0.000 1.139 330 I CA 1.619 62.852 61.300 -0.111 0.000 1.438 330 I CB -0.845 36.989 38.000 -0.276 0.000 1.085 330 I HN 0.385 nan 8.210 nan 0.000 0.427 331 F N 1.410 121.392 119.950 0.053 0.000 2.416 331 F HA 0.046 4.578 4.527 0.009 0.000 0.296 331 F C 1.223 177.272 175.800 0.416 0.000 1.099 331 F CA -0.150 57.888 58.000 0.065 0.000 1.427 331 F CB -0.684 38.278 39.000 -0.064 0.000 1.079 331 F HN 0.003 nan 8.300 nan 0.000 0.536 332 K N 0.484 121.128 120.400 0.407 0.000 3.278 332 K HA -0.249 4.077 4.320 0.009 0.000 0.270 332 K C 1.003 177.679 176.600 0.127 0.000 0.955 332 K CA 0.199 56.642 56.287 0.260 0.000 0.723 332 K CB -1.929 30.733 32.500 0.270 0.000 1.382 332 K HN 0.349 nan 8.250 nan 0.000 0.461 333 I N 0.224 120.825 120.570 0.052 0.000 2.194 333 I HA -0.351 3.825 4.170 0.009 0.000 0.246 333 I C 2.533 178.263 176.117 -0.646 0.000 1.093 333 I CA 1.846 62.889 61.300 -0.428 0.000 1.355 333 I CB -0.271 37.716 38.000 -0.022 0.000 1.046 333 I HN 0.581 nan 8.210 nan 0.000 0.413 334 A N 0.468 123.017 122.820 -0.451 0.000 2.024 334 A HA -0.224 4.102 4.320 0.009 0.000 0.220 334 A C 2.431 179.825 177.584 -0.316 0.000 1.164 334 A CA 2.012 53.705 52.037 -0.573 0.000 0.643 334 A CB -0.753 17.657 19.000 -0.983 0.000 0.806 334 A HN 0.563 nan 8.150 nan 0.000 0.451 335 S N -1.095 114.471 115.700 -0.225 0.000 2.481 335 S HA -0.092 4.384 4.470 0.009 0.000 0.231 335 S C 1.502 176.170 174.600 0.112 0.000 0.996 335 S CA 0.943 59.132 58.200 -0.018 0.000 0.942 335 S CB -0.560 62.711 63.200 0.117 0.000 0.768 335 S HN 0.996 nan 8.310 nan 0.000 0.520 336 W N -0.171 121.191 121.300 0.102 0.000 2.520 336 W HA 0.638 5.304 4.660 0.010 0.000 0.272 336 W C 0.045 176.640 176.519 0.127 0.000 0.984 336 W CA -0.262 57.148 57.345 0.108 0.000 1.314 336 W CB -0.050 29.483 29.460 0.121 0.000 0.945 336 W HN 0.308 nan 8.180 nan 0.000 0.596 337 A N 2.771 125.462 122.820 -0.216 0.000 2.276 337 A HA 0.255 4.581 4.320 0.009 0.000 0.300 337 A C 0.969 178.597 177.584 0.073 0.000 1.235 337 A CA -0.079 51.927 52.037 -0.051 0.000 0.867 337 A CB 0.506 19.303 19.000 -0.339 0.000 1.137 337 A HN 0.141 nan 8.150 nan 0.000 0.527 338 D N 1.623 122.108 120.400 0.142 0.000 2.144 338 D HA -0.031 4.614 4.640 0.009 0.000 0.200 338 D C 0.274 176.609 176.300 0.058 0.000 0.978 338 D CA 1.470 55.533 54.000 0.105 0.000 0.833 338 D CB 0.138 40.998 40.800 0.101 0.000 0.961 338 D HN 0.497 nan 8.370 nan 0.000 0.470 339 L N 0.421 121.683 121.223 0.066 0.000 2.401 339 L HA 0.408 4.754 4.340 0.009 0.000 0.266 339 L C -0.267 176.676 176.870 0.122 0.000 0.991 339 L CA -0.933 53.880 54.840 -0.044 0.000 0.818 339 L CB 2.714 44.627 42.059 -0.243 0.000 1.321 339 L HN -0.220 nan 8.230 nan 0.000 0.413 340 V N -1.162 118.769 119.914 0.028 0.000 3.158 340 V HA 0.750 4.876 4.120 0.009 0.000 0.311 340 V C -1.220 174.914 176.094 0.065 0.000 1.181 340 V CA -0.720 61.680 62.300 0.167 0.000 1.054 340 V CB 2.092 34.009 31.823 0.156 0.000 1.085 340 V HN 0.897 nan 8.190 nan 0.000 0.446 341 N N 0.429 119.243 118.700 0.191 0.000 2.380 341 N HA 0.892 5.637 4.740 0.009 0.000 0.290 341 N C -0.795 174.759 175.510 0.073 0.000 1.236 341 N CA -0.239 52.849 53.050 0.064 0.000 0.780 341 N CB 2.137 40.709 38.487 0.143 0.000 1.438 341 N HN 1.491 nan 8.380 nan 0.000 0.491 342 A N -0.180 122.636 122.820 -0.006 0.000 2.515 342 A HA 0.498 4.823 4.320 0.009 0.000 0.298 342 A C -1.293 176.280 177.584 -0.018 0.000 1.059 342 A CA -0.715 51.348 52.037 0.043 0.000 0.698 342 A CB 0.967 20.003 19.000 0.059 0.000 1.289 342 A HN 0.736 nan 8.150 nan 0.000 0.404 343 H N 1.190 120.320 119.070 0.099 0.000 2.562 343 H HA 0.276 4.837 4.556 0.010 0.000 0.352 343 H C 1.395 176.768 175.328 0.075 0.000 1.125 343 H CA 0.834 56.951 56.048 0.116 0.000 1.379 343 H CB 1.850 31.691 29.762 0.131 0.000 1.464 343 H HN 0.619 nan 8.280 nan 0.000 0.563 344 V N 1.091 121.127 119.914 0.204 0.000 3.608 344 V HA -0.034 4.092 4.120 0.009 0.000 0.269 344 V C 2.068 178.133 176.094 -0.048 0.000 1.245 344 V CA 0.489 62.789 62.300 -0.000 0.000 1.138 344 V CB -0.478 31.263 31.823 -0.137 0.000 0.841 344 V HN 0.463 nan 8.190 nan 0.000 0.451 345 V N 2.311 122.273 119.914 0.079 0.000 2.453 345 V HA -0.120 4.005 4.120 0.009 0.000 0.252 345 V C 0.514 176.633 176.094 0.040 0.000 1.068 345 V CA 2.922 65.276 62.300 0.090 0.000 1.070 345 V CB -1.088 30.854 31.823 0.198 0.000 0.664 345 V HN 0.639 nan 8.190 nan 0.000 0.461 346 P HA 0.257 nan 4.420 nan 0.000 0.237 346 P C 0.657 177.958 177.300 0.003 0.000 1.178 346 P CA 1.248 64.364 63.100 0.027 0.000 0.766 346 P CB -0.418 31.304 31.700 0.038 0.000 0.876 347 G N -0.037 108.752 108.800 -0.017 0.000 2.710 347 G HA2 -0.173 3.793 3.960 0.009 0.000 0.668 347 G HA3 -0.173 3.793 3.960 0.009 0.000 0.668 347 G C 0.848 175.725 174.900 -0.038 0.000 1.320 347 G CA -0.055 45.028 45.100 -0.027 0.000 0.860 347 G HN 0.200 nan 8.290 nan 0.000 0.538 348 S N -0.597 115.080 115.700 -0.038 0.000 2.515 348 S HA 0.167 4.643 4.470 0.009 0.000 0.231 348 S C 2.526 177.054 174.600 -0.119 0.000 0.987 348 S CA 1.500 59.643 58.200 -0.095 0.000 0.936 348 S CB -0.203 62.984 63.200 -0.023 0.000 0.766 348 S HN 2.214 nan 8.310 nan 0.000 0.528 349 G N 1.615 110.381 108.800 -0.057 0.000 2.475 349 G HA2 -0.211 3.755 3.960 0.009 0.000 0.220 349 G HA3 -0.211 3.755 3.960 0.009 0.000 0.220 349 G C 1.404 176.262 174.900 -0.069 0.000 1.125 349 G CA 0.894 45.963 45.100 -0.051 0.000 0.755 349 G HN 0.500 nan 8.290 nan 0.000 0.565 350 V N 0.296 120.174 119.914 -0.061 0.000 2.332 350 V HA -0.175 3.950 4.120 0.009 0.000 0.248 350 V C 2.939 178.972 176.094 -0.102 0.000 1.055 350 V CA 2.156 64.422 62.300 -0.056 0.000 1.038 350 V CB -0.187 31.634 31.823 -0.004 0.000 0.651 350 V HN 0.227 nan 8.190 nan 0.000 0.450 351 V N -0.241 119.587 119.914 -0.144 0.000 2.379 351 V HA -0.186 3.940 4.120 0.009 0.000 0.245 351 V C 2.466 178.463 176.094 -0.162 0.000 1.044 351 V CA 2.156 64.365 62.300 -0.151 0.000 1.036 351 V CB -0.708 30.924 31.823 -0.319 0.000 0.664 351 V HN 0.529 nan 8.190 nan 0.000 0.453 352 K N 0.518 120.807 120.400 -0.186 0.000 2.063 352 K HA -0.141 4.184 4.320 0.009 0.000 0.208 352 K C 2.259 178.782 176.600 -0.127 0.000 1.048 352 K CA 1.608 57.823 56.287 -0.120 0.000 0.928 352 K CB -0.678 31.785 32.500 -0.062 0.000 0.713 352 K HN 0.549 nan 8.250 nan 0.000 0.442 353 G N 1.479 110.208 108.800 -0.117 0.000 2.421 353 G HA2 -0.219 3.747 3.960 0.009 0.000 0.216 353 G HA3 -0.219 3.747 3.960 0.009 0.000 0.216 353 G C 1.505 176.316 174.900 -0.149 0.000 1.171 353 G CA 0.561 45.594 45.100 -0.112 0.000 0.775 353 G HN 0.090 nan 8.290 nan 0.000 0.543 354 L N -0.143 120.959 121.223 -0.201 0.000 2.093 354 L HA -0.077 4.269 4.340 0.009 0.000 0.208 354 L C 2.951 179.591 176.870 -0.383 0.000 1.085 354 L CA 1.314 56.022 54.840 -0.222 0.000 0.755 354 L CB -0.421 41.478 42.059 -0.266 0.000 0.904 354 L HN 0.310 nan 8.230 nan 0.000 0.435 355 Q N 0.411 119.822 119.800 -0.647 0.000 2.170 355 Q HA -0.226 4.120 4.340 0.009 0.000 0.203 355 Q C 1.944 177.641 176.000 -0.505 0.000 0.976 355 Q CA 1.399 56.569 55.803 -1.055 0.000 0.858 355 Q CB 0.093 28.460 28.738 -0.618 0.000 0.907 355 Q HN 0.521 nan 8.270 nan 0.000 0.433 356 E N -0.603 119.433 120.200 -0.272 0.000 2.160 356 E HA -0.188 4.167 4.350 0.009 0.000 0.195 356 E C 1.935 178.449 176.600 -0.143 0.000 0.991 356 E CA 1.536 57.841 56.400 -0.159 0.000 0.810 356 E CB 0.140 29.778 29.700 -0.104 0.000 0.742 356 E HN 0.257 nan 8.360 nan 0.000 0.466 357 V N -0.008 119.820 119.914 -0.144 0.000 2.426 357 V HA -0.023 4.103 4.120 0.009 0.000 0.242 357 V C 2.240 178.249 176.094 -0.143 0.000 1.036 357 V CA 1.705 63.918 62.300 -0.146 0.000 1.044 357 V CB -0.288 31.431 31.823 -0.173 0.000 0.688 357 V HN 0.339 nan 8.190 nan 0.000 0.462 358 G N -0.552 108.193 108.800 -0.092 0.000 2.551 358 G HA2 -0.101 3.865 3.960 0.009 0.000 0.216 358 G HA3 -0.101 3.865 3.960 0.009 0.000 0.216 358 G C 1.510 176.476 174.900 0.110 0.000 1.137 358 G CA 0.512 45.682 45.100 0.117 0.000 0.798 358 G HN 0.359 nan 8.290 nan 0.000 0.536 359 L N 1.827 122.986 121.223 -0.106 0.000 1.989 359 L HA 0.012 4.358 4.340 0.009 0.000 0.211 359 L C 0.402 177.352 176.870 0.135 0.000 1.071 359 L CA 2.026 56.894 54.840 0.048 0.000 0.749 359 L CB -0.667 41.357 42.059 -0.057 0.000 0.890 359 L HN 0.110 nan 8.230 nan 0.000 0.431 360 P HA -0.159 nan 4.420 nan 0.000 0.221 360 P C 1.807 179.178 177.300 0.117 0.000 1.150 360 P CA 1.350 64.506 63.100 0.092 0.000 0.800 360 P CB -0.031 31.682 31.700 0.021 0.000 0.787 361 L N -1.437 119.850 121.223 0.108 0.000 2.610 361 L HA 0.042 4.388 4.340 0.009 0.000 0.232 361 L C 0.735 177.750 176.870 0.241 0.000 1.149 361 L CA 0.384 55.288 54.840 0.107 0.000 0.872 361 L CB -1.331 40.757 42.059 0.048 0.000 0.992 361 L HN 0.188 nan 8.230 nan 0.000 0.447 362 H N -0.670 118.481 119.070 0.135 0.000 2.862 362 H HA -0.125 4.437 4.556 0.010 0.000 0.290 362 H C 0.247 175.736 175.328 0.267 0.000 1.211 362 H CA -0.416 55.752 56.048 0.200 0.000 1.140 362 H CB -0.531 29.301 29.762 0.116 0.000 1.341 362 H HN 0.275 nan 8.280 nan 0.000 0.392 363 R N 0.432 121.151 120.500 0.365 0.000 2.543 363 R HA 0.590 4.936 4.340 0.009 0.000 0.268 363 R C 0.923 177.275 176.300 0.088 0.000 1.067 363 R CA 0.197 56.456 56.100 0.265 0.000 1.142 363 R CB 0.953 31.476 30.300 0.371 0.000 1.110 363 R HN 0.316 nan 8.270 nan 0.000 0.549 364 G N -1.158 107.490 108.800 -0.254 0.000 2.605 364 G HA2 0.491 4.457 3.960 0.009 0.000 0.296 364 G HA3 0.491 4.457 3.960 0.009 0.000 0.296 364 G C -1.359 173.044 174.900 -0.828 0.000 1.304 364 G CA -0.349 44.295 45.100 -0.759 0.000 0.941 364 G HN 0.594 nan 8.290 nan 0.000 0.475 365 C N 0.711 119.353 119.300 -1.098 0.000 2.561 365 C HA 0.836 5.302 4.460 0.009 0.000 0.319 365 C C -0.438 174.198 174.990 -0.591 0.000 1.198 365 C CA -0.721 57.826 59.018 -0.786 0.000 1.665 365 C CB 0.087 27.286 27.740 -0.902 0.000 2.258 365 C HN 0.615 nan 8.230 nan 0.000 0.493 366 L N 5.436 126.382 121.223 -0.463 0.000 2.329 366 L HA 0.586 4.931 4.340 0.009 0.000 0.279 366 L C -0.460 176.229 176.870 -0.302 0.000 1.014 366 L CA -0.459 54.117 54.840 -0.440 0.000 0.814 366 L CB 1.316 43.106 42.059 -0.448 0.000 1.257 366 L HN 0.503 nan 8.230 nan 0.000 0.424 367 L N 3.896 124.934 121.223 -0.307 0.000 2.307 367 L HA 0.471 4.817 4.340 0.009 0.000 0.282 367 L C -0.193 176.701 176.870 0.040 0.000 1.051 367 L CA -0.603 54.168 54.840 -0.115 0.000 0.804 367 L CB 1.882 43.886 42.059 -0.092 0.000 1.197 367 L HN 0.496 nan 8.230 nan 0.000 0.431 368 I N 2.755 123.359 120.570 0.057 0.000 2.278 368 I HA 0.094 4.270 4.170 0.009 0.000 0.296 368 I C 1.064 177.324 176.117 0.237 0.000 1.121 368 I CA 0.132 61.496 61.300 0.107 0.000 1.267 368 I CB 1.201 39.190 38.000 -0.019 0.000 1.447 368 I HN 0.793 nan 8.210 nan 0.000 0.509 369 A N 5.609 128.562 122.820 0.221 0.000 1.984 369 A HA 0.165 4.491 4.320 0.009 0.000 0.214 369 A C 0.732 178.419 177.584 0.171 0.000 1.173 369 A CA 0.756 52.907 52.037 0.189 0.000 0.673 369 A CB 0.177 19.191 19.000 0.023 0.000 0.830 369 A HN 0.671 nan 8.150 nan 0.000 0.453 370 E N -1.484 118.791 120.200 0.124 0.000 2.408 370 E HA 0.645 5.001 4.350 0.009 0.000 0.275 370 E C -1.353 175.291 176.600 0.073 0.000 0.935 370 E CA -0.603 55.843 56.400 0.076 0.000 0.775 370 E CB 1.860 31.586 29.700 0.044 0.000 1.277 370 E HN 0.243 nan 8.360 nan 0.000 0.455 371 M N 0.701 120.323 119.600 0.037 0.000 2.662 371 M HA 0.237 4.722 4.480 0.009 0.000 0.310 371 M C 0.666 176.969 176.300 0.005 0.000 1.204 371 M CA -0.652 54.668 55.300 0.033 0.000 0.891 371 M CB 2.057 34.677 32.600 0.034 0.000 1.732 371 M HN 0.641 nan 8.290 nan 0.000 0.467 372 S N -1.040 114.658 115.700 -0.002 0.000 2.558 372 S HA 0.060 4.536 4.470 0.009 0.000 0.217 372 S C 0.569 175.131 174.600 -0.064 0.000 0.975 372 S CA -0.163 58.019 58.200 -0.030 0.000 0.912 372 S CB -0.434 62.743 63.200 -0.039 0.000 0.776 372 S HN 0.705 nan 8.310 nan 0.000 0.526 373 S N 1.415 117.082 115.700 -0.056 0.000 2.616 373 S HA 0.487 4.962 4.470 0.009 0.000 0.277 373 S C -0.103 174.460 174.600 -0.062 0.000 1.234 373 S CA -0.686 57.471 58.200 -0.070 0.000 1.028 373 S CB 0.740 63.905 63.200 -0.058 0.000 0.988 373 S HN 0.202 nan 8.310 nan 0.000 0.522 374 T N 2.033 116.549 114.554 -0.064 0.000 2.902 374 T HA 0.467 4.823 4.350 0.009 0.000 0.301 374 T C 1.447 176.117 174.700 -0.050 0.000 1.012 374 T CA 0.822 62.891 62.100 -0.052 0.000 1.151 374 T CB 0.049 68.888 68.868 -0.048 0.000 0.946 374 T HN 1.568 nan 8.240 nan 0.000 0.542 375 G N 2.626 111.397 108.800 -0.048 0.000 2.157 375 G HA2 -0.282 3.684 3.960 0.009 0.000 0.248 375 G HA3 -0.282 3.684 3.960 0.009 0.000 0.248 375 G C 0.418 175.277 174.900 -0.067 0.000 0.979 375 G CA 0.173 45.242 45.100 -0.052 0.000 0.650 375 G HN 1.037 nan 8.290 nan 0.000 0.529 376 S N -0.301 115.356 115.700 -0.071 0.000 2.563 376 S HA 0.330 4.806 4.470 0.009 0.000 0.294 376 S C 1.641 176.164 174.600 -0.128 0.000 1.279 376 S CA 0.220 58.362 58.200 -0.096 0.000 1.069 376 S CB 0.281 63.434 63.200 -0.078 0.000 0.828 376 S HN 0.554 nan 8.310 nan 0.000 0.497 377 L N 3.842 124.946 121.223 -0.197 0.000 2.592 377 L HA 0.261 4.607 4.340 0.009 0.000 0.227 377 L C 1.426 178.043 176.870 -0.422 0.000 1.127 377 L CA -0.011 54.680 54.840 -0.248 0.000 0.884 377 L CB -0.429 41.487 42.059 -0.238 0.000 1.065 377 L HN 0.760 nan 8.230 nan 0.000 0.457 378 A N 1.265 123.828 122.820 -0.429 0.000 3.056 378 A HA 0.438 4.764 4.320 0.009 0.000 0.274 378 A C 0.504 178.031 177.584 -0.094 0.000 1.661 378 A CA -0.044 51.715 52.037 -0.463 0.000 1.363 378 A CB -0.816 18.048 19.000 -0.227 0.000 1.139 378 A HN 0.330 nan 8.150 nan 0.000 0.598 379 T N -3.054 111.475 114.554 -0.042 0.000 2.841 379 T HA 0.768 5.123 4.350 0.009 0.000 0.296 379 T C 0.781 175.524 174.700 0.072 0.000 1.166 379 T CA 0.212 62.323 62.100 0.019 0.000 1.007 379 T CB 1.143 70.001 68.868 -0.017 0.000 1.253 379 T HN 2.026 nan 8.240 nan 0.000 0.511 380 G N 1.527 110.356 108.800 0.048 0.000 2.622 380 G HA2 -0.333 3.632 3.960 0.009 0.000 0.307 380 G HA3 -0.333 3.632 3.960 0.009 0.000 0.307 380 G C 0.515 175.456 174.900 0.068 0.000 1.226 380 G CA 0.924 46.053 45.100 0.048 0.000 0.997 380 G HN 0.839 nan 8.290 nan 0.000 0.551 381 D N -0.658 119.785 120.400 0.071 0.000 2.218 381 D HA -0.017 4.629 4.640 0.009 0.000 0.204 381 D C 1.847 178.198 176.300 0.085 0.000 0.976 381 D CA 1.603 55.639 54.000 0.061 0.000 0.853 381 D CB -0.214 40.616 40.800 0.050 0.000 0.939 381 D HN 0.467 nan 8.370 nan 0.000 0.481 382 Y N 1.527 121.830 120.300 0.004 0.000 2.114 382 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 382 Y C 2.354 178.260 175.900 0.010 0.000 1.143 382 Y CA 1.982 60.088 58.100 0.011 0.000 1.135 382 Y CB -0.286 38.180 38.460 0.010 0.000 0.980 382 Y HN -0.097 nan 8.280 nan 0.000 0.499 383 T N 0.689 115.394 114.554 0.251 0.000 2.720 383 T HA -0.198 4.158 4.350 0.009 0.000 0.268 383 T C 1.831 176.536 174.700 0.008 0.000 1.037 383 T CA 1.793 63.966 62.100 0.122 0.000 1.144 383 T CB -0.278 68.632 68.868 0.069 0.000 0.864 383 T HN 0.344 nan 8.240 nan 0.000 0.444 384 R N 0.972 121.477 120.500 0.009 0.000 2.096 384 R HA 0.007 4.353 4.340 0.009 0.000 0.235 384 R C 2.842 179.131 176.300 -0.018 0.000 1.127 384 R CA 1.253 57.346 56.100 -0.011 0.000 0.968 384 R CB -0.510 29.792 30.300 0.004 0.000 0.861 384 R HN 0.388 nan 8.270 nan 0.000 0.440 385 A N 1.400 124.194 122.820 -0.044 0.000 1.902 385 A HA -0.128 4.198 4.320 0.009 0.000 0.217 385 A C 2.410 179.956 177.584 -0.063 0.000 1.181 385 A CA 1.684 53.677 52.037 -0.074 0.000 0.623 385 A CB -0.651 18.257 19.000 -0.153 0.000 0.818 385 A HN 0.394 nan 8.150 nan 0.000 0.443 386 A N -0.512 122.260 122.820 -0.079 0.000 1.908 386 A HA -0.052 4.274 4.320 0.009 0.000 0.218 386 A C 2.246 179.909 177.584 0.131 0.000 1.181 386 A CA 1.966 54.010 52.037 0.012 0.000 0.627 386 A CB -1.014 18.023 19.000 0.062 0.000 0.818 386 A HN 0.427 nan 8.150 nan 0.000 0.445 387 V N -0.047 119.899 119.914 0.052 0.000 2.295 387 V HA -0.272 3.854 4.120 0.009 0.000 0.246 387 V C 2.631 178.808 176.094 0.138 0.000 1.049 387 V CA 2.201 64.551 62.300 0.083 0.000 1.024 387 V CB -0.849 30.923 31.823 -0.086 0.000 0.648 387 V HN 0.515 nan 8.190 nan 0.000 0.447 388 R N -0.667 119.884 120.500 0.084 0.000 2.083 388 R HA -0.210 4.136 4.340 0.009 0.000 0.237 388 R C 2.364 178.733 176.300 0.114 0.000 1.137 388 R CA 2.129 58.283 56.100 0.090 0.000 0.951 388 R CB -0.436 29.896 30.300 0.054 0.000 0.851 388 R HN 0.476 nan 8.270 nan 0.000 0.434 389 M N 0.177 119.840 119.600 0.105 0.000 2.159 389 M HA -0.148 4.338 4.480 0.009 0.000 0.263 389 M C 2.217 178.635 176.300 0.197 0.000 1.063 389 M CA 1.829 57.224 55.300 0.158 0.000 1.110 389 M CB -0.087 32.552 32.600 0.064 0.000 1.374 389 M HN 0.223 nan 8.290 nan 0.000 0.411 390 A N 0.371 123.238 122.820 0.079 0.000 1.877 390 A HA -0.214 4.112 4.320 0.009 0.000 0.216 390 A C 1.804 179.494 177.584 0.177 0.000 1.186 390 A CA 2.056 54.049 52.037 -0.073 0.000 0.620 390 A CB -0.842 17.826 19.000 -0.552 0.000 0.822 390 A HN 0.678 nan 8.150 nan 0.000 0.443 391 E N -0.281 120.079 120.200 0.265 0.000 2.110 391 E HA -0.193 4.163 4.350 0.009 0.000 0.193 391 E C 1.822 178.520 176.600 0.165 0.000 0.988 391 E CA 1.355 57.953 56.400 0.331 0.000 0.804 391 E CB -0.170 29.687 29.700 0.263 0.000 0.745 391 E HN 0.743 nan 8.360 nan 0.000 0.458 392 E N -0.328 119.927 120.200 0.090 0.000 2.427 392 E HA -0.071 4.284 4.350 0.009 0.000 0.196 392 E C 0.215 176.596 176.600 -0.365 0.000 1.028 392 E CA 0.544 56.879 56.400 -0.108 0.000 0.864 392 E CB 0.168 29.794 29.700 -0.123 0.000 0.813 392 E HN 0.355 nan 8.360 nan 0.000 0.514 393 H N -1.252 117.872 119.070 0.090 0.000 2.587 393 H HA 0.111 4.672 4.556 0.008 0.000 0.245 393 H C 0.936 176.340 175.328 0.127 0.000 1.238 393 H CA -0.081 56.024 56.048 0.096 0.000 0.963 393 H CB 0.603 30.415 29.762 0.084 0.000 1.904 393 H HN 0.024 nan 8.280 nan 0.000 0.584 394 S N 0.091 115.903 115.700 0.187 0.000 2.555 394 S HA -0.155 4.320 4.470 0.009 0.000 0.230 394 S C 1.782 176.492 174.600 0.183 0.000 0.978 394 S CA 0.601 58.922 58.200 0.201 0.000 0.934 394 S CB 0.138 63.425 63.200 0.146 0.000 0.766 394 S HN 0.611 nan 8.310 nan 0.000 0.533 395 E N 0.201 120.512 120.200 0.184 0.000 2.338 395 E HA -0.103 4.253 4.350 0.009 0.000 0.197 395 E C 1.183 178.022 176.600 0.398 0.000 1.007 395 E CA 0.751 57.279 56.400 0.212 0.000 0.849 395 E CB -0.360 29.422 29.700 0.138 0.000 0.774 395 E HN 0.677 nan 8.360 nan 0.000 0.506 396 F N 0.599 120.635 119.950 0.143 0.000 2.671 396 F HA 0.214 4.746 4.527 0.009 0.000 0.303 396 F C 0.253 175.990 175.800 -0.104 0.000 0.935 396 F CA -0.285 57.741 58.000 0.044 0.000 1.136 396 F CB 0.801 39.824 39.000 0.039 0.000 0.929 396 F HN -0.288 nan 8.300 nan 0.000 0.659 397 V N 3.591 123.431 119.914 -0.123 0.000 2.455 397 V HA 0.160 4.286 4.120 0.009 0.000 0.273 397 V C 1.115 177.073 176.094 -0.227 0.000 1.045 397 V CA 0.425 62.541 62.300 -0.307 0.000 0.976 397 V CB 0.811 32.504 31.823 -0.217 0.000 0.993 397 V HN 0.230 nan 8.190 nan 0.000 0.475 398 V N 2.093 121.778 119.914 -0.382 0.000 3.528 398 V HA 0.826 4.952 4.120 0.009 0.000 0.294 398 V C 0.662 176.623 176.094 -0.221 0.000 1.404 398 V CA 0.847 63.013 62.300 -0.223 0.000 1.065 398 V CB -0.161 31.462 31.823 -0.334 0.000 0.904 398 V HN 1.090 nan 8.190 nan 0.000 0.435 399 G N 0.048 108.485 108.800 -0.605 0.000 2.368 399 G HA2 0.391 4.357 3.960 0.009 0.000 0.269 399 G HA3 0.391 4.357 3.960 0.009 0.000 0.269 399 G C -1.707 172.482 174.900 -1.185 0.000 1.291 399 G CA -0.481 44.078 45.100 -0.902 0.000 0.903 399 G HN 0.202 nan 8.290 nan 0.000 0.483 400 F N -0.225 119.507 119.950 -0.364 0.000 2.588 400 F HA 0.696 5.230 4.527 0.013 0.000 0.314 400 F C 0.005 175.723 175.800 -0.137 0.000 1.069 400 F CA -1.089 56.762 58.000 -0.248 0.000 0.931 400 F CB 2.039 40.914 39.000 -0.208 0.000 1.260 400 F HN 0.200 nan 8.300 nan 0.000 0.465 401 I N 2.549 123.190 120.570 0.119 0.000 2.325 401 I HA 0.468 4.643 4.170 0.009 0.000 0.291 401 I C -0.003 176.208 176.117 0.157 0.000 1.019 401 I CA -0.080 61.291 61.300 0.117 0.000 1.302 401 I CB 0.362 38.417 38.000 0.092 0.000 1.401 401 I HN 0.714 nan 8.210 nan 0.000 0.485 402 S N 3.084 118.876 115.700 0.154 0.000 2.615 402 S HA 0.611 5.086 4.470 0.009 0.000 0.269 402 S C 0.332 174.992 174.600 0.099 0.000 1.161 402 S CA -0.272 58.002 58.200 0.124 0.000 0.817 402 S CB 1.465 64.746 63.200 0.134 0.000 1.131 402 S HN 0.626 nan 8.310 nan 0.000 0.467 403 G N 0.135 108.972 108.800 0.062 0.000 2.838 403 G HA2 0.463 4.429 3.960 0.009 0.000 0.210 403 G HA3 0.463 4.429 3.960 0.009 0.000 0.210 403 G C 0.359 175.279 174.900 0.032 0.000 1.153 403 G CA 0.533 45.662 45.100 0.048 0.000 0.778 403 G HN 1.571 nan 8.290 nan 0.000 0.539 404 S N -1.500 114.207 115.700 0.012 0.000 2.643 404 S HA 0.514 4.990 4.470 0.009 0.000 0.270 404 S C -0.709 173.804 174.600 -0.144 0.000 1.166 404 S CA -0.956 57.218 58.200 -0.043 0.000 0.815 404 S CB 1.681 64.855 63.200 -0.044 0.000 1.139 404 S HN 0.168 nan 8.310 nan 0.000 0.472 405 R N 0.512 120.842 120.500 -0.283 0.000 2.480 405 R HA 0.279 4.625 4.340 0.009 0.000 0.303 405 R C 0.974 177.092 176.300 -0.304 0.000 0.985 405 R CA 0.597 56.336 56.100 -0.602 0.000 1.051 405 R CB 0.195 30.259 30.300 -0.395 0.000 0.935 405 R HN 0.758 nan 8.270 nan 0.000 0.410 406 V N 0.034 119.841 119.914 -0.178 0.000 3.645 406 V HA 0.246 4.372 4.120 0.009 0.000 0.275 406 V C 0.240 176.290 176.094 -0.073 0.000 1.356 406 V CA 0.268 62.490 62.300 -0.131 0.000 1.051 406 V CB 0.874 32.517 31.823 -0.301 0.000 0.828 406 V HN 0.502 nan 8.190 nan 0.000 0.441 407 S N 0.002 115.790 115.700 0.148 0.000 2.536 407 S HA 0.635 5.111 4.470 0.009 0.000 0.287 407 S C 0.235 174.999 174.600 0.272 0.000 1.101 407 S CA -0.682 57.657 58.200 0.232 0.000 0.950 407 S CB 1.963 65.438 63.200 0.459 0.000 1.056 407 S HN 0.173 nan 8.310 nan 0.000 0.481 408 M N 2.430 122.144 119.600 0.190 0.000 2.495 408 M HA 0.174 4.659 4.480 0.009 0.000 0.237 408 M C 0.041 176.432 176.300 0.152 0.000 1.131 408 M CA 0.405 55.791 55.300 0.142 0.000 1.032 408 M CB -0.646 32.001 32.600 0.079 0.000 1.513 408 M HN 0.516 nan 8.290 nan 0.000 0.488 409 K N 2.601 123.120 120.400 0.198 0.000 2.349 409 K HA 0.101 4.426 4.320 0.009 0.000 0.289 409 K C -1.571 175.079 176.600 0.084 0.000 1.064 409 K CA -1.094 55.242 56.287 0.082 0.000 0.947 409 K CB 0.787 33.268 32.500 -0.033 0.000 1.007 409 K HN -0.024 nan 8.250 nan 0.000 0.478 410 P HA -0.046 nan 4.420 nan 0.000 0.245 410 P C -0.026 177.299 177.300 0.041 0.000 1.212 410 P CA 0.722 63.872 63.100 0.083 0.000 0.774 410 P CB 0.444 32.181 31.700 0.062 0.000 0.999 411 E N -0.480 119.663 120.200 -0.095 0.000 2.347 411 E HA 0.025 4.381 4.350 0.009 0.000 0.196 411 E C 0.363 176.897 176.600 -0.111 0.000 1.008 411 E CA 0.446 56.754 56.400 -0.153 0.000 0.852 411 E CB -0.538 28.976 29.700 -0.309 0.000 0.783 411 E HN 0.373 nan 8.360 nan 0.000 0.505 412 F N 0.690 120.652 119.950 0.020 0.000 2.404 412 F HA 0.272 4.806 4.527 0.011 0.000 0.345 412 F C 0.402 176.153 175.800 -0.082 0.000 1.110 412 F CA -1.126 56.829 58.000 -0.075 0.000 1.130 412 F CB 0.736 39.722 39.000 -0.024 0.000 1.129 412 F HN -0.207 nan 8.300 nan 0.000 0.500 413 L N 3.493 124.742 121.223 0.044 0.000 2.395 413 L HA 0.288 4.634 4.340 0.009 0.000 0.269 413 L C -0.758 176.034 176.870 -0.130 0.000 1.133 413 L CA -0.432 54.405 54.840 -0.006 0.000 0.812 413 L CB 0.618 42.632 42.059 -0.076 0.000 1.125 413 L HN 0.566 nan 8.230 nan 0.000 0.452 414 H N 2.561 121.720 119.070 0.148 0.000 2.589 414 H HA 0.548 5.109 4.556 0.008 0.000 0.335 414 H C -1.120 174.259 175.328 0.086 0.000 1.019 414 H CA -0.490 55.649 56.048 0.153 0.000 1.213 414 H CB 1.426 31.285 29.762 0.162 0.000 1.472 414 H HN 0.235 nan 8.280 nan 0.000 0.508 415 L N 2.875 124.187 121.223 0.149 0.000 2.341 415 L HA 0.500 4.845 4.340 0.009 0.000 0.278 415 L C -0.079 176.867 176.870 0.127 0.000 1.005 415 L CA -0.249 54.651 54.840 0.100 0.000 0.818 415 L CB 2.018 44.092 42.059 0.024 0.000 1.259 415 L HN 0.627 nan 8.230 nan 0.000 0.418 416 T N 4.249 118.875 114.554 0.120 0.000 2.864 416 T HA 0.516 4.872 4.350 0.009 0.000 0.299 416 T C -2.623 172.139 174.700 0.104 0.000 1.011 416 T CA -1.032 61.136 62.100 0.113 0.000 0.975 416 T CB 1.840 70.774 68.868 0.110 0.000 0.962 416 T HN 0.294 nan 8.240 nan 0.000 0.448 417 P HA 0.486 nan 4.420 nan 0.000 0.284 417 P C 0.443 177.799 177.300 0.093 0.000 1.292 417 P CA -0.188 62.966 63.100 0.089 0.000 0.800 417 P CB 0.587 32.332 31.700 0.076 0.000 1.188 418 G N -1.589 107.280 108.800 0.115 0.000 2.326 418 G HA2 -0.086 3.879 3.960 0.009 0.000 0.286 418 G HA3 -0.086 3.879 3.960 0.009 0.000 0.286 418 G C -0.514 174.576 174.900 0.315 0.000 1.096 418 G CA -0.188 44.991 45.100 0.131 0.000 1.003 418 G HN 0.465 nan 8.290 nan 0.000 0.503 419 V N 0.616 120.742 119.914 0.353 0.000 2.487 419 V HA 0.734 4.860 4.120 0.009 0.000 0.298 419 V C 0.178 176.369 176.094 0.163 0.000 1.028 419 V CA -0.510 61.947 62.300 0.260 0.000 0.860 419 V CB 1.820 33.745 31.823 0.169 0.000 0.991 419 V HN 0.571 nan 8.190 nan 0.000 0.427 420 Q N 2.435 122.316 119.800 0.136 0.000 2.462 420 Q HA 0.507 4.853 4.340 0.009 0.000 0.285 420 Q C 0.354 176.438 176.000 0.140 0.000 1.035 420 Q CA -0.873 54.976 55.803 0.077 0.000 0.799 420 Q CB 3.009 31.509 28.738 -0.396 0.000 1.452 420 Q HN 0.543 nan 8.270 nan 0.000 0.404 421 L N 0.213 121.490 121.223 0.090 0.000 2.056 421 L HA -0.077 4.268 4.340 0.009 0.000 0.207 421 L C 0.610 177.467 176.870 -0.021 0.000 1.078 421 L CA 1.202 56.003 54.840 -0.064 0.000 0.749 421 L CB -0.092 41.828 42.059 -0.232 0.000 0.901 421 L HN 0.502 nan 8.230 nan 0.000 0.433 422 E N 0.397 120.586 120.200 -0.018 0.000 2.318 422 E HA 0.409 4.764 4.350 0.009 0.000 0.265 422 E C -0.239 176.379 176.600 0.031 0.000 1.069 422 E CA -0.224 56.174 56.400 -0.005 0.000 0.893 422 E CB 1.260 30.949 29.700 -0.017 0.000 1.076 422 E HN 0.090 nan 8.360 nan 0.000 0.414 423 A N 0.633 123.483 122.820 0.049 0.000 2.322 423 A HA 0.667 4.993 4.320 0.009 0.000 0.269 423 A C 0.618 178.273 177.584 0.117 0.000 1.094 423 A CA 0.686 52.775 52.037 0.087 0.000 0.807 423 A CB 0.576 19.613 19.000 0.061 0.000 1.047 423 A HN 0.686 nan 8.150 nan 0.000 0.487 424 G N -0.831 108.074 108.800 0.176 0.000 2.288 424 G HA2 0.574 4.539 3.960 0.009 0.000 0.227 424 G HA3 0.574 4.539 3.960 0.009 0.000 0.227 424 G C -0.118 174.922 174.900 0.233 0.000 1.339 424 G CA 0.177 45.383 45.100 0.176 0.000 1.057 424 G HN 2.270 nan 8.290 nan 0.000 0.470 425 G N -0.856 108.080 108.800 0.227 0.000 2.561 425 G HA2 0.715 4.680 3.960 0.009 0.000 0.310 425 G HA3 0.715 4.680 3.960 0.009 0.000 0.310 425 G C -1.529 173.455 174.900 0.140 0.000 1.292 425 G CA 1.007 46.142 45.100 0.058 0.000 0.811 425 G HN 1.442 nan 8.290 nan 0.000 0.482 426 D N -2.020 118.397 120.400 0.027 0.000 2.650 426 D HA 0.303 4.948 4.640 0.009 0.000 0.255 426 D C 0.678 176.987 176.300 0.015 0.000 1.135 426 D CA -0.541 53.495 54.000 0.059 0.000 1.099 426 D CB 0.525 41.365 40.800 0.067 0.000 1.273 426 D HN 0.352 nan 8.370 nan 0.000 0.628 427 N N -0.646 118.063 118.700 0.015 0.000 2.398 427 N HA 0.011 4.757 4.740 0.009 0.000 0.188 427 N C 0.284 175.789 175.510 -0.010 0.000 1.122 427 N CA 0.102 53.154 53.050 0.003 0.000 0.866 427 N CB -0.041 38.451 38.487 0.007 0.000 0.970 427 N HN 0.442 nan 8.380 nan 0.000 0.462 428 L N -0.545 120.667 121.223 -0.018 0.000 3.255 428 L HA 0.428 4.774 4.340 0.009 0.000 0.293 428 L C 0.852 177.697 176.870 -0.042 0.000 1.302 428 L CA -0.124 54.700 54.840 -0.027 0.000 0.977 428 L CB 0.504 42.549 42.059 -0.023 0.000 1.390 428 L HN 0.250 nan 8.230 nan 0.000 0.588 429 G N -0.197 108.573 108.800 -0.051 0.000 2.195 429 G HA2 -0.317 3.649 3.960 0.009 0.000 0.246 429 G HA3 -0.317 3.649 3.960 0.009 0.000 0.246 429 G C 0.239 175.077 174.900 -0.104 0.000 0.984 429 G CA 0.033 45.094 45.100 -0.066 0.000 0.633 429 G HN 0.388 nan 8.290 nan 0.000 0.525 430 Q N 1.177 120.892 119.800 -0.141 0.000 2.352 430 Q HA 0.599 4.944 4.340 0.009 0.000 0.260 430 Q C 0.262 176.044 176.000 -0.363 0.000 0.976 430 Q CA 0.523 56.167 55.803 -0.264 0.000 0.881 430 Q CB 0.351 28.898 28.738 -0.318 0.000 1.235 430 Q HN 0.584 nan 8.270 nan 0.000 0.419 431 Q N 2.613 122.173 119.800 -0.400 0.000 2.365 431 Q HA 0.441 4.787 4.340 0.009 0.000 0.269 431 Q C -1.323 174.420 176.000 -0.427 0.000 1.061 431 Q CA -0.756 54.848 55.803 -0.331 0.000 0.816 431 Q CB 1.733 30.388 28.738 -0.140 0.000 1.325 431 Q HN 0.583 nan 8.270 nan 0.000 0.446 432 Y N 0.541 120.857 120.300 0.026 0.000 2.429 432 Y HA 0.438 4.995 4.550 0.011 0.000 0.342 432 Y C 0.107 176.031 175.900 0.040 0.000 1.004 432 Y CA -0.794 57.328 58.100 0.038 0.000 1.075 432 Y CB 1.642 40.129 38.460 0.046 0.000 1.214 432 Y HN 0.504 nan 8.280 nan 0.000 0.455 433 N N 0.120 118.956 118.700 0.227 0.000 2.312 433 N HA 0.352 5.098 4.740 0.009 0.000 0.296 433 N C -1.018 174.583 175.510 0.151 0.000 1.193 433 N CA -0.593 52.545 53.050 0.148 0.000 0.773 433 N CB 2.240 40.787 38.487 0.101 0.000 1.435 433 N HN 0.660 nan 8.380 nan 0.000 0.484 434 S N 0.379 116.144 115.700 0.109 0.000 2.593 434 S HA 0.265 4.741 4.470 0.009 0.000 0.269 434 S C -1.769 172.896 174.600 0.108 0.000 1.334 434 S CA -0.753 57.506 58.200 0.098 0.000 1.015 434 S CB 1.478 64.712 63.200 0.056 0.000 0.912 434 S HN 0.289 nan 8.310 nan 0.000 0.541 435 P HA -0.170 nan 4.420 nan 0.000 0.215 435 P C 1.712 179.069 177.300 0.095 0.000 1.157 435 P CA 1.377 64.554 63.100 0.129 0.000 0.874 435 P CB -0.010 31.774 31.700 0.139 0.000 0.790 436 Q N -0.312 119.528 119.800 0.066 0.000 2.096 436 Q HA -0.267 4.078 4.340 0.009 0.000 0.204 436 Q C 2.237 178.264 176.000 0.044 0.000 0.982 436 Q CA 1.808 57.640 55.803 0.048 0.000 0.850 436 Q CB -0.332 28.424 28.738 0.029 0.000 0.901 436 Q HN 0.077 nan 8.270 nan 0.000 0.422 437 E N -0.574 119.654 120.200 0.047 0.000 2.051 437 E HA -0.151 4.204 4.350 0.009 0.000 0.192 437 E C 1.782 178.410 176.600 0.046 0.000 0.991 437 E CA 1.652 58.077 56.400 0.041 0.000 0.799 437 E CB -0.205 29.522 29.700 0.045 0.000 0.748 437 E HN 0.244 nan 8.360 nan 0.000 0.449 438 V N 0.482 120.436 119.914 0.066 0.000 2.407 438 V HA -0.145 3.980 4.120 0.009 0.000 0.245 438 V C 2.181 178.317 176.094 0.070 0.000 1.041 438 V CA 1.246 63.588 62.300 0.069 0.000 1.040 438 V CB -0.283 31.596 31.823 0.093 0.000 0.671 438 V HN 0.323 nan 8.190 nan 0.000 0.455 439 I N 0.548 121.170 120.570 0.087 0.000 2.339 439 I HA 0.039 4.215 4.170 0.009 0.000 0.245 439 I C 2.512 178.669 176.117 0.066 0.000 1.096 439 I CA 1.765 63.127 61.300 0.103 0.000 1.408 439 I CB -1.797 36.287 38.000 0.140 0.000 1.092 439 I HN 0.330 nan 8.210 nan 0.000 0.423 440 G N 1.087 109.915 108.800 0.046 0.000 2.424 440 G HA2 -0.180 3.785 3.960 0.009 0.000 0.214 440 G HA3 -0.180 3.785 3.960 0.009 0.000 0.214 440 G C 1.673 176.574 174.900 0.001 0.000 1.202 440 G CA 0.508 45.617 45.100 0.014 0.000 0.793 440 G HN 0.208 nan 8.290 nan 0.000 0.534 441 K N 0.145 120.549 120.400 0.007 0.000 2.137 441 K HA 0.219 4.545 4.320 0.009 0.000 0.202 441 K C 2.367 178.963 176.600 -0.006 0.000 1.052 441 K CA 0.480 56.766 56.287 -0.002 0.000 0.961 441 K CB -0.083 32.419 32.500 0.003 0.000 0.741 441 K HN 0.156 nan 8.250 nan 0.000 0.452 442 R N -0.577 119.923 120.500 0.000 0.000 2.312 442 R HA 0.165 4.510 4.340 0.009 0.000 0.205 442 R C 0.466 176.744 176.300 -0.037 0.000 0.904 442 R CA 0.596 56.688 56.100 -0.014 0.000 1.052 442 R CB 0.457 30.757 30.300 -0.000 0.000 1.014 442 R HN 0.345 nan 8.270 nan 0.000 0.503 443 G N 1.183 109.972 108.800 -0.019 0.000 2.143 443 G HA2 -0.307 3.659 3.960 0.009 0.000 0.248 443 G HA3 -0.307 3.659 3.960 0.009 0.000 0.248 443 G C 0.176 175.063 174.900 -0.022 0.000 0.991 443 G CA 0.540 45.624 45.100 -0.028 0.000 0.689 443 G HN 0.350 nan 8.290 nan 0.000 0.522 444 S N -0.868 114.845 115.700 0.021 0.000 2.608 444 S HA 0.460 4.935 4.470 0.009 0.000 0.261 444 S C 1.248 175.958 174.600 0.183 0.000 1.314 444 S CA 0.372 58.626 58.200 0.091 0.000 0.992 444 S CB 0.628 63.894 63.200 0.110 0.000 0.935 444 S HN 0.232 nan 8.310 nan 0.000 0.564 445 D N 0.611 121.157 120.400 0.244 0.000 2.338 445 D HA 0.296 4.941 4.640 0.009 0.000 0.224 445 D C 0.004 176.409 176.300 0.175 0.000 0.967 445 D CA 0.834 55.007 54.000 0.288 0.000 0.896 445 D CB 0.257 41.223 40.800 0.277 0.000 1.028 445 D HN 0.394 nan 8.370 nan 0.000 0.493 446 I N 1.547 122.186 120.570 0.116 0.000 2.582 446 I HA 0.262 4.438 4.170 0.009 0.000 0.292 446 I C -0.448 175.726 176.117 0.095 0.000 1.066 446 I CA -1.041 60.298 61.300 0.065 0.000 1.053 446 I CB 2.848 40.846 38.000 -0.003 0.000 1.241 446 I HN -0.175 nan 8.210 nan 0.000 0.421 447 I N 3.888 124.518 120.570 0.099 0.000 2.385 447 I HA 0.570 4.745 4.170 0.009 0.000 0.294 447 I C -0.769 175.385 176.117 0.062 0.000 0.988 447 I CA -0.416 60.943 61.300 0.099 0.000 1.265 447 I CB 1.231 39.309 38.000 0.130 0.000 1.388 447 I HN 0.375 nan 8.210 nan 0.000 0.480 448 I N 6.408 127.013 120.570 0.059 0.000 2.339 448 I HA 0.421 4.597 4.170 0.009 0.000 0.290 448 I C -0.673 175.433 176.117 -0.018 0.000 0.994 448 I CA -0.743 60.574 61.300 0.029 0.000 1.191 448 I CB 1.765 39.805 38.000 0.066 0.000 1.343 448 I HN 0.383 nan 8.210 nan 0.000 0.458 449 V N 5.797 125.649 119.914 -0.102 0.000 2.525 449 V HA 0.541 4.666 4.120 0.009 0.000 0.299 449 V C 0.530 176.508 176.094 -0.193 0.000 1.034 449 V CA -0.340 61.828 62.300 -0.220 0.000 0.863 449 V CB 1.319 32.823 31.823 -0.532 0.000 0.999 449 V HN 0.935 nan 8.190 nan 0.000 0.423 450 G N 3.234 111.955 108.800 -0.131 0.000 2.606 450 G HA2 0.116 4.081 3.960 0.009 0.000 0.213 450 G HA3 0.116 4.081 3.960 0.009 0.000 0.213 450 G C 1.071 175.905 174.900 -0.111 0.000 2.020 450 G CA -0.149 44.895 45.100 -0.093 0.000 0.814 450 G HN 0.544 nan 8.290 nan 0.000 0.685 451 R N 0.294 120.758 120.500 -0.060 0.000 2.139 451 R HA -0.078 4.268 4.340 0.009 0.000 0.243 451 R C 2.644 178.881 176.300 -0.105 0.000 1.145 451 R CA 1.196 57.260 56.100 -0.059 0.000 0.976 451 R CB -0.589 29.706 30.300 -0.009 0.000 0.866 451 R HN 0.410 nan 8.270 nan 0.000 0.449 452 G N 0.581 109.268 108.800 -0.188 0.000 2.475 452 G HA2 -0.245 3.721 3.960 0.009 0.000 0.220 452 G HA3 -0.245 3.721 3.960 0.009 0.000 0.220 452 G C 1.331 176.189 174.900 -0.069 0.000 1.125 452 G CA 0.916 45.928 45.100 -0.146 0.000 0.755 452 G HN 0.250 nan 8.290 nan 0.000 0.565 453 I N -0.101 120.360 120.570 -0.181 0.000 2.899 453 I HA 0.112 4.288 4.170 0.009 0.000 0.257 453 I C 2.258 178.342 176.117 -0.055 0.000 1.115 453 I CA -0.089 61.158 61.300 -0.090 0.000 1.451 453 I CB 0.036 37.943 38.000 -0.155 0.000 1.251 453 I HN -0.034 nan 8.210 nan 0.000 0.456 454 I N 0.721 121.247 120.570 -0.072 0.000 2.361 454 I HA -0.184 3.992 4.170 0.009 0.000 0.251 454 I C 2.204 178.303 176.117 -0.030 0.000 1.133 454 I CA 1.485 62.756 61.300 -0.049 0.000 1.413 454 I CB -1.032 36.939 38.000 -0.048 0.000 1.073 454 I HN 0.134 nan 8.210 nan 0.000 0.424 455 S N 0.689 116.374 115.700 -0.026 0.000 2.562 455 S HA 0.220 4.695 4.470 0.009 0.000 0.221 455 S C 1.125 175.721 174.600 -0.007 0.000 0.975 455 S CA 0.002 58.194 58.200 -0.014 0.000 0.918 455 S CB -0.185 63.007 63.200 -0.013 0.000 0.772 455 S HN 0.424 nan 8.310 nan 0.000 0.531 456 A N 1.130 123.949 122.820 -0.003 0.000 2.386 456 A HA 0.706 5.032 4.320 0.009 0.000 0.248 456 A C 1.544 179.128 177.584 -0.000 0.000 1.082 456 A CA 0.167 52.208 52.037 0.006 0.000 0.789 456 A CB 0.001 19.013 19.000 0.020 0.000 1.025 456 A HN 0.310 nan 8.150 nan 0.000 0.490 457 A N 0.769 123.590 122.820 0.001 0.000 1.865 457 A HA -0.060 4.266 4.320 0.009 0.000 0.217 457 A C 1.022 178.604 177.584 -0.003 0.000 1.191 457 A CA 2.009 54.045 52.037 -0.002 0.000 0.623 457 A CB -0.341 18.659 19.000 -0.001 0.000 0.826 457 A HN 0.792 nan 8.150 nan 0.000 0.444 458 D N -1.580 118.819 120.400 -0.001 0.000 2.454 458 D HA 0.446 5.092 4.640 0.009 0.000 0.225 458 D C 0.839 177.139 176.300 -0.000 0.000 1.081 458 D CA -0.413 53.585 54.000 -0.003 0.000 0.864 458 D CB 0.784 41.583 40.800 -0.002 0.000 1.040 458 D HN 0.032 nan 8.370 nan 0.000 0.517 459 R N 2.122 122.616 120.500 -0.008 0.000 2.148 459 R HA -0.009 4.336 4.340 0.009 0.000 0.227 459 R C 1.720 178.013 176.300 -0.012 0.000 1.103 459 R CA 0.433 56.526 56.100 -0.012 0.000 0.983 459 R CB -0.237 30.046 30.300 -0.028 0.000 0.874 459 R HN 0.393 nan 8.270 nan 0.000 0.451 460 L N 1.116 122.329 121.223 -0.017 0.000 2.027 460 L HA -0.106 4.240 4.340 0.009 0.000 0.206 460 L C 2.070 178.938 176.870 -0.003 0.000 1.074 460 L CA 1.921 56.748 54.840 -0.020 0.000 0.745 460 L CB -0.739 41.304 42.059 -0.027 0.000 0.898 460 L HN 0.268 nan 8.230 nan 0.000 0.433 461 E N -0.368 119.834 120.200 0.002 0.000 2.085 461 E HA -0.267 4.089 4.350 0.009 0.000 0.194 461 E C 1.987 178.605 176.600 0.029 0.000 0.994 461 E CA 1.412 57.818 56.400 0.009 0.000 0.801 461 E CB -0.124 29.578 29.700 0.004 0.000 0.743 461 E HN 0.587 nan 8.360 nan 0.000 0.453 462 A N 1.436 124.286 122.820 0.049 0.000 1.877 462 A HA -0.110 4.216 4.320 0.009 0.000 0.216 462 A C 2.466 180.171 177.584 0.200 0.000 1.186 462 A CA 2.108 54.217 52.037 0.120 0.000 0.620 462 A CB -0.883 18.194 19.000 0.128 0.000 0.822 462 A HN 0.435 nan 8.150 nan 0.000 0.443 463 A N -0.624 122.263 122.820 0.111 0.000 1.908 463 A HA -0.184 4.141 4.320 0.009 0.000 0.218 463 A C 1.976 179.620 177.584 0.100 0.000 1.181 463 A CA 1.802 53.895 52.037 0.094 0.000 0.627 463 A CB -0.443 18.556 19.000 -0.002 0.000 0.818 463 A HN 0.481 nan 8.150 nan 0.000 0.445 464 E N -0.674 119.559 120.200 0.055 0.000 2.106 464 E HA -0.145 4.211 4.350 0.009 0.000 0.192 464 E C 2.116 178.742 176.600 0.043 0.000 0.984 464 E CA 1.006 57.427 56.400 0.035 0.000 0.806 464 E CB -0.351 29.355 29.700 0.010 0.000 0.750 464 E HN 0.528 nan 8.360 nan 0.000 0.458 465 M N -0.352 119.265 119.600 0.030 0.000 2.086 465 M HA -0.170 4.316 4.480 0.009 0.000 0.261 465 M C 2.210 178.470 176.300 -0.067 0.000 1.067 465 M CA 1.408 56.681 55.300 -0.044 0.000 1.116 465 M CB -1.210 31.317 32.600 -0.123 0.000 1.348 465 M HN 0.144 nan 8.290 nan 0.000 0.407 466 Y N -0.149 120.162 120.300 0.017 0.000 2.242 466 Y HA -0.154 4.402 4.550 0.009 0.000 0.291 466 Y C 2.747 178.683 175.900 0.060 0.000 1.137 466 Y CA 1.634 59.752 58.100 0.031 0.000 1.181 466 Y CB -0.553 37.915 38.460 0.012 0.000 0.989 466 Y HN 0.226 nan 8.280 nan 0.000 0.527 467 R N 0.849 121.462 120.500 0.189 0.000 2.073 467 R HA -0.190 4.156 4.340 0.009 0.000 0.234 467 R C 2.003 178.418 176.300 0.192 0.000 1.134 467 R CA 1.874 58.067 56.100 0.155 0.000 0.952 467 R CB -0.130 30.214 30.300 0.074 0.000 0.850 467 R HN 0.255 nan 8.270 nan 0.000 0.433 468 K N -0.139 120.344 120.400 0.137 0.000 2.097 468 K HA -0.091 4.234 4.320 0.009 0.000 0.206 468 K C 2.107 178.812 176.600 0.174 0.000 1.049 468 K CA 1.360 57.743 56.287 0.160 0.000 0.933 468 K CB -0.140 32.413 32.500 0.089 0.000 0.717 468 K HN 0.235 nan 8.250 nan 0.000 0.442 469 A N 1.537 124.423 122.820 0.110 0.000 1.877 469 A HA -0.139 4.186 4.320 0.009 0.000 0.216 469 A C 2.384 180.058 177.584 0.150 0.000 1.186 469 A CA 1.955 54.044 52.037 0.087 0.000 0.620 469 A CB -0.760 18.242 19.000 0.003 0.000 0.822 469 A HN 0.336 nan 8.150 nan 0.000 0.443 470 A N -1.642 121.301 122.820 0.206 0.000 1.898 470 A HA -0.139 4.186 4.320 0.009 0.000 0.216 470 A C 2.140 179.910 177.584 0.310 0.000 1.181 470 A CA 1.267 53.448 52.037 0.240 0.000 0.620 470 A CB -0.821 18.329 19.000 0.250 0.000 0.819 470 A HN 0.841 nan 8.150 nan 0.000 0.442 471 W N 0.920 122.324 121.300 0.173 0.000 2.379 471 W HA -0.119 4.547 4.660 0.010 0.000 0.307 471 W C 1.731 178.402 176.519 0.253 0.000 1.200 471 W CA 1.762 59.254 57.345 0.245 0.000 1.297 471 W CB -0.064 29.508 29.460 0.187 0.000 1.140 471 W HN 0.377 nan 8.180 nan 0.000 0.507 472 E N 0.547 120.890 120.200 0.238 0.000 2.110 472 E HA -0.164 4.191 4.350 0.009 0.000 0.193 472 E C 2.245 178.844 176.600 -0.002 0.000 0.988 472 E CA 1.396 57.845 56.400 0.082 0.000 0.804 472 E CB -0.873 28.896 29.700 0.115 0.000 0.745 472 E HN 0.304 nan 8.360 nan 0.000 0.458 473 A N 0.904 123.753 122.820 0.049 0.000 1.902 473 A HA -0.222 4.104 4.320 0.009 0.000 0.217 473 A C 2.157 179.735 177.584 -0.011 0.000 1.181 473 A CA 1.611 53.663 52.037 0.025 0.000 0.623 473 A CB -0.865 18.176 19.000 0.068 0.000 0.818 473 A HN 0.405 nan 8.150 nan 0.000 0.443 474 Y N 0.461 120.670 120.300 -0.152 0.000 2.200 474 Y HA -0.115 4.441 4.550 0.009 0.000 0.290 474 Y C 1.811 177.488 175.900 -0.371 0.000 1.137 474 Y CA 1.683 59.623 58.100 -0.267 0.000 1.163 474 Y CB -0.365 37.892 38.460 -0.338 0.000 0.988 474 Y HN 0.189 nan 8.280 nan 0.000 0.518 475 L N -0.593 120.222 121.223 -0.680 0.000 2.083 475 L HA -0.220 4.125 4.340 0.009 0.000 0.209 475 L C 2.598 179.211 176.870 -0.429 0.000 1.083 475 L CA 1.475 55.896 54.840 -0.698 0.000 0.752 475 L CB -0.757 41.055 42.059 -0.412 0.000 0.899 475 L HN 0.188 nan 8.230 nan 0.000 0.433 476 S N 0.194 115.733 115.700 -0.268 0.000 2.359 476 S HA -0.204 4.271 4.470 0.009 0.000 0.224 476 S C 1.885 176.375 174.600 -0.183 0.000 1.035 476 S CA 1.731 59.825 58.200 -0.175 0.000 1.018 476 S CB -0.238 62.901 63.200 -0.102 0.000 0.876 476 S HN 0.503 nan 8.310 nan 0.000 0.448 477 R N 0.513 120.892 120.500 -0.202 0.000 2.235 477 R HA 0.156 4.502 4.340 0.009 0.000 0.213 477 R C 1.784 177.952 176.300 -0.220 0.000 1.059 477 R CA 0.466 56.465 56.100 -0.169 0.000 0.997 477 R CB -0.450 29.783 30.300 -0.111 0.000 0.884 477 R HN 0.196 nan 8.270 nan 0.000 0.462 478 L N 0.547 121.556 121.223 -0.356 0.000 2.083 478 L HA 0.072 4.417 4.340 0.009 0.000 0.209 478 L C 1.052 177.786 176.870 -0.227 0.000 1.083 478 L CA 2.327 56.952 54.840 -0.358 0.000 0.752 478 L CB -0.575 41.147 42.059 -0.561 0.000 0.899 478 L HN 0.621 nan 8.230 nan 0.000 0.433 479 G N 0.000 108.678 108.800 -0.203 0.000 5.446 479 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 479 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 479 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925