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 2ath_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 1.075 116.769 115.700 -0.009 0.000 2.351 208 S HA -0.215 4.260 4.470 0.009 0.000 0.220 208 S C 1.793 176.389 174.600 -0.007 0.000 1.035 208 S CA 1.772 59.964 58.200 -0.012 0.000 1.031 208 S CB -0.116 63.075 63.200 -0.015 0.000 0.928 208 S HN 0.652 nan 8.310 nan 0.000 0.433 209 A N 2.124 124.941 122.820 -0.006 0.000 1.927 209 A HA -0.244 4.081 4.320 0.009 0.000 0.220 209 A C 1.834 179.419 177.584 0.002 0.000 1.185 209 A CA 2.065 54.101 52.037 -0.003 0.000 0.639 209 A CB -0.830 18.169 19.000 -0.003 0.000 0.820 209 A HN 0.425 nan 8.150 nan 0.000 0.451 210 D N -0.043 120.358 120.400 0.001 0.000 2.084 210 D HA -0.087 4.558 4.640 0.009 0.000 0.196 210 D C 2.009 178.316 176.300 0.012 0.000 0.985 210 D CA 1.148 55.150 54.000 0.004 0.000 0.826 210 D CB -0.466 40.335 40.800 0.001 0.000 0.978 210 D HN 0.456 nan 8.370 nan 0.000 0.456 211 L N 0.614 121.844 121.223 0.011 0.000 2.127 211 L HA -0.153 4.193 4.340 0.009 0.000 0.211 211 L C 2.455 179.339 176.870 0.023 0.000 1.089 211 L CA 0.888 55.738 54.840 0.017 0.000 0.757 211 L CB -0.242 41.819 42.059 0.004 0.000 0.899 211 L HN -0.066 nan 8.230 nan 0.000 0.434 212 R N -0.042 120.467 120.500 0.014 0.000 2.115 212 R HA 0.023 4.368 4.340 0.009 0.000 0.226 212 R C 2.256 178.577 176.300 0.035 0.000 1.100 212 R CA 1.211 57.320 56.100 0.015 0.000 0.980 212 R CB -0.731 29.570 30.300 0.001 0.000 0.875 212 R HN 0.329 nan 8.270 nan 0.000 0.445 213 A N 1.098 123.939 122.820 0.035 0.000 1.897 213 A HA -0.099 4.226 4.320 0.009 0.000 0.215 213 A C 2.123 179.760 177.584 0.088 0.000 1.181 213 A CA 0.827 52.893 52.037 0.049 0.000 0.620 213 A CB -0.492 18.521 19.000 0.023 0.000 0.821 213 A HN 0.193 nan 8.150 nan 0.000 0.443 214 L N 0.165 121.434 121.223 0.076 0.000 1.989 214 L HA -0.127 4.218 4.340 0.009 0.000 0.211 214 L C 2.666 179.638 176.870 0.170 0.000 1.071 214 L CA 2.334 57.247 54.840 0.121 0.000 0.749 214 L CB -1.093 41.018 42.059 0.088 0.000 0.890 214 L HN 0.373 nan 8.230 nan 0.000 0.431 215 A N -0.327 122.565 122.820 0.121 0.000 1.884 215 A HA -0.355 3.970 4.320 0.009 0.000 0.219 215 A C 2.406 180.083 177.584 0.156 0.000 1.197 215 A CA 2.530 54.638 52.037 0.118 0.000 0.637 215 A CB -0.846 18.191 19.000 0.062 0.000 0.827 215 A HN 0.494 nan 8.150 nan 0.000 0.450 216 K N -0.843 119.640 120.400 0.139 0.000 2.057 216 K HA -0.219 4.106 4.320 0.009 0.000 0.207 216 K C 1.908 178.657 176.600 0.248 0.000 1.049 216 K CA 2.209 58.599 56.287 0.172 0.000 0.931 216 K CB -0.538 32.033 32.500 0.120 0.000 0.714 216 K HN 0.700 nan 8.250 nan 0.000 0.440 217 H N 0.130 119.272 119.070 0.120 0.000 2.270 217 H HA -0.025 4.536 4.556 0.008 0.000 0.299 217 H C 1.722 177.138 175.328 0.147 0.000 1.077 217 H CA 2.393 58.505 56.048 0.107 0.000 1.294 217 H CB -0.322 29.478 29.762 0.063 0.000 1.371 217 H HN 0.161 nan 8.280 nan 0.000 0.491 218 L N -0.734 120.558 121.223 0.116 0.000 2.043 218 L HA -0.253 4.092 4.340 0.009 0.000 0.212 218 L C 2.373 179.400 176.870 0.261 0.000 1.075 218 L CA 1.777 56.701 54.840 0.141 0.000 0.752 218 L CB -0.768 41.443 42.059 0.253 0.000 0.891 218 L HN 0.363 nan 8.230 nan 0.000 0.432 219 Y N 1.219 121.585 120.300 0.109 0.000 2.128 219 Y HA -0.311 4.244 4.550 0.008 0.000 0.284 219 Y C 2.260 178.259 175.900 0.166 0.000 1.154 219 Y CA 1.918 60.073 58.100 0.093 0.000 1.149 219 Y CB -0.291 38.190 38.460 0.034 0.000 0.976 219 Y HN 0.195 nan 8.280 nan 0.000 0.505 220 D N -0.548 119.872 120.400 0.034 0.000 2.097 220 D HA -0.175 4.470 4.640 0.009 0.000 0.195 220 D C 2.416 178.674 176.300 -0.071 0.000 0.989 220 D CA 2.075 56.042 54.000 -0.055 0.000 0.827 220 D CB -0.457 40.359 40.800 0.027 0.000 0.966 220 D HN 0.493 nan 8.370 nan 0.000 0.456 221 S N -0.762 114.897 115.700 -0.068 0.000 2.447 221 S HA -0.165 4.311 4.470 0.009 0.000 0.233 221 S C 1.985 176.648 174.600 0.105 0.000 1.006 221 S CA 0.374 58.547 58.200 -0.044 0.000 0.957 221 S CB -0.607 62.489 63.200 -0.174 0.000 0.773 221 S HN 0.388 nan 8.310 nan 0.000 0.507 222 Y N 2.511 122.857 120.300 0.077 0.000 2.133 222 Y HA -0.014 4.541 4.550 0.009 0.000 0.287 222 Y C 2.080 177.954 175.900 -0.044 0.000 1.134 222 Y CA 1.213 59.344 58.100 0.051 0.000 1.133 222 Y CB -0.377 38.112 38.460 0.048 0.000 0.987 222 Y HN 0.095 nan 8.280 nan 0.000 0.502 223 I N 1.031 121.613 120.570 0.019 0.000 2.264 223 I HA -0.307 3.868 4.170 0.009 0.000 0.248 223 I C 2.048 178.092 176.117 -0.121 0.000 1.111 223 I CA 1.711 62.951 61.300 -0.099 0.000 1.382 223 I CB -1.121 36.746 38.000 -0.220 0.000 1.060 223 I HN 0.350 nan 8.210 nan 0.000 0.418 224 K N 0.087 120.413 120.400 -0.124 0.000 2.155 224 K HA -0.036 4.289 4.320 0.009 0.000 0.203 224 K C 2.121 178.595 176.600 -0.211 0.000 1.052 224 K CA 1.300 57.507 56.287 -0.132 0.000 0.948 224 K CB -0.054 32.383 32.500 -0.105 0.000 0.728 224 K HN 0.156 nan 8.250 nan 0.000 0.448 225 S N 0.072 115.559 115.700 -0.355 0.000 2.478 225 S HA 0.112 4.587 4.470 0.009 0.000 0.222 225 S C -0.071 174.087 174.600 -0.736 0.000 1.008 225 S CA 0.350 58.180 58.200 -0.617 0.000 0.928 225 S CB 0.165 62.834 63.200 -0.886 0.000 0.781 225 S HN 0.069 nan 8.310 nan 0.000 0.518 226 F N 1.341 121.102 119.950 -0.316 0.000 2.366 226 F HA 0.426 4.958 4.527 0.008 0.000 0.366 226 F C -2.027 173.624 175.800 -0.248 0.000 1.096 226 F CA -2.639 55.154 58.000 -0.346 0.000 1.060 226 F CB 0.903 39.543 39.000 -0.600 0.000 1.282 226 F HN -0.113 nan 8.300 nan 0.000 0.450 227 P HA -0.195 nan 4.420 nan 0.000 0.214 227 P C 0.243 177.549 177.300 0.009 0.000 1.163 227 P CA 1.077 64.173 63.100 -0.006 0.000 0.889 227 P CB 0.320 32.020 31.700 -0.000 0.000 0.790 228 L N 0.708 121.939 121.223 0.015 0.000 2.288 228 L HA 0.262 4.608 4.340 0.009 0.000 0.283 228 L C 0.381 177.254 176.870 0.005 0.000 1.072 228 L CA -0.422 54.430 54.840 0.020 0.000 0.862 228 L CB -0.570 41.507 42.059 0.030 0.000 1.245 228 L HN -0.032 nan 8.230 nan 0.000 0.432 229 T N 0.294 114.867 114.554 0.032 0.000 2.788 229 T HA 0.218 4.573 4.350 0.009 0.000 0.280 229 T C 1.083 175.843 174.700 0.100 0.000 0.984 229 T CA -0.215 61.930 62.100 0.075 0.000 0.972 229 T CB 0.929 69.889 68.868 0.154 0.000 1.039 229 T HN 0.599 nan 8.240 nan 0.000 0.530 230 K N 0.066 120.556 120.400 0.149 0.000 2.057 230 K HA -0.002 4.323 4.320 0.009 0.000 0.206 230 K C 2.497 179.164 176.600 0.112 0.000 1.050 230 K CA 1.064 57.427 56.287 0.128 0.000 0.935 230 K CB -0.882 31.705 32.500 0.145 0.000 0.715 230 K HN 0.690 nan 8.250 nan 0.000 0.439 231 A N 1.811 124.706 122.820 0.126 0.000 1.892 231 A HA -0.223 4.102 4.320 0.009 0.000 0.218 231 A C 1.926 179.560 177.584 0.083 0.000 1.188 231 A CA 1.912 54.011 52.037 0.103 0.000 0.631 231 A CB -0.430 18.642 19.000 0.120 0.000 0.822 231 A HN 0.332 nan 8.150 nan 0.000 0.447 232 K N -0.589 119.861 120.400 0.084 0.000 2.057 232 K HA 0.012 4.337 4.320 0.009 0.000 0.206 232 K C 2.378 179.016 176.600 0.064 0.000 1.050 232 K CA 0.985 57.312 56.287 0.067 0.000 0.935 232 K CB -0.337 32.200 32.500 0.063 0.000 0.715 232 K HN 0.437 nan 8.250 nan 0.000 0.439 233 A N 1.699 124.563 122.820 0.073 0.000 1.883 233 A HA -0.196 4.129 4.320 0.009 0.000 0.217 233 A C 2.164 179.792 177.584 0.073 0.000 1.186 233 A CA 1.542 53.627 52.037 0.079 0.000 0.624 233 A CB -0.378 18.675 19.000 0.088 0.000 0.822 233 A HN 0.096 nan 8.150 nan 0.000 0.444 234 R N -0.256 120.286 120.500 0.069 0.000 2.081 234 R HA 0.000 4.345 4.340 0.009 0.000 0.235 234 R C 2.357 178.679 176.300 0.037 0.000 1.131 234 R CA 1.561 57.695 56.100 0.056 0.000 0.960 234 R CB -0.873 29.461 30.300 0.056 0.000 0.856 234 R HN 0.490 nan 8.270 nan 0.000 0.436 235 A N 0.280 123.124 122.820 0.039 0.000 1.908 235 A HA -0.157 4.168 4.320 0.009 0.000 0.218 235 A C 2.193 179.786 177.584 0.014 0.000 1.181 235 A CA 1.608 53.661 52.037 0.026 0.000 0.627 235 A CB -0.609 18.410 19.000 0.032 0.000 0.818 235 A HN 0.295 nan 8.150 nan 0.000 0.445 236 I N -0.824 119.760 120.570 0.023 0.000 2.252 236 I HA -0.220 3.955 4.170 0.009 0.000 0.245 236 I C 2.324 178.428 176.117 -0.022 0.000 1.102 236 I CA 1.012 62.319 61.300 0.012 0.000 1.385 236 I CB -0.281 37.742 38.000 0.037 0.000 1.064 236 I HN 0.262 nan 8.210 nan 0.000 0.414 237 L N -0.168 121.048 121.223 -0.012 0.000 2.141 237 L HA -0.163 4.182 4.340 0.009 0.000 0.209 237 L C 2.439 179.264 176.870 -0.075 0.000 1.094 237 L CA 1.369 56.172 54.840 -0.061 0.000 0.763 237 L CB -0.560 41.504 42.059 0.008 0.000 0.908 237 L HN 0.178 nan 8.230 nan 0.000 0.437 238 T N -1.348 113.186 114.554 -0.034 0.000 3.043 238 T HA 0.087 4.442 4.350 0.009 0.000 0.263 238 T C 1.433 176.109 174.700 -0.040 0.000 1.094 238 T CA 1.041 63.122 62.100 -0.032 0.000 1.127 238 T CB 0.203 69.066 68.868 -0.009 0.000 0.905 238 T HN 0.617 nan 8.240 nan 0.000 0.490 239 G N 1.268 110.045 108.800 -0.038 0.000 2.213 239 G HA2 -0.278 3.687 3.960 0.009 0.000 0.236 239 G HA3 -0.278 3.687 3.960 0.009 0.000 0.236 239 G C 1.034 175.923 174.900 -0.019 0.000 0.991 239 G CA 0.585 45.663 45.100 -0.037 0.000 0.629 239 G HN 0.447 nan 8.290 nan 0.000 0.517 240 K N 0.064 120.457 120.400 -0.011 0.000 2.059 240 K HA -0.093 4.232 4.320 0.009 0.000 0.212 240 K C 1.811 178.412 176.600 0.002 0.000 1.050 240 K CA 1.494 57.779 56.287 -0.002 0.000 0.927 240 K CB -0.449 32.054 32.500 0.005 0.000 0.714 240 K HN 0.439 nan 8.250 nan 0.000 0.447 241 T N -0.018 114.539 114.554 0.006 0.000 2.724 241 T HA -0.043 4.313 4.350 0.009 0.000 0.324 241 T C -0.043 174.659 174.700 0.005 0.000 1.071 241 T CA 0.543 62.649 62.100 0.010 0.000 1.061 241 T CB 0.513 69.391 68.868 0.017 0.000 0.990 241 T HN 0.228 nan 8.240 nan 0.000 0.543 242 T N 1.285 115.843 114.554 0.007 0.000 3.187 242 T HA 0.489 4.844 4.350 0.009 0.000 0.328 242 T C -0.772 173.932 174.700 0.007 0.000 0.951 242 T CA -0.099 62.003 62.100 0.004 0.000 1.049 242 T CB -0.140 68.729 68.868 0.002 0.000 1.015 242 T HN 0.821 nan 8.240 nan 0.000 0.461 243 D N 3.108 123.512 120.400 0.007 0.000 1.865 243 D HA 0.111 4.756 4.640 0.009 0.000 0.724 243 D C -0.371 175.935 176.300 0.010 0.000 0.664 243 D CA -0.390 53.616 54.000 0.010 0.000 1.254 243 D CB -0.052 40.758 40.800 0.016 0.000 1.302 243 D HN 0.628 nan 8.370 nan 0.000 0.400 244 K N 0.752 121.158 120.400 0.011 0.000 2.372 244 K HA 0.340 4.665 4.320 0.009 0.000 0.354 244 K C -1.436 175.176 176.600 0.021 0.000 1.394 244 K CA -0.484 55.812 56.287 0.015 0.000 1.138 244 K CB 0.696 33.212 32.500 0.026 0.000 1.399 244 K HN -0.070 nan 8.250 nan 0.000 0.480 245 S N 4.066 119.773 115.700 0.011 0.000 2.560 245 S HA 0.203 4.678 4.470 0.009 0.000 0.284 245 S C -1.713 172.912 174.600 0.042 0.000 1.327 245 S CA -0.620 57.584 58.200 0.007 0.000 1.055 245 S CB 0.040 63.232 63.200 -0.013 0.000 0.868 245 S HN 0.526 nan 8.310 nan 0.000 0.506 246 P HA 0.150 nan 4.420 nan 0.000 0.276 246 P C -0.586 176.801 177.300 0.145 0.000 1.235 246 P CA -0.412 62.755 63.100 0.112 0.000 0.772 246 P CB 0.250 32.016 31.700 0.108 0.000 0.871 247 F N 5.115 125.111 119.950 0.077 0.000 2.543 247 F HA 0.161 4.693 4.527 0.008 0.000 0.375 247 F C 0.300 176.180 175.800 0.134 0.000 1.075 247 F CA -0.193 57.855 58.000 0.080 0.000 1.225 247 F CB 0.580 39.621 39.000 0.068 0.000 1.099 247 F HN 0.199 nan 8.300 nan 0.000 0.561 248 V N 7.190 126.821 119.914 -0.472 0.000 2.407 248 V HA 0.493 4.618 4.120 0.009 0.000 0.278 248 V C -0.315 175.664 176.094 -0.192 0.000 1.037 248 V CA -0.697 61.520 62.300 -0.140 0.000 0.900 248 V CB 1.098 32.910 31.823 -0.019 0.000 0.983 248 V HN 0.693 nan 8.190 nan 0.000 0.459 249 I N 7.417 128.022 120.570 0.058 0.000 2.328 249 I HA 0.400 4.575 4.170 0.009 0.000 0.287 249 I C -0.051 176.009 176.117 -0.095 0.000 1.012 249 I CA -0.492 60.791 61.300 -0.027 0.000 1.195 249 I CB 1.201 39.207 38.000 0.010 0.000 1.350 249 I HN 0.970 nan 8.210 nan 0.000 0.464 250 Y N 3.960 124.055 120.300 -0.341 0.000 2.672 250 Y HA 0.423 4.978 4.550 0.008 0.000 0.252 250 Y C -0.421 175.306 175.900 -0.290 0.000 1.132 250 Y CA -0.931 57.025 58.100 -0.240 0.000 1.228 250 Y CB 0.078 38.490 38.460 -0.080 0.000 1.310 250 Y HN 0.505 nan 8.280 nan 0.000 0.549 251 D N -1.828 117.952 120.400 -1.033 0.000 2.769 251 D HA 0.069 4.715 4.640 0.009 0.000 0.309 251 D C 0.314 176.263 176.300 -0.585 0.000 1.315 251 D CA -0.522 53.101 54.000 -0.629 0.000 0.780 251 D CB 0.396 40.848 40.800 -0.581 0.000 1.312 251 D HN -0.027 nan 8.370 nan 0.000 0.437 252 M N 0.536 120.045 119.600 -0.151 0.000 2.117 252 M HA -0.014 4.471 4.480 0.009 0.000 0.262 252 M C 1.367 177.604 176.300 -0.105 0.000 1.065 252 M CA 1.733 57.009 55.300 -0.041 0.000 1.114 252 M CB -0.965 31.664 32.600 0.049 0.000 1.361 252 M HN 0.395 nan 8.290 nan 0.000 0.408 253 N N -0.649 117.966 118.700 -0.142 0.000 2.216 253 N HA -0.067 4.678 4.740 0.009 0.000 0.183 253 N C 1.721 177.182 175.510 -0.083 0.000 1.017 253 N CA 1.713 54.708 53.050 -0.092 0.000 0.861 253 N CB -0.526 37.917 38.487 -0.074 0.000 0.986 253 N HN 0.498 nan 8.380 nan 0.000 0.428 254 S N 0.781 116.365 115.700 -0.192 0.000 2.423 254 S HA -0.053 4.422 4.470 0.009 0.000 0.231 254 S C 1.998 176.648 174.600 0.082 0.000 1.014 254 S CA 0.376 58.557 58.200 -0.032 0.000 0.965 254 S CB -0.460 62.626 63.200 -0.189 0.000 0.785 254 S HN 0.213 nan 8.310 nan 0.000 0.495 255 L N 1.602 122.749 121.223 -0.125 0.000 1.994 255 L HA 0.111 4.457 4.340 0.009 0.000 0.208 255 L C 2.552 179.427 176.870 0.007 0.000 1.071 255 L CA 2.242 57.044 54.840 -0.062 0.000 0.745 255 L CB -0.791 41.205 42.059 -0.106 0.000 0.892 255 L HN 0.434 nan 8.230 nan 0.000 0.431 256 M N -0.917 118.679 119.600 -0.006 0.000 2.082 256 M HA -0.308 4.177 4.480 0.009 0.000 0.258 256 M C 2.376 178.664 176.300 -0.020 0.000 1.069 256 M CA 2.742 58.038 55.300 -0.007 0.000 1.102 256 M CB -0.255 32.342 32.600 -0.005 0.000 1.336 256 M HN 0.546 nan 8.290 nan 0.000 0.404 257 M N -0.434 119.174 119.600 0.013 0.000 2.296 257 M HA -0.061 4.425 4.480 0.009 0.000 0.265 257 M C 1.723 177.872 176.300 -0.252 0.000 1.064 257 M CA 1.927 57.217 55.300 -0.017 0.000 1.109 257 M CB -0.411 32.273 32.600 0.140 0.000 1.396 257 M HN 0.417 nan 8.290 nan 0.000 0.430 258 G N -0.081 108.577 108.800 -0.236 0.000 2.408 258 G HA2 -0.127 3.838 3.960 0.009 0.000 0.215 258 G HA3 -0.127 3.838 3.960 0.009 0.000 0.215 258 G C 1.261 175.987 174.900 -0.290 0.000 1.156 258 G CA 0.492 45.262 45.100 -0.549 0.000 0.793 258 G HN 0.565 nan 8.290 nan 0.000 0.535 259 E N 0.119 120.241 120.200 -0.130 0.000 2.072 259 E HA -0.073 4.283 4.350 0.009 0.000 0.190 259 E C 1.649 178.188 176.600 -0.103 0.000 0.982 259 E CA 0.702 57.051 56.400 -0.086 0.000 0.803 259 E CB -0.016 29.660 29.700 -0.040 0.000 0.755 259 E HN 0.272 nan 8.360 nan 0.000 0.453 260 D N 0.513 120.849 120.400 -0.106 0.000 2.349 260 D HA -0.077 4.568 4.640 0.009 0.000 0.224 260 D C 1.518 177.748 176.300 -0.118 0.000 1.029 260 D CA 0.205 54.148 54.000 -0.094 0.000 0.879 260 D CB 0.232 40.991 40.800 -0.068 0.000 0.906 260 D HN -0.100 nan 8.370 nan 0.000 0.528 261 K N 0.714 121.004 120.400 -0.182 0.000 2.360 261 K HA -0.072 4.253 4.320 0.009 0.000 0.201 261 K C 0.711 177.256 176.600 -0.092 0.000 1.046 261 K CA 0.128 56.298 56.287 -0.196 0.000 0.940 261 K CB -0.340 31.922 32.500 -0.397 0.000 0.748 261 K HN 0.377 nan 8.250 nan 0.000 0.465 262 I N 2.477 122.987 120.570 -0.099 0.000 3.051 262 I HA -0.191 3.984 4.170 0.009 0.000 0.290 262 I C 1.282 177.319 176.117 -0.133 0.000 1.166 262 I CA 0.646 61.893 61.300 -0.089 0.000 1.479 262 I CB 0.007 37.953 38.000 -0.090 0.000 1.505 262 I HN -0.030 nan 8.210 nan 0.000 0.654 263 K N 3.834 124.145 120.400 -0.147 0.000 2.890 263 K HA 0.201 4.526 4.320 0.009 0.000 0.202 263 K C 1.075 177.376 176.600 -0.497 0.000 1.592 263 K CA 0.681 56.742 56.287 -0.378 0.000 1.197 263 K CB 0.025 32.219 32.500 -0.510 0.000 1.913 263 K HN 0.333 nan 8.250 nan 0.000 0.550 264 F N 1.854 121.752 119.950 -0.088 0.000 2.717 264 F HA 0.298 4.830 4.527 0.009 0.000 0.295 264 F C 0.488 176.269 175.800 -0.033 0.000 1.117 264 F CA 0.089 58.054 58.000 -0.058 0.000 1.361 264 F CB 0.328 39.315 39.000 -0.022 0.000 1.112 264 F HN -0.386 nan 8.300 nan 0.000 0.594 265 K N 0.646 121.134 120.400 0.146 0.000 2.316 265 K HA 0.264 4.589 4.320 0.009 0.000 0.267 265 K C -0.582 176.043 176.600 0.042 0.000 1.025 265 K CA -0.527 55.829 56.287 0.116 0.000 0.896 265 K CB 0.840 33.395 32.500 0.093 0.000 1.124 265 K HN 0.025 nan 8.250 nan 0.000 0.451 266 H N 1.039 120.113 119.070 0.007 0.000 2.572 266 H HA 0.001 4.562 4.556 0.009 0.000 0.390 266 H C 0.360 175.670 175.328 -0.029 0.000 1.911 266 H CA 0.544 56.582 56.048 -0.016 0.000 1.451 266 H CB 0.409 30.164 29.762 -0.011 0.000 1.568 266 H HN 0.405 nan 8.280 nan 0.000 0.566 267 I N 1.819 122.447 120.570 0.096 0.000 2.312 267 I HA 0.041 4.216 4.170 0.009 0.000 0.291 267 I C 0.348 176.463 176.117 -0.003 0.000 1.031 267 I CA -0.516 60.791 61.300 0.012 0.000 1.293 267 I CB 0.542 38.533 38.000 -0.014 0.000 1.403 267 I HN 0.597 nan 8.210 nan 0.000 0.484 268 T N 6.883 121.413 114.554 -0.040 0.000 2.785 268 T HA -0.020 4.335 4.350 0.009 0.000 0.341 268 T C -1.156 173.466 174.700 -0.131 0.000 1.093 268 T CA -0.830 61.226 62.100 -0.074 0.000 1.103 268 T CB -0.162 68.634 68.868 -0.119 0.000 1.011 268 T HN 0.510 nan 8.240 nan 0.000 0.549 269 P HA -0.009 nan 4.420 nan 0.000 0.222 269 P C 0.640 177.738 177.300 -0.336 0.000 1.147 269 P CA 0.567 63.614 63.100 -0.088 0.000 0.790 269 P CB -0.307 31.470 31.700 0.128 0.000 0.780 270 L N -0.550 120.131 121.223 -0.904 0.000 2.483 270 L HA 0.199 4.544 4.340 0.009 0.000 0.275 270 L C 1.009 177.606 176.870 -0.456 0.000 1.220 270 L CA -0.872 53.198 54.840 -1.283 0.000 0.833 270 L CB -0.987 40.183 42.059 -1.481 0.000 1.102 270 L HN -0.097 nan 8.230 nan 0.000 0.490 271 Q N 0.447 120.090 119.800 -0.261 0.000 2.624 271 Q HA 0.047 4.392 4.340 0.009 0.000 0.256 271 Q C 0.113 176.050 176.000 -0.105 0.000 1.119 271 Q CA 0.118 55.860 55.803 -0.102 0.000 0.995 271 Q CB 0.577 29.305 28.738 -0.017 0.000 1.318 271 Q HN 0.668 nan 8.270 nan 0.000 0.534 272 E N 1.022 121.186 120.200 -0.060 0.000 3.069 272 E HA 0.071 4.426 4.350 0.009 0.000 0.418 272 E C -0.159 176.418 176.600 -0.037 0.000 0.402 272 E CA 0.595 56.964 56.400 -0.051 0.000 2.494 272 E CB -0.384 29.294 29.700 -0.036 0.000 2.058 272 E HN 0.811 nan 8.360 nan 0.000 0.487 273 Q N -1.812 117.974 119.800 -0.023 0.000 2.994 273 Q HA 0.492 4.837 4.340 0.009 0.000 0.287 273 Q C -0.988 175.007 176.000 -0.009 0.000 0.916 273 Q CA -0.498 55.297 55.803 -0.013 0.000 0.806 273 Q CB 0.828 29.557 28.738 -0.016 0.000 1.711 273 Q HN 0.200 nan 8.270 nan 0.000 0.477 274 S N -0.473 115.224 115.700 -0.004 0.000 3.202 274 S HA 0.327 4.803 4.470 0.009 0.000 0.132 274 S C -1.521 173.078 174.600 -0.002 0.000 0.854 274 S CA -0.069 58.129 58.200 -0.003 0.000 0.832 274 S CB 0.106 63.306 63.200 -0.001 0.000 1.430 274 S HN 0.584 nan 8.310 nan 0.000 0.643 275 K N 1.053 121.449 120.400 -0.006 0.000 2.228 275 K HA 0.518 4.844 4.320 0.009 0.000 0.261 275 K C -0.868 175.719 176.600 -0.022 0.000 0.941 275 K CA -0.746 55.533 56.287 -0.012 0.000 0.792 275 K CB 0.775 33.267 32.500 -0.013 0.000 1.495 275 K HN 0.433 nan 8.250 nan 0.000 0.387 276 E N 0.055 120.231 120.200 -0.040 0.000 2.322 276 E HA 0.201 4.556 4.350 0.009 0.000 0.257 276 E C 0.390 176.949 176.600 -0.069 0.000 1.155 276 E CA -0.678 55.692 56.400 -0.049 0.000 0.936 276 E CB 1.059 30.723 29.700 -0.060 0.000 1.130 276 E HN 0.134 nan 8.360 nan 0.000 0.465 277 V N 1.205 121.087 119.914 -0.053 0.000 2.261 277 V HA -0.315 3.810 4.120 0.009 0.000 0.246 277 V C 2.399 178.416 176.094 -0.129 0.000 1.047 277 V CA 2.625 64.904 62.300 -0.036 0.000 1.015 277 V CB -1.255 30.588 31.823 0.033 0.000 0.642 277 V HN 0.873 nan 8.190 nan 0.000 0.446 278 A N 0.104 122.780 122.820 -0.241 0.000 1.884 278 A HA -0.262 4.064 4.320 0.009 0.000 0.219 278 A C 2.157 179.300 177.584 -0.735 0.000 1.197 278 A CA 2.489 54.230 52.037 -0.492 0.000 0.637 278 A CB -0.725 17.906 19.000 -0.614 0.000 0.827 278 A HN 0.538 nan 8.150 nan 0.000 0.450 279 I N -1.436 118.734 120.570 -0.666 0.000 2.493 279 I HA -0.193 3.983 4.170 0.009 0.000 0.254 279 I C 2.654 178.709 176.117 -0.104 0.000 1.160 279 I CA 1.523 62.562 61.300 -0.434 0.000 1.445 279 I CB -0.279 37.579 38.000 -0.236 0.000 1.086 279 I HN 0.360 nan 8.210 nan 0.000 0.433 280 R N 1.099 121.544 120.500 -0.092 0.000 2.115 280 R HA -0.094 4.251 4.340 0.009 0.000 0.226 280 R C 2.137 178.447 176.300 0.017 0.000 1.100 280 R CA 1.238 57.329 56.100 -0.014 0.000 0.980 280 R CB -0.034 30.260 30.300 -0.010 0.000 0.875 280 R HN 0.184 nan 8.270 nan 0.000 0.445 281 I N -0.172 120.401 120.570 0.005 0.000 2.353 281 I HA -0.163 4.012 4.170 0.009 0.000 0.248 281 I C 1.744 177.919 176.117 0.097 0.000 1.119 281 I CA 0.800 62.136 61.300 0.061 0.000 1.417 281 I CB -0.283 37.757 38.000 0.066 0.000 1.078 281 I HN 0.135 nan 8.210 nan 0.000 0.421 282 F N 1.436 121.341 119.950 -0.076 0.000 2.126 282 F HA -0.285 4.247 4.527 0.008 0.000 0.299 282 F C 2.502 178.313 175.800 0.018 0.000 1.096 282 F CA 1.846 59.834 58.000 -0.020 0.000 1.255 282 F CB -0.442 38.559 39.000 0.001 0.000 0.997 282 F HN 0.124 nan 8.300 nan 0.000 0.479 283 Q N -0.573 119.254 119.800 0.045 0.000 2.119 283 Q HA -0.071 4.275 4.340 0.009 0.000 0.201 283 Q C 2.534 178.543 176.000 0.016 0.000 0.972 283 Q CA 1.204 57.008 55.803 0.002 0.000 0.847 283 Q CB -0.776 28.004 28.738 0.070 0.000 0.903 283 Q HN 0.555 nan 8.270 nan 0.000 0.433 284 G N 0.265 109.087 108.800 0.036 0.000 2.422 284 G HA2 -0.234 3.732 3.960 0.009 0.000 0.218 284 G HA3 -0.234 3.732 3.960 0.009 0.000 0.218 284 G C 1.424 176.371 174.900 0.077 0.000 1.140 284 G CA 0.809 45.952 45.100 0.072 0.000 0.775 284 G HN 0.355 nan 8.290 nan 0.000 0.545 285 C N 0.135 119.437 119.300 0.005 0.000 2.440 285 C HA -0.022 4.443 4.460 0.009 0.000 0.278 285 C C 2.940 177.888 174.990 -0.070 0.000 1.295 285 C CA 0.885 59.893 59.018 -0.017 0.000 1.738 285 C CB -0.843 26.879 27.740 -0.030 0.000 1.987 285 C HN 0.526 nan 8.230 nan 0.000 0.492 286 Q N -0.341 119.361 119.800 -0.163 0.000 2.020 286 Q HA -0.218 4.127 4.340 0.009 0.000 0.202 286 Q C 2.058 178.008 176.000 -0.083 0.000 0.982 286 Q CA 1.832 57.548 55.803 -0.145 0.000 0.838 286 Q CB -0.447 28.188 28.738 -0.170 0.000 0.899 286 Q HN 0.732 nan 8.270 nan 0.000 0.423 287 F N 1.713 121.601 119.950 -0.103 0.000 2.065 287 F HA -0.299 4.234 4.527 0.009 0.000 0.298 287 F C 2.530 178.269 175.800 -0.101 0.000 1.112 287 F CA 1.989 59.935 58.000 -0.090 0.000 1.212 287 F CB -0.099 38.874 39.000 -0.043 0.000 0.975 287 F HN -0.094 nan 8.300 nan 0.000 0.476 288 R N 0.845 121.387 120.500 0.070 0.000 2.096 288 R HA -0.156 4.189 4.340 0.009 0.000 0.235 288 R C 2.486 178.700 176.300 -0.143 0.000 1.127 288 R CA 1.989 58.092 56.100 0.004 0.000 0.968 288 R CB -1.143 29.210 30.300 0.089 0.000 0.861 288 R HN 0.457 nan 8.270 nan 0.000 0.440 289 S N -0.902 114.712 115.700 -0.143 0.000 2.383 289 S HA -0.063 4.412 4.470 0.009 0.000 0.227 289 S C 2.023 176.450 174.600 -0.288 0.000 1.026 289 S CA 1.177 59.266 58.200 -0.186 0.000 0.981 289 S CB -0.504 62.635 63.200 -0.103 0.000 0.818 289 S HN 0.121 nan 8.310 nan 0.000 0.472 290 V N 2.099 121.794 119.914 -0.365 0.000 2.295 290 V HA -0.148 3.978 4.120 0.009 0.000 0.246 290 V C 2.833 178.665 176.094 -0.438 0.000 1.049 290 V CA 2.244 64.257 62.300 -0.478 0.000 1.024 290 V CB -0.809 30.572 31.823 -0.738 0.000 0.648 290 V HN 0.573 nan 8.190 nan 0.000 0.447 291 E N -0.131 119.778 120.200 -0.485 0.000 2.085 291 E HA -0.247 4.108 4.350 0.009 0.000 0.194 291 E C 2.324 178.792 176.600 -0.221 0.000 0.994 291 E CA 1.364 57.552 56.400 -0.354 0.000 0.801 291 E CB -0.300 29.213 29.700 -0.311 0.000 0.743 291 E HN 0.608 nan 8.360 nan 0.000 0.453 292 A N 0.832 123.531 122.820 -0.201 0.000 1.883 292 A HA -0.176 4.149 4.320 0.009 0.000 0.217 292 A C 2.495 179.990 177.584 -0.148 0.000 1.186 292 A CA 1.357 53.310 52.037 -0.139 0.000 0.624 292 A CB -0.794 18.100 19.000 -0.177 0.000 0.822 292 A HN 0.140 nan 8.150 nan 0.000 0.444 293 V N 0.014 119.790 119.914 -0.231 0.000 2.324 293 V HA -0.374 3.751 4.120 0.009 0.000 0.250 293 V C 2.682 178.675 176.094 -0.168 0.000 1.060 293 V CA 2.488 64.650 62.300 -0.230 0.000 1.042 293 V CB -0.926 30.730 31.823 -0.279 0.000 0.650 293 V HN 0.689 nan 8.190 nan 0.000 0.450 294 Q N -0.600 119.095 119.800 -0.174 0.000 2.124 294 Q HA -0.227 4.119 4.340 0.009 0.000 0.202 294 Q C 2.239 178.156 176.000 -0.138 0.000 0.977 294 Q CA 1.766 57.481 55.803 -0.146 0.000 0.850 294 Q CB -0.162 28.483 28.738 -0.154 0.000 0.901 294 Q HN 0.712 nan 8.270 nan 0.000 0.429 295 E N 0.455 120.578 120.200 -0.128 0.000 2.107 295 E HA -0.125 4.230 4.350 0.009 0.000 0.191 295 E C 1.896 178.376 176.600 -0.201 0.000 0.982 295 E CA 0.754 57.044 56.400 -0.184 0.000 0.809 295 E CB 0.002 29.647 29.700 -0.091 0.000 0.756 295 E HN 0.343 nan 8.360 nan 0.000 0.459 296 I N 0.992 121.562 120.570 -0.002 0.000 2.315 296 I HA -0.230 3.945 4.170 0.009 0.000 0.248 296 I C 2.294 178.395 176.117 -0.027 0.000 1.117 296 I CA 1.037 62.386 61.300 0.081 0.000 1.404 296 I CB -0.273 37.755 38.000 0.046 0.000 1.071 296 I HN 0.080 nan 8.210 nan 0.000 0.419 297 T N -0.148 114.353 114.554 -0.088 0.000 2.746 297 T HA -0.232 4.123 4.350 0.009 0.000 0.267 297 T C 1.826 176.452 174.700 -0.122 0.000 1.039 297 T CA 1.428 63.466 62.100 -0.103 0.000 1.142 297 T CB -0.224 68.597 68.868 -0.079 0.000 0.866 297 T HN 0.413 nan 8.240 nan 0.000 0.444 298 E N -0.290 119.829 120.200 -0.134 0.000 2.077 298 E HA -0.172 4.183 4.350 0.009 0.000 0.193 298 E C 1.995 178.494 176.600 -0.167 0.000 0.989 298 E CA 0.990 57.301 56.400 -0.149 0.000 0.800 298 E CB -0.161 29.430 29.700 -0.181 0.000 0.746 298 E HN 0.627 nan 8.360 nan 0.000 0.452 299 Y N 0.612 120.716 120.300 -0.327 0.000 2.200 299 Y HA -0.107 4.448 4.550 0.008 0.000 0.290 299 Y C 2.001 177.759 175.900 -0.237 0.000 1.137 299 Y CA 1.471 59.391 58.100 -0.300 0.000 1.163 299 Y CB -0.519 37.753 38.460 -0.314 0.000 0.988 299 Y HN 0.088 nan 8.280 nan 0.000 0.518 300 A N 0.587 123.224 122.820 -0.306 0.000 1.940 300 A HA -0.227 4.098 4.320 0.009 0.000 0.219 300 A C 2.222 179.393 177.584 -0.688 0.000 1.176 300 A CA 1.942 53.585 52.037 -0.657 0.000 0.631 300 A CB -0.624 17.866 19.000 -0.849 0.000 0.814 300 A HN 0.525 nan 8.150 nan 0.000 0.446 301 K N 0.168 120.362 120.400 -0.343 0.000 2.209 301 K HA -0.114 4.211 4.320 0.009 0.000 0.204 301 K C 2.069 178.615 176.600 -0.090 0.000 1.048 301 K CA 1.448 57.681 56.287 -0.091 0.000 0.940 301 K CB -0.145 32.332 32.500 -0.038 0.000 0.729 301 K HN 0.676 nan 8.250 nan 0.000 0.451 302 S N 0.353 115.918 115.700 -0.226 0.000 2.593 302 S HA 0.075 4.551 4.470 0.009 0.000 0.217 302 S C 0.718 175.269 174.600 -0.081 0.000 0.966 302 S CA -0.273 57.841 58.200 -0.145 0.000 0.914 302 S CB -0.259 62.774 63.200 -0.278 0.000 0.776 302 S HN 0.090 nan 8.310 nan 0.000 0.523 303 I N 3.410 123.859 120.570 -0.200 0.000 2.494 303 I HA 0.231 4.407 4.170 0.009 0.000 0.289 303 I C -2.406 173.752 176.117 0.068 0.000 1.106 303 I CA -2.280 58.966 61.300 -0.091 0.000 1.369 303 I CB 0.344 38.242 38.000 -0.169 0.000 1.410 303 I HN -0.003 nan 8.210 nan 0.000 0.523 304 P HA -0.049 nan 4.420 nan 0.000 0.258 304 P C 0.905 178.250 177.300 0.076 0.000 1.172 304 P CA 0.982 64.116 63.100 0.057 0.000 0.762 304 P CB 0.486 32.196 31.700 0.017 0.000 0.764 305 G N 3.106 111.948 108.800 0.071 0.000 2.399 305 G HA2 -0.378 3.587 3.960 0.009 0.000 0.216 305 G HA3 -0.378 3.587 3.960 0.009 0.000 0.216 305 G C 0.969 175.913 174.900 0.073 0.000 1.096 305 G CA 0.169 45.305 45.100 0.061 0.000 0.650 305 G HN 0.467 nan 8.290 nan 0.000 0.512 306 F N 2.506 122.448 119.950 -0.014 0.000 2.085 306 F HA -0.180 4.351 4.527 0.008 0.000 0.299 306 F C 2.842 178.630 175.800 -0.019 0.000 1.096 306 F CA 3.750 61.740 58.000 -0.018 0.000 1.227 306 F CB -0.282 38.700 39.000 -0.030 0.000 0.983 306 F HN 0.547 nan 8.300 nan 0.000 0.482 307 V N -1.824 118.144 119.914 0.090 0.000 3.141 307 V HA -0.128 3.997 4.120 0.009 0.000 0.265 307 V C 1.523 177.573 176.094 -0.073 0.000 1.126 307 V CA 1.760 64.058 62.300 -0.003 0.000 1.141 307 V CB -0.986 30.879 31.823 0.069 0.000 0.743 307 V HN 0.385 nan 8.190 nan 0.000 0.492 308 N N 0.761 119.422 118.700 -0.064 0.000 2.412 308 N HA 0.229 4.974 4.740 0.009 0.000 0.184 308 N C 0.621 176.074 175.510 -0.095 0.000 1.101 308 N CA 0.239 53.252 53.050 -0.062 0.000 0.881 308 N CB 0.168 38.635 38.487 -0.033 0.000 0.969 308 N HN 0.474 nan 8.380 nan 0.000 0.459 309 L N 1.057 122.182 121.223 -0.164 0.000 2.464 309 L HA 0.078 4.423 4.340 0.009 0.000 0.264 309 L C 1.094 177.866 176.870 -0.164 0.000 1.199 309 L CA -0.470 54.263 54.840 -0.179 0.000 0.818 309 L CB 0.429 42.320 42.059 -0.281 0.000 1.102 309 L HN 0.076 nan 8.230 nan 0.000 0.473 310 D N 1.145 121.471 120.400 -0.123 0.000 2.571 310 D HA -0.126 4.519 4.640 0.009 0.000 0.231 310 D C 0.845 177.068 176.300 -0.128 0.000 1.133 310 D CA -0.118 53.822 54.000 -0.100 0.000 0.862 310 D CB 0.988 41.742 40.800 -0.075 0.000 1.179 310 D HN 0.409 nan 8.370 nan 0.000 0.474 311 L N 5.342 126.506 121.223 -0.099 0.000 2.131 311 L HA -0.179 4.166 4.340 0.009 0.000 0.210 311 L C 1.772 178.595 176.870 -0.079 0.000 1.092 311 L CA 1.538 56.322 54.840 -0.094 0.000 0.759 311 L CB -0.539 41.485 42.059 -0.059 0.000 0.903 311 L HN 0.437 nan 8.230 nan 0.000 0.435 312 N N -0.247 118.417 118.700 -0.061 0.000 2.270 312 N HA -0.140 4.605 4.740 0.009 0.000 0.181 312 N C 1.325 176.809 175.510 -0.044 0.000 1.016 312 N CA 1.371 54.397 53.050 -0.040 0.000 0.870 312 N CB -0.222 38.248 38.487 -0.028 0.000 0.979 312 N HN 0.425 nan 8.380 nan 0.000 0.431 313 D N 1.084 121.441 120.400 -0.073 0.000 2.183 313 D HA -0.058 4.587 4.640 0.009 0.000 0.203 313 D C 1.892 178.129 176.300 -0.105 0.000 0.969 313 D CA 0.580 54.535 54.000 -0.075 0.000 0.842 313 D CB -0.118 40.629 40.800 -0.090 0.000 0.957 313 D HN 0.345 nan 8.370 nan 0.000 0.484 314 Q N 0.225 119.902 119.800 -0.205 0.000 2.096 314 Q HA -0.112 4.233 4.340 0.009 0.000 0.204 314 Q C 2.268 178.281 176.000 0.020 0.000 0.982 314 Q CA 0.958 56.581 55.803 -0.300 0.000 0.850 314 Q CB 0.059 28.568 28.738 -0.382 0.000 0.901 314 Q HN 0.188 nan 8.270 nan 0.000 0.422 315 V N 0.254 120.173 119.914 0.008 0.000 2.323 315 V HA -0.214 3.911 4.120 0.009 0.000 0.244 315 V C 2.186 178.321 176.094 0.067 0.000 1.041 315 V CA 2.065 64.390 62.300 0.041 0.000 1.025 315 V CB -0.733 31.097 31.823 0.013 0.000 0.656 315 V HN 0.401 nan 8.190 nan 0.000 0.451 316 T N 0.701 115.297 114.554 0.071 0.000 2.746 316 T HA -0.131 4.224 4.350 0.009 0.000 0.267 316 T C 1.861 176.675 174.700 0.191 0.000 1.039 316 T CA 1.534 63.718 62.100 0.140 0.000 1.142 316 T CB -0.300 68.613 68.868 0.074 0.000 0.866 316 T HN 0.301 nan 8.240 nan 0.000 0.444 317 L N -0.091 121.220 121.223 0.147 0.000 2.141 317 L HA 0.013 4.358 4.340 0.009 0.000 0.209 317 L C 2.373 179.350 176.870 0.179 0.000 1.094 317 L CA 0.673 55.625 54.840 0.185 0.000 0.763 317 L CB -0.448 41.765 42.059 0.258 0.000 0.908 317 L HN 0.198 nan 8.230 nan 0.000 0.437 318 L N 0.060 121.384 121.223 0.169 0.000 2.044 318 L HA -0.179 4.166 4.340 0.009 0.000 0.205 318 L C 2.704 179.565 176.870 -0.016 0.000 1.075 318 L CA 1.486 56.371 54.840 0.075 0.000 0.747 318 L CB -0.337 41.769 42.059 0.078 0.000 0.903 318 L HN 0.125 nan 8.230 nan 0.000 0.435 319 K N -1.259 119.128 120.400 -0.023 0.000 2.074 319 K HA -0.256 4.069 4.320 0.009 0.000 0.209 319 K C 1.981 178.382 176.600 -0.331 0.000 1.048 319 K CA 2.100 58.275 56.287 -0.187 0.000 0.926 319 K CB -0.249 32.131 32.500 -0.199 0.000 0.713 319 K HN 0.295 nan 8.250 nan 0.000 0.444 320 Y N -1.037 119.189 120.300 -0.123 0.000 2.448 320 Y HA 0.145 4.702 4.550 0.011 0.000 0.289 320 Y C 2.224 178.095 175.900 -0.049 0.000 1.114 320 Y CA 0.878 58.887 58.100 -0.151 0.000 1.235 320 Y CB 0.253 38.607 38.460 -0.175 0.000 1.045 320 Y HN 0.189 nan 8.280 nan 0.000 0.554 321 G N -1.400 107.446 108.800 0.076 0.000 3.088 321 G HA2 0.005 3.970 3.960 0.009 0.000 0.217 321 G HA3 0.005 3.970 3.960 0.009 0.000 0.217 321 G C 1.535 176.389 174.900 -0.077 0.000 1.159 321 G CA 0.281 45.395 45.100 0.024 0.000 0.760 321 G HN 0.217 nan 8.290 nan 0.000 0.550 322 V N 0.484 120.313 119.914 -0.142 0.000 2.270 322 V HA -0.157 3.968 4.120 0.009 0.000 0.245 322 V C 2.472 178.320 176.094 -0.411 0.000 1.043 322 V CA 2.102 64.235 62.300 -0.279 0.000 1.014 322 V CB -0.456 31.166 31.823 -0.336 0.000 0.645 322 V HN 0.507 nan 8.190 nan 0.000 0.447 323 H N -0.400 118.477 119.070 -0.322 0.000 2.389 323 H HA -0.094 4.467 4.556 0.008 0.000 0.299 323 H C 2.317 177.298 175.328 -0.578 0.000 1.081 323 H CA 1.596 57.328 56.048 -0.526 0.000 1.345 323 H CB 0.087 29.624 29.762 -0.375 0.000 1.393 323 H HN 0.489 nan 8.280 nan 0.000 0.520 324 E N 0.249 120.368 120.200 -0.135 0.000 2.118 324 E HA -0.171 4.185 4.350 0.009 0.000 0.195 324 E C 1.816 178.299 176.600 -0.196 0.000 0.992 324 E CA 1.187 57.531 56.400 -0.094 0.000 0.804 324 E CB -0.001 29.685 29.700 -0.024 0.000 0.741 324 E HN 0.512 nan 8.360 nan 0.000 0.458 325 I N 0.413 120.843 120.570 -0.234 0.000 2.406 325 I HA -0.202 3.973 4.170 0.009 0.000 0.249 325 I C 2.154 178.100 176.117 -0.285 0.000 1.122 325 I CA 0.680 61.842 61.300 -0.229 0.000 1.431 325 I CB -0.077 37.808 38.000 -0.190 0.000 1.087 325 I HN 0.106 nan 8.210 nan 0.000 0.424 326 I N -0.082 120.235 120.570 -0.421 0.000 2.286 326 I HA -0.303 3.872 4.170 0.009 0.000 0.248 326 I C 2.283 178.194 176.117 -0.344 0.000 1.115 326 I CA 1.539 62.576 61.300 -0.438 0.000 1.392 326 I CB -0.328 37.324 38.000 -0.581 0.000 1.065 326 I HN 0.165 nan 8.210 nan 0.000 0.418 327 Y N 0.424 120.647 120.300 -0.128 0.000 2.337 327 Y HA -0.122 4.433 4.550 0.008 0.000 0.293 327 Y C 2.824 178.690 175.900 -0.057 0.000 1.123 327 Y CA 0.800 58.821 58.100 -0.132 0.000 1.201 327 Y CB -1.547 36.755 38.460 -0.264 0.000 1.011 327 Y HN 0.076 nan 8.280 nan 0.000 0.545 328 T N 0.141 114.693 114.554 -0.004 0.000 2.708 328 T HA -0.198 4.158 4.350 0.009 0.000 0.266 328 T C 1.931 176.634 174.700 0.005 0.000 1.037 328 T CA 1.752 63.840 62.100 -0.020 0.000 1.146 328 T CB -0.318 68.552 68.868 0.004 0.000 0.865 328 T HN 0.279 nan 8.240 nan 0.000 0.435 329 M N 0.200 119.772 119.600 -0.046 0.000 2.419 329 M HA 0.127 4.613 4.480 0.009 0.000 0.264 329 M C 2.119 178.398 176.300 -0.034 0.000 1.082 329 M CA 0.594 55.849 55.300 -0.075 0.000 1.119 329 M CB -0.283 32.155 32.600 -0.270 0.000 1.398 329 M HN 0.151 nan 8.290 nan 0.000 0.453 330 L N 1.025 122.245 121.223 -0.006 0.000 2.141 330 L HA 0.005 4.350 4.340 0.009 0.000 0.209 330 L C 2.498 179.395 176.870 0.044 0.000 1.094 330 L CA 1.693 56.546 54.840 0.021 0.000 0.763 330 L CB -0.746 41.347 42.059 0.057 0.000 0.908 330 L HN 0.188 nan 8.230 nan 0.000 0.437 331 A N -1.309 121.563 122.820 0.087 0.000 1.940 331 A HA -0.214 4.111 4.320 0.009 0.000 0.219 331 A C 2.382 180.026 177.584 0.100 0.000 1.176 331 A CA 1.929 54.014 52.037 0.080 0.000 0.631 331 A CB -0.943 18.089 19.000 0.053 0.000 0.814 331 A HN 0.526 nan 8.150 nan 0.000 0.446 332 S N -0.238 115.526 115.700 0.108 0.000 2.419 332 S HA -0.081 4.394 4.470 0.009 0.000 0.235 332 S C 1.347 176.008 174.600 0.102 0.000 1.019 332 S CA 1.379 59.646 58.200 0.111 0.000 0.982 332 S CB -0.345 62.914 63.200 0.099 0.000 0.789 332 S HN 0.568 nan 8.310 nan 0.000 0.490 333 L N 0.049 121.328 121.223 0.093 0.000 2.628 333 L HA 0.326 4.671 4.340 0.009 0.000 0.229 333 L C 0.312 177.281 176.870 0.165 0.000 1.137 333 L CA 0.029 54.941 54.840 0.120 0.000 0.909 333 L CB -0.454 41.665 42.059 0.099 0.000 1.137 333 L HN 0.252 nan 8.230 nan 0.000 0.470 334 M N 0.418 120.109 119.600 0.152 0.000 2.777 334 M HA 0.418 4.904 4.480 0.009 0.000 0.307 334 M C -0.791 175.660 176.300 0.251 0.000 1.228 334 M CA -0.596 54.831 55.300 0.212 0.000 0.871 334 M CB 2.196 34.852 32.600 0.093 0.000 1.721 334 M HN 0.057 nan 8.290 nan 0.000 0.487 335 N N -0.706 118.193 118.700 0.332 0.000 3.243 335 N HA 0.273 5.018 4.740 0.009 0.000 0.280 335 N C -0.599 175.088 175.510 0.295 0.000 1.545 335 N CA -1.058 52.147 53.050 0.258 0.000 0.854 335 N CB 0.465 39.094 38.487 0.236 0.000 1.612 335 N HN 0.602 nan 8.380 nan 0.000 0.577 336 K N -1.580 118.939 120.400 0.197 0.000 2.360 336 K HA -0.003 4.323 4.320 0.009 0.000 0.201 336 K C -0.414 176.223 176.600 0.062 0.000 1.046 336 K CA 1.409 57.778 56.287 0.138 0.000 0.945 336 K CB -0.154 32.396 32.500 0.084 0.000 0.750 336 K HN 0.418 nan 8.250 nan 0.000 0.464 337 D N 0.218 120.700 120.400 0.137 0.000 2.417 337 D HA 0.173 4.819 4.640 0.009 0.000 0.207 337 D C 0.696 177.011 176.300 0.026 0.000 1.075 337 D CA 0.748 54.814 54.000 0.109 0.000 0.851 337 D CB 1.239 42.181 40.800 0.237 0.000 0.976 337 D HN 0.433 nan 8.370 nan 0.000 0.505 338 G N -0.344 108.485 108.800 0.049 0.000 2.317 338 G HA2 0.335 4.301 3.960 0.009 0.000 0.293 338 G HA3 0.335 4.301 3.960 0.009 0.000 0.293 338 G C -2.128 172.756 174.900 -0.027 0.000 1.287 338 G CA -0.340 44.548 45.100 -0.353 0.000 0.850 338 G HN 0.049 nan 8.290 nan 0.000 0.515 339 V N 0.218 119.966 119.914 -0.276 0.000 2.760 339 V HA 0.696 4.821 4.120 0.009 0.000 0.309 339 V C -0.304 175.837 176.094 0.078 0.000 1.077 339 V CA -0.905 61.426 62.300 0.053 0.000 0.910 339 V CB 1.594 33.474 31.823 0.096 0.000 1.008 339 V HN 0.823 nan 8.190 nan 0.000 0.424 340 L N 6.960 128.344 121.223 0.269 0.000 2.453 340 L HA 0.449 4.794 4.340 0.009 0.000 0.272 340 L C 0.085 177.061 176.870 0.176 0.000 1.182 340 L CA 0.294 55.304 54.840 0.283 0.000 0.858 340 L CB 0.685 42.886 42.059 0.238 0.000 1.120 340 L HN 0.680 nan 8.230 nan 0.000 0.474 341 I N -1.484 119.192 120.570 0.176 0.000 3.264 341 I HA 0.516 4.691 4.170 0.009 0.000 0.315 341 I C 0.143 176.339 176.117 0.132 0.000 1.154 341 I CA -1.042 60.342 61.300 0.139 0.000 0.962 341 I CB 2.021 40.104 38.000 0.138 0.000 1.265 341 I HN 0.560 nan 8.210 nan 0.000 0.463 342 S N 1.187 116.954 115.700 0.111 0.000 3.608 342 S HA -0.184 4.291 4.470 0.009 0.000 0.382 342 S C 0.191 174.847 174.600 0.093 0.000 0.945 342 S CA 1.150 59.407 58.200 0.096 0.000 1.256 342 S CB -1.956 61.295 63.200 0.086 0.000 0.913 342 S HN 0.988 nan 8.310 nan 0.000 0.518 343 E N -1.528 118.726 120.200 0.090 0.000 2.389 343 E HA -0.239 4.117 4.350 0.009 0.000 0.243 343 E C 0.960 177.610 176.600 0.083 0.000 1.154 343 E CA 0.701 57.147 56.400 0.077 0.000 0.723 343 E CB -2.301 27.439 29.700 0.068 0.000 1.261 343 E HN 1.942 nan 8.360 nan 0.000 0.390 344 G N -0.134 108.727 108.800 0.101 0.000 2.162 344 G HA2 -0.386 3.579 3.960 0.009 0.000 0.260 344 G HA3 -0.386 3.579 3.960 0.009 0.000 0.260 344 G C 0.805 175.775 174.900 0.117 0.000 0.976 344 G CA 0.633 45.799 45.100 0.110 0.000 0.655 344 G HN 0.300 nan 8.290 nan 0.000 0.533 345 Q N -0.247 119.625 119.800 0.121 0.000 2.269 345 Q HA 0.250 4.595 4.340 0.009 0.000 0.201 345 Q C 1.519 177.625 176.000 0.178 0.000 0.946 345 Q CA 1.457 57.336 55.803 0.126 0.000 0.877 345 Q CB 0.378 29.179 28.738 0.104 0.000 0.963 345 Q HN 0.871 nan 8.270 nan 0.000 0.472 346 G N -0.602 108.324 108.800 0.210 0.000 2.798 346 G HA2 0.551 4.516 3.960 0.009 0.000 0.286 346 G HA3 0.551 4.516 3.960 0.009 0.000 0.286 346 G C -1.883 173.223 174.900 0.344 0.000 1.389 346 G CA -0.538 44.734 45.100 0.287 0.000 0.894 346 G HN 0.049 nan 8.290 nan 0.000 0.488 347 F N 0.626 120.665 119.950 0.148 0.000 2.730 347 F HA 0.611 5.143 4.527 0.009 0.000 0.335 347 F C -0.543 175.343 175.800 0.143 0.000 1.212 347 F CA -0.952 57.126 58.000 0.130 0.000 1.016 347 F CB 1.977 41.027 39.000 0.083 0.000 1.290 347 F HN 0.426 nan 8.300 nan 0.000 0.495 348 M N 6.636 126.147 119.600 -0.148 0.000 2.129 348 M HA 0.325 4.811 4.480 0.009 0.000 0.348 348 M C -0.059 176.089 176.300 -0.253 0.000 1.116 348 M CA -0.475 54.794 55.300 -0.051 0.000 1.022 348 M CB 1.194 33.874 32.600 0.134 0.000 1.599 348 M HN 0.788 nan 8.290 nan 0.000 0.449 349 T N 1.288 115.770 114.554 -0.120 0.000 2.900 349 T HA 0.159 4.514 4.350 0.009 0.000 0.307 349 T C 0.972 175.608 174.700 -0.107 0.000 1.065 349 T CA -0.328 61.687 62.100 -0.141 0.000 1.105 349 T CB 1.000 69.904 68.868 0.059 0.000 0.979 349 T HN 0.934 nan 8.240 nan 0.000 0.544 350 R N 0.556 120.851 120.500 -0.343 0.000 2.096 350 R HA -0.107 4.239 4.340 0.009 0.000 0.235 350 R C 2.120 178.261 176.300 -0.266 0.000 1.127 350 R CA 1.248 56.947 56.100 -0.669 0.000 0.968 350 R CB -0.148 29.526 30.300 -1.043 0.000 0.861 350 R HN 0.726 nan 8.270 nan 0.000 0.440 351 E N -0.016 120.120 120.200 -0.106 0.000 2.106 351 E HA -0.190 4.165 4.350 0.009 0.000 0.192 351 E C 1.598 178.245 176.600 0.079 0.000 0.984 351 E CA 0.923 57.321 56.400 -0.004 0.000 0.806 351 E CB -0.323 29.404 29.700 0.046 0.000 0.750 351 E HN 0.288 nan 8.360 nan 0.000 0.458 352 F N 1.226 121.169 119.950 -0.012 0.000 2.075 352 F HA -0.132 4.400 4.527 0.009 0.000 0.297 352 F C 2.198 178.016 175.800 0.030 0.000 1.113 352 F CA 1.141 59.150 58.000 0.015 0.000 1.218 352 F CB -0.513 38.503 39.000 0.026 0.000 0.984 352 F HN -0.071 nan 8.300 nan 0.000 0.472 353 L N 0.287 121.474 121.223 -0.059 0.000 2.131 353 L HA -0.226 4.119 4.340 0.009 0.000 0.210 353 L C 2.567 179.407 176.870 -0.050 0.000 1.092 353 L CA 1.591 56.381 54.840 -0.084 0.000 0.759 353 L CB -0.627 41.528 42.059 0.160 0.000 0.903 353 L HN 0.135 nan 8.230 nan 0.000 0.435 354 K N -0.158 120.222 120.400 -0.034 0.000 2.217 354 K HA -0.104 4.221 4.320 0.009 0.000 0.202 354 K C 1.939 178.520 176.600 -0.033 0.000 1.051 354 K CA 1.320 57.601 56.287 -0.010 0.000 0.952 354 K CB 0.117 32.601 32.500 -0.027 0.000 0.736 354 K HN 0.345 nan 8.250 nan 0.000 0.453 355 S N 0.361 116.015 115.700 -0.076 0.000 2.631 355 S HA 0.147 4.623 4.470 0.009 0.000 0.217 355 S C 0.635 175.179 174.600 -0.092 0.000 0.958 355 S CA -0.511 57.651 58.200 -0.065 0.000 0.920 355 S CB -0.371 62.806 63.200 -0.038 0.000 0.776 355 S HN 0.117 nan 8.310 nan 0.000 0.517 356 L N 3.008 124.161 121.223 -0.117 0.000 2.461 356 L HA 0.222 4.567 4.340 0.009 0.000 0.272 356 L C 1.034 177.923 176.870 0.033 0.000 1.197 356 L CA -0.656 54.137 54.840 -0.079 0.000 0.836 356 L CB 0.320 42.353 42.059 -0.044 0.000 1.105 356 L HN 0.420 nan 8.230 nan 0.000 0.477 357 R N 2.313 122.845 120.500 0.054 0.000 2.523 357 R HA -0.107 4.239 4.340 0.009 0.000 0.281 357 R C 0.821 177.191 176.300 0.117 0.000 0.969 357 R CA -0.319 55.830 56.100 0.082 0.000 1.093 357 R CB 0.189 30.540 30.300 0.086 0.000 0.917 357 R HN 0.572 nan 8.270 nan 0.000 0.408 358 K N 3.715 124.137 120.400 0.037 0.000 2.389 358 K HA -0.283 4.042 4.320 0.009 0.000 0.213 358 K C -1.073 175.487 176.600 -0.067 0.000 0.693 358 K CA 2.775 59.051 56.287 -0.019 0.000 1.077 358 K CB -1.885 30.591 32.500 -0.040 0.000 0.677 358 K HN 0.780 nan 8.250 nan 0.000 0.793 359 P HA -0.148 nan 4.420 nan 0.000 0.214 359 P C 1.623 178.787 177.300 -0.227 0.000 1.163 359 P CA 2.177 65.094 63.100 -0.305 0.000 0.883 359 P CB -0.303 31.117 31.700 -0.467 0.000 0.788 360 F N 0.863 120.857 119.950 0.074 0.000 2.184 360 F HA -0.119 4.413 4.527 0.009 0.000 0.301 360 F C 2.723 178.630 175.800 0.178 0.000 1.076 360 F CA 1.895 60.022 58.000 0.211 0.000 1.295 360 F CB -1.753 37.289 39.000 0.069 0.000 1.026 360 F HN 0.020 nan 8.300 nan 0.000 0.494 361 G N -0.893 108.022 108.800 0.192 0.000 2.421 361 G HA2 -0.169 3.796 3.960 0.009 0.000 0.217 361 G HA3 -0.169 3.796 3.960 0.009 0.000 0.217 361 G C 1.299 176.248 174.900 0.082 0.000 1.143 361 G CA 0.831 45.999 45.100 0.113 0.000 0.784 361 G HN 0.309 nan 8.290 nan 0.000 0.541 362 D N -0.203 120.186 120.400 -0.018 0.000 2.355 362 D HA 0.017 4.662 4.640 0.009 0.000 0.218 362 D C 1.470 177.683 176.300 -0.145 0.000 1.004 362 D CA 0.112 54.047 54.000 -0.108 0.000 0.880 362 D CB 0.028 40.697 40.800 -0.218 0.000 0.911 362 D HN 0.289 nan 8.370 nan 0.000 0.528 363 F N 0.743 120.676 119.950 -0.028 0.000 2.456 363 F HA -0.026 4.507 4.527 0.008 0.000 0.298 363 F C 2.264 178.105 175.800 0.069 0.000 1.104 363 F CA 0.685 58.672 58.000 -0.022 0.000 1.435 363 F CB 0.102 39.131 39.000 0.048 0.000 1.078 363 F HN -0.097 nan 8.300 nan 0.000 0.546 364 M N -1.206 118.562 119.600 0.280 0.000 2.553 364 M HA 0.034 4.519 4.480 0.009 0.000 0.255 364 M C 2.122 178.601 176.300 0.299 0.000 1.181 364 M CA 0.873 56.340 55.300 0.278 0.000 1.210 364 M CB -1.386 31.410 32.600 0.327 0.000 1.280 364 M HN -0.053 nan 8.290 nan 0.000 0.495 365 E N 1.488 121.851 120.200 0.272 0.000 2.086 365 E HA -0.163 4.192 4.350 0.009 0.000 0.200 365 E C -0.936 175.801 176.600 0.228 0.000 1.012 365 E CA 2.161 58.729 56.400 0.279 0.000 0.812 365 E CB -1.451 28.327 29.700 0.129 0.000 0.743 365 E HN 0.219 nan 8.360 nan 0.000 0.453 366 P HA -0.163 nan 4.420 nan 0.000 0.215 366 P C 0.804 178.148 177.300 0.073 0.000 1.157 366 P CA 1.959 65.096 63.100 0.062 0.000 0.874 366 P CB 0.005 31.694 31.700 -0.019 0.000 0.790 367 K N -1.603 118.801 120.400 0.007 0.000 2.152 367 K HA -0.115 4.210 4.320 0.009 0.000 0.206 367 K C 1.771 178.385 176.600 0.023 0.000 1.048 367 K CA 1.426 57.687 56.287 -0.042 0.000 0.933 367 K CB -1.071 31.332 32.500 -0.162 0.000 0.721 367 K HN 0.137 nan 8.250 nan 0.000 0.447 368 F N 1.138 121.162 119.950 0.124 0.000 2.163 368 F HA -0.083 4.450 4.527 0.009 0.000 0.297 368 F C 1.977 177.839 175.800 0.104 0.000 1.094 368 F CA 1.245 59.309 58.000 0.108 0.000 1.290 368 F CB -0.261 38.784 39.000 0.075 0.000 1.017 368 F HN 0.082 nan 8.300 nan 0.000 0.483 369 E N -0.483 119.889 120.200 0.288 0.000 2.077 369 E HA -0.246 4.109 4.350 0.009 0.000 0.193 369 E C 2.010 178.726 176.600 0.193 0.000 0.989 369 E CA 1.450 57.968 56.400 0.197 0.000 0.800 369 E CB -0.482 29.309 29.700 0.151 0.000 0.746 369 E HN 0.390 nan 8.360 nan 0.000 0.452 370 F N 1.873 121.862 119.950 0.066 0.000 2.069 370 F HA -0.215 4.317 4.527 0.008 0.000 0.298 370 F C 2.249 178.110 175.800 0.102 0.000 1.113 370 F CA 1.592 59.627 58.000 0.058 0.000 1.214 370 F CB -0.663 38.334 39.000 -0.004 0.000 0.978 370 F HN -0.038 nan 8.300 nan 0.000 0.474 371 A N 0.200 122.941 122.820 -0.131 0.000 1.917 371 A HA -0.185 4.141 4.320 0.009 0.000 0.219 371 A C 2.356 179.887 177.584 -0.089 0.000 1.182 371 A CA 2.282 54.199 52.037 -0.201 0.000 0.633 371 A CB -1.538 17.464 19.000 0.003 0.000 0.819 371 A HN 0.339 nan 8.150 nan 0.000 0.448 372 V N -0.135 119.790 119.914 0.018 0.000 2.407 372 V HA -0.272 3.854 4.120 0.009 0.000 0.248 372 V C 2.439 178.522 176.094 -0.019 0.000 1.055 372 V CA 2.447 64.768 62.300 0.035 0.000 1.049 372 V CB -0.578 31.292 31.823 0.078 0.000 0.662 372 V HN 0.581 nan 8.190 nan 0.000 0.455 373 K N -1.313 119.058 120.400 -0.047 0.000 2.186 373 K HA -0.028 4.298 4.320 0.009 0.000 0.202 373 K C 2.032 178.570 176.600 -0.104 0.000 1.052 373 K CA 1.067 57.323 56.287 -0.052 0.000 0.965 373 K CB -0.172 32.327 32.500 -0.002 0.000 0.746 373 K HN 0.410 nan 8.250 nan 0.000 0.457 374 F N 2.621 122.321 119.950 -0.417 0.000 2.163 374 F HA -0.082 4.450 4.527 0.007 0.000 0.297 374 F C 1.588 177.220 175.800 -0.279 0.000 1.094 374 F CA 1.188 58.916 58.000 -0.454 0.000 1.290 374 F CB 0.011 38.468 39.000 -0.906 0.000 1.017 374 F HN -0.007 nan 8.300 nan 0.000 0.483 375 N N 0.625 119.275 118.700 -0.083 0.000 2.453 375 N HA -0.065 4.680 4.740 0.009 0.000 0.183 375 N C 1.802 177.230 175.510 -0.136 0.000 1.041 375 N CA 0.958 53.956 53.050 -0.085 0.000 0.900 375 N CB -0.473 38.014 38.487 0.000 0.000 0.961 375 N HN 0.381 nan 8.380 nan 0.000 0.443 376 A N 0.552 123.286 122.820 -0.143 0.000 2.119 376 A HA 0.030 4.355 4.320 0.009 0.000 0.217 376 A C 2.130 179.601 177.584 -0.188 0.000 1.153 376 A CA 0.456 52.416 52.037 -0.128 0.000 0.692 376 A CB -0.422 18.522 19.000 -0.093 0.000 0.799 376 A HN 0.211 nan 8.150 nan 0.000 0.458 377 L N -1.222 119.824 121.223 -0.296 0.000 2.275 377 L HA -0.059 4.286 4.340 0.009 0.000 0.215 377 L C 0.654 177.304 176.870 -0.366 0.000 1.119 377 L CA 0.653 55.271 54.840 -0.369 0.000 0.790 377 L CB -0.480 41.243 42.059 -0.561 0.000 0.919 377 L HN 0.418 nan 8.230 nan 0.000 0.443 378 E N 0.910 120.940 120.200 -0.284 0.000 2.389 378 E HA -0.208 4.148 4.350 0.009 0.000 0.243 378 E C -0.148 176.328 176.600 -0.206 0.000 1.154 378 E CA 0.225 56.508 56.400 -0.195 0.000 0.723 378 E CB -1.274 28.343 29.700 -0.138 0.000 1.261 378 E HN 0.436 nan 8.360 nan 0.000 0.390 379 L N 0.568 121.642 121.223 -0.248 0.000 2.472 379 L HA 0.184 4.529 4.340 0.009 0.000 0.260 379 L C 0.973 177.851 176.870 0.014 0.000 1.209 379 L CA 0.152 54.907 54.840 -0.142 0.000 0.817 379 L CB 0.309 42.244 42.059 -0.208 0.000 1.106 379 L HN 0.145 nan 8.230 nan 0.000 0.479 380 D N -1.977 118.472 120.400 0.081 0.000 2.687 380 D HA 0.163 4.808 4.640 0.009 0.000 0.264 380 D C 0.178 176.513 176.300 0.057 0.000 1.091 380 D CA -0.623 53.423 54.000 0.078 0.000 1.123 380 D CB 0.606 41.448 40.800 0.069 0.000 1.407 380 D HN 0.326 nan 8.370 nan 0.000 0.591 381 D N -0.286 120.160 120.400 0.077 0.000 2.106 381 D HA -0.212 4.433 4.640 0.009 0.000 0.191 381 D C 1.994 178.212 176.300 -0.137 0.000 0.997 381 D CA 2.599 56.588 54.000 -0.018 0.000 0.834 381 D CB -0.438 40.505 40.800 0.238 0.000 0.956 381 D HN 0.514 nan 8.370 nan 0.000 0.448 382 S N 0.972 116.683 115.700 0.019 0.000 2.402 382 S HA -0.194 4.281 4.470 0.009 0.000 0.233 382 S C 1.478 176.063 174.600 -0.024 0.000 1.030 382 S CA 1.368 59.544 58.200 -0.040 0.000 1.003 382 S CB -0.171 62.843 63.200 -0.309 0.000 0.813 382 S HN 0.096 nan 8.310 nan 0.000 0.477 383 D N 1.889 122.289 120.400 0.001 0.000 2.103 383 D HA 0.059 4.704 4.640 0.009 0.000 0.199 383 D C 2.080 178.438 176.300 0.097 0.000 0.978 383 D CA 1.077 55.115 54.000 0.064 0.000 0.829 383 D CB -0.486 40.373 40.800 0.098 0.000 0.981 383 D HN 0.398 nan 8.370 nan 0.000 0.464 384 L N 0.971 122.223 121.223 0.049 0.000 2.131 384 L HA -0.115 4.230 4.340 0.009 0.000 0.210 384 L C 2.545 179.437 176.870 0.036 0.000 1.092 384 L CA 0.855 55.772 54.840 0.127 0.000 0.759 384 L CB -0.417 41.710 42.059 0.113 0.000 0.903 384 L HN -0.035 nan 8.230 nan 0.000 0.435 385 A N 0.418 123.099 122.820 -0.232 0.000 1.933 385 A HA -0.171 4.154 4.320 0.009 0.000 0.218 385 A C 2.170 179.872 177.584 0.197 0.000 1.175 385 A CA 1.620 53.587 52.037 -0.117 0.000 0.628 385 A CB -0.562 18.359 19.000 -0.132 0.000 0.814 385 A HN 0.417 nan 8.150 nan 0.000 0.444 386 I N -2.386 118.298 120.570 0.191 0.000 2.584 386 I HA -0.068 4.107 4.170 0.009 0.000 0.255 386 I C 2.215 178.505 176.117 0.290 0.000 1.145 386 I CA 0.674 62.118 61.300 0.240 0.000 1.462 386 I CB -0.274 37.849 38.000 0.205 0.000 1.102 386 I HN 0.359 nan 8.210 nan 0.000 0.433 387 F N 2.035 122.076 119.950 0.151 0.000 2.171 387 F HA -0.200 4.331 4.527 0.007 0.000 0.300 387 F C 2.262 178.159 175.800 0.162 0.000 1.090 387 F CA 1.438 59.539 58.000 0.167 0.000 1.293 387 F CB -0.134 38.978 39.000 0.187 0.000 1.013 387 F HN -0.102 nan 8.300 nan 0.000 0.486 388 I N 0.565 121.148 120.570 0.022 0.000 2.252 388 I HA -0.228 3.947 4.170 0.009 0.000 0.245 388 I C 2.714 178.849 176.117 0.029 0.000 1.102 388 I CA 1.432 62.694 61.300 -0.064 0.000 1.385 388 I CB -2.053 35.967 38.000 0.033 0.000 1.064 388 I HN 0.217 nan 8.210 nan 0.000 0.414 389 A N 0.431 123.362 122.820 0.185 0.000 1.930 389 A HA -0.116 4.209 4.320 0.009 0.000 0.217 389 A C 2.545 180.177 177.584 0.080 0.000 1.175 389 A CA 1.417 53.557 52.037 0.172 0.000 0.627 389 A CB -0.874 18.250 19.000 0.207 0.000 0.815 389 A HN 0.235 nan 8.150 nan 0.000 0.443 390 V N 0.311 120.262 119.914 0.061 0.000 2.343 390 V HA -0.280 3.845 4.120 0.009 0.000 0.247 390 V C 2.416 178.495 176.094 -0.025 0.000 1.051 390 V CA 2.079 64.412 62.300 0.054 0.000 1.036 390 V CB -0.647 31.255 31.823 0.132 0.000 0.654 390 V HN 0.588 nan 8.190 nan 0.000 0.451 391 I N -0.406 120.068 120.570 -0.161 0.000 2.179 391 I HA -0.268 3.907 4.170 0.009 0.000 0.242 391 I C 2.260 178.357 176.117 -0.034 0.000 1.088 391 I CA 1.859 63.068 61.300 -0.151 0.000 1.357 391 I CB -0.351 37.476 38.000 -0.287 0.000 1.051 391 I HN 0.231 nan 8.210 nan 0.000 0.409 392 I N 0.307 120.870 120.570 -0.011 0.000 2.286 392 I HA -0.217 3.958 4.170 0.009 0.000 0.248 392 I C 1.019 177.202 176.117 0.110 0.000 1.115 392 I CA 0.829 62.153 61.300 0.041 0.000 1.392 392 I CB -0.110 37.887 38.000 -0.004 0.000 1.065 392 I HN 0.149 nan 8.210 nan 0.000 0.418 393 L N 1.787 123.074 121.223 0.107 0.000 2.583 393 L HA 0.177 4.522 4.340 0.009 0.000 0.239 393 L C 0.066 176.988 176.870 0.086 0.000 1.347 393 L CA 0.559 55.476 54.840 0.128 0.000 1.246 393 L CB -0.989 41.149 42.059 0.132 0.000 1.496 393 L HN 0.040 nan 8.230 nan 0.000 0.413 394 S N 0.209 115.953 115.700 0.075 0.000 2.410 394 S HA 0.338 4.813 4.470 0.009 0.000 0.304 394 S C 1.394 176.016 174.600 0.036 0.000 1.095 394 S CA -0.398 57.834 58.200 0.054 0.000 1.089 394 S CB 1.590 64.823 63.200 0.055 0.000 0.968 394 S HN 0.651 nan 8.310 nan 0.000 0.480 395 G N 1.885 110.703 108.800 0.031 0.000 2.598 395 G HA2 -0.127 3.838 3.960 0.009 0.000 0.215 395 G HA3 -0.127 3.838 3.960 0.009 0.000 0.215 395 G C 0.732 175.629 174.900 -0.005 0.000 1.131 395 G CA 0.253 45.361 45.100 0.012 0.000 0.785 395 G HN 0.758 nan 8.290 nan 0.000 0.539 396 D N -0.106 120.293 120.400 -0.002 0.000 2.370 396 D HA 0.052 4.698 4.640 0.009 0.000 0.230 396 D C 0.633 176.896 176.300 -0.061 0.000 1.143 396 D CA -0.444 53.547 54.000 -0.016 0.000 0.834 396 D CB 0.036 40.841 40.800 0.009 0.000 0.944 396 D HN -0.070 nan 8.370 nan 0.000 0.504 397 R N 1.192 121.627 120.500 -0.109 0.000 2.441 397 R HA 0.358 4.703 4.340 0.009 0.000 0.284 397 R C -2.384 173.707 176.300 -0.348 0.000 1.070 397 R CA -2.216 53.709 56.100 -0.292 0.000 1.047 397 R CB -0.379 29.753 30.300 -0.281 0.000 1.016 397 R HN 0.087 nan 8.270 nan 0.000 0.477 398 P HA 0.035 nan 4.420 nan 0.000 0.265 398 P C 0.524 177.682 177.300 -0.237 0.000 1.193 398 P CA 0.790 63.689 63.100 -0.334 0.000 0.765 398 P CB 0.507 32.001 31.700 -0.343 0.000 0.823 399 G N 2.032 110.767 108.800 -0.108 0.000 2.143 399 G HA2 -0.248 3.717 3.960 0.009 0.000 0.248 399 G HA3 -0.248 3.717 3.960 0.009 0.000 0.248 399 G C -0.055 174.816 174.900 -0.048 0.000 0.991 399 G CA -0.461 44.608 45.100 -0.053 0.000 0.689 399 G HN 0.441 nan 8.290 nan 0.000 0.522 400 L N 0.106 121.290 121.223 -0.065 0.000 2.380 400 L HA 0.378 4.723 4.340 0.009 0.000 0.273 400 L C 1.994 178.843 176.870 -0.035 0.000 1.138 400 L CA -0.626 54.185 54.840 -0.048 0.000 0.832 400 L CB 0.864 42.893 42.059 -0.051 0.000 1.124 400 L HN 0.097 nan 8.230 nan 0.000 0.454 401 L N 2.166 123.369 121.223 -0.032 0.000 2.168 401 L HA 0.085 4.430 4.340 0.009 0.000 0.203 401 L C 0.886 177.740 176.870 -0.026 0.000 1.078 401 L CA 0.794 55.618 54.840 -0.027 0.000 0.780 401 L CB -0.061 41.981 42.059 -0.027 0.000 0.939 401 L HN 0.651 nan 8.230 nan 0.000 0.451 402 N N -0.336 118.346 118.700 -0.030 0.000 2.746 402 N HA 0.206 4.951 4.740 0.009 0.000 0.250 402 N C 0.635 176.131 175.510 -0.023 0.000 1.146 402 N CA -0.284 52.750 53.050 -0.026 0.000 0.828 402 N CB 1.436 39.904 38.487 -0.032 0.000 1.158 402 N HN -0.152 nan 8.380 nan 0.000 0.519 403 V N 2.573 122.477 119.914 -0.017 0.000 2.307 403 V HA -0.222 3.903 4.120 0.009 0.000 0.245 403 V C 2.396 178.488 176.094 -0.002 0.000 1.045 403 V CA 1.566 63.860 62.300 -0.010 0.000 1.024 403 V CB -0.340 31.478 31.823 -0.009 0.000 0.651 403 V HN 0.549 nan 8.190 nan 0.000 0.449 404 K N 1.032 121.431 120.400 -0.002 0.000 2.044 404 K HA -0.151 4.175 4.320 0.009 0.000 0.210 404 K C -0.046 176.558 176.600 0.006 0.000 1.049 404 K CA 2.097 58.387 56.287 0.004 0.000 0.927 404 K CB -1.478 31.023 32.500 0.003 0.000 0.713 404 K HN 0.438 nan 8.250 nan 0.000 0.443 405 P HA -0.161 nan 4.420 nan 0.000 0.216 405 P C 1.305 178.610 177.300 0.008 0.000 1.150 405 P CA 1.507 64.606 63.100 -0.001 0.000 0.837 405 P CB -0.034 31.657 31.700 -0.015 0.000 0.786 406 I N 0.217 120.791 120.570 0.007 0.000 2.252 406 I HA -0.199 3.976 4.170 0.009 0.000 0.245 406 I C 2.537 178.678 176.117 0.040 0.000 1.102 406 I CA 1.494 62.809 61.300 0.025 0.000 1.385 406 I CB -0.726 37.285 38.000 0.018 0.000 1.064 406 I HN -0.055 nan 8.210 nan 0.000 0.414 407 E N 0.725 120.945 120.200 0.032 0.000 2.106 407 E HA -0.217 4.139 4.350 0.009 0.000 0.192 407 E C 1.644 178.270 176.600 0.044 0.000 0.984 407 E CA 1.218 57.642 56.400 0.041 0.000 0.806 407 E CB -0.140 29.580 29.700 0.033 0.000 0.750 407 E HN 0.443 nan 8.360 nan 0.000 0.458 408 D N 0.834 121.255 120.400 0.035 0.000 2.149 408 D HA -0.148 4.497 4.640 0.009 0.000 0.198 408 D C 1.921 178.249 176.300 0.046 0.000 0.990 408 D CA 0.920 54.941 54.000 0.036 0.000 0.839 408 D CB -0.145 40.670 40.800 0.025 0.000 0.948 408 D HN 0.216 nan 8.370 nan 0.000 0.460 409 I N 0.424 121.025 120.570 0.051 0.000 2.286 409 I HA -0.219 3.956 4.170 0.009 0.000 0.245 409 I C 2.565 178.729 176.117 0.078 0.000 1.104 409 I CA 0.803 62.141 61.300 0.064 0.000 1.397 409 I CB -0.181 37.863 38.000 0.073 0.000 1.072 409 I HN -0.030 nan 8.210 nan 0.000 0.417 410 Q N 0.596 120.445 119.800 0.082 0.000 2.124 410 Q HA -0.284 4.061 4.340 0.009 0.000 0.202 410 Q C 1.959 178.021 176.000 0.104 0.000 0.977 410 Q CA 1.872 57.732 55.803 0.095 0.000 0.850 410 Q CB -0.131 28.660 28.738 0.088 0.000 0.901 410 Q HN 0.498 nan 8.270 nan 0.000 0.429 411 D N 0.101 120.553 120.400 0.087 0.000 2.117 411 D HA -0.204 4.441 4.640 0.009 0.000 0.197 411 D C 1.630 177.980 176.300 0.083 0.000 0.987 411 D CA 0.987 55.040 54.000 0.088 0.000 0.829 411 D CB -0.128 40.712 40.800 0.067 0.000 0.961 411 D HN 0.186 nan 8.370 nan 0.000 0.460 412 N N 0.542 119.284 118.700 0.071 0.000 2.106 412 N HA -0.107 4.639 4.740 0.009 0.000 0.188 412 N C 2.324 177.881 175.510 0.077 0.000 1.029 412 N CA 0.695 53.782 53.050 0.061 0.000 0.848 412 N CB -0.405 38.114 38.487 0.053 0.000 1.007 412 N HN 0.283 nan 8.380 nan 0.000 0.423 413 L N 0.382 121.665 121.223 0.100 0.000 2.141 413 L HA -0.052 4.293 4.340 0.009 0.000 0.209 413 L C 2.337 179.299 176.870 0.153 0.000 1.094 413 L CA 0.469 55.383 54.840 0.124 0.000 0.763 413 L CB -0.284 41.857 42.059 0.137 0.000 0.908 413 L HN 0.137 nan 8.230 nan 0.000 0.437 414 L N -0.842 120.483 121.223 0.171 0.000 2.201 414 L HA -0.212 4.133 4.340 0.009 0.000 0.212 414 L C 2.604 179.545 176.870 0.120 0.000 1.105 414 L CA 1.152 56.145 54.840 0.255 0.000 0.775 414 L CB -0.272 41.965 42.059 0.297 0.000 0.913 414 L HN 0.349 nan 8.230 nan 0.000 0.440 415 Q N -0.841 118.988 119.800 0.048 0.000 2.096 415 Q HA -0.099 4.247 4.340 0.009 0.000 0.197 415 Q C 2.450 178.420 176.000 -0.050 0.000 0.964 415 Q CA 1.257 57.035 55.803 -0.040 0.000 0.838 415 Q CB -0.112 28.621 28.738 -0.008 0.000 0.906 415 Q HN 0.543 nan 8.270 nan 0.000 0.444 416 A N 0.856 123.685 122.820 0.015 0.000 1.902 416 A HA -0.185 4.141 4.320 0.009 0.000 0.217 416 A C 2.002 179.602 177.584 0.027 0.000 1.181 416 A CA 1.138 53.191 52.037 0.027 0.000 0.623 416 A CB -0.638 18.402 19.000 0.066 0.000 0.818 416 A HN 0.358 nan 8.150 nan 0.000 0.443 417 L N 0.251 121.520 121.223 0.077 0.000 1.994 417 L HA -0.165 4.180 4.340 0.009 0.000 0.208 417 L C 2.273 179.141 176.870 -0.004 0.000 1.071 417 L CA 2.799 57.719 54.840 0.134 0.000 0.745 417 L CB -0.914 41.340 42.059 0.325 0.000 0.892 417 L HN 0.621 nan 8.230 nan 0.000 0.431 418 E N -0.883 119.132 120.200 -0.308 0.000 2.058 418 E HA -0.285 4.070 4.350 0.009 0.000 0.194 418 E C 2.217 178.656 176.600 -0.268 0.000 0.997 418 E CA 1.688 57.701 56.400 -0.645 0.000 0.801 418 E CB -0.308 28.700 29.700 -1.154 0.000 0.746 418 E HN 0.429 nan 8.360 nan 0.000 0.450 419 L N 1.309 122.424 121.223 -0.179 0.000 2.017 419 L HA -0.213 4.133 4.340 0.009 0.000 0.208 419 L C 2.468 179.301 176.870 -0.061 0.000 1.073 419 L CA 2.200 56.980 54.840 -0.100 0.000 0.745 419 L CB -0.853 41.164 42.059 -0.071 0.000 0.894 419 L HN 0.195 nan 8.230 nan 0.000 0.432 420 Q N -0.460 119.318 119.800 -0.036 0.000 2.135 420 Q HA -0.182 4.164 4.340 0.009 0.000 0.204 420 Q C 2.049 178.049 176.000 -0.000 0.000 0.981 420 Q CA 2.088 57.881 55.803 -0.016 0.000 0.856 420 Q CB -0.486 28.264 28.738 0.021 0.000 0.902 420 Q HN 0.636 nan 8.270 nan 0.000 0.425 421 L N -0.414 120.833 121.223 0.040 0.000 2.109 421 L HA -0.083 4.263 4.340 0.009 0.000 0.207 421 L C 2.313 179.230 176.870 0.079 0.000 1.086 421 L CA 1.244 56.159 54.840 0.124 0.000 0.760 421 L CB -0.270 41.876 42.059 0.144 0.000 0.910 421 L HN 0.159 nan 8.230 nan 0.000 0.437 422 K N 0.068 120.472 120.400 0.006 0.000 2.155 422 K HA -0.062 4.263 4.320 0.009 0.000 0.203 422 K C 1.983 178.567 176.600 -0.027 0.000 1.052 422 K CA 0.969 57.251 56.287 -0.008 0.000 0.948 422 K CB 0.032 32.510 32.500 -0.037 0.000 0.728 422 K HN 0.239 nan 8.250 nan 0.000 0.448 423 L N 0.492 121.686 121.223 -0.049 0.000 2.418 423 L HA -0.035 4.310 4.340 0.009 0.000 0.218 423 L C 1.760 178.558 176.870 -0.119 0.000 1.125 423 L CA 0.520 55.318 54.840 -0.071 0.000 0.835 423 L CB -0.032 41.986 42.059 -0.068 0.000 0.953 423 L HN 0.185 nan 8.230 nan 0.000 0.454 424 N N -1.216 117.374 118.700 -0.184 0.000 2.294 424 N HA -0.026 4.719 4.740 0.009 0.000 0.186 424 N C 0.267 175.402 175.510 -0.625 0.000 1.107 424 N CA 0.433 53.244 53.050 -0.399 0.000 0.884 424 N CB 0.573 38.780 38.487 -0.467 0.000 1.030 424 N HN 0.189 nan 8.380 nan 0.000 0.482 425 H N -0.301 118.746 119.070 -0.038 0.000 2.597 425 H HA 0.258 4.819 4.556 0.009 0.000 0.225 425 H C -1.905 173.406 175.328 -0.029 0.000 1.422 425 H CA -1.053 54.973 56.048 -0.036 0.000 1.335 425 H CB 1.290 31.027 29.762 -0.042 0.000 1.783 425 H HN 0.234 nan 8.280 nan 0.000 0.513 426 P HA -0.140 nan 4.420 nan 0.000 0.221 426 P C 0.971 178.285 177.300 0.023 0.000 1.145 426 P CA 1.131 64.241 63.100 0.017 0.000 0.795 426 P CB 0.623 32.319 31.700 -0.008 0.000 0.775 427 E N -0.564 119.655 120.200 0.032 0.000 2.474 427 E HA 0.058 4.413 4.350 0.009 0.000 0.194 427 E C 0.416 177.028 176.600 0.019 0.000 1.041 427 E CA 0.013 56.425 56.400 0.021 0.000 0.874 427 E CB 0.170 29.879 29.700 0.016 0.000 0.914 427 E HN 0.063 nan 8.360 nan 0.000 0.498 428 S N 1.399 117.119 115.700 0.033 0.000 2.485 428 S HA 0.089 4.564 4.470 0.009 0.000 0.312 428 S C -0.054 174.548 174.600 0.004 0.000 1.102 428 S CA -0.229 57.972 58.200 0.002 0.000 1.066 428 S CB 0.308 63.490 63.200 -0.031 0.000 1.102 428 S HN 0.054 nan 8.310 nan 0.000 0.519 429 S N 3.977 119.677 115.700 -0.001 0.000 2.575 429 S HA 0.014 4.489 4.470 0.009 0.000 0.295 429 S C 0.718 175.323 174.600 0.009 0.000 1.267 429 S CA 0.249 58.453 58.200 0.007 0.000 1.074 429 S CB -0.018 63.182 63.200 0.001 0.000 0.829 429 S HN 0.818 nan 8.310 nan 0.000 0.497 430 Q N 1.457 121.276 119.800 0.032 0.000 2.437 430 Q HA -0.228 4.117 4.340 0.009 0.000 0.274 430 Q C 0.655 176.678 176.000 0.038 0.000 1.165 430 Q CA 0.815 56.648 55.803 0.050 0.000 0.925 430 Q CB -2.079 26.675 28.738 0.028 0.000 1.327 430 Q HN 0.812 nan 8.270 nan 0.000 0.505 431 L N -0.892 120.350 121.223 0.031 0.000 2.191 431 L HA -0.102 4.243 4.340 0.009 0.000 0.212 431 L C 1.740 178.625 176.870 0.024 0.000 1.103 431 L CA 1.994 56.821 54.840 -0.022 0.000 0.769 431 L CB -0.435 41.588 42.059 -0.060 0.000 0.908 431 L HN 0.336 nan 8.230 nan 0.000 0.438 432 F N 0.424 120.346 119.950 -0.046 0.000 2.060 432 F HA -0.107 4.424 4.527 0.007 0.000 0.295 432 F C 2.343 178.135 175.800 -0.013 0.000 1.120 432 F CA 1.562 59.549 58.000 -0.021 0.000 1.205 432 F CB -0.979 38.027 39.000 0.011 0.000 0.986 432 F HN 0.123 nan 8.300 nan 0.000 0.470 433 A N 0.631 123.383 122.820 -0.112 0.000 1.883 433 A HA -0.248 4.077 4.320 0.009 0.000 0.217 433 A C 2.245 179.739 177.584 -0.150 0.000 1.186 433 A CA 2.184 54.107 52.037 -0.191 0.000 0.624 433 A CB -0.856 18.114 19.000 -0.050 0.000 0.822 433 A HN 0.509 nan 8.150 nan 0.000 0.444 434 K N -0.865 119.476 120.400 -0.099 0.000 2.209 434 K HA -0.102 4.223 4.320 0.009 0.000 0.204 434 K C 1.840 178.365 176.600 -0.124 0.000 1.048 434 K CA 1.248 57.479 56.287 -0.092 0.000 0.940 434 K CB -0.331 32.114 32.500 -0.091 0.000 0.729 434 K HN 0.418 nan 8.250 nan 0.000 0.451 435 L N 1.193 122.303 121.223 -0.189 0.000 2.072 435 L HA -0.078 4.267 4.340 0.009 0.000 0.205 435 L C 1.734 178.519 176.870 -0.141 0.000 1.079 435 L CA 1.498 56.177 54.840 -0.268 0.000 0.752 435 L CB -0.285 41.559 42.059 -0.358 0.000 0.906 435 L HN 0.097 nan 8.230 nan 0.000 0.436 436 L N -0.940 120.201 121.223 -0.137 0.000 2.201 436 L HA -0.172 4.174 4.340 0.009 0.000 0.212 436 L C 2.570 179.466 176.870 0.043 0.000 1.105 436 L CA 0.931 55.756 54.840 -0.025 0.000 0.775 436 L CB -0.582 41.348 42.059 -0.215 0.000 0.913 436 L HN 0.401 nan 8.230 nan 0.000 0.440 437 Q N -0.059 119.744 119.800 0.006 0.000 2.170 437 Q HA -0.163 4.182 4.340 0.009 0.000 0.203 437 Q C 1.873 177.944 176.000 0.118 0.000 0.976 437 Q CA 0.915 56.745 55.803 0.044 0.000 0.858 437 Q CB -0.006 28.744 28.738 0.019 0.000 0.907 437 Q HN 0.297 nan 8.270 nan 0.000 0.433 438 K N 0.394 120.903 120.400 0.180 0.000 2.442 438 K HA -0.026 4.299 4.320 0.009 0.000 0.198 438 K C 1.586 178.392 176.600 0.342 0.000 1.042 438 K CA 0.721 57.208 56.287 0.332 0.000 0.958 438 K CB -0.082 32.731 32.500 0.522 0.000 0.766 438 K HN 0.319 nan 8.250 nan 0.000 0.474 439 M N 0.497 120.274 119.600 0.294 0.000 2.476 439 M HA -0.122 4.363 4.480 0.009 0.000 0.262 439 M C 1.953 178.329 176.300 0.127 0.000 1.079 439 M CA 1.417 56.863 55.300 0.244 0.000 1.104 439 M CB -0.149 32.581 32.600 0.217 0.000 1.409 439 M HN 0.195 nan 8.290 nan 0.000 0.467 440 T N -3.125 111.493 114.554 0.107 0.000 3.009 440 T HA -0.044 4.311 4.350 0.009 0.000 0.258 440 T C 1.085 175.808 174.700 0.039 0.000 1.063 440 T CA 1.220 63.353 62.100 0.055 0.000 1.139 440 T CB -0.249 68.645 68.868 0.043 0.000 0.890 440 T HN 0.224 nan 8.240 nan 0.000 0.471 441 D N 1.600 122.049 120.400 0.081 0.000 2.123 441 D HA -0.004 4.641 4.640 0.009 0.000 0.196 441 D C 2.040 178.288 176.300 -0.087 0.000 0.992 441 D CA 0.969 55.005 54.000 0.060 0.000 0.833 441 D CB -0.383 40.552 40.800 0.226 0.000 0.954 441 D HN 0.351 nan 8.370 nan 0.000 0.455 442 L N -0.073 121.085 121.223 -0.110 0.000 2.017 442 L HA -0.142 4.203 4.340 0.009 0.000 0.208 442 L C 2.472 179.297 176.870 -0.076 0.000 1.073 442 L CA 0.866 55.588 54.840 -0.197 0.000 0.745 442 L CB -0.251 41.741 42.059 -0.111 0.000 0.894 442 L HN -0.039 nan 8.230 nan 0.000 0.432 443 R N 0.055 120.533 120.500 -0.037 0.000 2.091 443 R HA -0.172 4.173 4.340 0.009 0.000 0.238 443 R C 2.367 178.605 176.300 -0.104 0.000 1.136 443 R CA 1.453 57.516 56.100 -0.061 0.000 0.959 443 R CB -0.324 29.936 30.300 -0.067 0.000 0.856 443 R HN 0.322 nan 8.270 nan 0.000 0.437 444 Q N 0.013 119.763 119.800 -0.084 0.000 2.135 444 Q HA -0.148 4.198 4.340 0.009 0.000 0.204 444 Q C 2.050 178.000 176.000 -0.082 0.000 0.981 444 Q CA 1.258 57.013 55.803 -0.080 0.000 0.856 444 Q CB -0.176 28.530 28.738 -0.053 0.000 0.902 444 Q HN 0.380 nan 8.270 nan 0.000 0.425 445 I N 0.242 120.744 120.570 -0.114 0.000 2.142 445 I HA -0.217 3.958 4.170 0.009 0.000 0.240 445 I C 2.483 178.570 176.117 -0.050 0.000 1.078 445 I CA 1.011 62.210 61.300 -0.170 0.000 1.343 445 I CB -1.258 36.524 38.000 -0.363 0.000 1.046 445 I HN -0.004 nan 8.210 nan 0.000 0.405 446 V N 1.257 121.208 119.914 0.061 0.000 2.295 446 V HA -0.274 3.851 4.120 0.009 0.000 0.246 446 V C 2.787 178.980 176.094 0.165 0.000 1.049 446 V CA 2.436 64.859 62.300 0.206 0.000 1.024 446 V CB -1.348 30.648 31.823 0.287 0.000 0.648 446 V HN 0.611 nan 8.190 nan 0.000 0.447 447 T N -1.827 112.736 114.554 0.015 0.000 2.746 447 T HA -0.243 4.112 4.350 0.009 0.000 0.267 447 T C 1.729 176.441 174.700 0.020 0.000 1.039 447 T CA 1.755 63.851 62.100 -0.007 0.000 1.142 447 T CB -0.436 68.359 68.868 -0.120 0.000 0.866 447 T HN 0.546 nan 8.240 nan 0.000 0.444 448 E N 0.122 120.315 120.200 -0.011 0.000 2.085 448 E HA -0.214 4.141 4.350 0.009 0.000 0.194 448 E C 2.146 178.720 176.600 -0.043 0.000 0.994 448 E CA 1.503 57.874 56.400 -0.049 0.000 0.801 448 E CB -0.259 29.396 29.700 -0.075 0.000 0.743 448 E HN 0.758 nan 8.360 nan 0.000 0.453 449 H N -0.057 118.985 119.070 -0.047 0.000 2.321 449 H HA -0.104 4.457 4.556 0.008 0.000 0.300 449 H C 2.056 177.411 175.328 0.045 0.000 1.087 449 H CA 1.718 57.789 56.048 0.039 0.000 1.319 449 H CB 0.011 29.860 29.762 0.145 0.000 1.379 449 H HN -0.059 nan 8.280 nan 0.000 0.501 450 V N 0.798 120.840 119.914 0.213 0.000 2.392 450 V HA -0.297 3.828 4.120 0.009 0.000 0.249 450 V C 2.224 178.315 176.094 -0.005 0.000 1.059 450 V CA 2.142 64.499 62.300 0.096 0.000 1.051 450 V CB -0.429 31.506 31.823 0.187 0.000 0.658 450 V HN 0.585 nan 8.190 nan 0.000 0.455 451 Q N -0.886 118.894 119.800 -0.034 0.000 2.049 451 Q HA -0.149 4.196 4.340 0.009 0.000 0.198 451 Q C 2.263 178.161 176.000 -0.170 0.000 0.971 451 Q CA 1.170 56.920 55.803 -0.087 0.000 0.833 451 Q CB -0.296 28.386 28.738 -0.092 0.000 0.896 451 Q HN 0.431 nan 8.270 nan 0.000 0.434 452 L N 0.559 121.602 121.223 -0.301 0.000 2.127 452 L HA -0.197 4.148 4.340 0.009 0.000 0.211 452 L C 2.140 178.856 176.870 -0.256 0.000 1.089 452 L CA 1.173 55.699 54.840 -0.525 0.000 0.757 452 L CB -0.805 40.517 42.059 -1.229 0.000 0.899 452 L HN 0.196 nan 8.230 nan 0.000 0.434 453 L N -0.899 120.301 121.223 -0.038 0.000 2.083 453 L HA -0.174 4.171 4.340 0.009 0.000 0.209 453 L C 2.584 179.431 176.870 -0.039 0.000 1.083 453 L CA 1.546 56.423 54.840 0.063 0.000 0.752 453 L CB -1.093 40.922 42.059 -0.073 0.000 0.899 453 L HN 0.370 nan 8.230 nan 0.000 0.433 454 Q N -0.928 118.829 119.800 -0.071 0.000 2.124 454 Q HA -0.117 4.228 4.340 0.009 0.000 0.202 454 Q C 2.391 178.338 176.000 -0.088 0.000 0.977 454 Q CA 1.230 56.994 55.803 -0.065 0.000 0.850 454 Q CB -0.568 28.136 28.738 -0.057 0.000 0.901 454 Q HN 0.359 nan 8.270 nan 0.000 0.429 455 V N 1.412 121.247 119.914 -0.132 0.000 2.295 455 V HA -0.237 3.888 4.120 0.009 0.000 0.246 455 V C 2.338 178.334 176.094 -0.164 0.000 1.049 455 V CA 1.387 63.592 62.300 -0.159 0.000 1.024 455 V CB -0.536 31.152 31.823 -0.225 0.000 0.648 455 V HN 0.305 nan 8.190 nan 0.000 0.447 456 I N -0.431 120.027 120.570 -0.188 0.000 2.335 456 I HA -0.295 3.881 4.170 0.009 0.000 0.251 456 I C 2.471 178.510 176.117 -0.130 0.000 1.129 456 I CA 1.596 62.760 61.300 -0.226 0.000 1.402 456 I CB -0.151 37.682 38.000 -0.278 0.000 1.069 456 I HN 0.344 nan 8.210 nan 0.000 0.424 457 K N 0.197 120.548 120.400 -0.082 0.000 2.283 457 K HA -0.140 4.185 4.320 0.009 0.000 0.202 457 K C 1.852 178.427 176.600 -0.042 0.000 1.048 457 K CA 0.930 57.191 56.287 -0.043 0.000 0.948 457 K CB 0.106 32.591 32.500 -0.025 0.000 0.742 457 K HN 0.317 nan 8.250 nan 0.000 0.458 458 K N -0.430 119.934 120.400 -0.059 0.000 2.308 458 K HA -0.008 4.317 4.320 0.009 0.000 0.197 458 K C 1.845 178.415 176.600 -0.049 0.000 1.049 458 K CA 1.266 57.524 56.287 -0.049 0.000 0.991 458 K CB 0.541 33.009 32.500 -0.053 0.000 0.836 458 K HN 0.174 nan 8.250 nan 0.000 0.500 459 T N -1.372 113.141 114.554 -0.069 0.000 3.022 459 T HA 0.119 4.474 4.350 0.009 0.000 0.250 459 T C 0.495 175.179 174.700 -0.027 0.000 1.060 459 T CA -0.119 61.947 62.100 -0.057 0.000 1.013 459 T CB 0.285 69.098 68.868 -0.092 0.000 0.982 459 T HN -0.164 nan 8.240 nan 0.000 0.508 460 E N 2.261 122.444 120.200 -0.027 0.000 2.249 460 E HA 0.473 4.828 4.350 0.009 0.000 0.263 460 E C 0.459 177.068 176.600 0.015 0.000 0.950 460 E CA -0.450 55.960 56.400 0.016 0.000 0.827 460 E CB 1.609 31.332 29.700 0.038 0.000 1.220 460 E HN 0.437 nan 8.360 nan 0.000 0.411 461 T N -2.147 112.424 114.554 0.028 0.000 3.018 461 T HA 0.067 4.423 4.350 0.009 0.000 0.338 461 T C 0.266 174.986 174.700 0.033 0.000 1.208 461 T CA -0.601 61.514 62.100 0.025 0.000 0.963 461 T CB -0.130 68.753 68.868 0.024 0.000 1.697 461 T HN 0.328 nan 8.240 nan 0.000 0.560 462 D N 0.810 121.230 120.400 0.034 0.000 2.536 462 D HA 0.001 4.647 4.640 0.009 0.000 0.260 462 D C 1.067 177.405 176.300 0.064 0.000 1.270 462 D CA 0.351 54.376 54.000 0.043 0.000 0.934 462 D CB -0.082 40.740 40.800 0.037 0.000 1.129 462 D HN 0.608 nan 8.370 nan 0.000 0.533 463 M N 2.163 121.809 119.600 0.077 0.000 2.731 463 M HA 0.188 4.673 4.480 0.009 0.000 0.231 463 M C 0.435 176.823 176.300 0.145 0.000 1.295 463 M CA 0.062 55.436 55.300 0.124 0.000 1.283 463 M CB -0.710 31.959 32.600 0.115 0.000 1.146 463 M HN 0.333 nan 8.290 nan 0.000 0.523 464 S N 1.310 117.088 115.700 0.130 0.000 3.177 464 S HA -0.065 4.410 4.470 0.009 0.000 0.853 464 S C -0.577 174.112 174.600 0.149 0.000 1.035 464 S CA -0.452 57.818 58.200 0.117 0.000 1.238 464 S CB -1.323 61.925 63.200 0.080 0.000 0.919 464 S HN 0.427 nan 8.310 nan 0.000 0.291 465 L N 3.968 125.282 121.223 0.152 0.000 2.454 465 L HA 0.533 4.878 4.340 0.009 0.000 0.256 465 L C 1.499 178.460 176.870 0.150 0.000 1.136 465 L CA -0.226 54.713 54.840 0.165 0.000 0.804 465 L CB 0.365 42.540 42.059 0.194 0.000 1.181 465 L HN 0.980 nan 8.230 nan 0.000 0.469 466 H N 3.606 122.709 119.070 0.055 0.000 2.897 466 H HA 0.023 4.585 4.556 0.009 0.000 0.347 466 H C -1.769 173.579 175.328 0.033 0.000 1.068 466 H CA -1.054 55.014 56.048 0.034 0.000 1.426 466 H CB 1.202 30.966 29.762 0.004 0.000 1.410 466 H HN 0.341 nan 8.280 nan 0.000 0.597 467 P HA -0.234 nan 4.420 nan 0.000 0.217 467 P C 1.740 179.100 177.300 0.101 0.000 1.151 467 P CA 0.912 63.943 63.100 -0.116 0.000 0.849 467 P CB 0.265 31.815 31.700 -0.249 0.000 0.787 468 L N -0.684 120.789 121.223 0.417 0.000 2.093 468 L HA -0.057 4.288 4.340 0.009 0.000 0.208 468 L C 2.520 179.457 176.870 0.112 0.000 1.085 468 L CA 1.517 56.500 54.840 0.238 0.000 0.755 468 L CB -1.483 40.677 42.059 0.168 0.000 0.904 468 L HN -0.167 nan 8.230 nan 0.000 0.435 469 L N -1.220 120.103 121.223 0.166 0.000 2.156 469 L HA -0.165 4.180 4.340 0.009 0.000 0.208 469 L C 2.584 179.562 176.870 0.181 0.000 1.095 469 L CA 0.981 55.892 54.840 0.118 0.000 0.770 469 L CB -0.570 41.606 42.059 0.195 0.000 0.914 469 L HN 0.352 nan 8.230 nan 0.000 0.439 470 Q N -0.068 119.843 119.800 0.185 0.000 2.084 470 Q HA -0.267 4.079 4.340 0.009 0.000 0.202 470 Q C 2.191 178.253 176.000 0.104 0.000 0.978 470 Q CA 1.751 57.654 55.803 0.168 0.000 0.844 470 Q CB -0.058 28.747 28.738 0.112 0.000 0.898 470 Q HN 0.450 nan 8.270 nan 0.000 0.426 471 E N 0.522 120.753 120.200 0.052 0.000 2.038 471 E HA -0.224 4.131 4.350 0.009 0.000 0.195 471 E C 1.937 178.509 176.600 -0.047 0.000 1.000 471 E CA 1.081 57.485 56.400 0.007 0.000 0.803 471 E CB -0.088 29.610 29.700 -0.003 0.000 0.750 471 E HN 0.324 nan 8.360 nan 0.000 0.448 472 I N 0.094 120.596 120.570 -0.112 0.000 2.163 472 I HA -0.297 3.878 4.170 0.009 0.000 0.243 472 I C 1.938 177.870 176.117 -0.308 0.000 1.085 472 I CA 1.224 62.369 61.300 -0.259 0.000 1.347 472 I CB -0.231 37.565 38.000 -0.340 0.000 1.044 472 I HN 0.209 nan 8.210 nan 0.000 0.408 473 Y N 0.763 121.039 120.300 -0.040 0.000 2.571 473 Y HA -0.043 4.512 4.550 0.008 0.000 0.294 473 Y C 1.333 177.212 175.900 -0.034 0.000 1.141 473 Y CA 0.287 58.362 58.100 -0.041 0.000 1.308 473 Y CB -0.558 37.911 38.460 0.016 0.000 1.002 473 Y HN 0.037 nan 8.280 nan 0.000 0.551 474 K N 2.126 122.579 120.400 0.088 0.000 2.395 474 K HA -0.084 4.241 4.320 0.009 0.000 0.283 474 K C -0.606 176.017 176.600 0.039 0.000 1.068 474 K CA 0.410 56.735 56.287 0.065 0.000 1.039 474 K CB -0.188 32.336 32.500 0.039 0.000 0.924 474 K HN 0.306 nan 8.250 nan 0.000 0.468 475 D N 1.959 122.397 120.400 0.065 0.000 2.718 475 D HA -0.223 4.422 4.640 0.009 0.000 0.242 475 D C -0.699 175.641 176.300 0.066 0.000 1.123 475 D CA 0.662 54.704 54.000 0.070 0.000 0.690 475 D CB -1.021 39.818 40.800 0.065 0.000 1.059 475 D HN 0.324 nan 8.370 nan 0.000 0.429 476 L N 1.322 122.586 121.223 0.068 0.000 2.325 476 L HA 0.406 4.751 4.340 0.009 0.000 0.278 476 L C 0.539 177.538 176.870 0.214 0.000 1.023 476 L CA -0.815 54.025 54.840 -0.001 0.000 0.811 476 L CB 0.801 42.832 42.059 -0.046 0.000 1.249 476 L HN 0.090 nan 8.230 nan 0.000 0.431 477 Y N 0.000 120.449 120.300 0.248 0.000 2.660 477 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 477 Y CA 0.000 58.217 58.100 0.194 0.000 1.940 477 Y CB 0.000 38.594 38.460 0.223 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758