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 2ri2_1_A DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SEXHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVA DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFXWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPLG 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.472 176.519 -0.078 0.000 1.175 206 W CA 0.000 57.296 57.345 -0.082 0.000 1.226 206 W CB 0.000 29.376 29.460 -0.140 0.000 1.126 207 S N 2.312 117.908 115.700 -0.175 0.000 2.599 207 S HA 0.493 4.959 4.470 -0.006 0.000 0.294 207 S C -0.064 174.249 174.600 -0.478 0.000 1.094 207 S CA -0.762 57.414 58.200 -0.041 0.000 0.931 207 S CB 1.494 64.703 63.200 0.015 0.000 1.093 207 S HN 0.627 nan 8.310 nan 0.000 0.488 208 W N 0.884 122.149 121.300 -0.058 0.000 2.436 208 W HA 0.086 4.742 4.660 -0.007 0.000 0.284 208 W C 2.408 178.882 176.519 -0.076 0.000 1.225 208 W CA 1.094 58.417 57.345 -0.037 0.000 1.271 208 W CB -0.074 29.506 29.460 0.199 0.000 1.114 208 W HN 0.971 nan 8.180 nan 0.000 0.559 209 E N 0.449 120.744 120.200 0.158 0.000 2.033 209 E HA -0.287 4.059 4.350 -0.006 0.000 0.199 209 E C 2.293 178.886 176.600 -0.011 0.000 1.011 209 E CA 2.487 58.934 56.400 0.078 0.000 0.815 209 E CB -0.328 29.401 29.700 0.050 0.000 0.755 209 E HN 0.212 nan 8.360 nan 0.000 0.451 210 S N -0.486 115.149 115.700 -0.107 0.000 2.399 210 S HA -0.207 4.259 4.470 -0.006 0.000 0.231 210 S C 2.015 176.508 174.600 -0.178 0.000 1.022 210 S CA 1.115 59.225 58.200 -0.149 0.000 0.983 210 S CB -0.649 62.439 63.200 -0.186 0.000 0.803 210 S HN 0.469 nan 8.310 nan 0.000 0.480 211 Y N 2.248 122.268 120.300 -0.467 0.000 2.293 211 Y HA 0.167 4.715 4.550 -0.003 0.000 0.291 211 Y C 1.922 177.760 175.900 -0.104 0.000 1.137 211 Y CA 0.673 58.528 58.100 -0.409 0.000 1.202 211 Y CB -0.347 37.670 38.460 -0.738 0.000 0.990 211 Y HN 0.208 nan 8.280 nan 0.000 0.537 212 L N -0.485 120.722 121.223 -0.026 0.000 2.044 212 L HA -0.154 4.183 4.340 -0.006 0.000 0.205 212 L C 2.406 179.230 176.870 -0.077 0.000 1.075 212 L CA 1.279 56.114 54.840 -0.009 0.000 0.747 212 L CB -0.538 41.594 42.059 0.121 0.000 0.903 212 L HN 0.116 nan 8.230 nan 0.000 0.435 213 E N 0.140 120.304 120.200 -0.060 0.000 2.118 213 E HA -0.277 4.069 4.350 -0.006 0.000 0.195 213 E C 1.919 178.468 176.600 -0.086 0.000 0.992 213 E CA 1.279 57.645 56.400 -0.057 0.000 0.804 213 E CB -0.073 29.599 29.700 -0.045 0.000 0.741 213 E HN 0.533 nan 8.360 nan 0.000 0.458 214 E N 0.358 120.479 120.200 -0.131 0.000 2.046 214 E HA -0.147 4.200 4.350 -0.006 0.000 0.190 214 E C 1.664 178.166 176.600 -0.163 0.000 0.982 214 E CA 0.694 57.015 56.400 -0.133 0.000 0.800 214 E CB 0.235 29.859 29.700 -0.127 0.000 0.756 214 E HN 0.083 nan 8.360 nan 0.000 0.449 215 Q N 0.250 119.879 119.800 -0.285 0.000 2.425 215 Q HA 0.013 4.349 4.340 -0.006 0.000 0.204 215 Q C -0.143 175.776 176.000 -0.135 0.000 0.933 215 Q CA 0.288 55.939 55.803 -0.253 0.000 0.939 215 Q CB 0.542 29.000 28.738 -0.467 0.000 1.044 215 Q HN 0.174 nan 8.270 nan 0.000 0.513 216 K N -0.285 120.051 120.400 -0.107 0.000 3.244 216 K HA -0.173 4.143 4.320 -0.006 0.000 0.270 216 K C -0.288 176.292 176.600 -0.032 0.000 1.016 216 K CA 0.873 57.130 56.287 -0.051 0.000 0.754 216 K CB -2.334 30.145 32.500 -0.035 0.000 1.326 216 K HN 0.292 nan 8.250 nan 0.000 0.465 217 A N 0.486 123.287 122.820 -0.032 0.000 2.344 217 A HA 0.924 5.240 4.320 -0.006 0.000 0.307 217 A C 0.196 177.818 177.584 0.063 0.000 1.151 217 A CA -0.853 51.197 52.037 0.021 0.000 0.842 217 A CB 1.184 20.203 19.000 0.032 0.000 1.350 217 A HN 0.448 nan 8.150 nan 0.000 0.459 218 I N -2.010 118.612 120.570 0.087 0.000 2.785 218 I HA 0.766 4.932 4.170 -0.006 0.000 0.302 218 I C 0.069 176.251 176.117 0.109 0.000 1.069 218 I CA -0.609 60.741 61.300 0.084 0.000 1.045 218 I CB 2.288 40.319 38.000 0.053 0.000 1.236 218 I HN 0.665 nan 8.210 nan 0.000 0.429 219 T N 1.433 116.029 114.554 0.070 0.000 2.902 219 T HA 0.747 5.093 4.350 -0.006 0.000 0.280 219 T C 0.222 174.951 174.700 0.050 0.000 0.992 219 T CA -0.603 61.513 62.100 0.027 0.000 1.015 219 T CB 1.449 70.248 68.868 -0.115 0.000 1.044 219 T HN 0.950 nan 8.240 nan 0.000 0.520 220 A N 2.758 125.640 122.820 0.103 0.000 2.409 220 A HA 0.574 4.890 4.320 -0.006 0.000 0.267 220 A C -2.307 175.348 177.584 0.117 0.000 1.127 220 A CA -1.537 50.564 52.037 0.106 0.000 0.795 220 A CB -0.779 18.374 19.000 0.255 0.000 1.061 220 A HN 0.697 nan 8.150 nan 0.000 0.502 221 P HA 0.066 nan 4.420 nan 0.000 0.267 221 P C 1.152 178.540 177.300 0.146 0.000 1.200 221 P CA -0.309 62.811 63.100 0.034 0.000 0.772 221 P CB 0.606 32.291 31.700 -0.026 0.000 0.855 222 V N 2.080 122.064 119.914 0.117 0.000 2.469 222 V HA -0.253 3.863 4.120 -0.006 0.000 0.251 222 V C 2.130 178.353 176.094 0.215 0.000 1.064 222 V CA 2.683 65.078 62.300 0.159 0.000 1.066 222 V CB -1.361 30.485 31.823 0.038 0.000 0.667 222 V HN 0.737 nan 8.190 nan 0.000 0.461 223 S N -0.372 115.382 115.700 0.091 0.000 2.537 223 S HA -0.038 4.428 4.470 -0.006 0.000 0.240 223 S C 1.618 176.208 174.600 -0.017 0.000 0.981 223 S CA 1.073 59.300 58.200 0.044 0.000 0.948 223 S CB -0.528 62.674 63.200 0.005 0.000 0.759 223 S HN 0.599 nan 8.310 nan 0.000 0.531 224 L N -0.786 120.371 121.223 -0.111 0.000 2.509 224 L HA 0.363 4.699 4.340 -0.006 0.000 0.222 224 L C 0.020 176.653 176.870 -0.395 0.000 1.123 224 L CA 0.046 54.607 54.840 -0.464 0.000 0.856 224 L CB -0.231 41.133 42.059 -1.159 0.000 0.985 224 L HN 0.259 nan 8.230 nan 0.000 0.456 225 F N -0.289 119.633 119.950 -0.047 0.000 2.432 225 F HA 0.323 4.846 4.527 -0.007 0.000 0.329 225 F C 0.791 176.621 175.800 0.050 0.000 1.076 225 F CA -0.989 57.051 58.000 0.066 0.000 1.018 225 F CB 0.670 39.707 39.000 0.061 0.000 1.201 225 F HN -0.142 nan 8.300 nan 0.000 0.489 226 Q N 1.379 121.327 119.800 0.247 0.000 2.392 226 Q HA 0.041 4.378 4.340 -0.006 0.000 0.262 226 Q C 0.595 176.694 176.000 0.165 0.000 1.003 226 Q CA 0.042 55.940 55.803 0.159 0.000 0.888 226 Q CB 0.592 29.404 28.738 0.123 0.000 1.260 226 Q HN 0.716 nan 8.270 nan 0.000 0.435 227 D N -1.174 119.300 120.400 0.123 0.000 2.371 227 D HA -0.123 4.513 4.640 -0.006 0.000 0.221 227 D C 1.120 177.479 176.300 0.098 0.000 0.986 227 D CA 0.893 54.955 54.000 0.104 0.000 0.899 227 D CB 0.101 40.949 40.800 0.080 0.000 0.902 227 D HN 0.395 nan 8.370 nan 0.000 0.530 228 S N -0.311 115.456 115.700 0.110 0.000 2.453 228 S HA -0.163 4.303 4.470 -0.006 0.000 0.231 228 S C 1.857 176.551 174.600 0.157 0.000 1.005 228 S CA 0.374 58.649 58.200 0.125 0.000 0.949 228 S CB -0.330 62.935 63.200 0.109 0.000 0.774 228 S HN 0.296 nan 8.310 nan 0.000 0.510 229 Q N 0.546 120.424 119.800 0.131 0.000 2.331 229 Q HA 0.329 4.666 4.340 -0.006 0.000 0.203 229 Q C 2.199 178.252 176.000 0.087 0.000 0.944 229 Q CA 0.937 56.794 55.803 0.090 0.000 0.892 229 Q CB -0.162 28.631 28.738 0.093 0.000 0.983 229 Q HN 0.752 nan 8.270 nan 0.000 0.482 230 A N 0.306 123.176 122.820 0.084 0.000 2.063 230 A HA 0.105 4.421 4.320 -0.006 0.000 0.211 230 A C 0.918 178.550 177.584 0.079 0.000 1.177 230 A CA -0.229 51.831 52.037 0.039 0.000 0.759 230 A CB 0.208 19.204 19.000 -0.006 0.000 0.857 230 A HN 0.191 nan 8.150 nan 0.000 0.468 231 V N 2.465 122.390 119.914 0.018 0.000 2.509 231 V HA 0.191 4.307 4.120 -0.006 0.000 0.297 231 V C 1.328 177.238 176.094 -0.307 0.000 1.014 231 V CA 1.605 63.781 62.300 -0.207 0.000 1.127 231 V CB 0.899 32.584 31.823 -0.230 0.000 0.925 231 V HN 0.645 nan 8.190 nan 0.000 0.480 232 T N 1.738 116.015 114.554 -0.462 0.000 2.975 232 T HA 0.107 4.453 4.350 -0.006 0.000 0.257 232 T C 1.096 175.532 174.700 -0.441 0.000 1.003 232 T CA 0.659 62.450 62.100 -0.515 0.000 0.932 232 T CB -0.240 68.406 68.868 -0.370 0.000 1.087 232 T HN 0.953 nan 8.240 nan 0.000 0.512 233 H N 0.478 119.411 119.070 -0.227 0.000 2.539 233 H HA 0.424 4.977 4.556 -0.006 0.000 0.267 233 H C 0.070 175.309 175.328 -0.148 0.000 0.982 233 H CA -1.008 54.943 56.048 -0.162 0.000 1.146 233 H CB -0.753 28.954 29.762 -0.091 0.000 1.382 233 H HN 0.161 nan 8.280 nan 0.000 0.577 234 N N 1.789 120.473 118.700 -0.028 0.000 2.530 234 N HA 0.062 4.798 4.740 -0.006 0.000 0.273 234 N C -0.206 175.350 175.510 0.077 0.000 1.173 234 N CA -0.231 52.866 53.050 0.079 0.000 0.967 234 N CB 1.335 39.871 38.487 0.082 0.000 1.109 234 N HN 0.426 nan 8.380 nan 0.000 0.453 235 K N 1.336 121.822 120.400 0.144 0.000 2.249 235 K HA 0.101 4.417 4.320 -0.006 0.000 0.280 235 K C -0.339 176.387 176.600 0.211 0.000 1.033 235 K CA -0.516 55.852 56.287 0.135 0.000 0.946 235 K CB 0.529 33.074 32.500 0.076 0.000 1.005 235 K HN 0.370 nan 8.250 nan 0.000 0.469 236 N N 2.929 121.748 118.700 0.198 0.000 2.406 236 N HA 0.134 4.870 4.740 -0.006 0.000 0.251 236 N C 0.238 175.772 175.510 0.041 0.000 1.069 236 N CA -0.065 53.067 53.050 0.135 0.000 0.947 236 N CB 1.402 39.962 38.487 0.121 0.000 1.111 236 N HN 0.792 nan 8.380 nan 0.000 0.497 237 G N 2.699 111.459 108.800 -0.066 0.000 2.986 237 G HA2 0.050 4.006 3.960 -0.006 0.000 0.213 237 G HA3 0.050 4.006 3.960 -0.006 0.000 0.213 237 G C 0.289 175.032 174.900 -0.262 0.000 1.156 237 G CA -0.250 44.744 45.100 -0.176 0.000 0.763 237 G HN 0.481 nan 8.290 nan 0.000 0.547 238 F N 1.366 121.209 119.950 -0.178 0.000 2.553 238 F HA 0.352 4.877 4.527 -0.004 0.000 0.356 238 F C 0.734 176.467 175.800 -0.110 0.000 1.142 238 F CA 0.293 58.188 58.000 -0.174 0.000 1.322 238 F CB 0.881 39.751 39.000 -0.217 0.000 1.126 238 F HN -0.234 nan 8.300 nan 0.000 0.599 239 K N 2.595 123.042 120.400 0.078 0.000 2.426 239 K HA 0.353 4.670 4.320 -0.006 0.000 0.251 239 K C -1.278 175.343 176.600 0.035 0.000 0.941 239 K CA -1.253 55.054 56.287 0.034 0.000 0.808 239 K CB 2.283 34.783 32.500 0.000 0.000 1.265 239 K HN 0.451 nan 8.250 nan 0.000 0.432 240 L N 1.626 122.854 121.223 0.008 0.000 2.640 240 L HA 0.053 4.389 4.340 -0.006 0.000 0.280 240 L C 1.176 178.049 176.870 0.005 0.000 1.229 240 L CA 2.430 57.264 54.840 -0.010 0.000 0.919 240 L CB -0.332 41.715 42.059 -0.020 0.000 1.168 240 L HN 1.017 nan 8.230 nan 0.000 0.496 241 G N 3.097 111.903 108.800 0.010 0.000 2.258 241 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.233 241 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.233 241 G C 0.517 175.457 174.900 0.068 0.000 1.006 241 G CA 0.146 45.266 45.100 0.033 0.000 0.620 241 G HN 0.580 nan 8.290 nan 0.000 0.511 242 M N 1.220 120.866 119.600 0.076 0.000 2.250 242 M HA 0.288 4.764 4.480 -0.006 0.000 0.337 242 M C 0.643 177.037 176.300 0.157 0.000 1.161 242 M CA 0.889 56.254 55.300 0.109 0.000 1.088 242 M CB 0.432 33.103 32.600 0.117 0.000 1.639 242 M HN 0.133 nan 8.290 nan 0.000 0.447 243 K N 3.489 124.005 120.400 0.193 0.000 2.156 243 K HA 0.866 5.183 4.320 -0.006 0.000 0.250 243 K C -0.803 175.943 176.600 0.244 0.000 0.955 243 K CA -0.719 55.742 56.287 0.291 0.000 0.855 243 K CB 1.845 34.643 32.500 0.497 0.000 1.101 243 K HN 0.630 nan 8.250 nan 0.000 0.434 244 L N -2.365 119.056 121.223 0.330 0.000 2.910 244 L HA 0.551 4.887 4.340 -0.006 0.000 0.271 244 L C -1.428 175.662 176.870 0.367 0.000 1.056 244 L CA -1.200 53.789 54.840 0.250 0.000 1.006 244 L CB 1.438 43.698 42.059 0.336 0.000 1.589 244 L HN 0.448 nan 8.230 nan 0.000 0.365 245 E N -0.885 119.466 120.200 0.252 0.000 2.256 245 E HA 0.785 5.131 4.350 -0.006 0.000 0.267 245 E C -0.876 175.816 176.600 0.153 0.000 0.892 245 E CA -0.806 55.775 56.400 0.300 0.000 0.775 245 E CB 2.376 32.337 29.700 0.434 0.000 1.207 245 E HN 0.974 nan 8.360 nan 0.000 0.420 246 G N 1.175 110.103 108.800 0.213 0.000 2.632 246 G HA2 0.426 4.382 3.960 -0.006 0.000 0.292 246 G HA3 0.426 4.382 3.960 -0.006 0.000 0.292 246 G C -0.826 174.206 174.900 0.221 0.000 1.465 246 G CA -0.942 44.233 45.100 0.125 0.000 0.824 246 G HN 0.577 nan 8.290 nan 0.000 0.509 247 I N -1.301 119.312 120.570 0.072 0.000 2.945 247 I HA 0.576 4.743 4.170 -0.006 0.000 0.292 247 I C -0.533 175.637 176.117 0.088 0.000 1.093 247 I CA -0.624 60.669 61.300 -0.011 0.000 1.336 247 I CB 1.332 39.266 38.000 -0.111 0.000 1.435 247 I HN 0.304 nan 8.210 nan 0.000 0.593 248 D N 4.585 125.092 120.400 0.179 0.000 2.313 248 D HA 0.314 4.950 4.640 -0.006 0.000 0.239 248 D C -1.863 174.394 176.300 -0.073 0.000 1.142 248 D CA -2.561 51.524 54.000 0.142 0.000 0.847 248 D CB 1.693 42.625 40.800 0.220 0.000 1.082 248 D HN 0.282 nan 8.370 nan 0.000 0.480 249 P HA -0.176 nan 4.420 nan 0.000 0.217 249 P C 1.015 178.215 177.300 -0.166 0.000 1.151 249 P CA 1.201 64.124 63.100 -0.296 0.000 0.849 249 P CB 0.301 31.700 31.700 -0.501 0.000 0.787 250 Q N -1.992 117.698 119.800 -0.184 0.000 2.378 250 Q HA -0.040 4.297 4.340 -0.006 0.000 0.205 250 Q C 0.311 176.017 176.000 -0.491 0.000 0.954 250 Q CA 1.108 56.744 55.803 -0.278 0.000 0.901 250 Q CB -0.250 28.332 28.738 -0.261 0.000 0.981 250 Q HN 0.536 nan 8.270 nan 0.000 0.483 251 H N -1.007 118.037 119.070 -0.044 0.000 2.490 251 H HA 0.190 4.742 4.556 -0.007 0.000 0.230 251 H C -1.937 173.413 175.328 0.036 0.000 1.417 251 H CA -1.570 54.480 56.048 0.003 0.000 1.449 251 H CB 1.336 31.108 29.762 0.016 0.000 1.649 251 H HN -0.040 nan 8.280 nan 0.000 0.519 252 P HA -0.171 nan 4.420 nan 0.000 0.223 252 P C 1.567 179.000 177.300 0.223 0.000 1.140 252 P CA 1.333 64.568 63.100 0.225 0.000 0.783 252 P CB 0.279 32.133 31.700 0.257 0.000 0.759 253 S N -3.447 112.304 115.700 0.085 0.000 2.575 253 S HA 0.180 4.646 4.470 -0.006 0.000 0.215 253 S C 0.702 175.267 174.600 -0.058 0.000 0.966 253 S CA -0.098 58.123 58.200 0.035 0.000 0.911 253 S CB -0.579 62.630 63.200 0.016 0.000 0.780 253 S HN -0.007 nan 8.310 nan 0.000 0.514 254 M N 1.518 121.059 119.600 -0.099 0.000 2.436 254 M HA 0.501 4.977 4.480 -0.006 0.000 0.331 254 M C -1.598 174.528 176.300 -0.290 0.000 1.135 254 M CA -0.693 54.525 55.300 -0.137 0.000 0.987 254 M CB 1.789 34.407 32.600 0.030 0.000 1.687 254 M HN 0.133 nan 8.290 nan 0.000 0.445 255 Y N 1.551 121.824 120.300 -0.046 0.000 2.377 255 Y HA 0.656 5.203 4.550 -0.006 0.000 0.339 255 Y C -0.848 174.861 175.900 -0.318 0.000 1.011 255 Y CA -0.470 57.633 58.100 0.003 0.000 1.093 255 Y CB 1.207 39.723 38.460 0.093 0.000 1.201 255 Y HN 0.473 nan 8.280 nan 0.000 0.455 256 F N 1.908 121.955 119.950 0.163 0.000 2.640 256 F HA 0.553 5.080 4.527 -0.000 0.000 0.324 256 F C -0.632 175.176 175.800 0.012 0.000 1.077 256 F CA -1.268 56.767 58.000 0.058 0.000 0.965 256 F CB 1.226 40.359 39.000 0.223 0.000 1.351 256 F HN 0.113 nan 8.300 nan 0.000 0.487 257 I N 3.255 123.889 120.570 0.106 0.000 2.371 257 I HA 0.340 4.506 4.170 -0.006 0.000 0.290 257 I C -0.360 175.830 176.117 0.121 0.000 1.028 257 I CA -0.248 61.089 61.300 0.061 0.000 1.345 257 I CB 0.426 38.264 38.000 -0.270 0.000 1.407 257 I HN 0.336 nan 8.210 nan 0.000 0.501 258 L N 5.510 126.822 121.223 0.148 0.000 2.370 258 L HA 0.597 4.934 4.340 -0.006 0.000 0.266 258 L C 0.011 176.928 176.870 0.078 0.000 1.002 258 L CA -0.549 54.287 54.840 -0.006 0.000 0.818 258 L CB 2.343 44.313 42.059 -0.147 0.000 1.325 258 L HN 0.470 nan 8.230 nan 0.000 0.418 259 T N 0.673 115.240 114.554 0.023 0.000 2.856 259 T HA 0.382 4.728 4.350 -0.006 0.000 0.283 259 T C -0.298 174.377 174.700 -0.043 0.000 1.008 259 T CA -0.486 61.658 62.100 0.073 0.000 0.997 259 T CB 2.254 71.214 68.868 0.154 0.000 0.992 259 T HN 0.185 nan 8.240 nan 0.000 0.454 260 V N 3.226 123.119 119.914 -0.035 0.000 2.415 260 V HA 0.280 4.396 4.120 -0.006 0.000 0.267 260 V C 1.204 177.221 176.094 -0.128 0.000 1.042 260 V CA 0.140 62.366 62.300 -0.122 0.000 1.000 260 V CB 0.223 32.022 31.823 -0.039 0.000 1.015 260 V HN 1.157 nan 8.190 nan 0.000 0.478 261 A N 4.511 127.200 122.820 -0.218 0.000 1.984 261 A HA 0.222 4.538 4.320 -0.006 0.000 0.214 261 A C 0.853 178.304 177.584 -0.220 0.000 1.173 261 A CA 0.505 52.414 52.037 -0.213 0.000 0.673 261 A CB 0.222 19.067 19.000 -0.258 0.000 0.830 261 A HN 0.736 nan 8.150 nan 0.000 0.453 262 E N -1.241 118.785 120.200 -0.290 0.000 2.390 262 E HA 0.514 4.860 4.350 -0.006 0.000 0.280 262 E C -2.153 174.345 176.600 -0.171 0.000 0.992 262 E CA -0.525 55.748 56.400 -0.212 0.000 0.790 262 E CB 2.313 31.873 29.700 -0.233 0.000 1.248 262 E HN -0.030 nan 8.360 nan 0.000 0.447 263 V N 2.084 121.975 119.914 -0.040 0.000 2.531 263 V HA 0.489 4.606 4.120 -0.006 0.000 0.301 263 V C -0.846 175.302 176.094 0.090 0.000 1.034 263 V CA -0.763 61.548 62.300 0.020 0.000 0.865 263 V CB 1.391 33.223 31.823 0.014 0.000 0.995 263 V HN 0.767 nan 8.190 nan 0.000 0.424 264 C N 4.970 124.373 119.300 0.172 0.000 2.620 264 C HA 0.738 5.195 4.460 -0.006 0.000 0.356 264 C C 1.003 176.111 174.990 0.196 0.000 1.082 264 C CA 0.567 59.666 59.018 0.134 0.000 1.293 264 C CB -0.154 27.659 27.740 0.121 0.000 1.836 264 C HN 1.649 nan 8.230 nan 0.000 0.453 265 G N 4.645 113.500 108.800 0.091 0.000 2.583 265 G HA2 -0.353 3.603 3.960 -0.006 0.000 0.292 265 G HA3 -0.353 3.603 3.960 -0.006 0.000 0.292 265 G C 0.192 175.162 174.900 0.118 0.000 1.203 265 G CA 1.093 46.242 45.100 0.081 0.000 0.987 265 G HN 1.270 nan 8.290 nan 0.000 0.554 266 Y N 3.955 124.189 120.300 -0.111 0.000 2.495 266 Y HA 0.478 5.024 4.550 -0.006 0.000 0.293 266 Y C 1.583 177.533 175.900 0.083 0.000 1.186 266 Y CA 0.358 58.417 58.100 -0.069 0.000 1.266 266 Y CB -0.137 38.189 38.460 -0.223 0.000 1.101 266 Y HN 0.435 nan 8.280 nan 0.000 0.517 267 R N 0.214 120.803 120.500 0.149 0.000 2.939 267 R HA 0.821 5.157 4.340 -0.006 0.000 0.254 267 R C -1.506 174.879 176.300 0.142 0.000 1.123 267 R CA -1.103 55.108 56.100 0.185 0.000 1.020 267 R CB 1.904 32.438 30.300 0.390 0.000 1.206 267 R HN 0.124 nan 8.270 nan 0.000 0.491 268 L N -2.393 118.885 121.223 0.093 0.000 2.582 268 L HA 0.634 4.970 4.340 -0.006 0.000 0.257 268 L C -1.025 175.530 176.870 -0.524 0.000 0.974 268 L CA -1.203 53.523 54.840 -0.191 0.000 0.851 268 L CB 2.111 43.950 42.059 -0.366 0.000 1.424 268 L HN 0.480 nan 8.230 nan 0.000 0.412 269 R N 1.770 121.685 120.500 -0.974 0.000 2.294 269 R HA 0.793 5.129 4.340 -0.006 0.000 0.319 269 R C -1.543 174.255 176.300 -0.836 0.000 0.984 269 R CA -0.503 54.793 56.100 -1.339 0.000 0.861 269 R CB 1.192 30.481 30.300 -1.685 0.000 1.104 269 R HN 0.778 nan 8.270 nan 0.000 0.451 270 L N 3.468 124.123 121.223 -0.946 0.000 2.325 270 L HA 0.419 4.755 4.340 -0.006 0.000 0.278 270 L C -0.531 175.957 176.870 -0.637 0.000 1.023 270 L CA -1.010 53.312 54.840 -0.863 0.000 0.811 270 L CB 1.616 42.915 42.059 -1.266 0.000 1.249 270 L HN 0.692 nan 8.230 nan 0.000 0.431 271 H N 1.859 120.656 119.070 -0.456 0.000 2.529 271 H HA 0.394 4.948 4.556 -0.004 0.000 0.348 271 H C -1.231 174.024 175.328 -0.122 0.000 1.079 271 H CA -0.634 55.294 56.048 -0.200 0.000 1.198 271 H CB 1.131 30.834 29.762 -0.097 0.000 1.521 271 H HN 0.263 nan 8.280 nan 0.000 0.514 272 F N 3.573 123.231 119.950 -0.487 0.000 2.468 272 F HA 0.092 4.612 4.527 -0.012 0.000 0.356 272 F C 0.427 175.973 175.800 -0.424 0.000 1.167 272 F CA -0.309 57.510 58.000 -0.302 0.000 1.135 272 F CB -0.149 38.718 39.000 -0.223 0.000 1.197 272 F HN 0.611 nan 8.300 nan 0.000 0.569 273 D N 2.519 122.866 120.400 -0.090 0.000 2.662 273 D HA 0.218 4.854 4.640 -0.006 0.000 0.233 273 D C 1.164 177.404 176.300 -0.101 0.000 1.129 273 D CA 1.963 55.953 54.000 -0.017 0.000 0.851 273 D CB 0.462 41.323 40.800 0.101 0.000 1.152 273 D HN 0.831 nan 8.370 nan 0.000 0.507 274 G N 1.059 109.819 108.800 -0.067 0.000 2.225 274 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.254 274 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.254 274 G C 0.063 174.754 174.900 -0.348 0.000 0.988 274 G CA 0.117 45.088 45.100 -0.216 0.000 0.625 274 G HN 0.456 nan 8.290 nan 0.000 0.527 275 Y N 0.681 120.973 120.300 -0.012 0.000 2.593 275 Y HA 0.748 5.293 4.550 -0.010 0.000 0.330 275 Y C 1.118 177.122 175.900 0.173 0.000 1.223 275 Y CA -0.336 57.757 58.100 -0.011 0.000 1.350 275 Y CB 0.811 39.143 38.460 -0.213 0.000 1.499 275 Y HN 0.160 nan 8.280 nan 0.000 0.554 276 S N 0.185 116.150 115.700 0.442 0.000 2.576 276 S HA 0.068 4.535 4.470 -0.006 0.000 0.276 276 S C -0.015 174.873 174.600 0.480 0.000 1.339 276 S CA -0.632 57.815 58.200 0.412 0.000 1.039 276 S CB 0.304 63.696 63.200 0.320 0.000 0.902 276 S HN 0.654 nan 8.310 nan 0.000 0.516 280 D N 2.002 122.625 120.400 0.372 0.000 2.506 280 D HA 0.262 4.898 4.640 -0.006 0.000 0.234 280 D C 0.016 176.446 176.300 0.216 0.000 1.143 280 D CA 0.793 54.908 54.000 0.193 0.000 0.871 280 D CB 0.526 41.338 40.800 0.019 0.000 1.190 280 D HN 0.258 nan 8.370 nan 0.000 0.459 281 F N -1.049 118.859 119.950 -0.070 0.000 2.643 281 F HA 0.743 5.264 4.527 -0.010 0.000 0.314 281 F C -1.389 174.306 175.800 -0.175 0.000 1.096 281 F CA -1.529 56.466 58.000 -0.008 0.000 0.953 281 F CB 0.811 39.847 39.000 0.060 0.000 1.345 281 F HN 0.153 nan 8.300 nan 0.000 0.468 282 W N 1.744 123.116 121.300 0.120 0.000 2.516 282 W HA 0.754 5.394 4.660 -0.033 0.000 0.343 282 W C -0.546 176.015 176.519 0.071 0.000 1.094 282 W CA -0.715 56.629 57.345 -0.002 0.000 1.250 282 W CB 1.709 31.184 29.460 0.024 0.000 1.308 282 W HN 0.592 nan 8.180 nan 0.000 0.588 283 V N -0.965 119.065 119.914 0.194 0.000 3.202 283 V HA 0.588 4.704 4.120 -0.006 0.000 0.306 283 V C -0.871 175.249 176.094 0.043 0.000 1.283 283 V CA -1.603 60.755 62.300 0.096 0.000 1.065 283 V CB 1.605 33.411 31.823 -0.029 0.000 1.079 283 V HN 0.643 nan 8.190 nan 0.000 0.448 284 N N 0.175 118.880 118.700 0.007 0.000 2.489 284 N HA 0.688 5.424 4.740 -0.006 0.000 0.284 284 N C 1.049 176.385 175.510 -0.291 0.000 1.158 284 N CA -0.252 52.785 53.050 -0.022 0.000 0.965 284 N CB 1.829 40.428 38.487 0.186 0.000 1.195 284 N HN 1.019 nan 8.380 nan 0.000 0.506 285 A N 0.973 123.402 122.820 -0.652 0.000 2.070 285 A HA -0.160 4.157 4.320 -0.006 0.000 0.220 285 A C 1.162 178.542 177.584 -0.340 0.000 1.159 285 A CA 1.204 52.855 52.037 -0.642 0.000 0.656 285 A CB -0.572 17.907 19.000 -0.869 0.000 0.800 285 A HN 0.808 nan 8.150 nan 0.000 0.453 286 N N -0.173 118.416 118.700 -0.185 0.000 2.327 286 N HA 0.052 4.788 4.740 -0.006 0.000 0.231 286 N C 0.040 175.555 175.510 0.009 0.000 1.130 286 N CA 0.494 53.577 53.050 0.054 0.000 0.845 286 N CB -0.486 38.171 38.487 0.284 0.000 1.073 286 N HN 0.134 nan 8.380 nan 0.000 0.496 287 S N 1.774 117.426 115.700 -0.079 0.000 2.531 287 S HA 0.177 4.644 4.470 -0.006 0.000 0.279 287 S C -1.246 173.279 174.600 -0.125 0.000 1.305 287 S CA -1.002 57.140 58.200 -0.096 0.000 1.058 287 S CB 0.827 63.947 63.200 -0.133 0.000 0.899 287 S HN 0.215 nan 8.310 nan 0.000 0.493 288 P HA 0.117 nan 4.420 nan 0.000 0.245 288 P C -0.099 176.975 177.300 -0.377 0.000 1.206 288 P CA 0.393 63.380 63.100 -0.188 0.000 0.781 288 P CB 0.132 31.749 31.700 -0.139 0.000 0.994 289 D N 0.747 120.921 120.400 -0.376 0.000 2.336 289 D HA 0.155 4.792 4.640 -0.006 0.000 0.228 289 D C 0.970 176.968 176.300 -0.503 0.000 1.120 289 D CA 0.248 53.969 54.000 -0.465 0.000 0.839 289 D CB 0.470 41.086 40.800 -0.307 0.000 0.932 289 D HN 0.401 nan 8.370 nan 0.000 0.509 290 I N -2.571 117.630 120.570 -0.615 0.000 2.730 290 I HA 0.478 4.644 4.170 -0.006 0.000 0.298 290 I C -0.753 174.914 176.117 -0.750 0.000 1.089 290 I CA -0.845 60.176 61.300 -0.466 0.000 1.041 290 I CB 2.633 40.583 38.000 -0.084 0.000 1.235 290 I HN -0.249 nan 8.210 nan 0.000 0.423 291 H N 2.098 120.949 119.070 -0.365 0.000 2.928 291 H HA 0.521 5.074 4.556 -0.005 0.000 0.371 291 H C -2.819 171.773 175.328 -1.226 0.000 1.186 291 H CA -1.698 53.821 56.048 -0.882 0.000 1.134 291 H CB 2.398 31.412 29.762 -1.246 0.000 1.824 291 H HN 0.434 nan 8.280 nan 0.000 0.554 292 P HA 0.141 nan 4.420 nan 0.000 0.274 292 P C -0.269 176.792 177.300 -0.398 0.000 1.237 292 P CA -0.393 62.078 63.100 -1.047 0.000 0.793 292 P CB 0.726 31.980 31.700 -0.743 0.000 0.977 293 A N 1.503 124.041 122.820 -0.471 0.000 2.567 293 A HA 0.352 4.668 4.320 -0.006 0.000 0.240 293 A C 1.506 178.840 177.584 -0.416 0.000 1.053 293 A CA 1.017 52.593 52.037 -0.769 0.000 0.755 293 A CB -1.664 16.295 19.000 -1.735 0.000 0.978 293 A HN 0.916 nan 8.150 nan 0.000 0.507 294 G N 1.046 109.807 108.800 -0.064 0.000 2.176 294 G HA2 -0.332 3.625 3.960 -0.006 0.000 0.232 294 G HA3 -0.332 3.625 3.960 -0.006 0.000 0.232 294 G C 0.773 175.601 174.900 -0.121 0.000 0.986 294 G CA 0.969 46.030 45.100 -0.064 0.000 0.643 294 G HN 1.418 nan 8.290 nan 0.000 0.522 295 W N 1.685 122.893 121.300 -0.155 0.000 2.354 295 W HA 0.028 4.685 4.660 -0.004 0.000 0.315 295 W C 2.401 178.812 176.519 -0.179 0.000 1.206 295 W CA 3.093 60.333 57.345 -0.175 0.000 1.290 295 W CB -0.607 28.747 29.460 -0.177 0.000 1.152 295 W HN 0.529 nan 8.180 nan 0.000 0.489 296 F N 1.108 121.112 119.950 0.091 0.000 2.126 296 F HA -0.201 4.322 4.527 -0.006 0.000 0.299 296 F C 2.121 177.795 175.800 -0.211 0.000 1.096 296 F CA 2.135 60.016 58.000 -0.199 0.000 1.255 296 F CB -1.534 37.514 39.000 0.079 0.000 0.997 296 F HN 0.153 nan 8.300 nan 0.000 0.479 297 E N 1.543 121.049 120.200 -1.157 0.000 2.051 297 E HA -0.290 4.056 4.350 -0.006 0.000 0.192 297 E C 2.204 178.570 176.600 -0.390 0.000 0.991 297 E CA 1.742 57.723 56.400 -0.697 0.000 0.799 297 E CB -0.266 28.983 29.700 -0.751 0.000 0.748 297 E HN 0.662 nan 8.360 nan 0.000 0.449 298 K N 0.068 120.228 120.400 -0.400 0.000 2.365 298 K HA -0.034 4.283 4.320 -0.006 0.000 0.199 298 K C 1.476 177.872 176.600 -0.340 0.000 1.045 298 K CA 1.591 57.701 56.287 -0.296 0.000 0.962 298 K CB 0.039 32.404 32.500 -0.225 0.000 0.759 298 K HN 0.125 nan 8.250 nan 0.000 0.469 299 T N -3.557 110.690 114.554 -0.513 0.000 3.054 299 T HA 0.268 4.614 4.350 -0.006 0.000 0.255 299 T C 1.102 175.521 174.700 -0.468 0.000 1.035 299 T CA -0.015 61.766 62.100 -0.531 0.000 0.941 299 T CB 0.440 68.743 68.868 -0.941 0.000 1.026 299 T HN 0.351 nan 8.240 nan 0.000 0.533 300 G N 1.881 110.471 108.800 -0.350 0.000 2.273 300 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.280 300 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.280 300 G C -0.162 174.549 174.900 -0.316 0.000 1.047 300 G CA 0.034 44.970 45.100 -0.273 0.000 0.869 300 G HN 0.714 nan 8.290 nan 0.000 0.502 301 H N -0.636 118.343 119.070 -0.152 0.000 2.544 301 H HA 0.509 5.062 4.556 -0.005 0.000 0.342 301 H C 0.405 175.795 175.328 0.102 0.000 1.185 301 H CA -0.300 55.712 56.048 -0.061 0.000 1.264 301 H CB 1.703 31.293 29.762 -0.288 0.000 1.607 301 H HN 0.300 nan 8.280 nan 0.000 0.550 302 K N 1.425 121.966 120.400 0.235 0.000 2.110 302 K HA 0.351 4.668 4.320 -0.006 0.000 0.263 302 K C -1.093 175.481 176.600 -0.042 0.000 0.975 302 K CA -0.686 55.657 56.287 0.094 0.000 0.895 302 K CB 0.900 33.437 32.500 0.062 0.000 1.060 302 K HN 0.270 nan 8.250 nan 0.000 0.448 303 L N 2.900 123.918 121.223 -0.342 0.000 2.346 303 L HA 0.328 4.665 4.340 -0.006 0.000 0.276 303 L C -1.212 175.345 176.870 -0.522 0.000 1.006 303 L CA -0.320 54.161 54.840 -0.598 0.000 0.817 303 L CB 1.918 43.206 42.059 -1.284 0.000 1.272 303 L HN 0.582 nan 8.230 nan 0.000 0.421 304 Q N 5.520 124.939 119.800 -0.635 0.000 2.322 304 Q HA 0.398 4.734 4.340 -0.006 0.000 0.256 304 Q C -2.323 173.364 176.000 -0.522 0.000 0.960 304 Q CA -2.075 53.350 55.803 -0.630 0.000 0.934 304 Q CB 0.899 28.919 28.738 -1.197 0.000 1.200 304 Q HN 0.447 nan 8.270 nan 0.000 0.435 305 P HA 0.060 nan 4.420 nan 0.000 0.269 305 P C -2.259 174.867 177.300 -0.290 0.000 1.209 305 P CA -0.826 62.003 63.100 -0.453 0.000 0.776 305 P CB -0.033 31.545 31.700 -0.203 0.000 0.876 306 P HA -0.007 nan 4.420 nan 0.000 0.268 306 P C -0.278 176.859 177.300 -0.272 0.000 1.208 306 P CA -0.083 62.818 63.100 -0.332 0.000 0.777 306 P CB 0.453 31.841 31.700 -0.520 0.000 0.875 307 K N 1.553 121.668 120.400 -0.476 0.000 2.477 307 K HA 0.099 4.415 4.320 -0.006 0.000 0.275 307 K C 1.343 177.884 176.600 -0.099 0.000 1.054 307 K CA 1.850 57.859 56.287 -0.463 0.000 1.135 307 K CB -1.196 30.801 32.500 -0.839 0.000 0.854 307 K HN 0.815 nan 8.250 nan 0.000 0.484 308 G N 2.638 111.459 108.800 0.035 0.000 2.238 308 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.217 308 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.217 308 G C -0.201 174.875 174.900 0.293 0.000 0.996 308 G CA 0.056 45.256 45.100 0.166 0.000 0.632 308 G HN 0.561 nan 8.290 nan 0.000 0.503 309 Y N 0.741 121.027 120.300 -0.024 0.000 2.488 309 Y HA 0.669 5.216 4.550 -0.005 0.000 0.325 309 Y C 0.778 176.666 175.900 -0.021 0.000 1.204 309 Y CA -1.023 57.076 58.100 -0.003 0.000 1.229 309 Y CB 1.286 39.754 38.460 0.013 0.000 1.274 309 Y HN -0.085 nan 8.280 nan 0.000 0.493 310 K N 0.530 121.016 120.400 0.143 0.000 2.203 310 K HA 0.144 4.460 4.320 -0.006 0.000 0.251 310 K C 0.367 177.014 176.600 0.078 0.000 0.944 310 K CA -0.715 55.612 56.287 0.067 0.000 0.829 310 K CB 2.018 34.536 32.500 0.031 0.000 1.125 310 K HN 0.687 nan 8.250 nan 0.000 0.430 311 E N 1.836 122.051 120.200 0.026 0.000 2.273 311 E HA -0.216 4.130 4.350 -0.006 0.000 0.198 311 E C -0.229 176.417 176.600 0.076 0.000 1.002 311 E CA 1.327 57.737 56.400 0.017 0.000 0.828 311 E CB 0.247 29.933 29.700 -0.024 0.000 0.747 311 E HN 0.549 nan 8.360 nan 0.000 0.491 312 E N 0.189 120.427 120.200 0.063 0.000 2.427 312 E HA 0.068 4.415 4.350 -0.006 0.000 0.259 312 E C -0.300 176.335 176.600 0.059 0.000 1.267 312 E CA -0.025 56.411 56.400 0.060 0.000 1.425 312 E CB 0.009 29.729 29.700 0.034 0.000 1.482 312 E HN 0.352 nan 8.360 nan 0.000 0.460 313 E N 0.381 120.641 120.200 0.099 0.000 2.569 313 E HA 0.011 4.357 4.350 -0.006 0.000 0.085 313 E C -1.203 175.497 176.600 0.167 0.000 0.760 313 E CA -0.524 55.918 56.400 0.071 0.000 1.499 313 E CB -0.895 28.801 29.700 -0.007 0.000 0.969 313 E HN 0.255 nan 8.360 nan 0.000 0.392 314 F N 2.986 122.982 119.950 0.077 0.000 2.449 314 F HA 0.659 5.182 4.527 -0.006 0.000 0.342 314 F C -0.943 174.881 175.800 0.039 0.000 1.127 314 F CA -0.345 57.699 58.000 0.072 0.000 0.975 314 F CB 1.794 40.753 39.000 -0.070 0.000 1.146 314 F HN 0.117 nan 8.300 nan 0.000 0.444 315 S N 4.046 119.241 115.700 -0.842 0.000 2.619 315 S HA 0.213 4.679 4.470 -0.006 0.000 0.280 315 S C 0.184 174.376 174.600 -0.680 0.000 1.150 315 S CA -0.913 56.964 58.200 -0.539 0.000 0.978 315 S CB 0.462 63.571 63.200 -0.151 0.000 1.041 315 S HN 0.920 nan 8.310 nan 0.000 0.485 316 W N 2.529 123.554 121.300 -0.458 0.000 2.304 316 W HA -0.216 4.439 4.660 -0.008 0.000 0.315 316 W C 2.886 179.383 176.519 -0.036 0.000 1.233 316 W CA 2.131 59.386 57.345 -0.150 0.000 1.261 316 W CB -0.329 29.171 29.460 0.067 0.000 1.150 316 W HN 0.819 nan 8.180 nan 0.000 0.494 317 S N -0.295 115.530 115.700 0.208 0.000 2.369 317 S HA -0.358 4.109 4.470 -0.006 0.000 0.225 317 S C 1.992 176.655 174.600 0.105 0.000 1.043 317 S CA 1.961 60.243 58.200 0.137 0.000 1.074 317 S CB -0.716 62.532 63.200 0.080 0.000 0.962 317 S HN 0.354 nan 8.310 nan 0.000 0.433 318 Q N -0.711 119.122 119.800 0.054 0.000 2.046 318 Q HA -0.168 4.169 4.340 -0.006 0.000 0.200 318 Q C 1.993 178.062 176.000 0.115 0.000 0.975 318 Q CA 1.766 57.606 55.803 0.061 0.000 0.836 318 Q CB -0.720 28.040 28.738 0.036 0.000 0.896 318 Q HN 0.734 nan 8.270 nan 0.000 0.428 319 Y N 1.318 121.595 120.300 -0.038 0.000 2.128 319 Y HA -0.226 4.319 4.550 -0.008 0.000 0.284 319 Y C 2.262 178.236 175.900 0.123 0.000 1.154 319 Y CA 1.831 59.947 58.100 0.027 0.000 1.149 319 Y CB -0.476 37.896 38.460 -0.147 0.000 0.976 319 Y HN 0.096 nan 8.280 nan 0.000 0.505 320 L N -0.315 121.032 121.223 0.205 0.000 2.079 320 L HA -0.251 4.085 4.340 -0.006 0.000 0.210 320 L C 2.804 179.690 176.870 0.025 0.000 1.081 320 L CA 1.595 56.518 54.840 0.138 0.000 0.752 320 L CB -0.580 41.624 42.059 0.241 0.000 0.896 320 L HN 0.146 nan 8.230 nan 0.000 0.433 321 R N 0.264 120.789 120.500 0.042 0.000 2.075 321 R HA -0.143 4.193 4.340 -0.006 0.000 0.232 321 R C 2.450 178.745 176.300 -0.008 0.000 1.126 321 R CA 1.821 57.934 56.100 0.022 0.000 0.963 321 R CB -0.196 30.125 30.300 0.035 0.000 0.858 321 R HN 0.470 nan 8.270 nan 0.000 0.435 322 S N -0.884 114.802 115.700 -0.022 0.000 2.515 322 S HA -0.060 4.407 4.470 -0.006 0.000 0.231 322 S C 1.502 176.052 174.600 -0.084 0.000 0.987 322 S CA 1.192 59.376 58.200 -0.027 0.000 0.936 322 S CB 0.024 63.242 63.200 0.030 0.000 0.766 322 S HN 0.480 nan 8.310 nan 0.000 0.528 323 T N -1.859 112.598 114.554 -0.162 0.000 3.044 323 T HA 0.374 4.720 4.350 -0.006 0.000 0.260 323 T C 0.385 175.038 174.700 -0.078 0.000 1.019 323 T CA -0.548 61.450 62.100 -0.171 0.000 0.921 323 T CB -0.391 68.266 68.868 -0.351 0.000 1.053 323 T HN 0.365 nan 8.240 nan 0.000 0.533 324 R N 0.679 121.151 120.500 -0.047 0.000 3.264 324 R HA -0.081 4.256 4.340 -0.006 0.000 0.251 324 R C 0.024 176.325 176.300 0.002 0.000 0.971 324 R CA 0.354 56.447 56.100 -0.012 0.000 0.658 324 R CB -2.259 28.036 30.300 -0.009 0.000 1.095 324 R HN 0.733 nan 8.270 nan 0.000 0.443 325 A N 0.272 123.101 122.820 0.016 0.000 2.437 325 A HA 0.746 5.062 4.320 -0.006 0.000 0.292 325 A C -0.670 176.960 177.584 0.076 0.000 1.173 325 A CA -0.806 51.260 52.037 0.049 0.000 0.785 325 A CB 1.383 20.424 19.000 0.069 0.000 1.351 325 A HN 0.161 nan 8.150 nan 0.000 0.431 326 Q N -0.287 119.560 119.800 0.078 0.000 2.387 326 Q HA 0.639 4.976 4.340 -0.006 0.000 0.273 326 Q C -0.576 175.464 176.000 0.067 0.000 1.089 326 Q CA -0.773 55.068 55.803 0.062 0.000 0.824 326 Q CB 2.156 30.915 28.738 0.034 0.000 1.367 326 Q HN 0.902 nan 8.270 nan 0.000 0.443 327 A N 0.990 123.816 122.820 0.009 0.000 2.331 327 A HA 0.649 4.965 4.320 -0.006 0.000 0.283 327 A C 0.014 177.588 177.584 -0.018 0.000 1.142 327 A CA -0.260 51.735 52.037 -0.070 0.000 0.812 327 A CB 0.470 19.304 19.000 -0.277 0.000 1.074 327 A HN 0.769 nan 8.150 nan 0.000 0.497 328 A N 3.963 126.815 122.820 0.053 0.000 2.540 328 A HA 0.494 4.810 4.320 -0.006 0.000 0.239 328 A C -2.245 175.365 177.584 0.044 0.000 1.061 328 A CA -0.752 51.308 52.037 0.038 0.000 0.758 328 A CB -0.717 18.390 19.000 0.177 0.000 0.991 328 A HN 0.625 nan 8.150 nan 0.000 0.502 329 P HA 0.082 nan 4.420 nan 0.000 0.267 329 P C 0.382 177.719 177.300 0.062 0.000 1.200 329 P CA -0.087 63.004 63.100 -0.015 0.000 0.772 329 P CB 0.497 32.183 31.700 -0.023 0.000 0.855 330 K N 1.281 121.759 120.400 0.130 0.000 2.209 330 K HA -0.170 4.146 4.320 -0.006 0.000 0.204 330 K C 1.645 178.382 176.600 0.228 0.000 1.048 330 K CA 1.143 57.544 56.287 0.189 0.000 0.940 330 K CB -0.412 32.157 32.500 0.114 0.000 0.729 330 K HN 0.696 nan 8.250 nan 0.000 0.451 331 H N 0.325 119.446 119.070 0.084 0.000 2.562 331 H HA 0.025 4.578 4.556 -0.005 0.000 0.272 331 H C 1.262 176.576 175.328 -0.023 0.000 1.019 331 H CA 0.489 56.562 56.048 0.042 0.000 1.160 331 H CB -0.194 29.573 29.762 0.009 0.000 1.334 331 H HN 0.196 nan 8.280 nan 0.000 0.611 332 L N -0.518 120.473 121.223 -0.387 0.000 2.463 332 L HA 0.202 4.538 4.340 -0.006 0.000 0.219 332 L C 0.094 176.729 176.870 -0.393 0.000 1.088 332 L CA -0.110 54.379 54.840 -0.585 0.000 0.849 332 L CB 0.052 41.365 42.059 -1.244 0.000 1.012 332 L HN -0.012 nan 8.230 nan 0.000 0.468 333 F N 0.219 120.131 119.950 -0.064 0.000 2.424 333 F HA 0.110 4.633 4.527 -0.007 0.000 0.356 333 F C 1.405 177.199 175.800 -0.009 0.000 1.110 333 F CA -0.599 57.395 58.000 -0.010 0.000 1.161 333 F CB 0.890 39.870 39.000 -0.034 0.000 1.115 333 F HN -0.255 nan 8.300 nan 0.000 0.507 334 V N -0.549 119.445 119.914 0.134 0.000 2.809 334 V HA -0.055 4.062 4.120 -0.006 0.000 0.256 334 V C 0.737 176.888 176.094 0.095 0.000 1.080 334 V CA 1.059 63.420 62.300 0.102 0.000 1.102 334 V CB -0.251 31.620 31.823 0.079 0.000 0.705 334 V HN 0.609 nan 8.190 nan 0.000 0.475 335 S N 1.731 117.491 115.700 0.100 0.000 2.566 335 S HA 0.556 5.022 4.470 -0.006 0.000 0.324 335 S C 0.038 174.727 174.600 0.148 0.000 1.081 335 S CA -0.378 57.883 58.200 0.102 0.000 1.105 335 S CB 0.789 64.020 63.200 0.052 0.000 0.981 335 S HN 0.786 nan 8.310 nan 0.000 0.464 336 Q N 2.657 122.502 119.800 0.075 0.000 1.986 336 Q HA 0.302 4.639 4.340 -0.006 0.000 0.225 336 Q C -0.454 175.598 176.000 0.085 0.000 0.836 336 Q CA -0.570 55.275 55.803 0.071 0.000 1.008 336 Q CB -0.207 28.437 28.738 -0.158 0.000 1.253 336 Q HN 0.492 nan 8.270 nan 0.000 0.415 337 S N 1.560 117.393 115.700 0.222 0.000 3.477 337 S HA -0.155 4.312 4.470 -0.006 0.000 0.426 337 S C -0.326 174.511 174.600 0.395 0.000 0.874 337 S CA 1.012 59.368 58.200 0.261 0.000 1.341 337 S CB -0.972 62.364 63.200 0.227 0.000 0.917 337 S HN 0.676 nan 8.310 nan 0.000 0.607 338 H N -1.072 118.077 119.070 0.132 0.000 3.771 338 H HA 0.316 4.869 4.556 -0.005 0.000 0.260 338 H C 0.711 176.097 175.328 0.097 0.000 1.158 338 H CA 0.227 56.334 56.048 0.099 0.000 1.170 338 H CB 0.500 30.323 29.762 0.100 0.000 1.539 338 H HN 0.396 nan 8.280 nan 0.000 0.634 339 S N 2.964 118.804 115.700 0.233 0.000 2.652 339 S HA 0.342 4.808 4.470 -0.006 0.000 0.270 339 S C -2.290 172.401 174.600 0.152 0.000 1.243 339 S CA -1.043 57.260 58.200 0.173 0.000 0.999 339 S CB 1.258 64.553 63.200 0.158 0.000 0.973 339 S HN 0.135 nan 8.310 nan 0.000 0.544 340 P HA 0.264 nan 4.420 nan 0.000 0.282 340 P C -2.575 174.812 177.300 0.145 0.000 1.274 340 P CA -1.331 61.844 63.100 0.126 0.000 0.770 340 P CB -0.120 31.648 31.700 0.113 0.000 0.867 341 P HA 0.034 nan 4.420 nan 0.000 0.270 341 P C -2.291 175.123 177.300 0.191 0.000 1.221 341 P CA -0.956 62.250 63.100 0.177 0.000 0.788 341 P CB -0.969 30.827 31.700 0.161 0.000 0.904 342 P HA 0.108 nan 4.420 nan 0.000 0.271 342 P C -0.235 177.219 177.300 0.257 0.000 1.226 342 P CA -0.193 63.058 63.100 0.251 0.000 0.765 342 P CB 0.346 32.238 31.700 0.320 0.000 0.835 343 L N 3.884 125.259 121.223 0.253 0.000 2.534 343 L HA 0.210 4.546 4.340 -0.006 0.000 0.271 343 L C 1.815 178.762 176.870 0.127 0.000 1.178 343 L CA 1.927 56.928 54.840 0.269 0.000 0.907 343 L CB -0.928 41.349 42.059 0.363 0.000 1.164 343 L HN 0.864 nan 8.230 nan 0.000 0.482 344 G N 2.831 111.657 108.800 0.043 0.000 2.179 344 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.260 344 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.260 344 G C 0.156 174.669 174.900 -0.646 0.000 0.977 344 G CA -0.217 44.625 45.100 -0.431 0.000 0.641 344 G HN 0.376 nan 8.290 nan 0.000 0.533 345 F N 1.821 121.564 119.950 -0.346 0.000 2.375 345 F HA 0.606 5.130 4.527 -0.005 0.000 0.361 345 F C 0.562 176.219 175.800 -0.238 0.000 1.117 345 F CA -0.476 57.251 58.000 -0.455 0.000 1.037 345 F CB 1.538 40.074 39.000 -0.773 0.000 1.192 345 F HN 0.050 nan 8.300 nan 0.000 0.452 346 Q N 1.985 121.737 119.800 -0.079 0.000 2.387 346 Q HA 0.494 4.830 4.340 -0.006 0.000 0.273 346 Q C -0.805 175.189 176.000 -0.011 0.000 1.089 346 Q CA -1.327 54.470 55.803 -0.011 0.000 0.824 346 Q CB 3.266 31.991 28.738 -0.021 0.000 1.367 346 Q HN 0.294 nan 8.270 nan 0.000 0.443 347 V N 1.437 121.367 119.914 0.026 0.000 2.644 347 V HA 0.063 4.179 4.120 -0.006 0.000 0.305 347 V C 1.299 177.393 176.094 0.001 0.000 1.053 347 V CA 2.184 64.498 62.300 0.024 0.000 1.186 347 V CB 0.175 32.020 31.823 0.037 0.000 0.895 347 V HN 1.170 nan 8.190 nan 0.000 0.490 348 G N 3.790 112.591 108.800 0.001 0.000 2.254 348 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.225 348 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.225 348 G C 0.193 175.088 174.900 -0.008 0.000 1.003 348 G CA 0.059 45.158 45.100 -0.001 0.000 0.622 348 G HN 0.534 nan 8.290 nan 0.000 0.507 349 M N 1.148 120.728 119.600 -0.034 0.000 2.240 349 M HA 0.386 4.863 4.480 -0.006 0.000 0.333 349 M C 0.462 176.752 176.300 -0.016 0.000 1.110 349 M CA 0.281 55.543 55.300 -0.064 0.000 1.173 349 M CB 0.623 33.133 32.600 -0.151 0.000 1.458 349 M HN -0.027 nan 8.290 nan 0.000 0.458 350 K N 3.130 123.524 120.400 -0.010 0.000 2.166 350 K HA 0.892 5.208 4.320 -0.006 0.000 0.245 350 K C -0.665 175.936 176.600 0.002 0.000 0.967 350 K CA -0.610 55.728 56.287 0.084 0.000 0.863 350 K CB 2.008 34.625 32.500 0.196 0.000 1.107 350 K HN 0.785 nan 8.250 nan 0.000 0.436 351 L N -2.803 118.499 121.223 0.130 0.000 3.041 351 L HA 0.481 4.817 4.340 -0.006 0.000 0.278 351 L C -1.328 175.729 176.870 0.311 0.000 1.051 351 L CA -1.090 53.821 54.840 0.119 0.000 0.957 351 L CB 1.665 43.867 42.059 0.238 0.000 1.538 351 L HN 0.421 nan 8.230 nan 0.000 0.393 352 E N 0.502 120.865 120.200 0.272 0.000 2.183 352 E HA 0.800 5.146 4.350 -0.006 0.000 0.271 352 E C -0.917 175.843 176.600 0.267 0.000 0.919 352 E CA -0.870 55.753 56.400 0.371 0.000 0.781 352 E CB 2.291 32.246 29.700 0.424 0.000 1.140 352 E HN 0.833 nan 8.360 nan 0.000 0.402 353 A N 1.944 124.971 122.820 0.345 0.000 2.587 353 A HA 0.503 4.819 4.320 -0.006 0.000 0.293 353 A C -0.974 176.876 177.584 0.444 0.000 1.087 353 A CA -0.710 51.542 52.037 0.359 0.000 0.692 353 A CB 1.374 20.579 19.000 0.342 0.000 1.291 353 A HN 0.341 nan 8.150 nan 0.000 0.407 354 V N 1.343 121.475 119.914 0.364 0.000 2.455 354 V HA 0.508 4.625 4.120 -0.006 0.000 0.273 354 V C 0.782 176.913 176.094 0.062 0.000 1.045 354 V CA 0.221 62.627 62.300 0.178 0.000 0.976 354 V CB 0.713 32.678 31.823 0.237 0.000 0.993 354 V HN 1.209 nan 8.190 nan 0.000 0.475 355 A N 5.119 127.667 122.820 -0.454 0.000 2.274 355 A HA 0.644 4.961 4.320 -0.006 0.000 0.309 355 A C 0.372 177.642 177.584 -0.523 0.000 1.226 355 A CA -0.742 50.789 52.037 -0.843 0.000 0.853 355 A CB 0.271 18.156 19.000 -1.859 0.000 1.146 355 A HN 0.738 nan 8.150 nan 0.000 0.518 356 R N 2.679 122.990 120.500 -0.315 0.000 4.113 356 R HA 0.190 4.526 4.340 -0.006 0.000 0.179 356 R C 0.594 176.773 176.300 -0.201 0.000 1.781 356 R CA 0.322 56.285 56.100 -0.228 0.000 1.402 356 R CB -0.751 29.456 30.300 -0.156 0.000 1.375 356 R HN 0.822 nan 8.270 nan 0.000 0.786 357 M N 0.025 119.381 119.600 -0.407 0.000 2.561 357 M HA 0.054 4.530 4.480 -0.006 0.000 0.238 357 M C 0.213 176.400 176.300 -0.187 0.000 1.131 357 M CA -0.189 54.846 55.300 -0.442 0.000 1.046 357 M CB 0.002 32.148 32.600 -0.758 0.000 1.532 357 M HN 0.341 nan 8.290 nan 0.000 0.497 358 N N 2.894 121.515 118.700 -0.132 0.000 2.584 358 N HA -0.093 4.643 4.740 -0.006 0.000 0.291 358 N C -2.314 173.150 175.510 -0.078 0.000 1.203 358 N CA 0.232 53.237 53.050 -0.076 0.000 0.735 358 N CB -0.185 38.289 38.487 -0.022 0.000 0.936 358 N HN 0.304 nan 8.380 nan 0.000 0.549 359 P HA 0.240 nan 4.420 nan 0.000 0.276 359 P C -0.359 176.838 177.300 -0.172 0.000 1.261 359 P CA -0.463 62.570 63.100 -0.112 0.000 0.800 359 P CB 0.587 32.233 31.700 -0.091 0.000 1.066 360 S N -0.124 115.480 115.700 -0.161 0.000 2.576 360 S HA 0.375 4.842 4.470 -0.006 0.000 0.276 360 S C 0.274 174.751 174.600 -0.206 0.000 1.339 360 S CA -0.295 57.784 58.200 -0.202 0.000 1.039 360 S CB -0.086 63.034 63.200 -0.133 0.000 0.902 360 S HN 0.283 nan 8.310 nan 0.000 0.516 361 L N 1.732 122.785 121.223 -0.284 0.000 2.409 361 L HA 0.516 4.852 4.340 -0.006 0.000 0.262 361 L C -1.061 175.682 176.870 -0.212 0.000 0.992 361 L CA -1.022 53.665 54.840 -0.256 0.000 0.817 361 L CB 1.984 43.814 42.059 -0.382 0.000 1.350 361 L HN 0.306 nan 8.230 nan 0.000 0.411 362 V N 1.300 121.171 119.914 -0.071 0.000 2.364 362 V HA 0.327 4.444 4.120 -0.006 0.000 0.272 362 V C -0.123 175.975 176.094 0.007 0.000 1.036 362 V CA -0.269 62.064 62.300 0.054 0.000 0.880 362 V CB 0.944 32.894 31.823 0.212 0.000 0.991 362 V HN 0.784 nan 8.190 nan 0.000 0.460 363 C N 4.002 123.321 119.300 0.030 0.000 2.630 363 C HA 0.631 5.088 4.460 -0.006 0.000 0.346 363 C C 0.363 175.490 174.990 0.229 0.000 1.245 363 C CA -0.975 58.063 59.018 0.032 0.000 1.804 363 C CB 1.822 29.481 27.740 -0.134 0.000 2.279 363 C HN 0.556 nan 8.230 nan 0.000 0.498 364 V N 2.088 122.053 119.914 0.084 0.000 2.572 364 V HA 0.508 4.624 4.120 -0.006 0.000 0.291 364 V C 0.573 176.841 176.094 0.290 0.000 1.039 364 V CA 0.659 63.030 62.300 0.119 0.000 1.055 364 V CB 0.525 32.084 31.823 -0.441 0.000 0.969 364 V HN 1.108 nan 8.190 nan 0.000 0.482 365 A N 4.475 127.508 122.820 0.355 0.000 2.569 365 A HA 0.921 5.237 4.320 -0.006 0.000 0.290 365 A C -0.605 177.076 177.584 0.161 0.000 1.136 365 A CA -0.584 51.522 52.037 0.116 0.000 0.710 365 A CB 2.129 21.002 19.000 -0.211 0.000 1.303 365 A HN 0.678 nan 8.150 nan 0.000 0.413 366 S N -0.844 114.887 115.700 0.051 0.000 2.570 366 S HA 0.601 5.067 4.470 -0.006 0.000 0.286 366 S C -0.880 173.726 174.600 0.010 0.000 1.099 366 S CA -0.544 57.706 58.200 0.083 0.000 0.913 366 S CB 1.786 65.072 63.200 0.144 0.000 1.085 366 S HN 0.767 nan 8.310 nan 0.000 0.480 367 V N 2.785 122.705 119.914 0.009 0.000 2.408 367 V HA 0.285 4.402 4.120 -0.006 0.000 0.267 367 V C 1.215 177.310 176.094 0.001 0.000 1.047 367 V CA 0.033 62.333 62.300 0.000 0.000 0.937 367 V CB 0.596 32.408 31.823 -0.020 0.000 0.999 367 V HN 1.165 nan 8.190 nan 0.000 0.472 368 T N -0.703 113.832 114.554 -0.032 0.000 3.044 368 T HA 0.263 4.610 4.350 -0.006 0.000 0.260 368 T C 0.060 174.762 174.700 0.004 0.000 1.019 368 T CA -0.143 61.936 62.100 -0.035 0.000 0.921 368 T CB 0.262 69.069 68.868 -0.102 0.000 1.053 368 T HN 0.567 nan 8.240 nan 0.000 0.533 369 D N -0.055 120.356 120.400 0.017 0.000 2.706 369 D HA 0.436 5.073 4.640 -0.006 0.000 0.227 369 D C -1.857 174.605 176.300 0.272 0.000 1.233 369 D CA -0.382 53.726 54.000 0.180 0.000 0.768 369 D CB 2.335 43.283 40.800 0.248 0.000 1.490 369 D HN 0.002 nan 8.370 nan 0.000 0.458 370 V N 2.134 122.309 119.914 0.434 0.000 2.577 370 V HA 0.651 4.768 4.120 -0.006 0.000 0.303 370 V C -0.527 175.903 176.094 0.560 0.000 1.042 370 V CA -0.679 61.909 62.300 0.481 0.000 0.872 370 V CB 1.991 34.003 31.823 0.315 0.000 0.998 370 V HN 0.449 nan 8.190 nan 0.000 0.423 371 V N 4.077 124.341 119.914 0.584 0.000 2.524 371 V HA 0.469 4.585 4.120 -0.006 0.000 0.297 371 V C 0.183 176.459 176.094 0.305 0.000 1.035 371 V CA -0.341 62.226 62.300 0.445 0.000 0.867 371 V CB 1.274 33.313 31.823 0.359 0.000 1.004 371 V HN 1.032 nan 8.190 nan 0.000 0.426 372 D N 2.559 123.122 120.400 0.272 0.000 3.996 372 D HA -0.271 4.365 4.640 -0.006 0.000 0.140 372 D C 1.446 177.868 176.300 0.203 0.000 0.829 372 D CA 2.008 56.137 54.000 0.215 0.000 1.111 372 D CB -0.688 40.220 40.800 0.180 0.000 0.516 372 D HN 0.671 nan 8.370 nan 0.000 0.517 373 S N 0.938 116.739 115.700 0.169 0.000 2.577 373 S HA 0.209 4.675 4.470 -0.006 0.000 0.219 373 S C 0.449 175.145 174.600 0.161 0.000 0.962 373 S CA 0.244 58.540 58.200 0.159 0.000 0.921 373 S CB 0.182 63.455 63.200 0.122 0.000 0.789 373 S HN 0.210 nan 8.310 nan 0.000 0.497 374 R N -0.007 120.613 120.500 0.200 0.000 2.888 374 R HA 0.646 4.982 4.340 -0.006 0.000 0.266 374 R C -1.142 175.400 176.300 0.403 0.000 1.020 374 R CA -0.819 55.389 56.100 0.180 0.000 0.963 374 R CB 1.285 31.672 30.300 0.145 0.000 1.197 374 R HN 0.303 nan 8.270 nan 0.000 0.481 375 F N -0.737 119.346 119.950 0.222 0.000 2.620 375 F HA 0.674 5.198 4.527 -0.005 0.000 0.320 375 F C -1.284 174.406 175.800 -0.183 0.000 1.069 375 F CA -1.594 56.458 58.000 0.087 0.000 0.953 375 F CB 0.934 39.890 39.000 -0.073 0.000 1.322 375 F HN 0.188 nan 8.300 nan 0.000 0.479 376 L N 2.787 123.790 121.223 -0.367 0.000 2.287 376 L HA 0.674 5.010 4.340 -0.006 0.000 0.287 376 L C -1.084 175.556 176.870 -0.383 0.000 1.022 376 L CA -0.747 53.578 54.840 -0.858 0.000 0.814 376 L CB 1.402 42.644 42.059 -1.362 0.000 1.217 376 L HN 0.599 nan 8.230 nan 0.000 0.420 377 V N 5.198 124.820 119.914 -0.487 0.000 2.432 377 V HA 0.330 4.447 4.120 -0.006 0.000 0.275 377 V C -0.551 175.172 176.094 -0.618 0.000 1.043 377 V CA -0.458 61.527 62.300 -0.525 0.000 0.925 377 V CB 0.897 32.234 31.823 -0.809 0.000 0.985 377 V HN 0.880 nan 8.190 nan 0.000 0.466 378 H N 4.210 122.926 119.070 -0.590 0.000 2.637 378 H HA 0.590 5.142 4.556 -0.007 0.000 0.363 378 H C -1.401 173.619 175.328 -0.512 0.000 1.131 378 H CA -0.932 54.851 56.048 -0.441 0.000 1.183 378 H CB 1.403 31.063 29.762 -0.170 0.000 1.637 378 H HN 0.442 nan 8.280 nan 0.000 0.531 379 F N 2.861 122.447 119.950 -0.606 0.000 2.350 379 F HA 0.183 4.706 4.527 -0.007 0.000 0.365 379 F C 0.079 175.765 175.800 -0.190 0.000 1.122 379 F CA -0.910 56.937 58.000 -0.254 0.000 1.139 379 F CB 0.390 39.298 39.000 -0.153 0.000 1.220 379 F HN 0.565 nan 8.300 nan 0.000 0.499 380 D N 2.916 123.413 120.400 0.161 0.000 2.819 380 D HA -0.162 4.475 4.640 -0.006 0.000 0.236 380 D C 0.989 177.369 176.300 0.133 0.000 1.181 380 D CA 1.148 55.287 54.000 0.233 0.000 0.855 380 D CB -0.120 40.837 40.800 0.261 0.000 1.146 380 D HN 0.614 nan 8.370 nan 0.000 0.540 381 N N 0.439 119.228 118.700 0.149 0.000 2.753 381 N HA -0.215 4.521 4.740 -0.006 0.000 0.251 381 N C -1.096 174.313 175.510 -0.169 0.000 1.097 381 N CA 0.842 53.882 53.050 -0.017 0.000 0.786 381 N CB -0.859 37.543 38.487 -0.142 0.000 1.137 381 N HN 0.541 nan 8.380 nan 0.000 0.566 382 W N 0.263 121.620 121.300 0.096 0.000 2.485 382 W HA 0.396 5.052 4.660 -0.007 0.000 0.364 382 W C 0.723 177.365 176.519 0.206 0.000 1.171 382 W CA -0.652 56.765 57.345 0.120 0.000 1.304 382 W CB 0.327 29.840 29.460 0.089 0.000 1.335 382 W HN -0.009 nan 8.180 nan 0.000 0.643 383 D N 0.887 121.639 120.400 0.587 0.000 2.488 383 D HA -0.117 4.520 4.640 -0.006 0.000 0.238 383 D C 1.051 177.548 176.300 0.328 0.000 1.138 383 D CA 0.770 54.986 54.000 0.361 0.000 0.873 383 D CB 0.855 41.771 40.800 0.193 0.000 1.183 383 D HN 0.447 nan 8.370 nan 0.000 0.458 384 D N 1.398 121.962 120.400 0.274 0.000 2.149 384 D HA -0.260 4.376 4.640 -0.006 0.000 0.194 384 D C 1.685 178.063 176.300 0.130 0.000 1.001 384 D CA 2.395 56.562 54.000 0.279 0.000 0.849 384 D CB -0.028 40.935 40.800 0.271 0.000 0.939 384 D HN 0.553 nan 8.370 nan 0.000 0.449 385 T N -2.748 111.745 114.554 -0.102 0.000 2.996 385 T HA -0.207 4.139 4.350 -0.006 0.000 0.271 385 T C 1.423 175.988 174.700 -0.225 0.000 1.126 385 T CA 0.874 62.780 62.100 -0.325 0.000 1.103 385 T CB -0.701 67.859 68.868 -0.513 0.000 0.870 385 T HN 0.250 nan 8.240 nan 0.000 0.528 386 Y N 1.640 122.006 120.300 0.110 0.000 2.546 386 Y HA 0.251 4.798 4.550 -0.005 0.000 0.287 386 Y C 0.810 176.902 175.900 0.320 0.000 1.158 386 Y CA -1.261 56.943 58.100 0.173 0.000 1.307 386 Y CB -0.424 38.119 38.460 0.139 0.000 1.036 386 Y HN 0.268 nan 8.280 nan 0.000 0.532 387 D N 0.417 121.002 120.400 0.308 0.000 2.378 387 D HA 0.119 4.756 4.640 -0.006 0.000 0.238 387 D C -0.458 175.927 176.300 0.143 0.000 1.180 387 D CA 0.614 54.678 54.000 0.106 0.000 0.895 387 D CB 0.409 41.224 40.800 0.024 0.000 1.192 387 D HN 0.306 nan 8.370 nan 0.000 0.438 388 Y N -3.156 117.096 120.300 -0.080 0.000 2.521 388 Y HA 0.441 4.987 4.550 -0.006 0.000 0.328 388 Y C -1.718 174.066 175.900 -0.193 0.000 1.151 388 Y CA -1.661 56.398 58.100 -0.068 0.000 1.054 388 Y CB 0.176 38.636 38.460 -0.000 0.000 1.338 388 Y HN 0.222 nan 8.280 nan 0.000 0.453 389 W N 2.499 123.843 121.300 0.073 0.000 2.287 389 W HA 0.609 5.265 4.660 -0.007 0.000 0.313 389 W C -0.446 175.985 176.519 -0.147 0.000 1.267 389 W CA 0.102 57.400 57.345 -0.079 0.000 1.201 389 W CB 1.198 30.622 29.460 -0.060 0.000 1.196 389 W HN 0.781 nan 8.180 nan 0.000 0.536 390 C N 2.047 121.155 119.300 -0.319 0.000 3.161 390 C HA 0.611 5.067 4.460 -0.006 0.000 0.330 390 C C -0.190 174.282 174.990 -0.863 0.000 1.396 390 C CA -0.841 57.865 59.018 -0.520 0.000 1.536 390 C CB 1.908 29.253 27.740 -0.659 0.000 1.978 390 C HN 0.678 nan 8.230 nan 0.000 0.454 391 D N -0.513 119.530 120.400 -0.595 0.000 2.531 391 D HA 0.339 4.975 4.640 -0.006 0.000 0.244 391 D C -2.623 173.554 176.300 -0.205 0.000 1.090 391 D CA -1.166 52.619 54.000 -0.358 0.000 0.989 391 D CB 1.209 41.945 40.800 -0.106 0.000 1.433 391 D HN 0.069 nan 8.370 nan 0.000 0.492 392 P HA -0.100 nan 4.420 nan 0.000 0.223 392 P C 1.157 178.514 177.300 0.096 0.000 1.144 392 P CA 1.362 64.483 63.100 0.035 0.000 0.783 392 P CB 0.069 31.869 31.700 0.165 0.000 0.771 393 S N -3.074 112.658 115.700 0.054 0.000 2.577 393 S HA 0.124 4.590 4.470 -0.006 0.000 0.219 393 S C 0.901 175.503 174.600 0.003 0.000 0.962 393 S CA -0.429 57.805 58.200 0.056 0.000 0.921 393 S CB -0.790 62.443 63.200 0.055 0.000 0.789 393 S HN -0.004 nan 8.310 nan 0.000 0.497 394 S N 3.531 119.227 115.700 -0.007 0.000 2.552 394 S HA 0.174 4.641 4.470 -0.006 0.000 0.289 394 S C -1.265 173.238 174.600 -0.161 0.000 1.304 394 S CA -0.885 57.289 58.200 -0.043 0.000 1.063 394 S CB 0.732 63.958 63.200 0.044 0.000 0.848 394 S HN 0.336 nan 8.310 nan 0.000 0.499 395 P HA 0.085 nan 4.420 nan 0.000 0.249 395 P C -0.079 176.778 177.300 -0.739 0.000 1.229 395 P CA 0.479 63.157 63.100 -0.703 0.000 0.788 395 P CB -0.062 30.815 31.700 -1.371 0.000 1.072 396 Y N 0.824 120.980 120.300 -0.240 0.000 2.458 396 Y HA 0.270 4.817 4.550 -0.005 0.000 0.256 396 Y C 1.533 177.275 175.900 -0.262 0.000 1.159 396 Y CA -0.527 57.458 58.100 -0.192 0.000 1.261 396 Y CB -0.052 38.380 38.460 -0.047 0.000 1.119 396 Y HN -0.050 nan 8.280 nan 0.000 0.524 397 I N -2.330 118.074 120.570 -0.276 0.000 2.530 397 I HA 0.593 4.759 4.170 -0.006 0.000 0.297 397 I C -0.729 174.984 176.117 -0.672 0.000 1.011 397 I CA -0.753 60.431 61.300 -0.193 0.000 1.107 397 I CB 2.009 40.189 38.000 0.300 0.000 1.285 397 I HN -0.124 nan 8.210 nan 0.000 0.436 398 H N 3.431 122.328 119.070 -0.288 0.000 2.928 398 H HA 0.536 5.089 4.556 -0.006 0.000 0.371 398 H C -2.758 172.054 175.328 -0.860 0.000 1.186 398 H CA -1.748 53.820 56.048 -0.800 0.000 1.134 398 H CB 2.344 31.512 29.762 -0.989 0.000 1.824 398 H HN 0.459 nan 8.280 nan 0.000 0.554 399 P HA 0.029 nan 4.420 nan 0.000 0.274 399 P C 0.118 177.275 177.300 -0.237 0.000 1.237 399 P CA -0.444 62.270 63.100 -0.643 0.000 0.793 399 P CB 1.091 32.470 31.700 -0.536 0.000 0.977 400 V N 1.827 121.551 119.914 -0.318 0.000 2.584 400 V HA 0.152 4.269 4.120 -0.006 0.000 0.303 400 V C 1.827 177.739 176.094 -0.305 0.000 1.035 400 V CA 2.315 64.254 62.300 -0.601 0.000 1.172 400 V CB -0.728 30.481 31.823 -1.023 0.000 0.896 400 V HN 1.109 nan 8.190 nan 0.000 0.486 401 G N 4.233 112.986 108.800 -0.079 0.000 2.213 401 G HA2 -0.309 3.648 3.960 -0.006 0.000 0.226 401 G HA3 -0.309 3.648 3.960 -0.006 0.000 0.226 401 G C 0.520 175.504 174.900 0.141 0.000 0.992 401 G CA 0.548 45.702 45.100 0.090 0.000 0.632 401 G HN 0.856 nan 8.290 nan 0.000 0.511 402 W N 0.891 122.171 121.300 -0.034 0.000 2.317 402 W HA -0.146 4.510 4.660 -0.006 0.000 0.318 402 W C 2.621 179.106 176.519 -0.056 0.000 1.227 402 W CA 2.900 60.194 57.345 -0.085 0.000 1.269 402 W CB -0.791 28.581 29.460 -0.147 0.000 1.155 402 W HN 0.380 nan 8.180 nan 0.000 0.484 403 C N -0.261 119.157 119.300 0.197 0.000 2.398 403 C HA -0.287 4.169 4.460 -0.006 0.000 0.276 403 C C 2.774 177.695 174.990 -0.114 0.000 1.222 403 C CA 1.766 60.787 59.018 0.005 0.000 1.746 403 C CB -1.495 26.361 27.740 0.194 0.000 2.039 403 C HN 0.534 nan 8.230 nan 0.000 0.470 404 Q N 0.558 120.358 119.800 -0.000 0.000 2.096 404 Q HA -0.222 4.114 4.340 -0.006 0.000 0.204 404 Q C 2.108 178.043 176.000 -0.108 0.000 0.982 404 Q CA 1.616 57.408 55.803 -0.019 0.000 0.850 404 Q CB -0.099 28.672 28.738 0.056 0.000 0.901 404 Q HN 0.656 nan 8.270 nan 0.000 0.422 405 K N -0.423 119.878 120.400 -0.165 0.000 2.288 405 K HA -0.095 4.221 4.320 -0.006 0.000 0.201 405 K C 1.917 178.320 176.600 -0.328 0.000 1.048 405 K CA 0.712 56.872 56.287 -0.212 0.000 0.956 405 K CB 0.195 32.577 32.500 -0.197 0.000 0.746 405 K HN 0.153 nan 8.250 nan 0.000 0.461 406 Q N -0.536 118.957 119.800 -0.510 0.000 2.424 406 Q HA 0.059 4.396 4.340 -0.006 0.000 0.204 406 Q C 0.783 176.583 176.000 -0.334 0.000 0.933 406 Q CA 0.662 56.119 55.803 -0.577 0.000 0.929 406 Q CB 0.823 28.920 28.738 -1.067 0.000 1.037 406 Q HN 0.477 nan 8.270 nan 0.000 0.511 407 G N 1.646 110.304 108.800 -0.237 0.000 2.225 407 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.264 407 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.264 407 G C -0.191 174.635 174.900 -0.125 0.000 1.060 407 G CA 0.401 45.416 45.100 -0.141 0.000 0.833 407 G HN 0.213 nan 8.290 nan 0.000 0.498 408 K N 0.255 120.573 120.400 -0.136 0.000 2.281 408 K HA 0.589 4.906 4.320 -0.006 0.000 0.242 408 K C -2.372 174.215 176.600 -0.021 0.000 0.971 408 K CA -1.976 54.264 56.287 -0.080 0.000 0.834 408 K CB 2.396 34.842 32.500 -0.090 0.000 1.181 408 K HN 0.077 nan 8.250 nan 0.000 0.435 409 P HA 0.117 nan 4.420 nan 0.000 0.281 409 P C -1.181 176.131 177.300 0.020 0.000 1.252 409 P CA -0.480 62.621 63.100 0.002 0.000 0.778 409 P CB 0.675 32.367 31.700 -0.013 0.000 0.895 410 L N 3.652 124.886 121.223 0.018 0.000 2.296 410 L HA 0.390 4.726 4.340 -0.006 0.000 0.286 410 L C -0.120 176.692 176.870 -0.097 0.000 1.023 410 L CA 0.031 54.878 54.840 0.011 0.000 0.812 410 L CB 1.321 43.416 42.059 0.061 0.000 1.223 410 L HN 0.258 nan 8.230 nan 0.000 0.421 411 T N 7.794 122.275 114.554 -0.121 0.000 2.737 411 T HA 0.343 4.690 4.350 -0.006 0.000 0.296 411 T C -2.400 172.142 174.700 -0.263 0.000 0.922 411 T CA -0.720 61.285 62.100 -0.159 0.000 1.079 411 T CB 0.515 69.269 68.868 -0.191 0.000 0.892 411 T HN 0.514 nan 8.240 nan 0.000 0.514 412 P HA 0.308 nan 4.420 nan 0.000 0.274 412 P C -2.748 174.355 177.300 -0.328 0.000 1.256 412 P CA -1.878 60.748 63.100 -0.791 0.000 0.795 412 P CB -0.225 31.005 31.700 -0.783 0.000 1.038 413 P HA 0.029 nan 4.420 nan 0.000 0.269 413 P C -0.023 177.098 177.300 -0.298 0.000 1.211 413 P CA 0.281 63.241 63.100 -0.233 0.000 0.781 413 P CB 0.136 31.684 31.700 -0.253 0.000 0.877 414 Q N 1.791 121.105 119.800 -0.810 0.000 2.337 414 Q HA -0.021 4.315 4.340 -0.006 0.000 0.270 414 Q C 0.017 175.789 176.000 -0.380 0.000 1.002 414 Q CA 0.169 55.414 55.803 -0.930 0.000 0.888 414 Q CB -0.178 27.676 28.738 -1.473 0.000 1.222 414 Q HN 0.440 nan 8.270 nan 0.000 0.400 415 D N 1.658 121.914 120.400 -0.240 0.000 2.955 415 D HA -0.301 4.336 4.640 -0.006 0.000 0.226 415 D C -0.801 175.462 176.300 -0.060 0.000 1.178 415 D CA 0.825 54.752 54.000 -0.121 0.000 0.808 415 D CB -1.857 38.868 40.800 -0.125 0.000 1.099 415 D HN 0.555 nan 8.370 nan 0.000 0.421 416 Y N 1.163 121.375 120.300 -0.147 0.000 2.544 416 Y HA 0.270 4.816 4.550 -0.006 0.000 0.330 416 Y C -1.897 173.977 175.900 -0.043 0.000 1.136 416 Y CA -1.631 56.413 58.100 -0.094 0.000 1.417 416 Y CB 0.602 38.978 38.460 -0.139 0.000 1.229 416 Y HN -0.193 nan 8.280 nan 0.000 0.532 417 P HA -0.065 nan 4.420 nan 0.000 0.260 417 P C -0.571 176.586 177.300 -0.238 0.000 1.172 417 P CA 0.949 63.838 63.100 -0.352 0.000 0.760 417 P CB 0.224 31.698 31.700 -0.378 0.000 0.773 418 D N 3.970 124.325 120.400 -0.075 0.000 2.737 418 D HA -0.145 4.491 4.640 -0.006 0.000 0.238 418 D C -1.511 174.856 176.300 0.111 0.000 1.157 418 D CA 0.162 54.166 54.000 0.008 0.000 0.694 418 D CB -0.844 39.955 40.800 -0.002 0.000 1.021 418 D HN 0.228 nan 8.370 nan 0.000 0.420 419 P HA -0.186 nan 4.420 nan 0.000 0.217 419 P C 1.225 178.612 177.300 0.144 0.000 1.158 419 P CA 1.419 64.624 63.100 0.176 0.000 0.887 419 P CB 0.116 31.866 31.700 0.084 0.000 0.792 420 D N -1.129 119.325 120.400 0.090 0.000 2.172 420 D HA -0.142 4.494 4.640 -0.006 0.000 0.196 420 D C 0.653 177.008 176.300 0.091 0.000 0.999 420 D CA 1.157 55.200 54.000 0.071 0.000 0.856 420 D CB -0.548 40.279 40.800 0.046 0.000 0.934 420 D HN 0.253 nan 8.370 nan 0.000 0.453 421 N N 0.080 118.850 118.700 0.116 0.000 2.538 421 N HA 0.052 4.788 4.740 -0.006 0.000 0.291 421 N C 0.028 175.630 175.510 0.153 0.000 1.323 421 N CA -0.294 52.820 53.050 0.108 0.000 0.934 421 N CB 0.014 38.542 38.487 0.070 0.000 1.255 421 N HN 0.099 nan 8.380 nan 0.000 0.509 425 E N 1.459 121.773 120.200 0.189 0.000 2.077 425 E HA -0.242 4.104 4.350 -0.006 0.000 0.193 425 E C 1.711 178.362 176.600 0.085 0.000 0.989 425 E CA 1.619 58.090 56.400 0.119 0.000 0.800 425 E CB 0.147 29.889 29.700 0.071 0.000 0.746 425 E HN -0.016 nan 8.360 nan 0.000 0.452 426 K N -0.276 120.146 120.400 0.036 0.000 2.026 426 K HA -0.188 4.128 4.320 -0.006 0.000 0.208 426 K C 1.985 178.657 176.600 0.120 0.000 1.048 426 K CA 1.440 57.756 56.287 0.048 0.000 0.929 426 K CB -0.518 31.990 32.500 0.012 0.000 0.713 426 K HN 0.187 nan 8.250 nan 0.000 0.439 427 Y N 0.856 121.110 120.300 -0.076 0.000 2.224 427 Y HA -0.125 4.422 4.550 -0.006 0.000 0.289 427 Y C 1.462 177.449 175.900 0.144 0.000 1.146 427 Y CA 1.422 59.534 58.100 0.019 0.000 1.182 427 Y CB -0.135 38.231 38.460 -0.158 0.000 0.983 427 Y HN -0.009 nan 8.280 nan 0.000 0.524 428 L N -0.220 121.087 121.223 0.140 0.000 2.201 428 L HA -0.156 4.181 4.340 -0.006 0.000 0.212 428 L C 2.471 179.339 176.870 -0.002 0.000 1.105 428 L CA 1.638 56.503 54.840 0.042 0.000 0.775 428 L CB -0.494 41.630 42.059 0.108 0.000 0.913 428 L HN 0.249 nan 8.230 nan 0.000 0.440 429 E N 0.668 120.887 120.200 0.032 0.000 2.072 429 E HA -0.218 4.129 4.350 -0.006 0.000 0.190 429 E C 1.930 178.539 176.600 0.015 0.000 0.982 429 E CA 1.077 57.492 56.400 0.024 0.000 0.803 429 E CB 0.132 29.855 29.700 0.038 0.000 0.755 429 E HN 0.490 nan 8.360 nan 0.000 0.453 430 E N -0.409 119.809 120.200 0.031 0.000 2.110 430 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 430 E C 2.018 178.610 176.600 -0.013 0.000 0.988 430 E CA 1.701 58.126 56.400 0.042 0.000 0.804 430 E CB 0.017 29.798 29.700 0.135 0.000 0.745 430 E HN 0.412 nan 8.360 nan 0.000 0.458 431 T N -3.601 110.892 114.554 -0.101 0.000 3.037 431 T HA 0.243 4.590 4.350 -0.006 0.000 0.251 431 T C 1.603 176.263 174.700 -0.067 0.000 1.079 431 T CA 0.366 62.395 62.100 -0.118 0.000 1.067 431 T CB 0.626 69.333 68.868 -0.267 0.000 0.948 431 T HN 0.255 nan 8.240 nan 0.000 0.496 432 G N 1.546 110.316 108.800 -0.049 0.000 2.166 432 G HA2 -0.069 3.887 3.960 -0.006 0.000 0.260 432 G HA3 -0.069 3.887 3.960 -0.006 0.000 0.260 432 G C 0.262 175.144 174.900 -0.031 0.000 0.986 432 G CA 0.059 45.143 45.100 -0.027 0.000 0.683 432 G HN 1.195 nan 8.290 nan 0.000 0.527 433 A N -0.151 122.641 122.820 -0.046 0.000 2.302 433 A HA 0.851 5.167 4.320 -0.006 0.000 0.285 433 A C 0.750 178.317 177.584 -0.028 0.000 1.105 433 A CA 0.755 52.771 52.037 -0.035 0.000 0.816 433 A CB 0.845 19.823 19.000 -0.035 0.000 1.067 433 A HN 1.854 nan 8.150 nan 0.000 0.489 434 S N 0.520 116.198 115.700 -0.037 0.000 2.690 434 S HA 0.774 5.240 4.470 -0.006 0.000 0.291 434 S C 0.034 174.582 174.600 -0.086 0.000 1.138 434 S CA -0.127 58.041 58.200 -0.054 0.000 1.013 434 S CB 1.525 64.693 63.200 -0.054 0.000 1.053 434 S HN 1.709 nan 8.310 nan 0.000 0.539 435 A N 1.485 124.232 122.820 -0.123 0.000 2.310 435 A HA 0.608 4.924 4.320 -0.006 0.000 0.299 435 A C 0.044 177.508 177.584 -0.199 0.000 1.147 435 A CA -0.808 51.118 52.037 -0.185 0.000 0.818 435 A CB 0.220 19.072 19.000 -0.247 0.000 1.096 435 A HN 0.923 nan 8.150 nan 0.000 0.495 436 V N 4.937 124.711 119.914 -0.234 0.000 2.557 436 V HA 0.087 4.204 4.120 -0.006 0.000 0.301 436 V C -1.582 174.307 176.094 -0.341 0.000 1.026 436 V CA -0.485 61.552 62.300 -0.438 0.000 1.137 436 V CB 0.166 31.609 31.823 -0.634 0.000 0.917 436 V HN 0.847 nan 8.190 nan 0.000 0.484 437 P HA 0.069 nan 4.420 nan 0.000 0.268 437 P C 0.970 178.038 177.300 -0.385 0.000 1.204 437 P CA 0.040 62.910 63.100 -0.384 0.000 0.768 437 P CB 0.757 32.215 31.700 -0.403 0.000 0.842 438 T N 2.429 116.949 114.554 -0.057 0.000 2.653 438 T HA -0.177 4.169 4.350 -0.006 0.000 0.268 438 T C 1.526 176.313 174.700 0.144 0.000 1.035 438 T CA 1.917 64.091 62.100 0.123 0.000 1.154 438 T CB -0.692 68.242 68.868 0.110 0.000 0.862 438 T HN 0.654 nan 8.240 nan 0.000 0.441 439 W N 1.953 123.312 121.300 0.099 0.000 2.387 439 W HA 0.068 4.724 4.660 -0.006 0.000 0.272 439 W C 2.068 178.618 176.519 0.052 0.000 1.224 439 W CA 0.577 57.967 57.345 0.075 0.000 1.210 439 W CB -1.011 28.466 29.460 0.028 0.000 1.125 439 W HN 0.287 nan 8.180 nan 0.000 0.572 440 A N 0.887 123.195 122.820 -0.853 0.000 2.067 440 A HA 0.008 4.324 4.320 -0.006 0.000 0.219 440 A C 0.496 177.880 177.584 -0.333 0.000 1.158 440 A CA 0.325 51.801 52.037 -0.935 0.000 0.661 440 A CB -1.194 16.783 19.000 -1.705 0.000 0.801 440 A HN 0.177 nan 8.150 nan 0.000 0.452 441 F N 0.902 120.810 119.950 -0.069 0.000 2.434 441 F HA 0.280 4.803 4.527 -0.006 0.000 0.358 441 F C 0.598 176.467 175.800 0.115 0.000 1.136 441 F CA 0.166 58.223 58.000 0.095 0.000 1.157 441 F CB 0.704 39.733 39.000 0.048 0.000 1.167 441 F HN -0.026 nan 8.300 nan 0.000 0.539 442 K N 3.467 124.023 120.400 0.259 0.000 2.602 442 K HA 0.255 4.572 4.320 -0.006 0.000 0.201 442 K C -0.501 176.195 176.600 0.159 0.000 1.070 442 K CA -0.536 55.870 56.287 0.199 0.000 1.026 442 K CB 1.546 34.153 32.500 0.178 0.000 1.534 442 K HN 0.441 nan 8.250 nan 0.000 0.560 443 V N 2.997 123.004 119.914 0.155 0.000 2.694 443 V HA -0.037 4.080 4.120 -0.006 0.000 0.306 443 V C 0.622 176.764 176.094 0.080 0.000 1.054 443 V CA 0.057 62.409 62.300 0.086 0.000 1.161 443 V CB 0.082 31.942 31.823 0.062 0.000 0.916 443 V HN 0.664 nan 8.190 nan 0.000 0.490 444 R N 7.710 128.240 120.500 0.051 0.000 2.637 444 R HA 0.539 4.875 4.340 -0.006 0.000 0.269 444 R C -2.400 173.979 176.300 0.131 0.000 1.089 444 R CA -1.345 54.804 56.100 0.082 0.000 1.177 444 R CB 0.041 30.384 30.300 0.072 0.000 1.091 444 R HN 0.596 nan 8.270 nan 0.000 0.540 445 P HA 0.288 nan 4.420 nan 0.000 0.276 445 P C -2.557 174.820 177.300 0.128 0.000 1.252 445 P CA -1.696 61.472 63.100 0.114 0.000 0.802 445 P CB 0.012 31.751 31.700 0.065 0.000 1.035 446 P HA 0.059 nan 4.420 nan 0.000 0.269 446 P C -0.074 177.163 177.300 -0.105 0.000 1.215 446 P CA 0.315 63.304 63.100 -0.186 0.000 0.780 446 P CB -0.069 31.435 31.700 -0.326 0.000 0.898 447 H N -1.584 117.504 119.070 0.029 0.000 2.660 447 H HA 0.349 4.902 4.556 -0.005 0.000 0.374 447 H C 0.077 175.423 175.328 0.031 0.000 1.291 447 H CA -0.279 55.815 56.048 0.076 0.000 1.437 447 H CB 0.120 30.011 29.762 0.215 0.000 1.509 447 H HN 0.099 nan 8.280 nan 0.000 0.614 448 S N 0.601 116.394 115.700 0.155 0.000 2.651 448 S HA 0.199 4.665 4.470 -0.006 0.000 0.246 448 S C -0.755 173.883 174.600 0.064 0.000 1.039 448 S CA -0.547 57.673 58.200 0.034 0.000 1.013 448 S CB -0.554 62.605 63.200 -0.069 0.000 0.861 448 S HN 0.396 nan 8.310 nan 0.000 0.485 449 F N 2.016 122.133 119.950 0.280 0.000 2.484 449 F HA 0.346 4.870 4.527 -0.005 0.000 0.360 449 F C 0.376 176.230 175.800 0.090 0.000 1.101 449 F CA -0.127 57.905 58.000 0.053 0.000 1.251 449 F CB 0.459 39.363 39.000 -0.159 0.000 1.132 449 F HN 0.032 nan 8.300 nan 0.000 0.570 450 L N 3.257 124.595 121.223 0.192 0.000 2.333 450 L HA 0.490 4.827 4.340 -0.006 0.000 0.269 450 L C -0.551 176.384 176.870 0.107 0.000 1.010 450 L CA -1.430 53.485 54.840 0.125 0.000 0.818 450 L CB 1.688 43.786 42.059 0.065 0.000 1.306 450 L HN 0.180 nan 8.230 nan 0.000 0.430 451 V N 2.124 122.085 119.914 0.078 0.000 2.720 451 V HA -0.101 4.016 4.120 -0.006 0.000 0.307 451 V C 0.791 176.917 176.094 0.053 0.000 1.071 451 V CA 1.174 63.504 62.300 0.050 0.000 1.199 451 V CB 0.143 31.989 31.823 0.039 0.000 0.900 451 V HN 1.068 nan 8.190 nan 0.000 0.494 452 N N 0.830 119.561 118.700 0.052 0.000 2.980 452 N HA -0.180 4.556 4.740 -0.006 0.000 0.219 452 N C 0.085 175.657 175.510 0.103 0.000 0.883 452 N CA 0.600 53.694 53.050 0.073 0.000 1.018 452 N CB -0.761 37.763 38.487 0.062 0.000 1.041 452 N HN 0.619 nan 8.380 nan 0.000 0.592 453 M N 1.501 121.165 119.600 0.106 0.000 2.248 453 M HA 0.138 4.614 4.480 -0.006 0.000 0.337 453 M C 0.403 176.806 176.300 0.171 0.000 1.121 453 M CA 0.917 56.296 55.300 0.132 0.000 1.155 453 M CB 0.538 33.224 32.600 0.143 0.000 1.514 453 M HN -0.004 nan 8.290 nan 0.000 0.452 454 K N 3.413 123.936 120.400 0.205 0.000 2.118 454 K HA 0.852 5.168 4.320 -0.006 0.000 0.254 454 K C -0.677 176.040 176.600 0.194 0.000 0.961 454 K CA -0.677 55.783 56.287 0.289 0.000 0.876 454 K CB 1.656 34.472 32.500 0.526 0.000 1.077 454 K HN 0.652 nan 8.250 nan 0.000 0.440 455 L N -2.471 118.905 121.223 0.257 0.000 2.910 455 L HA 0.522 4.858 4.340 -0.006 0.000 0.271 455 L C -1.579 175.470 176.870 0.297 0.000 1.056 455 L CA -1.182 53.768 54.840 0.183 0.000 1.006 455 L CB 1.565 43.818 42.059 0.323 0.000 1.589 455 L HN 0.460 nan 8.230 nan 0.000 0.365 456 E N 0.256 120.593 120.200 0.228 0.000 2.222 456 E HA 0.788 5.135 4.350 -0.006 0.000 0.267 456 E C -1.138 175.563 176.600 0.168 0.000 0.884 456 E CA -0.857 55.700 56.400 0.263 0.000 0.764 456 E CB 2.365 32.239 29.700 0.290 0.000 1.169 456 E HN 0.807 nan 8.360 nan 0.000 0.413 457 A N 2.024 124.966 122.820 0.203 0.000 2.475 457 A HA 0.535 4.851 4.320 -0.006 0.000 0.301 457 A C -0.773 176.936 177.584 0.209 0.000 1.059 457 A CA -0.688 51.455 52.037 0.176 0.000 0.710 457 A CB 1.336 20.433 19.000 0.162 0.000 1.288 457 A HN 0.377 nan 8.150 nan 0.000 0.408 458 V N 2.446 122.422 119.914 0.103 0.000 2.572 458 V HA 0.090 4.206 4.120 -0.006 0.000 0.291 458 V C 0.410 176.498 176.094 -0.010 0.000 1.039 458 V CA -0.191 62.100 62.300 -0.015 0.000 1.055 458 V CB 1.047 32.839 31.823 -0.050 0.000 0.969 458 V HN 0.881 nan 8.190 nan 0.000 0.482 459 D N 5.119 125.371 120.400 -0.247 0.000 2.371 459 D HA 0.045 4.681 4.640 -0.006 0.000 0.256 459 D C 1.162 177.264 176.300 -0.330 0.000 1.193 459 D CA -0.344 53.392 54.000 -0.439 0.000 0.881 459 D CB 0.739 41.109 40.800 -0.718 0.000 1.143 459 D HN 0.652 nan 8.370 nan 0.000 0.473 460 R N 2.952 123.243 120.500 -0.349 0.000 2.363 460 R HA 0.173 4.510 4.340 -0.006 0.000 0.236 460 R C 1.079 177.206 176.300 -0.288 0.000 0.966 460 R CA -0.100 55.798 56.100 -0.338 0.000 1.100 460 R CB 0.312 30.325 30.300 -0.478 0.000 1.125 460 R HN 0.240 nan 8.270 nan 0.000 0.514 461 R N 0.281 120.587 120.500 -0.323 0.000 2.279 461 R HA 0.086 4.422 4.340 -0.006 0.000 0.195 461 R C -0.059 176.096 176.300 -0.241 0.000 0.905 461 R CA 0.414 56.345 56.100 -0.281 0.000 1.044 461 R CB 0.399 30.470 30.300 -0.381 0.000 1.056 461 R HN 0.162 nan 8.270 nan 0.000 0.535 462 N N 0.072 118.606 118.700 -0.278 0.000 2.884 462 N HA 0.072 4.809 4.740 -0.006 0.000 0.211 462 N C -2.398 172.940 175.510 -0.287 0.000 1.442 462 N CA -1.261 51.653 53.050 -0.226 0.000 0.757 462 N CB 1.067 39.416 38.487 -0.230 0.000 1.461 462 N HN -0.226 nan 8.380 nan 0.000 0.557 463 P HA -0.199 nan 4.420 nan 0.000 0.222 463 P C 0.897 177.709 177.300 -0.813 0.000 1.139 463 P CA 1.064 63.941 63.100 -0.371 0.000 0.790 463 P CB 0.178 31.797 31.700 -0.135 0.000 0.757 464 A N -1.105 121.244 122.820 -0.784 0.000 2.119 464 A HA 0.073 4.389 4.320 -0.006 0.000 0.216 464 A C 1.288 178.517 177.584 -0.592 0.000 1.152 464 A CA 0.531 51.908 52.037 -1.099 0.000 0.708 464 A CB -0.533 18.234 19.000 -0.388 0.000 0.805 464 A HN 0.199 nan 8.150 nan 0.000 0.460 465 L N -0.082 120.892 121.223 -0.414 0.000 2.346 465 L HA 0.573 4.910 4.340 -0.006 0.000 0.274 465 L C -0.848 175.866 176.870 -0.260 0.000 1.007 465 L CA -0.553 54.127 54.840 -0.266 0.000 0.818 465 L CB 1.979 43.856 42.059 -0.303 0.000 1.284 465 L HN 0.079 nan 8.230 nan 0.000 0.424 466 I N 2.444 122.927 120.570 -0.145 0.000 2.433 466 I HA 0.470 4.637 4.170 -0.006 0.000 0.292 466 I C -0.216 175.820 176.117 -0.134 0.000 1.001 466 I CA -0.483 60.744 61.300 -0.121 0.000 1.119 466 I CB 1.789 39.752 38.000 -0.062 0.000 1.289 466 I HN 0.591 nan 8.210 nan 0.000 0.438 467 R N 3.806 124.217 120.500 -0.149 0.000 2.923 467 R HA 0.677 5.014 4.340 -0.006 0.000 0.252 467 R C -1.035 175.314 176.300 0.081 0.000 1.130 467 R CA -1.084 54.927 56.100 -0.149 0.000 1.043 467 R CB 1.876 31.921 30.300 -0.426 0.000 1.205 467 R HN 0.245 nan 8.270 nan 0.000 0.495 468 V N 1.424 121.346 119.914 0.013 0.000 2.572 468 V HA 0.365 4.481 4.120 -0.006 0.000 0.291 468 V C 0.185 176.455 176.094 0.292 0.000 1.039 468 V CA 0.235 62.608 62.300 0.121 0.000 1.055 468 V CB 0.951 32.655 31.823 -0.198 0.000 0.969 468 V HN 0.892 nan 8.190 nan 0.000 0.482 469 A N 4.308 127.337 122.820 0.348 0.000 2.479 469 A HA 0.918 5.234 4.320 -0.006 0.000 0.296 469 A C -0.506 177.194 177.584 0.194 0.000 1.121 469 A CA -0.576 51.572 52.037 0.185 0.000 0.743 469 A CB 2.113 21.130 19.000 0.028 0.000 1.323 469 A HN 0.673 nan 8.150 nan 0.000 0.415 470 S N -0.668 115.070 115.700 0.063 0.000 2.549 470 S HA 0.520 4.986 4.470 -0.006 0.000 0.280 470 S C -0.823 173.746 174.600 -0.052 0.000 1.109 470 S CA -0.476 57.782 58.200 0.097 0.000 0.905 470 S CB 1.769 65.085 63.200 0.195 0.000 1.081 470 S HN 0.727 nan 8.310 nan 0.000 0.477 471 V N 3.186 123.077 119.914 -0.039 0.000 2.415 471 V HA 0.141 4.258 4.120 -0.006 0.000 0.267 471 V C 1.256 177.278 176.094 -0.120 0.000 1.042 471 V CA 0.232 62.449 62.300 -0.138 0.000 1.000 471 V CB 0.746 32.537 31.823 -0.053 0.000 1.015 471 V HN 0.952 nan 8.190 nan 0.000 0.478 472 E N 3.473 123.537 120.200 -0.227 0.000 2.140 472 E HA 0.041 4.387 4.350 -0.006 0.000 0.191 472 E C 0.412 176.927 176.600 -0.141 0.000 0.973 472 E CA 0.842 57.135 56.400 -0.178 0.000 0.829 472 E CB 0.338 29.884 29.700 -0.257 0.000 0.781 472 E HN 0.842 nan 8.360 nan 0.000 0.466 473 D N -1.638 118.626 120.400 -0.227 0.000 2.692 473 D HA 0.352 4.988 4.640 -0.006 0.000 0.290 473 D C -1.579 174.732 176.300 0.017 0.000 1.281 473 D CA -0.099 53.876 54.000 -0.042 0.000 0.804 473 D CB 1.620 42.475 40.800 0.092 0.000 1.331 473 D HN -0.048 nan 8.370 nan 0.000 0.432 474 V N -2.154 117.946 119.914 0.310 0.000 3.159 474 V HA 0.904 5.021 4.120 -0.006 0.000 0.308 474 V C -0.773 175.559 176.094 0.398 0.000 1.190 474 V CA -0.630 61.921 62.300 0.419 0.000 1.037 474 V CB 1.895 33.920 31.823 0.337 0.000 1.060 474 V HN 0.654 nan 8.190 nan 0.000 0.437 475 E N 0.003 120.415 120.200 0.354 0.000 2.446 475 E HA 0.396 4.743 4.350 -0.006 0.000 0.267 475 E C -0.462 176.136 176.600 -0.002 0.000 0.955 475 E CA -0.683 55.770 56.400 0.087 0.000 0.842 475 E CB 1.589 31.268 29.700 -0.036 0.000 1.504 475 E HN 0.724 nan 8.360 nan 0.000 0.438 476 D N 0.179 120.462 120.400 -0.195 0.000 2.123 476 D HA -0.127 4.509 4.640 -0.006 0.000 0.196 476 D C 1.021 176.954 176.300 -0.613 0.000 0.992 476 D CA 1.533 55.224 54.000 -0.515 0.000 0.833 476 D CB 0.095 40.494 40.800 -0.669 0.000 0.954 476 D HN 0.353 nan 8.370 nan 0.000 0.455 477 H N -1.025 118.116 119.070 0.118 0.000 3.058 477 H HA 0.347 4.899 4.556 -0.006 0.000 0.266 477 H C 0.260 175.755 175.328 0.278 0.000 1.135 477 H CA -0.033 56.152 56.048 0.228 0.000 1.174 477 H CB 1.437 31.199 29.762 -0.001 0.000 1.581 477 H HN 0.008 nan 8.280 nan 0.000 0.553 478 R N 0.972 121.691 120.500 0.364 0.000 2.837 478 R HA 0.592 4.928 4.340 -0.006 0.000 0.271 478 R C -0.414 176.038 176.300 0.253 0.000 0.993 478 R CA -0.838 55.415 56.100 0.254 0.000 0.931 478 R CB 2.941 33.447 30.300 0.344 0.000 1.206 478 R HN 0.037 nan 8.270 nan 0.000 0.474 479 I N -2.329 118.212 120.570 -0.049 0.000 2.846 479 I HA 0.573 4.739 4.170 -0.006 0.000 0.307 479 I C -0.886 174.853 176.117 -0.630 0.000 1.053 479 I CA -1.039 60.081 61.300 -0.301 0.000 1.050 479 I CB 2.305 39.906 38.000 -0.666 0.000 1.239 479 I HN 0.354 nan 8.210 nan 0.000 0.439 480 K N 4.604 124.368 120.400 -1.059 0.000 2.265 480 K HA 0.493 4.809 4.320 -0.006 0.000 0.267 480 K C -1.064 174.952 176.600 -0.975 0.000 0.994 480 K CA -0.711 54.708 56.287 -1.447 0.000 0.860 480 K CB 1.114 32.494 32.500 -1.866 0.000 1.099 480 K HN 0.553 nan 8.250 nan 0.000 0.448 481 I N 4.018 123.892 120.570 -1.161 0.000 2.428 481 I HA 0.130 4.296 4.170 -0.006 0.000 0.289 481 I C -0.090 175.506 176.117 -0.870 0.000 1.019 481 I CA -0.307 60.337 61.300 -1.093 0.000 1.351 481 I CB 0.817 37.840 38.000 -1.630 0.000 1.412 481 I HN 0.714 nan 8.210 nan 0.000 0.513 482 H N 6.107 124.758 119.070 -0.698 0.000 2.689 482 H HA 0.475 5.028 4.556 -0.004 0.000 0.346 482 H C -1.497 173.607 175.328 -0.372 0.000 1.037 482 H CA -0.578 55.160 56.048 -0.517 0.000 1.234 482 H CB 1.051 30.558 29.762 -0.426 0.000 1.572 482 H HN 0.230 nan 8.280 nan 0.000 0.524 483 F N 3.079 122.659 119.950 -0.618 0.000 2.421 483 F HA 0.171 4.700 4.527 0.002 0.000 0.358 483 F C 0.305 175.896 175.800 -0.348 0.000 1.115 483 F CA -0.649 57.146 58.000 -0.343 0.000 1.160 483 F CB 0.349 39.178 39.000 -0.285 0.000 1.123 483 F HN 0.581 nan 8.300 nan 0.000 0.508 484 D N 2.399 122.866 120.400 0.111 0.000 2.520 484 D HA 0.326 4.963 4.640 -0.006 0.000 0.243 484 D C 1.166 177.636 176.300 0.283 0.000 1.160 484 D CA 1.637 55.783 54.000 0.244 0.000 0.877 484 D CB 0.447 41.436 40.800 0.315 0.000 1.150 484 D HN 0.838 nan 8.370 nan 0.000 0.494 485 G N 1.049 110.000 108.800 0.251 0.000 2.176 485 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.232 485 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.232 485 G C -0.175 174.629 174.900 -0.161 0.000 0.986 485 G CA -0.411 44.708 45.100 0.032 0.000 0.643 485 G HN 0.415 nan 8.290 nan 0.000 0.522 486 W N 0.495 121.882 121.300 0.145 0.000 2.703 486 W HA 0.787 5.442 4.660 -0.007 0.000 0.359 486 W C 0.958 177.676 176.519 0.331 0.000 1.168 486 W CA -0.229 57.249 57.345 0.222 0.000 1.177 486 W CB 0.769 30.373 29.460 0.241 0.000 1.434 486 W HN 0.260 nan 8.180 nan 0.000 0.618 487 S N -0.180 115.865 115.700 0.574 0.000 2.592 487 S HA -0.064 4.403 4.470 -0.006 0.000 0.256 487 S C 0.759 175.597 174.600 0.396 0.000 1.369 487 S CA 0.162 58.567 58.200 0.340 0.000 0.984 487 S CB 0.196 63.418 63.200 0.036 0.000 0.919 487 S HN 0.576 nan 8.310 nan 0.000 0.576 488 H N 1.087 120.245 119.070 0.147 0.000 2.551 488 H HA 0.155 4.708 4.556 -0.005 0.000 0.271 488 H C 1.876 177.222 175.328 0.030 0.000 0.984 488 H CA 0.517 56.653 56.048 0.147 0.000 1.164 488 H CB -0.126 29.649 29.762 0.021 0.000 1.437 488 H HN 0.792 nan 8.280 nan 0.000 0.550 489 G N -0.105 108.665 108.800 -0.051 0.000 2.509 489 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.218 489 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.218 489 G C 0.785 175.575 174.900 -0.183 0.000 1.124 489 G CA 0.287 45.275 45.100 -0.188 0.000 0.776 489 G HN 0.328 nan 8.290 nan 0.000 0.547 490 Y N 1.087 121.492 120.300 0.175 0.000 2.523 490 Y HA 0.177 4.728 4.550 0.001 0.000 0.279 490 Y C 0.751 176.764 175.900 0.188 0.000 1.139 490 Y CA -1.337 56.865 58.100 0.170 0.000 1.296 490 Y CB -0.224 38.358 38.460 0.203 0.000 1.045 490 Y HN 0.041 nan 8.280 nan 0.000 0.538 491 D N 1.272 121.785 120.400 0.188 0.000 2.474 491 D HA 0.128 4.764 4.640 -0.006 0.000 0.232 491 D C -0.332 176.032 176.300 0.107 0.000 1.177 491 D CA 0.990 54.984 54.000 -0.010 0.000 0.876 491 D CB 0.271 41.005 40.800 -0.111 0.000 1.208 491 D HN 0.150 nan 8.370 nan 0.000 0.464 492 F N -1.904 117.876 119.950 -0.283 0.000 2.688 492 F HA 0.519 5.046 4.527 -0.000 0.000 0.308 492 F C -1.590 173.996 175.800 -0.357 0.000 1.117 492 F CA -1.597 56.281 58.000 -0.204 0.000 0.976 492 F CB 0.404 39.335 39.000 -0.116 0.000 1.291 492 F HN 0.151 nan 8.300 nan 0.000 0.439 493 W N 3.630 124.906 121.300 -0.040 0.000 2.303 493 W HA 0.752 5.409 4.660 -0.006 0.000 0.334 493 W C -0.456 176.016 176.519 -0.077 0.000 1.197 493 W CA -0.549 56.719 57.345 -0.129 0.000 1.262 493 W CB 1.398 30.827 29.460 -0.052 0.000 1.153 493 W HN 0.716 nan 8.180 nan 0.000 0.596 494 I N 1.894 122.504 120.570 0.067 0.000 2.787 494 I HA 0.093 4.259 4.170 -0.006 0.000 0.294 494 I C -0.947 175.181 176.117 0.019 0.000 1.365 494 I CA -0.825 60.477 61.300 0.002 0.000 1.029 494 I CB 1.462 39.374 38.000 -0.147 0.000 1.313 494 I HN 0.217 nan 8.210 nan 0.000 0.431 495 D N 5.212 125.666 120.400 0.091 0.000 2.443 495 D HA 0.110 4.747 4.640 -0.006 0.000 0.239 495 D C 0.898 177.209 176.300 0.018 0.000 1.136 495 D CA 0.459 54.536 54.000 0.129 0.000 0.879 495 D CB 1.723 42.639 40.800 0.193 0.000 1.195 495 D HN 0.660 nan 8.370 nan 0.000 0.443 496 A N 2.643 125.454 122.820 -0.016 0.000 2.070 496 A HA -0.184 4.132 4.320 -0.006 0.000 0.220 496 A C 1.257 178.824 177.584 -0.029 0.000 1.159 496 A CA 1.352 53.296 52.037 -0.154 0.000 0.656 496 A CB -0.092 18.874 19.000 -0.057 0.000 0.800 496 A HN 0.601 nan 8.150 nan 0.000 0.453 497 D N -1.969 118.463 120.400 0.054 0.000 2.368 497 D HA -0.014 4.622 4.640 -0.006 0.000 0.218 497 D C 0.411 176.734 176.300 0.039 0.000 1.112 497 D CA -0.443 53.593 54.000 0.061 0.000 0.834 497 D CB -0.854 39.987 40.800 0.068 0.000 0.953 497 D HN 0.474 nan 8.370 nan 0.000 0.505 498 H N 2.543 121.586 119.070 -0.044 0.000 2.964 498 H HA 0.030 4.582 4.556 -0.007 0.000 0.328 498 H C -1.372 173.896 175.328 -0.099 0.000 1.030 498 H CA -0.665 55.349 56.048 -0.055 0.000 1.445 498 H CB 1.632 31.359 29.762 -0.058 0.000 1.449 498 H HN -0.055 nan 8.280 nan 0.000 0.581 499 P HA -0.082 nan 4.420 nan 0.000 0.231 499 P C 0.125 177.339 177.300 -0.144 0.000 1.158 499 P CA 0.776 63.770 63.100 -0.176 0.000 0.763 499 P CB 0.437 32.036 31.700 -0.168 0.000 0.805 500 D N 0.328 120.811 120.400 0.139 0.000 2.388 500 D HA 0.177 4.813 4.640 -0.006 0.000 0.221 500 D C 0.848 176.990 176.300 -0.262 0.000 1.133 500 D CA 0.057 54.054 54.000 -0.005 0.000 0.831 500 D CB 0.233 41.140 40.800 0.180 0.000 0.962 500 D HN 0.387 nan 8.370 nan 0.000 0.502 501 I N -2.413 117.856 120.570 -0.503 0.000 2.569 501 I HA 0.505 4.672 4.170 -0.006 0.000 0.296 501 I C -0.516 175.152 176.117 -0.749 0.000 1.028 501 I CA -0.716 60.351 61.300 -0.388 0.000 1.082 501 I CB 2.382 40.293 38.000 -0.148 0.000 1.264 501 I HN -0.231 nan 8.210 nan 0.000 0.429 502 H N 2.836 121.777 119.070 -0.215 0.000 2.985 502 H HA 0.512 5.063 4.556 -0.007 0.000 0.360 502 H C -2.820 172.085 175.328 -0.705 0.000 1.221 502 H CA -1.613 54.053 56.048 -0.636 0.000 1.121 502 H CB 2.336 31.478 29.762 -1.032 0.000 1.854 502 H HN 0.431 nan 8.280 nan 0.000 0.551 503 P HA 0.147 nan 4.420 nan 0.000 0.274 503 P C -0.307 176.828 177.300 -0.274 0.000 1.231 503 P CA -0.370 62.316 63.100 -0.690 0.000 0.790 503 P CB 0.685 31.970 31.700 -0.692 0.000 0.951 504 A N 1.559 124.155 122.820 -0.373 0.000 2.565 504 A HA 0.361 4.678 4.320 -0.006 0.000 0.237 504 A C 1.498 178.852 177.584 -0.383 0.000 1.053 504 A CA 1.025 52.631 52.037 -0.717 0.000 0.755 504 A CB -1.586 16.411 19.000 -1.672 0.000 0.980 504 A HN 0.905 nan 8.150 nan 0.000 0.506 505 G N 0.774 109.526 108.800 -0.079 0.000 2.176 505 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.232 505 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.232 505 G C 0.783 175.753 174.900 0.117 0.000 0.986 505 G CA 0.935 46.096 45.100 0.102 0.000 0.643 505 G HN 1.288 nan 8.290 nan 0.000 0.522 506 W N 0.649 121.904 121.300 -0.076 0.000 2.355 506 W HA -0.067 4.587 4.660 -0.010 0.000 0.309 506 W C 2.602 179.063 176.519 -0.097 0.000 1.206 506 W CA 2.630 59.892 57.345 -0.138 0.000 1.284 506 W CB -0.642 28.694 29.460 -0.207 0.000 1.145 506 W HN 0.352 nan 8.180 nan 0.000 0.502 507 C N -0.686 118.721 119.300 0.178 0.000 2.413 507 C HA -0.230 4.226 4.460 -0.006 0.000 0.278 507 C C 3.135 178.108 174.990 -0.028 0.000 1.224 507 C CA 1.864 60.916 59.018 0.057 0.000 1.732 507 C CB -1.579 26.282 27.740 0.202 0.000 2.050 507 C HN 0.517 nan 8.230 nan 0.000 0.463 508 S N 0.393 116.129 115.700 0.059 0.000 2.374 508 S HA -0.222 4.245 4.470 -0.006 0.000 0.227 508 S C 1.820 176.396 174.600 -0.041 0.000 1.037 508 S CA 1.773 59.999 58.200 0.043 0.000 1.024 508 S CB -0.321 62.956 63.200 0.127 0.000 0.861 508 S HN 0.678 nan 8.310 nan 0.000 0.456 509 K N 0.095 120.437 120.400 -0.095 0.000 2.288 509 K HA -0.013 4.304 4.320 -0.006 0.000 0.201 509 K C 1.934 178.382 176.600 -0.252 0.000 1.048 509 K CA 1.499 57.694 56.287 -0.153 0.000 0.956 509 K CB -0.215 32.186 32.500 -0.165 0.000 0.746 509 K HN 0.693 nan 8.250 nan 0.000 0.461 510 T N -3.264 111.061 114.554 -0.381 0.000 3.069 510 T HA 0.210 4.557 4.350 -0.006 0.000 0.252 510 T C 1.164 175.733 174.700 -0.218 0.000 1.053 510 T CA 0.228 62.070 62.100 -0.430 0.000 0.964 510 T CB 0.654 68.997 68.868 -0.875 0.000 1.005 510 T HN 0.262 nan 8.240 nan 0.000 0.532 511 G N 1.113 109.830 108.800 -0.138 0.000 2.160 511 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.244 511 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.244 511 G C -0.194 174.683 174.900 -0.037 0.000 1.022 511 G CA 0.263 45.322 45.100 -0.067 0.000 0.741 511 G HN 0.951 nan 8.290 nan 0.000 0.508 512 H N 0.332 119.321 119.070 -0.135 0.000 2.469 512 H HA 0.590 5.141 4.556 -0.008 0.000 0.342 512 H C -2.461 172.830 175.328 -0.062 0.000 1.115 512 H CA -2.011 53.983 56.048 -0.090 0.000 1.204 512 H CB 1.925 31.630 29.762 -0.096 0.000 1.492 512 H HN 0.076 nan 8.280 nan 0.000 0.499 513 P HA 0.008 nan 4.420 nan 0.000 0.271 513 P C -1.208 176.127 177.300 0.057 0.000 1.226 513 P CA -0.295 62.760 63.100 -0.074 0.000 0.765 513 P CB 0.475 32.060 31.700 -0.193 0.000 0.835 514 L N 4.283 125.494 121.223 -0.019 0.000 2.275 514 L HA 0.286 4.622 4.340 -0.006 0.000 0.288 514 L C -0.209 176.509 176.870 -0.254 0.000 1.046 514 L CA -0.181 54.606 54.840 -0.088 0.000 0.805 514 L CB 0.787 42.782 42.059 -0.107 0.000 1.193 514 L HN 0.227 nan 8.230 nan 0.000 0.426 515 Q N 7.143 126.791 119.800 -0.253 0.000 2.314 515 Q HA 0.358 4.695 4.340 -0.006 0.000 0.257 515 Q C -2.252 173.480 176.000 -0.447 0.000 0.975 515 Q CA -1.900 53.727 55.803 -0.294 0.000 0.933 515 Q CB 0.778 29.378 28.738 -0.231 0.000 1.195 515 Q HN 0.486 nan 8.270 nan 0.000 0.426 516 P HA 0.164 nan 4.420 nan 0.000 0.273 516 P C -2.426 174.652 177.300 -0.371 0.000 1.250 516 P CA -1.227 61.337 63.100 -0.892 0.000 0.793 516 P CB -0.237 30.866 31.700 -0.996 0.000 1.011 517 P HA -0.002 nan 4.420 nan 0.000 0.267 517 P C 0.062 177.337 177.300 -0.042 0.000 1.200 517 P CA -0.215 62.866 63.100 -0.031 0.000 0.772 517 P CB 0.283 31.988 31.700 0.009 0.000 0.855 518 L N 2.743 123.884 121.223 -0.136 0.000 2.584 518 L HA 0.225 4.561 4.340 -0.006 0.000 0.272 518 L C 0.784 177.515 176.870 -0.232 0.000 1.195 518 L CA 0.876 55.480 54.840 -0.394 0.000 0.920 518 L CB -0.733 40.619 42.059 -1.177 0.000 1.173 518 L HN 0.562 nan 8.230 nan 0.000 0.489 519 G N 0.000 108.709 108.800 -0.151 0.000 5.446 519 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 519 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 519 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925