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 3lmp_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFXX XXXXXEQSKE 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 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 2.405 118.103 115.700 -0.003 0.000 2.423 208 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 208 S C 1.754 176.356 174.600 0.004 0.000 1.014 208 S CA 1.099 59.297 58.200 -0.003 0.000 0.965 208 S CB -0.129 63.067 63.200 -0.007 0.000 0.785 208 S HN 0.649 nan 8.310 nan 0.000 0.495 209 A N 2.468 125.290 122.820 0.005 0.000 1.865 209 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 209 A C 1.817 179.409 177.584 0.014 0.000 1.191 209 A CA 1.917 53.960 52.037 0.009 0.000 0.623 209 A CB -0.793 18.211 19.000 0.007 0.000 0.826 209 A HN 0.358 nan 8.150 nan 0.000 0.444 210 D N -0.120 120.287 120.400 0.010 0.000 2.178 210 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 210 D C 1.893 178.204 176.300 0.019 0.000 0.980 210 D CA 0.870 54.877 54.000 0.011 0.000 0.842 210 D CB -0.316 40.487 40.800 0.005 0.000 0.948 210 D HN 0.477 nan 8.370 nan 0.000 0.472 211 L N 0.329 121.563 121.223 0.018 0.000 2.093 211 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 211 L C 2.408 179.300 176.870 0.036 0.000 1.085 211 L CA 0.783 55.638 54.840 0.025 0.000 0.755 211 L CB -0.117 41.950 42.059 0.012 0.000 0.904 211 L HN -0.083 nan 8.230 nan 0.000 0.435 212 R N 0.118 120.637 120.500 0.032 0.000 2.093 212 R HA 0.028 4.368 4.340 -0.000 0.000 0.224 212 R C 2.285 178.621 176.300 0.061 0.000 1.101 212 R CA 1.231 57.355 56.100 0.040 0.000 0.979 212 R CB -0.920 29.397 30.300 0.028 0.000 0.877 212 R HN 0.293 nan 8.270 nan 0.000 0.441 213 A N 1.402 124.255 122.820 0.055 0.000 1.902 213 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 213 A C 2.175 179.820 177.584 0.102 0.000 1.181 213 A CA 1.142 53.220 52.037 0.069 0.000 0.623 213 A CB -0.519 18.508 19.000 0.044 0.000 0.818 213 A HN 0.211 nan 8.150 nan 0.000 0.443 214 L N -0.141 121.132 121.223 0.083 0.000 2.017 214 L HA -0.060 4.279 4.340 -0.000 0.000 0.208 214 L C 2.661 179.632 176.870 0.169 0.000 1.073 214 L CA 2.251 57.158 54.840 0.111 0.000 0.745 214 L CB -0.888 41.213 42.059 0.071 0.000 0.894 214 L HN 0.340 nan 8.230 nan 0.000 0.432 215 A N -0.395 122.503 122.820 0.130 0.000 1.908 215 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 215 A C 2.366 180.057 177.584 0.177 0.000 1.181 215 A CA 2.172 54.289 52.037 0.133 0.000 0.627 215 A CB -0.681 18.367 19.000 0.081 0.000 0.818 215 A HN 0.472 nan 8.150 nan 0.000 0.445 216 K N -0.432 120.072 120.400 0.175 0.000 2.097 216 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 216 K C 1.849 178.579 176.600 0.217 0.000 1.050 216 K CA 2.065 58.477 56.287 0.208 0.000 0.938 216 K CB -0.632 31.961 32.500 0.155 0.000 0.718 216 K HN 0.680 nan 8.250 nan 0.000 0.442 217 H N -0.016 119.125 119.070 0.119 0.000 2.352 217 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 217 H C 1.657 177.075 175.328 0.150 0.000 1.097 217 H CA 2.330 58.439 56.048 0.102 0.000 1.311 217 H CB -0.123 29.680 29.762 0.067 0.000 1.377 217 H HN 0.185 nan 8.280 nan 0.000 0.504 218 L N -0.799 120.534 121.223 0.184 0.000 2.056 218 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 218 L C 2.327 179.414 176.870 0.363 0.000 1.078 218 L CA 1.531 56.515 54.840 0.240 0.000 0.749 218 L CB -0.701 41.551 42.059 0.321 0.000 0.901 218 L HN 0.407 nan 8.230 nan 0.000 0.433 219 Y N 1.059 121.433 120.300 0.124 0.000 2.128 219 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 219 Y C 2.393 178.370 175.900 0.129 0.000 1.154 219 Y CA 1.362 59.507 58.100 0.075 0.000 1.149 219 Y CB 0.136 38.606 38.460 0.016 0.000 0.976 219 Y HN 0.248 nan 8.280 nan 0.000 0.505 220 D N -0.301 120.111 120.400 0.020 0.000 2.117 220 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 220 D C 2.316 178.591 176.300 -0.041 0.000 0.987 220 D CA 1.665 55.600 54.000 -0.108 0.000 0.829 220 D CB -0.307 40.443 40.800 -0.084 0.000 0.961 220 D HN 0.291 nan 8.370 nan 0.000 0.460 221 S N -0.217 115.468 115.700 -0.024 0.000 2.382 221 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 221 S C 1.857 176.585 174.600 0.213 0.000 1.027 221 S CA 0.554 58.767 58.200 0.022 0.000 0.991 221 S CB -0.479 62.670 63.200 -0.086 0.000 0.823 221 S HN 0.391 nan 8.310 nan 0.000 0.469 222 Y N 2.205 122.643 120.300 0.231 0.000 2.165 222 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 222 Y C 1.929 177.875 175.900 0.078 0.000 1.155 222 Y CA 1.351 59.526 58.100 0.126 0.000 1.164 222 Y CB -0.199 38.383 38.460 0.203 0.000 0.978 222 Y HN 0.124 nan 8.280 nan 0.000 0.513 223 I N 0.743 121.465 120.570 0.254 0.000 2.394 223 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 223 I C 2.040 178.138 176.117 -0.032 0.000 1.136 223 I CA 1.518 62.870 61.300 0.086 0.000 1.425 223 I CB -1.098 36.868 38.000 -0.057 0.000 1.079 223 I HN 0.329 nan 8.210 nan 0.000 0.425 224 K N 0.320 120.684 120.400 -0.061 0.000 2.103 224 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 224 K C 2.205 178.698 176.600 -0.178 0.000 1.052 224 K CA 1.325 57.553 56.287 -0.098 0.000 0.945 224 K CB -0.024 32.426 32.500 -0.084 0.000 0.722 224 K HN 0.153 nan 8.250 nan 0.000 0.443 225 S N 0.115 115.624 115.700 -0.319 0.000 2.439 225 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 225 S C 0.025 174.189 174.600 -0.726 0.000 1.029 225 S CA 0.448 58.290 58.200 -0.596 0.000 0.946 225 S CB 0.144 62.812 63.200 -0.886 0.000 0.797 225 S HN 0.062 nan 8.310 nan 0.000 0.504 226 F N 1.485 121.280 119.950 -0.258 0.000 2.366 226 F HA 0.430 4.957 4.527 -0.000 0.000 0.366 226 F C -2.020 173.657 175.800 -0.205 0.000 1.096 226 F CA -2.713 55.103 58.000 -0.306 0.000 1.060 226 F CB 0.908 39.559 39.000 -0.583 0.000 1.282 226 F HN -0.091 nan 8.300 nan 0.000 0.450 227 P HA -0.164 nan 4.420 nan 0.000 0.214 227 P C 0.227 177.537 177.300 0.017 0.000 1.163 227 P CA 0.999 64.096 63.100 -0.004 0.000 0.883 227 P CB 0.371 32.057 31.700 -0.023 0.000 0.788 228 L N 0.968 122.201 121.223 0.017 0.000 2.270 228 L HA 0.272 4.612 4.340 -0.000 0.000 0.286 228 L C 0.302 177.192 176.870 0.034 0.000 1.059 228 L CA -0.472 54.383 54.840 0.025 0.000 0.839 228 L CB -0.475 41.593 42.059 0.015 0.000 1.221 228 L HN -0.036 nan 8.230 nan 0.000 0.431 229 T N 0.357 114.959 114.554 0.079 0.000 2.816 229 T HA 0.212 4.561 4.350 -0.000 0.000 0.282 229 T C 1.096 175.875 174.700 0.132 0.000 0.993 229 T CA -0.339 61.852 62.100 0.150 0.000 0.994 229 T CB 0.947 69.961 68.868 0.244 0.000 1.025 229 T HN 0.621 nan 8.240 nan 0.000 0.529 230 K N 0.262 120.762 120.400 0.167 0.000 2.097 230 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 230 K C 2.405 179.064 176.600 0.098 0.000 1.049 230 K CA 1.166 57.524 56.287 0.117 0.000 0.933 230 K CB -0.816 31.751 32.500 0.113 0.000 0.717 230 K HN 0.712 nan 8.250 nan 0.000 0.442 231 A N 1.605 124.494 122.820 0.115 0.000 1.858 231 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 231 A C 1.900 179.531 177.584 0.077 0.000 1.190 231 A CA 1.823 53.915 52.037 0.091 0.000 0.617 231 A CB -0.411 18.655 19.000 0.111 0.000 0.827 231 A HN 0.313 nan 8.150 nan 0.000 0.443 232 K N -0.395 120.056 120.400 0.085 0.000 2.148 232 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 232 K C 2.255 178.893 176.600 0.064 0.000 1.050 232 K CA 0.950 57.278 56.287 0.068 0.000 0.942 232 K CB -0.274 32.266 32.500 0.066 0.000 0.724 232 K HN 0.456 nan 8.250 nan 0.000 0.446 233 A N 1.619 124.482 122.820 0.071 0.000 1.873 233 A HA -0.128 4.191 4.320 -0.000 0.000 0.215 233 A C 1.967 179.592 177.584 0.067 0.000 1.186 233 A CA 1.130 53.211 52.037 0.074 0.000 0.616 233 A CB -0.190 18.858 19.000 0.079 0.000 0.823 233 A HN 0.084 nan 8.150 nan 0.000 0.442 234 R N 0.108 120.644 120.500 0.060 0.000 2.148 234 R HA 0.048 4.388 4.340 -0.000 0.000 0.227 234 R C 2.175 178.494 176.300 0.032 0.000 1.103 234 R CA 1.220 57.348 56.100 0.046 0.000 0.983 234 R CB -1.536 28.788 30.300 0.039 0.000 0.874 234 R HN 0.520 nan 8.270 nan 0.000 0.451 235 A N 0.827 123.669 122.820 0.035 0.000 1.969 235 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 235 A C 2.221 179.816 177.584 0.019 0.000 1.169 235 A CA 0.997 53.050 52.037 0.026 0.000 0.635 235 A CB -0.336 18.684 19.000 0.032 0.000 0.810 235 A HN 0.193 nan 8.150 nan 0.000 0.445 236 I N -1.211 119.376 120.570 0.028 0.000 2.339 236 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 236 I C 2.147 178.257 176.117 -0.012 0.000 1.096 236 I CA 0.557 61.869 61.300 0.020 0.000 1.408 236 I CB -0.332 37.697 38.000 0.048 0.000 1.092 236 I HN 0.187 nan 8.210 nan 0.000 0.423 237 L N 0.774 121.997 121.223 -0.001 0.000 2.043 237 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 237 L C 2.760 179.589 176.870 -0.070 0.000 1.075 237 L CA 2.570 57.383 54.840 -0.046 0.000 0.752 237 L CB -1.164 40.907 42.059 0.020 0.000 0.891 237 L HN 0.472 nan 8.230 nan 0.000 0.432 238 T N -4.713 109.821 114.554 -0.033 0.000 2.837 238 T HA 0.314 4.664 4.350 -0.000 0.000 0.248 238 T C 1.431 176.108 174.700 -0.038 0.000 1.033 238 T CA 0.675 62.755 62.100 -0.034 0.000 1.150 238 T CB -0.077 68.782 68.868 -0.014 0.000 0.865 238 T HN 0.335 nan 8.240 nan 0.000 0.425 239 G N 0.809 109.595 108.800 -0.025 0.000 2.407 239 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.210 239 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.210 239 G C 0.597 175.492 174.900 -0.009 0.000 1.015 239 G CA 0.502 45.589 45.100 -0.022 0.000 0.807 239 G HN 0.597 nan 8.290 nan 0.000 0.539 240 K N 0.834 121.233 120.400 -0.002 0.000 2.074 240 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 240 K C 1.652 178.256 176.600 0.007 0.000 1.048 240 K CA 1.916 58.205 56.287 0.004 0.000 0.926 240 K CB -0.450 32.057 32.500 0.011 0.000 0.713 240 K HN 0.582 nan 8.250 nan 0.000 0.444 241 T N -2.146 112.414 114.554 0.010 0.000 2.828 241 T HA 0.122 4.471 4.350 -0.000 0.000 0.290 241 T C 0.752 175.458 174.700 0.010 0.000 1.019 241 T CA -0.365 61.744 62.100 0.014 0.000 1.031 241 T CB 1.657 70.538 68.868 0.022 0.000 1.001 241 T HN 0.076 nan 8.240 nan 0.000 0.531 242 T N 0.088 114.650 114.554 0.013 0.000 2.985 242 T HA 0.185 4.534 4.350 -0.000 0.000 0.254 242 T C 0.588 175.298 174.700 0.016 0.000 1.021 242 T CA -0.068 62.038 62.100 0.011 0.000 0.957 242 T CB -0.199 68.674 68.868 0.010 0.000 1.047 242 T HN 0.873 nan 8.240 nan 0.000 0.511 243 D N 1.666 122.079 120.400 0.023 0.000 2.341 243 D HA 0.022 4.662 4.640 -0.000 0.000 0.235 243 D C -0.170 176.151 176.300 0.034 0.000 1.265 243 D CA -0.035 53.983 54.000 0.030 0.000 0.888 243 D CB 0.608 41.430 40.800 0.037 0.000 1.192 243 D HN -0.108 nan 8.370 nan 0.000 0.462 244 K N 1.435 121.861 120.400 0.043 0.000 2.405 244 K HA 0.064 4.383 4.320 -0.000 0.000 0.276 244 K C -0.019 176.618 176.600 0.062 0.000 1.099 244 K CA 0.059 56.378 56.287 0.054 0.000 1.120 244 K CB 0.046 32.586 32.500 0.066 0.000 0.877 244 K HN 0.280 nan 8.250 nan 0.000 0.472 245 S N 4.207 119.934 115.700 0.046 0.000 2.560 245 S HA 0.054 4.524 4.470 -0.000 0.000 0.276 245 S C -1.842 172.807 174.600 0.081 0.000 1.350 245 S CA -1.275 56.947 58.200 0.038 0.000 1.024 245 S CB 0.163 63.363 63.200 -0.001 0.000 0.864 245 S HN 0.434 nan 8.310 nan 0.000 0.536 246 P HA 0.094 nan 4.420 nan 0.000 0.269 246 P C -0.609 176.813 177.300 0.203 0.000 1.215 246 P CA -0.211 62.994 63.100 0.176 0.000 0.780 246 P CB 0.152 31.976 31.700 0.207 0.000 0.898 247 F N 2.596 122.620 119.950 0.125 0.000 2.467 247 F HA 0.151 4.678 4.527 -0.000 0.000 0.362 247 F C -0.021 175.885 175.800 0.177 0.000 1.090 247 F CA -0.104 57.968 58.000 0.120 0.000 1.202 247 F CB 0.564 39.618 39.000 0.090 0.000 1.113 247 F HN -0.009 nan 8.300 nan 0.000 0.541 248 V N 8.304 128.073 119.914 -0.242 0.000 2.385 248 V HA 0.209 4.328 4.120 -0.000 0.000 0.269 248 V C 0.258 176.407 176.094 0.092 0.000 1.043 248 V CA -0.465 61.876 62.300 0.068 0.000 0.906 248 V CB 0.784 32.646 31.823 0.065 0.000 0.995 248 V HN 0.520 nan 8.190 nan 0.000 0.467 249 I N 6.602 127.296 120.570 0.208 0.000 2.328 249 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 249 I C 0.250 176.338 176.117 -0.049 0.000 1.012 249 I CA -0.314 61.003 61.300 0.029 0.000 1.195 249 I CB 0.812 38.865 38.000 0.089 0.000 1.350 249 I HN 0.835 nan 8.210 nan 0.000 0.464 250 Y N 3.232 123.382 120.300 -0.250 0.000 2.499 250 Y HA 0.401 4.951 4.550 -0.000 0.000 0.253 250 Y C -0.153 175.484 175.900 -0.438 0.000 1.105 250 Y CA -0.748 57.223 58.100 -0.214 0.000 1.240 250 Y CB 0.293 38.712 38.460 -0.069 0.000 1.289 250 Y HN 0.500 nan 8.280 nan 0.000 0.534 251 D N -1.410 118.298 120.400 -1.154 0.000 2.768 251 D HA 0.124 4.764 4.640 -0.000 0.000 0.327 251 D C 0.664 176.444 176.300 -0.867 0.000 1.302 251 D CA -0.607 52.861 54.000 -0.886 0.000 0.897 251 D CB 0.331 40.902 40.800 -0.383 0.000 1.420 251 D HN -0.107 nan 8.370 nan 0.000 0.494 252 M N 0.254 119.658 119.600 -0.328 0.000 2.213 252 M HA -0.077 4.402 4.480 -0.000 0.000 0.263 252 M C 1.572 177.775 176.300 -0.162 0.000 1.062 252 M CA 1.207 56.433 55.300 -0.123 0.000 1.105 252 M CB -1.480 31.133 32.600 0.022 0.000 1.385 252 M HN 0.549 nan 8.290 nan 0.000 0.417 253 N N 0.678 119.257 118.700 -0.201 0.000 2.135 253 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 253 N C 1.677 177.083 175.510 -0.173 0.000 1.027 253 N CA 1.947 54.910 53.050 -0.145 0.000 0.849 253 N CB 0.057 38.479 38.487 -0.109 0.000 1.002 253 N HN 0.414 nan 8.380 nan 0.000 0.425 254 S N 0.744 116.227 115.700 -0.362 0.000 2.399 254 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 254 S C 2.125 176.688 174.600 -0.062 0.000 1.022 254 S CA 0.684 58.730 58.200 -0.257 0.000 0.983 254 S CB -0.554 62.199 63.200 -0.745 0.000 0.803 254 S HN 0.297 nan 8.310 nan 0.000 0.480 255 L N 2.231 123.336 121.223 -0.197 0.000 2.005 255 L HA 0.015 4.354 4.340 -0.000 0.000 0.207 255 L C 2.356 179.209 176.870 -0.029 0.000 1.072 255 L CA 2.354 57.150 54.840 -0.073 0.000 0.744 255 L CB -1.011 41.018 42.059 -0.049 0.000 0.895 255 L HN 0.445 nan 8.230 nan 0.000 0.433 256 M N -1.747 117.829 119.600 -0.040 0.000 2.202 256 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 256 M C 2.075 178.340 176.300 -0.058 0.000 1.063 256 M CA 2.095 57.376 55.300 -0.032 0.000 1.097 256 M CB -1.098 31.487 32.600 -0.025 0.000 1.382 256 M HN 0.198 nan 8.290 nan 0.000 0.413 257 M N 0.101 119.660 119.600 -0.067 0.000 2.435 257 M HA 0.202 4.682 4.480 -0.000 0.000 0.265 257 M C 1.947 178.060 176.300 -0.312 0.000 1.104 257 M CA 1.012 56.239 55.300 -0.121 0.000 1.140 257 M CB -0.219 32.358 32.600 -0.040 0.000 1.372 257 M HN 0.561 nan 8.290 nan 0.000 0.456 258 G N -0.374 108.219 108.800 -0.344 0.000 2.985 258 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.209 258 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.209 258 G C 0.945 175.694 174.900 -0.251 0.000 1.165 258 G CA -0.083 44.658 45.100 -0.597 0.000 0.776 258 G HN 0.423 nan 8.290 nan 0.000 0.541 259 E N 0.013 120.129 120.200 -0.140 0.000 2.533 259 E HA -0.056 4.294 4.350 -0.000 0.000 0.201 259 E C 1.023 177.575 176.600 -0.080 0.000 1.097 259 E CA 0.399 56.761 56.400 -0.063 0.000 0.887 259 E CB 0.191 29.870 29.700 -0.034 0.000 0.855 259 E HN 0.461 nan 8.360 nan 0.000 0.540 260 D N -0.371 119.943 120.400 -0.143 0.000 2.473 260 D HA 0.055 4.695 4.640 -0.000 0.000 0.230 260 D C 1.382 177.571 176.300 -0.186 0.000 1.097 260 D CA 0.294 54.204 54.000 -0.150 0.000 0.861 260 D CB 0.446 41.150 40.800 -0.160 0.000 1.114 260 D HN -0.134 nan 8.370 nan 0.000 0.500 261 K N 0.011 120.298 120.400 -0.188 0.000 2.379 261 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 261 K C 1.710 178.335 176.600 0.042 0.000 1.031 261 K CA 0.411 56.617 56.287 -0.135 0.000 1.037 261 K CB 0.572 32.980 32.500 -0.153 0.000 0.824 261 K HN 0.386 nan 8.250 nan 0.000 0.516 262 I N -2.947 117.665 120.570 0.070 0.000 3.616 262 I HA 0.136 4.306 4.170 -0.000 0.000 0.296 262 I C -0.089 176.175 176.117 0.244 0.000 1.226 262 I CA -0.160 61.253 61.300 0.189 0.000 1.394 262 I CB 0.295 38.379 38.000 0.140 0.000 1.171 262 I HN -0.273 nan 8.210 nan 0.000 0.442 263 K N 2.090 122.573 120.400 0.139 0.000 2.268 263 K HA 0.395 4.715 4.320 -0.000 0.000 0.276 263 K C -0.830 175.857 176.600 0.145 0.000 1.080 263 K CA -0.475 55.890 56.287 0.131 0.000 0.910 263 K CB 0.686 33.207 32.500 0.036 0.000 1.163 263 K HN -0.022 nan 8.250 nan 0.000 0.465 273 Q N -0.596 119.214 119.800 0.017 0.000 2.481 273 Q HA -0.179 4.161 4.340 -0.000 0.000 0.258 273 Q C 0.294 176.301 176.000 0.011 0.000 0.961 273 Q CA 1.306 57.117 55.803 0.012 0.000 1.121 273 Q CB -2.290 26.451 28.738 0.005 0.000 1.503 273 Q HN 0.255 nan 8.270 nan 0.000 0.544 274 S N -1.545 114.163 115.700 0.014 0.000 2.520 274 S HA 0.141 4.611 4.470 -0.000 0.000 0.219 274 S C 0.411 175.018 174.600 0.011 0.000 1.028 274 S CA -0.136 58.071 58.200 0.012 0.000 0.921 274 S CB 0.546 63.753 63.200 0.012 0.000 0.844 274 S HN 0.270 nan 8.310 nan 0.000 0.495 275 K N 2.777 123.185 120.400 0.013 0.000 2.144 275 K HA 0.226 4.546 4.320 -0.000 0.000 0.270 275 K C 0.169 176.767 176.600 -0.004 0.000 1.005 275 K CA -0.418 55.872 56.287 0.006 0.000 0.932 275 K CB 0.881 33.387 32.500 0.010 0.000 1.021 275 K HN 0.503 nan 8.250 nan 0.000 0.462 276 E N 0.969 121.160 120.200 -0.015 0.000 2.425 276 E HA -0.051 4.299 4.350 -0.000 0.000 0.258 276 E C 0.698 177.274 176.600 -0.041 0.000 1.151 276 E CA -0.614 55.774 56.400 -0.020 0.000 0.958 276 E CB 0.408 30.096 29.700 -0.020 0.000 0.968 276 E HN 0.177 nan 8.360 nan 0.000 0.451 277 V N 1.984 121.886 119.914 -0.020 0.000 2.252 277 V HA -0.360 3.759 4.120 -0.000 0.000 0.249 277 V C 2.417 178.451 176.094 -0.099 0.000 1.056 277 V CA 2.695 64.989 62.300 -0.010 0.000 1.022 277 V CB -1.192 30.666 31.823 0.059 0.000 0.641 277 V HN 0.889 nan 8.190 nan 0.000 0.445 278 A N -0.068 122.646 122.820 -0.177 0.000 1.940 278 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 278 A C 2.142 179.326 177.584 -0.668 0.000 1.176 278 A CA 1.985 53.792 52.037 -0.384 0.000 0.631 278 A CB -0.500 18.295 19.000 -0.342 0.000 0.814 278 A HN 0.444 nan 8.150 nan 0.000 0.446 279 I N -0.382 119.880 120.570 -0.515 0.000 2.252 279 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 279 I C 2.562 178.593 176.117 -0.143 0.000 1.102 279 I CA 1.279 62.338 61.300 -0.403 0.000 1.385 279 I CB -1.295 36.598 38.000 -0.179 0.000 1.064 279 I HN 0.381 nan 8.210 nan 0.000 0.414 280 R N 0.646 121.097 120.500 -0.083 0.000 2.081 280 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 280 R C 2.309 178.625 176.300 0.026 0.000 1.131 280 R CA 1.254 57.357 56.100 0.006 0.000 0.960 280 R CB -0.340 29.972 30.300 0.021 0.000 0.856 280 R HN 0.332 nan 8.270 nan 0.000 0.436 281 I N 0.123 120.687 120.570 -0.008 0.000 2.315 281 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 281 I C 2.263 178.409 176.117 0.049 0.000 1.117 281 I CA 1.058 62.376 61.300 0.029 0.000 1.404 281 I CB -0.258 37.741 38.000 -0.002 0.000 1.071 281 I HN 0.054 nan 8.210 nan 0.000 0.419 282 F N 1.973 121.820 119.950 -0.172 0.000 2.146 282 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 282 F C 2.651 178.411 175.800 -0.068 0.000 1.096 282 F CA 1.539 59.452 58.000 -0.145 0.000 1.275 282 F CB -0.276 38.529 39.000 -0.324 0.000 1.008 282 F HN 0.015 nan 8.300 nan 0.000 0.480 283 Q N 0.491 120.251 119.800 -0.067 0.000 2.135 283 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 283 Q C 2.556 178.533 176.000 -0.038 0.000 0.981 283 Q CA 1.457 57.183 55.803 -0.128 0.000 0.856 283 Q CB -1.477 27.300 28.738 0.065 0.000 0.902 283 Q HN 0.580 nan 8.270 nan 0.000 0.425 284 G N 0.464 109.319 108.800 0.092 0.000 2.421 284 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 284 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 284 G C 1.701 176.645 174.900 0.073 0.000 1.171 284 G CA 1.056 46.259 45.100 0.172 0.000 0.775 284 G HN 0.412 nan 8.290 nan 0.000 0.543 285 C N 0.237 119.523 119.300 -0.023 0.000 2.413 285 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 285 C C 2.962 177.884 174.990 -0.113 0.000 1.265 285 C CA 1.037 60.036 59.018 -0.033 0.000 1.752 285 C CB -0.962 26.807 27.740 0.048 0.000 1.998 285 C HN 0.529 nan 8.230 nan 0.000 0.489 286 Q N -0.453 119.165 119.800 -0.304 0.000 2.050 286 Q HA -0.173 4.166 4.340 -0.000 0.000 0.202 286 Q C 2.025 177.858 176.000 -0.278 0.000 0.980 286 Q CA 1.620 57.215 55.803 -0.346 0.000 0.840 286 Q CB -0.334 28.085 28.738 -0.532 0.000 0.898 286 Q HN 0.666 nan 8.270 nan 0.000 0.424 287 F N 0.611 120.491 119.950 -0.118 0.000 2.134 287 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 287 F C 2.545 178.271 175.800 -0.123 0.000 1.097 287 F CA 1.222 59.155 58.000 -0.113 0.000 1.264 287 F CB -0.291 38.682 39.000 -0.046 0.000 1.001 287 F HN -0.004 nan 8.300 nan 0.000 0.479 288 R N 0.490 121.039 120.500 0.083 0.000 2.075 288 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 288 R C 2.106 178.378 176.300 -0.047 0.000 1.126 288 R CA 1.948 58.053 56.100 0.008 0.000 0.963 288 R CB -1.084 29.215 30.300 -0.001 0.000 0.858 288 R HN 0.084 nan 8.270 nan 0.000 0.435 289 S N -0.372 115.287 115.700 -0.069 0.000 2.382 289 S HA -0.077 4.393 4.470 -0.000 0.000 0.228 289 S C 1.889 176.399 174.600 -0.149 0.000 1.027 289 S CA 1.236 59.374 58.200 -0.103 0.000 0.991 289 S CB -0.223 62.945 63.200 -0.053 0.000 0.823 289 S HN 0.158 nan 8.310 nan 0.000 0.469 290 V N 1.664 121.466 119.914 -0.186 0.000 2.295 290 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 290 V C 2.466 178.479 176.094 -0.135 0.000 1.049 290 V CA 1.924 64.079 62.300 -0.241 0.000 1.024 290 V CB -0.561 30.980 31.823 -0.469 0.000 0.648 290 V HN 0.533 nan 8.190 nan 0.000 0.447 291 E N 0.198 120.348 120.200 -0.083 0.000 2.118 291 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 291 E C 2.193 178.765 176.600 -0.046 0.000 0.992 291 E CA 1.405 57.775 56.400 -0.051 0.000 0.804 291 E CB -0.198 29.480 29.700 -0.036 0.000 0.741 291 E HN 0.575 nan 8.360 nan 0.000 0.458 292 A N 0.368 123.154 122.820 -0.057 0.000 1.930 292 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 292 A C 2.366 179.930 177.584 -0.033 0.000 1.175 292 A CA 1.151 53.168 52.037 -0.034 0.000 0.627 292 A CB -0.488 18.466 19.000 -0.077 0.000 0.815 292 A HN 0.219 nan 8.150 nan 0.000 0.443 293 V N 0.103 119.961 119.914 -0.093 0.000 2.392 293 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 293 V C 2.623 178.688 176.094 -0.049 0.000 1.059 293 V CA 2.318 64.560 62.300 -0.097 0.000 1.051 293 V CB -0.893 30.844 31.823 -0.143 0.000 0.658 293 V HN 0.654 nan 8.190 nan 0.000 0.455 294 Q N -0.428 119.344 119.800 -0.046 0.000 2.079 294 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 294 Q C 2.290 178.263 176.000 -0.046 0.000 0.974 294 Q CA 1.657 57.437 55.803 -0.038 0.000 0.840 294 Q CB -0.166 28.549 28.738 -0.037 0.000 0.898 294 Q HN 0.706 nan 8.270 nan 0.000 0.430 295 E N 0.650 120.830 120.200 -0.033 0.000 2.077 295 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 295 E C 1.934 178.483 176.600 -0.085 0.000 0.989 295 E CA 0.996 57.343 56.400 -0.088 0.000 0.800 295 E CB -0.098 29.627 29.700 0.042 0.000 0.746 295 E HN 0.347 nan 8.360 nan 0.000 0.452 296 I N 0.922 121.570 120.570 0.131 0.000 2.315 296 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 296 I C 2.331 178.483 176.117 0.059 0.000 1.117 296 I CA 1.033 62.461 61.300 0.214 0.000 1.404 296 I CB -0.266 37.824 38.000 0.150 0.000 1.071 296 I HN 0.089 nan 8.210 nan 0.000 0.419 297 T N 0.111 114.658 114.554 -0.011 0.000 2.746 297 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 297 T C 1.814 176.460 174.700 -0.090 0.000 1.039 297 T CA 1.134 63.204 62.100 -0.049 0.000 1.142 297 T CB -0.154 68.703 68.868 -0.018 0.000 0.866 297 T HN 0.274 nan 8.240 nan 0.000 0.444 298 E N 0.375 120.521 120.200 -0.091 0.000 2.106 298 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 298 E C 1.851 178.368 176.600 -0.138 0.000 0.984 298 E CA 0.892 57.223 56.400 -0.115 0.000 0.806 298 E CB -0.411 29.207 29.700 -0.137 0.000 0.750 298 E HN 0.617 nan 8.360 nan 0.000 0.458 299 Y N 1.421 121.548 120.300 -0.290 0.000 2.163 299 Y HA -0.144 4.405 4.550 -0.000 0.000 0.288 299 Y C 2.275 178.051 175.900 -0.205 0.000 1.136 299 Y CA 1.409 59.357 58.100 -0.254 0.000 1.147 299 Y CB -0.541 37.784 38.460 -0.225 0.000 0.987 299 Y HN 0.001 nan 8.280 nan 0.000 0.509 300 A N 0.517 123.124 122.820 -0.355 0.000 1.917 300 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 300 A C 2.163 179.239 177.584 -0.846 0.000 1.182 300 A CA 2.234 53.808 52.037 -0.771 0.000 0.633 300 A CB -0.666 17.743 19.000 -0.985 0.000 0.819 300 A HN 0.544 nan 8.150 nan 0.000 0.448 301 K N 0.390 120.518 120.400 -0.453 0.000 2.362 301 K HA -0.074 4.245 4.320 -0.000 0.000 0.200 301 K C 1.976 178.530 176.600 -0.076 0.000 1.046 301 K CA 1.247 57.465 56.287 -0.115 0.000 0.952 301 K CB -0.106 32.387 32.500 -0.011 0.000 0.753 301 K HN 0.678 nan 8.250 nan 0.000 0.466 302 S N 0.261 115.846 115.700 -0.191 0.000 2.528 302 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 302 S C 0.723 175.314 174.600 -0.014 0.000 0.985 302 S CA -0.309 57.834 58.200 -0.095 0.000 0.914 302 S CB -0.202 62.888 63.200 -0.184 0.000 0.776 302 S HN 0.081 nan 8.310 nan 0.000 0.526 303 I N 3.442 123.917 120.570 -0.159 0.000 2.517 303 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 303 I C -2.464 173.687 176.117 0.057 0.000 1.106 303 I CA -2.347 58.916 61.300 -0.061 0.000 1.402 303 I CB 0.457 38.374 38.000 -0.138 0.000 1.399 303 I HN -0.009 nan 8.210 nan 0.000 0.535 304 P HA 0.014 nan 4.420 nan 0.000 0.261 304 P C 0.854 178.184 177.300 0.049 0.000 1.183 304 P CA 0.757 63.861 63.100 0.007 0.000 0.761 304 P CB 0.571 32.234 31.700 -0.061 0.000 0.785 305 G N 2.742 111.574 108.800 0.053 0.000 2.258 305 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.233 305 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.233 305 G C 0.851 175.796 174.900 0.074 0.000 1.006 305 G CA 0.166 45.296 45.100 0.049 0.000 0.620 305 G HN 0.487 nan 8.290 nan 0.000 0.511 306 F N 2.332 122.270 119.950 -0.019 0.000 2.075 306 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 306 F C 2.781 178.572 175.800 -0.014 0.000 1.113 306 F CA 3.334 61.323 58.000 -0.017 0.000 1.218 306 F CB -0.282 38.702 39.000 -0.027 0.000 0.984 306 F HN 0.484 nan 8.300 nan 0.000 0.472 307 V N -1.310 118.697 119.914 0.155 0.000 2.913 307 V HA -0.163 3.957 4.120 -0.000 0.000 0.260 307 V C 1.545 177.610 176.094 -0.048 0.000 1.098 307 V CA 1.940 64.272 62.300 0.054 0.000 1.121 307 V CB -1.043 30.843 31.823 0.105 0.000 0.714 307 V HN 0.363 nan 8.190 nan 0.000 0.487 308 N N 0.573 119.244 118.700 -0.049 0.000 2.412 308 N HA 0.246 4.986 4.740 -0.000 0.000 0.184 308 N C 0.616 176.069 175.510 -0.095 0.000 1.101 308 N CA 0.246 53.262 53.050 -0.056 0.000 0.881 308 N CB -0.148 38.321 38.487 -0.030 0.000 0.969 308 N HN 0.498 nan 8.380 nan 0.000 0.459 309 L N 0.944 122.066 121.223 -0.168 0.000 2.467 309 L HA 0.047 4.386 4.340 -0.000 0.000 0.270 309 L C 1.053 177.822 176.870 -0.167 0.000 1.205 309 L CA -0.303 54.423 54.840 -0.190 0.000 0.828 309 L CB 0.343 42.215 42.059 -0.311 0.000 1.101 309 L HN 0.083 nan 8.230 nan 0.000 0.479 310 D N 1.354 121.680 120.400 -0.124 0.000 2.586 310 D HA -0.114 4.526 4.640 -0.000 0.000 0.234 310 D C 0.857 177.087 176.300 -0.117 0.000 1.132 310 D CA -0.138 53.805 54.000 -0.096 0.000 0.860 310 D CB 0.998 41.755 40.800 -0.072 0.000 1.159 310 D HN 0.383 nan 8.370 nan 0.000 0.490 311 L N 5.809 126.979 121.223 -0.089 0.000 2.127 311 L HA -0.204 4.136 4.340 -0.000 0.000 0.211 311 L C 1.857 178.689 176.870 -0.064 0.000 1.089 311 L CA 1.582 56.374 54.840 -0.081 0.000 0.757 311 L CB -0.581 41.452 42.059 -0.044 0.000 0.899 311 L HN 0.479 nan 8.230 nan 0.000 0.434 312 N N -0.297 118.375 118.700 -0.048 0.000 2.166 312 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 312 N C 1.293 176.785 175.510 -0.030 0.000 1.019 312 N CA 1.559 54.592 53.050 -0.028 0.000 0.856 312 N CB -0.250 38.224 38.487 -0.021 0.000 0.993 312 N HN 0.432 nan 8.380 nan 0.000 0.426 313 D N 1.206 121.569 120.400 -0.062 0.000 2.183 313 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 313 D C 2.004 178.250 176.300 -0.091 0.000 0.969 313 D CA 0.657 54.617 54.000 -0.068 0.000 0.842 313 D CB -0.117 40.627 40.800 -0.093 0.000 0.957 313 D HN 0.355 nan 8.370 nan 0.000 0.484 314 Q N 0.147 119.838 119.800 -0.181 0.000 2.050 314 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 314 Q C 2.319 178.354 176.000 0.059 0.000 0.980 314 Q CA 0.963 56.631 55.803 -0.226 0.000 0.840 314 Q CB -0.013 28.523 28.738 -0.337 0.000 0.898 314 Q HN 0.164 nan 8.270 nan 0.000 0.424 315 V N 0.576 120.512 119.914 0.037 0.000 2.343 315 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 315 V C 2.190 178.340 176.094 0.093 0.000 1.051 315 V CA 2.169 64.510 62.300 0.068 0.000 1.036 315 V CB -0.819 31.026 31.823 0.037 0.000 0.654 315 V HN 0.438 nan 8.190 nan 0.000 0.451 316 T N 0.374 114.984 114.554 0.093 0.000 2.746 316 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 316 T C 1.891 176.722 174.700 0.219 0.000 1.039 316 T CA 1.436 63.634 62.100 0.162 0.000 1.142 316 T CB -0.284 68.652 68.868 0.113 0.000 0.866 316 T HN 0.296 nan 8.240 nan 0.000 0.444 317 L N 0.348 121.669 121.223 0.163 0.000 2.083 317 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 317 L C 2.444 179.437 176.870 0.205 0.000 1.083 317 L CA 1.152 56.108 54.840 0.193 0.000 0.752 317 L CB -0.554 41.649 42.059 0.241 0.000 0.899 317 L HN 0.273 nan 8.230 nan 0.000 0.433 318 L N -0.375 120.964 121.223 0.194 0.000 2.072 318 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 318 L C 2.695 179.609 176.870 0.073 0.000 1.079 318 L CA 1.036 55.950 54.840 0.124 0.000 0.752 318 L CB -0.459 41.669 42.059 0.114 0.000 0.906 318 L HN 0.246 nan 8.230 nan 0.000 0.436 319 K N -0.007 120.436 120.400 0.073 0.000 2.074 319 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 319 K C 1.908 178.460 176.600 -0.081 0.000 1.048 319 K CA 1.894 58.163 56.287 -0.030 0.000 0.926 319 K CB -0.140 32.325 32.500 -0.059 0.000 0.713 319 K HN 0.222 nan 8.250 nan 0.000 0.444 320 Y N -1.106 119.226 120.300 0.052 0.000 2.500 320 Y HA 0.151 4.701 4.550 -0.000 0.000 0.270 320 Y C 2.107 178.031 175.900 0.040 0.000 1.134 320 Y CA 0.596 58.728 58.100 0.053 0.000 1.293 320 Y CB 0.691 39.173 38.460 0.036 0.000 1.063 320 Y HN 0.206 nan 8.280 nan 0.000 0.534 321 G N -0.685 108.208 108.800 0.156 0.000 2.576 321 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.210 321 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.210 321 G C 1.644 176.556 174.900 0.020 0.000 1.143 321 G CA 0.763 45.911 45.100 0.080 0.000 0.819 321 G HN 0.248 nan 8.290 nan 0.000 0.534 322 V N -0.815 119.091 119.914 -0.014 0.000 2.332 322 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 322 V C 2.289 178.278 176.094 -0.175 0.000 1.055 322 V CA 2.443 64.675 62.300 -0.113 0.000 1.038 322 V CB -1.276 30.426 31.823 -0.203 0.000 0.651 322 V HN 0.391 nan 8.190 nan 0.000 0.450 323 H N 0.607 119.644 119.070 -0.055 0.000 2.428 323 H HA 0.028 4.584 4.556 -0.000 0.000 0.296 323 H C 2.409 177.703 175.328 -0.057 0.000 1.062 323 H CA 1.673 57.684 56.048 -0.062 0.000 1.350 323 H CB -0.035 29.696 29.762 -0.052 0.000 1.403 323 H HN 0.555 nan 8.280 nan 0.000 0.533 324 E N 0.132 120.335 120.200 0.004 0.000 2.110 324 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 324 E C 1.509 178.051 176.600 -0.097 0.000 0.988 324 E CA 0.774 57.107 56.400 -0.110 0.000 0.804 324 E CB 0.150 29.782 29.700 -0.113 0.000 0.745 324 E HN 0.419 nan 8.360 nan 0.000 0.458 325 I N 0.887 121.413 120.570 -0.072 0.000 2.500 325 I HA -0.167 4.003 4.170 -0.000 0.000 0.252 325 I C 2.281 178.337 176.117 -0.102 0.000 1.142 325 I CA 0.970 62.224 61.300 -0.078 0.000 1.451 325 I CB -0.788 37.175 38.000 -0.062 0.000 1.093 325 I HN 0.145 nan 8.210 nan 0.000 0.430 326 I N -0.206 120.301 120.570 -0.105 0.000 2.179 326 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 326 I C 2.597 178.630 176.117 -0.140 0.000 1.088 326 I CA 1.644 62.861 61.300 -0.139 0.000 1.357 326 I CB -0.515 37.387 38.000 -0.163 0.000 1.051 326 I HN 0.092 nan 8.210 nan 0.000 0.409 327 Y N 1.212 121.360 120.300 -0.253 0.000 2.165 327 Y HA -0.277 4.272 4.550 -0.000 0.000 0.286 327 Y C 2.895 178.673 175.900 -0.203 0.000 1.155 327 Y CA 2.079 59.994 58.100 -0.308 0.000 1.164 327 Y CB -0.861 37.259 38.460 -0.568 0.000 0.978 327 Y HN 0.134 nan 8.280 nan 0.000 0.513 328 T N -0.130 114.394 114.554 -0.050 0.000 2.708 328 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 328 T C 1.893 176.598 174.700 0.008 0.000 1.037 328 T CA 1.810 63.882 62.100 -0.046 0.000 1.146 328 T CB -0.302 68.577 68.868 0.018 0.000 0.865 328 T HN 0.293 nan 8.240 nan 0.000 0.435 329 M N 0.229 119.793 119.600 -0.060 0.000 2.349 329 M HA 0.164 4.643 4.480 -0.000 0.000 0.266 329 M C 2.140 178.393 176.300 -0.078 0.000 1.076 329 M CA 0.786 56.027 55.300 -0.098 0.000 1.126 329 M CB -0.412 32.028 32.600 -0.267 0.000 1.392 329 M HN 0.164 nan 8.290 nan 0.000 0.440 330 L N 0.263 121.424 121.223 -0.104 0.000 2.079 330 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 330 L C 2.828 179.658 176.870 -0.068 0.000 1.081 330 L CA 1.267 56.028 54.840 -0.130 0.000 0.752 330 L CB -0.734 41.180 42.059 -0.242 0.000 0.896 330 L HN 0.318 nan 8.230 nan 0.000 0.433 331 A N -0.851 121.982 122.820 0.023 0.000 1.940 331 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 331 A C 2.438 180.079 177.584 0.095 0.000 1.176 331 A CA 2.104 54.199 52.037 0.096 0.000 0.631 331 A CB -0.577 18.571 19.000 0.247 0.000 0.814 331 A HN 0.415 nan 8.150 nan 0.000 0.446 332 S N -0.441 115.313 115.700 0.091 0.000 2.419 332 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 332 S C 1.358 175.999 174.600 0.068 0.000 1.016 332 S CA 1.266 59.516 58.200 0.084 0.000 0.974 332 S CB -0.281 62.964 63.200 0.075 0.000 0.786 332 S HN 0.547 nan 8.310 nan 0.000 0.492 333 L N -0.114 121.136 121.223 0.045 0.000 2.667 333 L HA 0.355 4.695 4.340 -0.000 0.000 0.232 333 L C 0.134 177.064 176.870 0.100 0.000 1.138 333 L CA 0.062 54.940 54.840 0.063 0.000 0.921 333 L CB -0.172 41.902 42.059 0.025 0.000 1.180 333 L HN 0.226 nan 8.230 nan 0.000 0.487 334 M N 0.654 120.308 119.600 0.089 0.000 2.508 334 M HA 0.315 4.795 4.480 -0.000 0.000 0.327 334 M C -0.551 175.871 176.300 0.202 0.000 1.160 334 M CA -0.527 54.859 55.300 0.143 0.000 0.980 334 M CB 2.095 34.706 32.600 0.019 0.000 1.693 334 M HN 0.052 nan 8.290 nan 0.000 0.452 335 N N 1.136 120.012 118.700 0.293 0.000 3.002 335 N HA 0.377 5.117 4.740 -0.000 0.000 0.331 335 N C -0.006 175.665 175.510 0.268 0.000 1.384 335 N CA -0.969 52.223 53.050 0.237 0.000 0.780 335 N CB 0.277 38.886 38.487 0.203 0.000 1.492 335 N HN 0.590 nan 8.380 nan 0.000 0.608 336 K N -1.570 118.939 120.400 0.182 0.000 2.281 336 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 336 K C -0.342 176.318 176.600 0.101 0.000 1.046 336 K CA 1.541 57.909 56.287 0.136 0.000 0.938 336 K CB -0.180 32.369 32.500 0.081 0.000 0.737 336 K HN 0.399 nan 8.250 nan 0.000 0.458 337 D N 0.333 120.839 120.400 0.176 0.000 2.392 337 D HA 0.163 4.803 4.640 -0.000 0.000 0.206 337 D C 0.819 177.207 176.300 0.147 0.000 1.046 337 D CA 0.842 54.941 54.000 0.166 0.000 0.865 337 D CB 1.197 42.144 40.800 0.245 0.000 0.969 337 D HN 0.443 nan 8.370 nan 0.000 0.509 338 G N -0.421 108.509 108.800 0.217 0.000 2.321 338 G HA2 0.347 4.306 3.960 -0.000 0.000 0.296 338 G HA3 0.347 4.306 3.960 -0.000 0.000 0.296 338 G C -2.087 172.843 174.900 0.050 0.000 1.287 338 G CA -0.322 44.706 45.100 -0.120 0.000 0.846 338 G HN 0.038 nan 8.290 nan 0.000 0.508 339 V N 0.318 120.069 119.914 -0.273 0.000 2.709 339 V HA 0.718 4.837 4.120 -0.000 0.000 0.308 339 V C -0.305 175.738 176.094 -0.085 0.000 1.062 339 V CA -0.928 61.335 62.300 -0.062 0.000 0.901 339 V CB 1.511 33.304 31.823 -0.049 0.000 1.003 339 V HN 0.775 nan 8.190 nan 0.000 0.425 340 L N 7.208 128.516 121.223 0.143 0.000 2.410 340 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 340 L C 0.100 177.030 176.870 0.101 0.000 1.152 340 L CA 0.100 55.062 54.840 0.204 0.000 0.855 340 L CB 0.882 43.068 42.059 0.212 0.000 1.129 340 L HN 0.680 nan 8.230 nan 0.000 0.463 341 I N -1.185 119.455 120.570 0.117 0.000 3.145 341 I HA 0.514 4.683 4.170 -0.000 0.000 0.313 341 I C 0.188 176.357 176.117 0.086 0.000 1.122 341 I CA -0.933 60.415 61.300 0.080 0.000 0.987 341 I CB 2.068 40.119 38.000 0.085 0.000 1.236 341 I HN 0.552 nan 8.210 nan 0.000 0.453 342 S N 1.689 117.413 115.700 0.040 0.000 3.711 342 S HA -0.166 4.304 4.470 -0.000 0.000 0.374 342 S C 0.352 174.931 174.600 -0.035 0.000 0.969 342 S CA 1.226 59.425 58.200 -0.002 0.000 1.198 342 S CB -1.687 61.596 63.200 0.139 0.000 0.903 342 S HN 0.972 nan 8.310 nan 0.000 0.493 343 E N -1.751 118.416 120.200 -0.055 0.000 2.722 343 E HA -0.303 4.047 4.350 -0.000 0.000 0.265 343 E C 0.985 177.604 176.600 0.032 0.000 1.081 343 E CA 0.875 57.251 56.400 -0.041 0.000 0.781 343 E CB -1.976 27.654 29.700 -0.115 0.000 1.372 343 E HN 1.746 nan 8.360 nan 0.000 0.423 344 G N -0.258 108.586 108.800 0.073 0.000 2.175 344 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.244 344 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.244 344 G C 0.637 175.624 174.900 0.147 0.000 0.982 344 G CA 0.473 45.641 45.100 0.112 0.000 0.641 344 G HN 0.383 nan 8.290 nan 0.000 0.527 345 Q N -0.036 119.862 119.800 0.163 0.000 2.424 345 Q HA 0.339 4.679 4.340 -0.000 0.000 0.204 345 Q C 1.365 177.508 176.000 0.239 0.000 0.933 345 Q CA 0.687 56.612 55.803 0.203 0.000 0.929 345 Q CB 0.661 29.554 28.738 0.259 0.000 1.037 345 Q HN 0.619 nan 8.270 nan 0.000 0.511 346 G N 0.199 109.143 108.800 0.240 0.000 2.533 346 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 346 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 346 G C -1.944 173.155 174.900 0.331 0.000 1.263 346 G CA -0.488 44.783 45.100 0.286 0.000 0.964 346 G HN 0.104 nan 8.290 nan 0.000 0.479 347 F N 1.758 121.812 119.950 0.175 0.000 2.659 347 F HA 0.616 5.142 4.527 -0.000 0.000 0.342 347 F C -0.330 175.579 175.800 0.183 0.000 1.168 347 F CA -1.011 57.082 58.000 0.156 0.000 1.003 347 F CB 1.944 41.014 39.000 0.117 0.000 1.267 347 F HN 0.387 nan 8.300 nan 0.000 0.463 348 M N 6.366 125.838 119.600 -0.214 0.000 2.180 348 M HA 0.331 4.811 4.480 -0.000 0.000 0.350 348 M C -0.078 176.091 176.300 -0.217 0.000 1.125 348 M CA -0.485 54.789 55.300 -0.043 0.000 1.031 348 M CB 1.209 33.886 32.600 0.127 0.000 1.623 348 M HN 0.747 nan 8.290 nan 0.000 0.451 349 T N 1.190 115.739 114.554 -0.009 0.000 2.926 349 T HA 0.173 4.523 4.350 -0.000 0.000 0.307 349 T C 0.974 175.637 174.700 -0.062 0.000 1.059 349 T CA -0.461 61.627 62.100 -0.020 0.000 1.122 349 T CB 1.034 69.998 68.868 0.161 0.000 0.972 349 T HN 0.923 nan 8.240 nan 0.000 0.545 350 R N 1.194 121.521 120.500 -0.288 0.000 2.096 350 R HA -0.127 4.212 4.340 -0.000 0.000 0.235 350 R C 2.105 178.227 176.300 -0.298 0.000 1.127 350 R CA 1.800 57.486 56.100 -0.690 0.000 0.968 350 R CB -0.199 29.483 30.300 -1.030 0.000 0.861 350 R HN 0.890 nan 8.270 nan 0.000 0.440 351 E N -0.441 119.696 120.200 -0.105 0.000 2.106 351 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 351 E C 1.671 178.330 176.600 0.098 0.000 0.984 351 E CA 1.077 57.476 56.400 -0.002 0.000 0.806 351 E CB -0.194 29.532 29.700 0.044 0.000 0.750 351 E HN 0.286 nan 8.360 nan 0.000 0.458 352 F N 1.543 121.491 119.950 -0.003 0.000 2.113 352 F HA -0.128 4.398 4.527 -0.000 0.000 0.297 352 F C 1.817 177.638 175.800 0.034 0.000 1.103 352 F CA 1.237 59.254 58.000 0.028 0.000 1.248 352 F CB -0.298 38.727 39.000 0.042 0.000 0.999 352 F HN -0.095 nan 8.300 nan 0.000 0.475 353 L N 0.290 121.428 121.223 -0.142 0.000 2.056 353 L HA -0.209 4.130 4.340 -0.000 0.000 0.207 353 L C 2.575 179.397 176.870 -0.081 0.000 1.078 353 L CA 1.758 56.490 54.840 -0.179 0.000 0.749 353 L CB -0.743 41.346 42.059 0.049 0.000 0.901 353 L HN 0.107 nan 8.230 nan 0.000 0.433 354 K N 0.156 120.527 120.400 -0.047 0.000 2.283 354 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 354 K C 2.122 178.721 176.600 -0.002 0.000 1.048 354 K CA 1.419 57.702 56.287 -0.006 0.000 0.948 354 K CB 0.067 32.550 32.500 -0.028 0.000 0.742 354 K HN 0.345 nan 8.250 nan 0.000 0.458 355 S N 0.252 115.938 115.700 -0.023 0.000 2.527 355 S HA 0.087 4.556 4.470 -0.000 0.000 0.222 355 S C 0.789 175.377 174.600 -0.020 0.000 0.985 355 S CA -0.382 57.822 58.200 0.005 0.000 0.921 355 S CB -0.338 62.898 63.200 0.061 0.000 0.772 355 S HN 0.163 nan 8.310 nan 0.000 0.529 356 L N 3.281 124.455 121.223 -0.082 0.000 2.525 356 L HA 0.131 4.470 4.340 -0.000 0.000 0.278 356 L C 1.028 177.926 176.870 0.047 0.000 1.218 356 L CA -0.397 54.408 54.840 -0.059 0.000 0.878 356 L CB 0.248 42.260 42.059 -0.078 0.000 1.127 356 L HN 0.456 nan 8.230 nan 0.000 0.492 357 R N 3.402 123.943 120.500 0.069 0.000 2.698 357 R HA 0.089 4.429 4.340 -0.000 0.000 0.266 357 R C -0.320 176.044 176.300 0.107 0.000 1.026 357 R CA -0.526 55.624 56.100 0.083 0.000 1.102 357 R CB 0.175 30.526 30.300 0.084 0.000 0.978 357 R HN 0.508 nan 8.270 nan 0.000 0.436 358 K N 2.601 123.021 120.400 0.032 0.000 2.469 358 K HA 0.060 4.380 4.320 -0.000 0.000 0.274 358 K C -1.841 174.681 176.600 -0.130 0.000 0.983 358 K CA -1.119 55.145 56.287 -0.039 0.000 0.974 358 K CB 0.351 32.824 32.500 -0.046 0.000 0.913 358 K HN 0.505 nan 8.250 nan 0.000 0.493 359 P HA -0.001 nan 4.420 nan 0.000 0.255 359 P C 0.294 177.435 177.300 -0.264 0.000 1.248 359 P CA 0.296 63.206 63.100 -0.318 0.000 0.807 359 P CB 0.024 31.480 31.700 -0.407 0.000 1.150 360 F N 1.139 121.045 119.950 -0.075 0.000 2.234 360 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 360 F C 2.649 178.505 175.800 0.092 0.000 1.087 360 F CA 1.682 59.660 58.000 -0.035 0.000 1.340 360 F CB -1.502 37.440 39.000 -0.097 0.000 1.031 360 F HN 0.002 nan 8.300 nan 0.000 0.500 361 G N -0.460 108.461 108.800 0.202 0.000 2.422 361 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 361 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 361 G C 1.271 176.259 174.900 0.146 0.000 1.146 361 G CA 1.026 46.211 45.100 0.141 0.000 0.769 361 G HN 0.234 nan 8.290 nan 0.000 0.547 362 D N -0.552 119.920 120.400 0.120 0.000 2.363 362 D HA 0.005 4.644 4.640 -0.000 0.000 0.220 362 D C 1.605 177.998 176.300 0.155 0.000 0.994 362 D CA 0.018 54.081 54.000 0.104 0.000 0.890 362 D CB 0.036 40.867 40.800 0.051 0.000 0.906 362 D HN 0.388 nan 8.370 nan 0.000 0.530 363 F N 0.802 120.790 119.950 0.064 0.000 2.335 363 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 363 F C 1.967 177.869 175.800 0.169 0.000 1.091 363 F CA 0.681 58.744 58.000 0.104 0.000 1.399 363 F CB 0.153 39.225 39.000 0.120 0.000 1.067 363 F HN -0.217 nan 8.300 nan 0.000 0.520 364 M N -0.087 119.651 119.600 0.230 0.000 2.248 364 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 364 M C 2.118 178.528 176.300 0.183 0.000 1.079 364 M CA 1.188 56.590 55.300 0.171 0.000 1.150 364 M CB -1.313 31.457 32.600 0.284 0.000 1.366 364 M HN 0.147 nan 8.290 nan 0.000 0.433 365 E N 1.175 121.496 120.200 0.202 0.000 2.085 365 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 365 E C -0.970 175.766 176.600 0.227 0.000 0.994 365 E CA 1.675 58.218 56.400 0.239 0.000 0.801 365 E CB -1.283 28.500 29.700 0.138 0.000 0.743 365 E HN 0.203 nan 8.360 nan 0.000 0.453 366 P HA -0.126 nan 4.420 nan 0.000 0.219 366 P C 0.647 178.082 177.300 0.226 0.000 1.146 366 P CA 1.555 64.763 63.100 0.179 0.000 0.808 366 P CB 0.072 31.868 31.700 0.160 0.000 0.779 367 K N -1.493 118.933 120.400 0.043 0.000 2.097 367 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 367 K C 1.683 178.249 176.600 -0.057 0.000 1.050 367 K CA 1.319 57.505 56.287 -0.169 0.000 0.938 367 K CB -1.069 31.111 32.500 -0.532 0.000 0.718 367 K HN 0.140 nan 8.250 nan 0.000 0.442 368 F N 1.337 121.320 119.950 0.056 0.000 2.206 368 F HA -0.057 4.469 4.527 -0.000 0.000 0.298 368 F C 1.951 177.812 175.800 0.102 0.000 1.090 368 F CA 1.100 59.142 58.000 0.071 0.000 1.323 368 F CB -0.190 38.837 39.000 0.045 0.000 1.028 368 F HN 0.087 nan 8.300 nan 0.000 0.492 369 E N -0.453 119.928 120.200 0.301 0.000 2.077 369 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 369 E C 2.019 178.750 176.600 0.218 0.000 0.989 369 E CA 1.481 58.013 56.400 0.221 0.000 0.800 369 E CB -0.415 29.401 29.700 0.193 0.000 0.746 369 E HN 0.420 nan 8.360 nan 0.000 0.452 370 F N 1.371 121.404 119.950 0.138 0.000 2.146 370 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 370 F C 2.208 178.094 175.800 0.145 0.000 1.096 370 F CA 1.306 59.386 58.000 0.132 0.000 1.275 370 F CB -0.295 38.805 39.000 0.167 0.000 1.008 370 F HN -0.069 nan 8.300 nan 0.000 0.480 371 A N -0.033 122.858 122.820 0.119 0.000 1.933 371 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 371 A C 2.301 179.891 177.584 0.010 0.000 1.175 371 A CA 1.940 54.004 52.037 0.045 0.000 0.628 371 A CB -1.404 17.643 19.000 0.078 0.000 0.814 371 A HN 0.288 nan 8.150 nan 0.000 0.444 372 V N 0.231 120.176 119.914 0.053 0.000 2.255 372 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 372 V C 2.486 178.559 176.094 -0.035 0.000 1.051 372 V CA 2.466 64.788 62.300 0.037 0.000 1.018 372 V CB -0.697 31.168 31.823 0.071 0.000 0.641 372 V HN 0.566 nan 8.190 nan 0.000 0.445 373 K N -0.908 119.448 120.400 -0.073 0.000 2.026 373 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 373 K C 2.131 178.625 176.600 -0.176 0.000 1.048 373 K CA 1.824 58.044 56.287 -0.111 0.000 0.929 373 K CB -0.356 32.084 32.500 -0.099 0.000 0.713 373 K HN 0.404 nan 8.250 nan 0.000 0.439 374 F N 2.696 122.343 119.950 -0.505 0.000 2.146 374 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 374 F C 1.703 177.324 175.800 -0.299 0.000 1.096 374 F CA 1.258 58.940 58.000 -0.530 0.000 1.275 374 F CB -0.160 38.319 39.000 -0.867 0.000 1.008 374 F HN 0.007 nan 8.300 nan 0.000 0.480 375 N N 0.641 119.235 118.700 -0.177 0.000 2.381 375 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 375 N C 1.900 177.292 175.510 -0.197 0.000 1.025 375 N CA 1.023 53.968 53.050 -0.176 0.000 0.888 375 N CB -0.610 37.854 38.487 -0.039 0.000 0.965 375 N HN 0.371 nan 8.380 nan 0.000 0.438 376 A N 0.654 123.367 122.820 -0.180 0.000 2.070 376 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 376 A C 2.128 179.591 177.584 -0.202 0.000 1.159 376 A CA 0.729 52.677 52.037 -0.150 0.000 0.656 376 A CB -0.507 18.424 19.000 -0.115 0.000 0.800 376 A HN 0.243 nan 8.150 nan 0.000 0.453 377 L N -1.372 119.656 121.223 -0.325 0.000 2.395 377 L HA -0.034 4.306 4.340 -0.000 0.000 0.218 377 L C 0.289 176.948 176.870 -0.352 0.000 1.130 377 L CA 0.368 54.979 54.840 -0.382 0.000 0.826 377 L CB -0.372 41.340 42.059 -0.577 0.000 0.941 377 L HN 0.330 nan 8.230 nan 0.000 0.451 378 E N -0.240 119.784 120.200 -0.293 0.000 2.513 378 E HA -0.196 4.154 4.350 -0.000 0.000 0.257 378 E C -0.349 176.171 176.600 -0.133 0.000 1.098 378 E CA 0.344 56.645 56.400 -0.164 0.000 0.752 378 E CB -2.055 27.602 29.700 -0.073 0.000 1.324 378 E HN 0.170 nan 8.360 nan 0.000 0.403 379 L N 1.542 122.602 121.223 -0.272 0.000 2.467 379 L HA 0.141 4.480 4.340 -0.000 0.000 0.270 379 L C 1.280 178.111 176.870 -0.064 0.000 1.205 379 L CA 0.595 55.326 54.840 -0.183 0.000 0.828 379 L CB 0.298 42.166 42.059 -0.317 0.000 1.101 379 L HN 0.130 nan 8.230 nan 0.000 0.479 380 D N -0.877 119.509 120.400 -0.023 0.000 2.569 380 D HA 0.179 4.818 4.640 -0.000 0.000 0.266 380 D C 0.319 176.540 176.300 -0.131 0.000 1.164 380 D CA -0.526 53.435 54.000 -0.064 0.000 1.071 380 D CB 0.421 41.169 40.800 -0.087 0.000 1.183 380 D HN 0.393 nan 8.370 nan 0.000 0.613 381 D N -0.506 119.800 120.400 -0.156 0.000 2.178 381 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 381 D C 1.783 177.699 176.300 -0.639 0.000 0.980 381 D CA 1.091 54.911 54.000 -0.300 0.000 0.842 381 D CB -0.044 40.761 40.800 0.008 0.000 0.948 381 D HN 0.297 nan 8.370 nan 0.000 0.472 382 S N 0.754 115.999 115.700 -0.759 0.000 2.368 382 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 382 S C 1.449 175.844 174.600 -0.342 0.000 1.029 382 S CA 0.880 58.587 58.200 -0.822 0.000 0.988 382 S CB -0.056 62.673 63.200 -0.785 0.000 0.838 382 S HN 0.244 nan 8.310 nan 0.000 0.462 383 D N 1.613 121.891 120.400 -0.203 0.000 2.097 383 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 383 D C 1.945 178.250 176.300 0.009 0.000 0.989 383 D CA 0.847 54.819 54.000 -0.045 0.000 0.827 383 D CB -0.428 40.368 40.800 -0.007 0.000 0.966 383 D HN 0.309 nan 8.370 nan 0.000 0.456 384 L N 0.889 122.079 121.223 -0.055 0.000 2.083 384 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 384 L C 2.621 179.553 176.870 0.105 0.000 1.083 384 L CA 0.978 55.868 54.840 0.085 0.000 0.752 384 L CB -0.430 41.666 42.059 0.062 0.000 0.899 384 L HN -0.030 nan 8.230 nan 0.000 0.433 385 A N 0.510 123.235 122.820 -0.159 0.000 1.917 385 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 385 A C 2.180 179.942 177.584 0.295 0.000 1.182 385 A CA 1.888 53.960 52.037 0.058 0.000 0.633 385 A CB -0.674 18.335 19.000 0.015 0.000 0.819 385 A HN 0.412 nan 8.150 nan 0.000 0.448 386 I N -2.403 118.298 120.570 0.218 0.000 2.333 386 I HA -0.119 4.051 4.170 -0.000 0.000 0.246 386 I C 2.330 178.612 176.117 0.275 0.000 1.106 386 I CA 1.098 62.544 61.300 0.244 0.000 1.411 386 I CB -0.422 37.692 38.000 0.190 0.000 1.082 386 I HN 0.389 nan 8.210 nan 0.000 0.420 387 F N 2.270 122.310 119.950 0.149 0.000 2.091 387 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 387 F C 2.274 178.169 175.800 0.159 0.000 1.103 387 F CA 1.720 59.814 58.000 0.156 0.000 1.228 387 F CB -0.286 38.817 39.000 0.172 0.000 0.984 387 F HN -0.102 nan 8.300 nan 0.000 0.477 388 I N 0.049 120.726 120.570 0.179 0.000 2.226 388 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 388 I C 2.681 178.877 176.117 0.132 0.000 1.100 388 I CA 1.135 62.490 61.300 0.091 0.000 1.374 388 I CB -0.950 37.170 38.000 0.200 0.000 1.057 388 I HN 0.249 nan 8.210 nan 0.000 0.413 389 A N 0.465 123.441 122.820 0.260 0.000 1.902 389 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 389 A C 2.437 180.070 177.584 0.082 0.000 1.181 389 A CA 1.713 53.867 52.037 0.196 0.000 0.623 389 A CB -0.955 18.171 19.000 0.209 0.000 0.818 389 A HN 0.236 nan 8.150 nan 0.000 0.443 390 V N 0.270 120.211 119.914 0.046 0.000 2.343 390 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 390 V C 2.428 178.488 176.094 -0.056 0.000 1.051 390 V CA 2.094 64.398 62.300 0.007 0.000 1.036 390 V CB -0.675 31.152 31.823 0.008 0.000 0.654 390 V HN 0.580 nan 8.190 nan 0.000 0.451 391 I N -0.443 120.029 120.570 -0.163 0.000 2.226 391 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 391 I C 2.284 178.374 176.117 -0.046 0.000 1.100 391 I CA 1.824 63.025 61.300 -0.165 0.000 1.374 391 I CB -0.313 37.518 38.000 -0.282 0.000 1.057 391 I HN 0.247 nan 8.210 nan 0.000 0.413 392 I N 0.271 120.841 120.570 -0.000 0.000 2.226 392 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 392 I C 1.227 177.406 176.117 0.104 0.000 1.100 392 I CA 0.915 62.250 61.300 0.057 0.000 1.374 392 I CB -0.133 37.893 38.000 0.044 0.000 1.057 392 I HN 0.163 nan 8.210 nan 0.000 0.413 393 L N 1.757 123.034 121.223 0.091 0.000 2.873 393 L HA 0.153 4.493 4.340 -0.000 0.000 0.236 393 L C 0.176 177.080 176.870 0.056 0.000 1.375 393 L CA 0.516 55.420 54.840 0.106 0.000 1.239 393 L CB -1.067 41.057 42.059 0.107 0.000 1.603 393 L HN 0.062 nan 8.230 nan 0.000 0.430 394 S N 0.184 115.907 115.700 0.039 0.000 2.416 394 S HA 0.290 4.760 4.470 -0.000 0.000 0.287 394 S C 1.401 175.999 174.600 -0.004 0.000 1.139 394 S CA -0.352 57.852 58.200 0.007 0.000 1.058 394 S CB 1.465 64.659 63.200 -0.010 0.000 0.967 394 S HN 0.615 nan 8.310 nan 0.000 0.495 395 G N 1.819 110.615 108.800 -0.007 0.000 2.848 395 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 395 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 395 G C 0.631 175.508 174.900 -0.039 0.000 1.152 395 G CA 0.059 45.149 45.100 -0.017 0.000 0.789 395 G HN 0.767 nan 8.290 nan 0.000 0.531 396 D N -0.369 120.000 120.400 -0.052 0.000 2.462 396 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 396 D C 0.436 176.656 176.300 -0.134 0.000 1.173 396 D CA -0.557 53.399 54.000 -0.074 0.000 0.831 396 D CB 0.177 40.944 40.800 -0.056 0.000 1.001 396 D HN -0.109 nan 8.370 nan 0.000 0.499 397 R N 1.655 122.055 120.500 -0.166 0.000 2.590 397 R HA 0.269 4.609 4.340 -0.000 0.000 0.274 397 R C -2.329 173.746 176.300 -0.374 0.000 1.061 397 R CA -1.718 54.175 56.100 -0.346 0.000 1.081 397 R CB -0.629 29.506 30.300 -0.275 0.000 0.984 397 R HN 0.109 nan 8.270 nan 0.000 0.448 398 P HA 0.064 nan 4.420 nan 0.000 0.267 398 P C 0.593 177.785 177.300 -0.179 0.000 1.205 398 P CA 0.593 63.502 63.100 -0.319 0.000 0.765 398 P CB 0.544 32.069 31.700 -0.293 0.000 0.828 399 G N 1.933 110.682 108.800 -0.085 0.000 2.157 399 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 399 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 399 G C -0.020 174.863 174.900 -0.028 0.000 0.979 399 G CA -0.484 44.597 45.100 -0.031 0.000 0.650 399 G HN 0.452 nan 8.290 nan 0.000 0.529 400 L N 0.390 121.584 121.223 -0.049 0.000 2.456 400 L HA 0.311 4.651 4.340 -0.000 0.000 0.272 400 L C 2.044 178.894 176.870 -0.033 0.000 1.189 400 L CA -0.418 54.399 54.840 -0.039 0.000 0.846 400 L CB 0.681 42.711 42.059 -0.049 0.000 1.111 400 L HN 0.104 nan 8.230 nan 0.000 0.475 401 L N 2.194 123.398 121.223 -0.031 0.000 2.145 401 L HA 0.047 4.387 4.340 -0.000 0.000 0.201 401 L C 0.287 177.140 176.870 -0.029 0.000 1.075 401 L CA 0.858 55.681 54.840 -0.028 0.000 0.773 401 L CB -0.026 42.016 42.059 -0.028 0.000 0.936 401 L HN 0.666 nan 8.230 nan 0.000 0.451 402 N N -0.839 117.840 118.700 -0.035 0.000 2.696 402 N HA 0.198 4.938 4.740 -0.000 0.000 0.246 402 N C 0.531 176.022 175.510 -0.032 0.000 1.057 402 N CA -0.263 52.768 53.050 -0.032 0.000 0.867 402 N CB 2.106 40.570 38.487 -0.037 0.000 1.141 402 N HN -0.178 nan 8.380 nan 0.000 0.517 403 V N 1.613 121.511 119.914 -0.026 0.000 2.379 403 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 403 V C 2.385 178.469 176.094 -0.017 0.000 1.044 403 V CA 1.493 63.779 62.300 -0.023 0.000 1.036 403 V CB -0.239 31.571 31.823 -0.022 0.000 0.664 403 V HN 0.533 nan 8.190 nan 0.000 0.453 404 K N 1.373 121.765 120.400 -0.014 0.000 2.020 404 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 404 K C -0.125 176.470 176.600 -0.007 0.000 1.050 404 K CA 2.249 58.531 56.287 -0.009 0.000 0.929 404 K CB -1.605 30.889 32.500 -0.009 0.000 0.714 404 K HN 0.412 nan 8.250 nan 0.000 0.443 405 P HA -0.133 nan 4.420 nan 0.000 0.218 405 P C 1.334 178.630 177.300 -0.006 0.000 1.149 405 P CA 1.412 64.504 63.100 -0.013 0.000 0.817 405 P CB -0.030 31.655 31.700 -0.025 0.000 0.785 406 I N 0.203 120.768 120.570 -0.008 0.000 2.233 406 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 406 I C 2.521 178.649 176.117 0.018 0.000 1.093 406 I CA 1.346 62.650 61.300 0.007 0.000 1.380 406 I CB -0.710 37.289 38.000 -0.001 0.000 1.067 406 I HN -0.059 nan 8.210 nan 0.000 0.413 407 E N 0.823 121.030 120.200 0.010 0.000 2.110 407 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 407 E C 1.620 178.234 176.600 0.022 0.000 0.988 407 E CA 1.278 57.687 56.400 0.016 0.000 0.804 407 E CB -0.087 29.618 29.700 0.009 0.000 0.745 407 E HN 0.451 nan 8.360 nan 0.000 0.458 408 D N 0.652 121.062 120.400 0.017 0.000 2.117 408 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 408 D C 1.981 178.297 176.300 0.027 0.000 0.982 408 D CA 0.774 54.785 54.000 0.019 0.000 0.828 408 D CB -0.130 40.676 40.800 0.011 0.000 0.967 408 D HN 0.180 nan 8.370 nan 0.000 0.464 409 I N 0.584 121.172 120.570 0.030 0.000 2.226 409 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 409 I C 2.558 178.707 176.117 0.053 0.000 1.100 409 I CA 0.985 62.310 61.300 0.043 0.000 1.374 409 I CB -0.236 37.797 38.000 0.055 0.000 1.057 409 I HN 0.017 nan 8.210 nan 0.000 0.413 410 Q N 0.768 120.600 119.800 0.053 0.000 2.119 410 Q HA -0.233 4.106 4.340 -0.000 0.000 0.201 410 Q C 1.681 177.722 176.000 0.068 0.000 0.972 410 Q CA 1.615 57.455 55.803 0.061 0.000 0.847 410 Q CB 0.084 28.853 28.738 0.051 0.000 0.903 410 Q HN 0.426 nan 8.270 nan 0.000 0.433 411 D N 0.185 120.619 120.400 0.057 0.000 2.149 411 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 411 D C 1.476 177.812 176.300 0.059 0.000 0.990 411 D CA 0.948 54.984 54.000 0.060 0.000 0.839 411 D CB -0.377 40.449 40.800 0.043 0.000 0.948 411 D HN 0.370 nan 8.370 nan 0.000 0.460 412 N N 0.131 118.861 118.700 0.050 0.000 2.216 412 N HA -0.065 4.675 4.740 -0.000 0.000 0.183 412 N C 1.973 177.518 175.510 0.059 0.000 1.017 412 N CA 0.296 53.372 53.050 0.044 0.000 0.861 412 N CB 0.084 38.592 38.487 0.035 0.000 0.986 412 N HN 0.140 nan 8.380 nan 0.000 0.428 413 L N 0.864 122.132 121.223 0.075 0.000 2.141 413 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 413 L C 2.324 179.269 176.870 0.126 0.000 1.094 413 L CA 0.612 55.511 54.840 0.098 0.000 0.763 413 L CB -0.262 41.858 42.059 0.102 0.000 0.908 413 L HN 0.203 nan 8.230 nan 0.000 0.437 414 L N -0.892 120.414 121.223 0.138 0.000 2.093 414 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 414 L C 2.703 179.645 176.870 0.120 0.000 1.085 414 L CA 1.190 56.161 54.840 0.218 0.000 0.755 414 L CB -0.399 41.807 42.059 0.246 0.000 0.904 414 L HN 0.312 nan 8.230 nan 0.000 0.435 415 Q N -0.421 119.407 119.800 0.046 0.000 2.084 415 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 415 Q C 2.445 178.426 176.000 -0.033 0.000 0.978 415 Q CA 1.528 57.311 55.803 -0.032 0.000 0.844 415 Q CB -0.248 28.483 28.738 -0.011 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.426 416 A N 0.950 123.784 122.820 0.025 0.000 1.902 416 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 416 A C 2.047 179.659 177.584 0.048 0.000 1.181 416 A CA 1.172 53.232 52.037 0.038 0.000 0.623 416 A CB -0.577 18.465 19.000 0.070 0.000 0.818 416 A HN 0.341 nan 8.150 nan 0.000 0.443 417 L N 0.057 121.338 121.223 0.096 0.000 2.056 417 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 417 L C 2.263 179.170 176.870 0.061 0.000 1.078 417 L CA 2.690 57.625 54.840 0.159 0.000 0.749 417 L CB -0.667 41.589 42.059 0.328 0.000 0.901 417 L HN 0.603 nan 8.230 nan 0.000 0.433 418 E N -0.832 119.257 120.200 -0.184 0.000 2.051 418 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 418 E C 2.181 178.654 176.600 -0.210 0.000 0.991 418 E CA 1.606 57.700 56.400 -0.510 0.000 0.799 418 E CB -0.267 28.897 29.700 -0.892 0.000 0.748 418 E HN 0.433 nan 8.360 nan 0.000 0.449 419 L N 1.148 122.293 121.223 -0.129 0.000 2.093 419 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 419 L C 2.420 179.274 176.870 -0.027 0.000 1.085 419 L CA 1.991 56.790 54.840 -0.068 0.000 0.755 419 L CB -0.677 41.355 42.059 -0.045 0.000 0.904 419 L HN 0.178 nan 8.230 nan 0.000 0.435 420 Q N -0.299 119.500 119.800 -0.002 0.000 2.061 420 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 420 Q C 2.041 178.069 176.000 0.046 0.000 0.984 420 Q CA 2.277 58.092 55.803 0.020 0.000 0.846 420 Q CB -0.513 28.249 28.738 0.040 0.000 0.902 420 Q HN 0.618 nan 8.270 nan 0.000 0.421 421 L N 0.053 121.322 121.223 0.076 0.000 2.156 421 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 421 L C 2.560 179.490 176.870 0.100 0.000 1.095 421 L CA 1.357 56.282 54.840 0.141 0.000 0.770 421 L CB -0.507 41.630 42.059 0.130 0.000 0.914 421 L HN 0.262 nan 8.230 nan 0.000 0.439 422 K N 0.928 121.345 120.400 0.028 0.000 2.057 422 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 422 K C 2.074 178.677 176.600 0.005 0.000 1.049 422 K CA 1.322 57.615 56.287 0.009 0.000 0.931 422 K CB 0.010 32.494 32.500 -0.027 0.000 0.714 422 K HN 0.232 nan 8.250 nan 0.000 0.440 423 L N 0.376 121.595 121.223 -0.008 0.000 2.162 423 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 423 L C 2.181 179.016 176.870 -0.059 0.000 1.086 423 L CA 0.758 55.582 54.840 -0.028 0.000 0.778 423 L CB -0.300 41.742 42.059 -0.028 0.000 0.928 423 L HN 0.234 nan 8.230 nan 0.000 0.446 424 N N -1.195 117.460 118.700 -0.075 0.000 2.415 424 N HA -0.072 4.667 4.740 -0.000 0.000 0.176 424 N C 0.445 175.686 175.510 -0.449 0.000 1.042 424 N CA 0.769 53.680 53.050 -0.231 0.000 0.902 424 N CB 0.364 38.717 38.487 -0.223 0.000 0.986 424 N HN 0.252 nan 8.380 nan 0.000 0.447 425 H N -0.978 118.068 119.070 -0.040 0.000 2.439 425 H HA 0.265 4.821 4.556 -0.000 0.000 0.230 425 H C -1.873 173.438 175.328 -0.028 0.000 1.420 425 H CA -1.284 54.741 56.048 -0.039 0.000 1.305 425 H CB 1.454 31.189 29.762 -0.045 0.000 1.667 425 H HN 0.184 nan 8.280 nan 0.000 0.515 426 P HA -0.156 nan 4.420 nan 0.000 0.217 426 P C 1.248 178.563 177.300 0.025 0.000 1.148 426 P CA 1.252 64.362 63.100 0.016 0.000 0.828 426 P CB 0.531 32.226 31.700 -0.009 0.000 0.783 427 E N -1.266 118.953 120.200 0.031 0.000 2.474 427 E HA 0.144 4.493 4.350 -0.000 0.000 0.195 427 E C -0.000 176.615 176.600 0.026 0.000 1.039 427 E CA 0.340 56.753 56.400 0.022 0.000 0.881 427 E CB 0.070 29.778 29.700 0.014 0.000 0.970 427 E HN 0.126 nan 8.360 nan 0.000 0.486 428 S N 0.580 116.306 115.700 0.042 0.000 2.130 428 S HA 0.104 4.574 4.470 -0.000 0.000 0.165 428 S C 0.806 175.420 174.600 0.022 0.000 1.677 428 S CA -0.335 57.877 58.200 0.020 0.000 1.227 428 S CB 1.134 64.333 63.200 -0.002 0.000 1.115 428 S HN 0.037 nan 8.310 nan 0.000 0.452 429 S N 2.327 118.041 115.700 0.023 0.000 2.474 429 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 429 S C 2.080 176.707 174.600 0.045 0.000 0.997 429 S CA 1.170 59.390 58.200 0.033 0.000 0.949 429 S CB -0.018 63.198 63.200 0.027 0.000 0.766 429 S HN 0.733 nan 8.310 nan 0.000 0.517 430 Q N 0.267 120.081 119.800 0.024 0.000 2.451 430 Q HA 0.052 4.391 4.340 -0.000 0.000 0.206 430 Q C 1.842 177.853 176.000 0.018 0.000 0.947 430 Q CA 0.299 56.115 55.803 0.022 0.000 0.937 430 Q CB -0.624 28.113 28.738 -0.002 0.000 1.025 430 Q HN 0.510 nan 8.270 nan 0.000 0.511 431 L N 0.597 121.824 121.223 0.007 0.000 2.046 431 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 431 L C 2.160 179.049 176.870 0.033 0.000 1.077 431 L CA 1.564 56.378 54.840 -0.044 0.000 0.747 431 L CB -0.999 40.985 42.059 -0.125 0.000 0.896 431 L HN 0.222 nan 8.230 nan 0.000 0.432 432 F N 0.176 120.110 119.950 -0.028 0.000 2.102 432 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 432 F C 2.290 178.111 175.800 0.036 0.000 1.105 432 F CA 1.531 59.541 58.000 0.017 0.000 1.239 432 F CB -0.669 38.348 39.000 0.028 0.000 0.991 432 F HN 0.114 nan 8.300 nan 0.000 0.474 433 A N 0.188 122.999 122.820 -0.014 0.000 1.930 433 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 433 A C 2.261 179.783 177.584 -0.104 0.000 1.175 433 A CA 1.616 53.588 52.037 -0.108 0.000 0.627 433 A CB -0.614 18.395 19.000 0.014 0.000 0.815 433 A HN 0.455 nan 8.150 nan 0.000 0.443 434 K N -0.379 119.985 120.400 -0.061 0.000 2.097 434 K HA 0.043 4.363 4.320 -0.000 0.000 0.205 434 K C 1.770 178.355 176.600 -0.025 0.000 1.050 434 K CA 1.047 57.307 56.287 -0.045 0.000 0.938 434 K CB -0.306 32.158 32.500 -0.060 0.000 0.718 434 K HN 0.455 nan 8.250 nan 0.000 0.442 435 L N 0.956 122.152 121.223 -0.046 0.000 2.141 435 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 435 L C 2.252 179.211 176.870 0.147 0.000 1.094 435 L CA 0.811 55.694 54.840 0.071 0.000 0.763 435 L CB -0.379 41.720 42.059 0.066 0.000 0.908 435 L HN 0.178 nan 8.230 nan 0.000 0.437 436 L N -0.574 120.593 121.223 -0.094 0.000 2.083 436 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 436 L C 2.628 179.493 176.870 -0.009 0.000 1.083 436 L CA 1.022 55.794 54.840 -0.113 0.000 0.752 436 L CB -0.433 41.457 42.059 -0.283 0.000 0.899 436 L HN 0.296 nan 8.230 nan 0.000 0.433 437 Q N 0.342 120.144 119.800 0.003 0.000 2.172 437 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 437 Q C 2.113 178.170 176.000 0.094 0.000 0.964 437 Q CA 1.386 57.209 55.803 0.034 0.000 0.855 437 Q CB 0.073 28.825 28.738 0.023 0.000 0.918 437 Q HN 0.144 nan 8.270 nan 0.000 0.444 438 K N -0.092 120.407 120.400 0.165 0.000 2.097 438 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 438 K C 2.006 178.761 176.600 0.258 0.000 1.049 438 K CA 1.443 57.898 56.287 0.281 0.000 0.933 438 K CB -0.302 32.450 32.500 0.420 0.000 0.717 438 K HN 0.413 nan 8.250 nan 0.000 0.442 439 M N 0.188 119.920 119.600 0.219 0.000 2.159 439 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 439 M C 2.045 178.355 176.300 0.017 0.000 1.063 439 M CA 1.584 56.928 55.300 0.073 0.000 1.110 439 M CB -0.602 31.997 32.600 -0.003 0.000 1.374 439 M HN 0.030 nan 8.290 nan 0.000 0.411 440 T N 0.197 114.768 114.554 0.029 0.000 2.777 440 T HA -0.117 4.232 4.350 -0.000 0.000 0.266 440 T C 1.296 175.999 174.700 0.004 0.000 1.040 440 T CA 1.337 63.442 62.100 0.008 0.000 1.141 440 T CB -0.328 68.546 68.868 0.010 0.000 0.868 440 T HN 0.325 nan 8.240 nan 0.000 0.444 441 D N 1.286 121.707 120.400 0.034 0.000 2.144 441 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 441 D C 2.075 178.340 176.300 -0.059 0.000 0.984 441 D CA 0.691 54.707 54.000 0.027 0.000 0.834 441 D CB -0.400 40.467 40.800 0.111 0.000 0.955 441 D HN 0.308 nan 8.370 nan 0.000 0.465 442 L N 0.505 121.669 121.223 -0.098 0.000 2.191 442 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 442 L C 2.558 179.286 176.870 -0.238 0.000 1.103 442 L CA 0.906 55.577 54.840 -0.282 0.000 0.769 442 L CB -0.114 41.783 42.059 -0.270 0.000 0.908 442 L HN -0.020 nan 8.230 nan 0.000 0.438 443 R N -0.563 119.865 120.500 -0.120 0.000 2.066 443 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 443 R C 2.240 178.497 176.300 -0.072 0.000 1.131 443 R CA 1.370 57.428 56.100 -0.070 0.000 0.955 443 R CB -0.334 29.951 30.300 -0.027 0.000 0.851 443 R HN 0.243 nan 8.270 nan 0.000 0.432 444 Q N 1.197 120.955 119.800 -0.071 0.000 2.119 444 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 444 Q C 1.906 177.846 176.000 -0.101 0.000 0.972 444 Q CA 1.366 57.135 55.803 -0.058 0.000 0.847 444 Q CB -0.108 28.609 28.738 -0.035 0.000 0.903 444 Q HN 0.332 nan 8.270 nan 0.000 0.433 445 I N -0.819 119.637 120.570 -0.189 0.000 2.226 445 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 445 I C 1.883 177.788 176.117 -0.354 0.000 1.100 445 I CA 0.846 61.959 61.300 -0.311 0.000 1.374 445 I CB -0.178 37.485 38.000 -0.562 0.000 1.057 445 I HN 0.072 nan 8.210 nan 0.000 0.413 446 V N 0.246 119.956 119.914 -0.340 0.000 2.591 446 V HA -0.203 3.917 4.120 -0.000 0.000 0.249 446 V C 2.448 178.532 176.094 -0.016 0.000 1.053 446 V CA 2.024 64.205 62.300 -0.198 0.000 1.068 446 V CB -0.708 31.027 31.823 -0.147 0.000 0.689 446 V HN 0.444 nan 8.190 nan 0.000 0.462 447 T N 0.059 114.600 114.554 -0.022 0.000 2.720 447 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 447 T C 1.771 176.476 174.700 0.009 0.000 1.037 447 T CA 1.892 64.001 62.100 0.016 0.000 1.144 447 T CB -0.223 68.652 68.868 0.012 0.000 0.864 447 T HN 0.618 nan 8.240 nan 0.000 0.444 448 E N -0.154 120.044 120.200 -0.003 0.000 2.106 448 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 448 E C 2.064 178.687 176.600 0.038 0.000 0.984 448 E CA 1.055 57.458 56.400 0.005 0.000 0.806 448 E CB -0.204 29.497 29.700 0.001 0.000 0.750 448 E HN 0.654 nan 8.360 nan 0.000 0.458 449 H N 0.725 119.779 119.070 -0.027 0.000 2.319 449 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 449 H C 1.967 177.290 175.328 -0.010 0.000 1.092 449 H CA 1.911 57.976 56.048 0.028 0.000 1.302 449 H CB -0.095 29.721 29.762 0.090 0.000 1.373 449 H HN -0.062 nan 8.280 nan 0.000 0.497 450 V N 0.902 120.823 119.914 0.012 0.000 2.295 450 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 450 V C 2.406 178.380 176.094 -0.200 0.000 1.049 450 V CA 2.209 64.413 62.300 -0.160 0.000 1.024 450 V CB -0.638 31.179 31.823 -0.010 0.000 0.648 450 V HN 0.547 nan 8.190 nan 0.000 0.447 451 Q N -0.668 119.070 119.800 -0.104 0.000 2.020 451 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 451 Q C 2.315 178.238 176.000 -0.127 0.000 0.982 451 Q CA 1.781 57.523 55.803 -0.103 0.000 0.838 451 Q CB -0.404 28.294 28.738 -0.067 0.000 0.899 451 Q HN 0.491 nan 8.270 nan 0.000 0.423 452 L N 0.710 121.869 121.223 -0.107 0.000 2.127 452 L HA -0.152 4.188 4.340 -0.000 0.000 0.211 452 L C 1.951 178.723 176.870 -0.164 0.000 1.089 452 L CA 1.404 56.185 54.840 -0.099 0.000 0.757 452 L CB -0.335 41.718 42.059 -0.009 0.000 0.899 452 L HN 0.222 nan 8.230 nan 0.000 0.434 453 L N -1.617 119.471 121.223 -0.226 0.000 2.240 453 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 453 L C 2.375 179.078 176.870 -0.279 0.000 1.106 453 L CA 0.631 55.292 54.840 -0.298 0.000 0.793 453 L CB -0.256 41.524 42.059 -0.465 0.000 0.927 453 L HN 0.303 nan 8.230 nan 0.000 0.446 454 Q N -0.585 119.069 119.800 -0.243 0.000 2.119 454 Q HA -0.142 4.197 4.340 -0.000 0.000 0.201 454 Q C 2.285 178.191 176.000 -0.157 0.000 0.972 454 Q CA 1.608 57.307 55.803 -0.174 0.000 0.847 454 Q CB -0.487 28.170 28.738 -0.134 0.000 0.903 454 Q HN 0.440 nan 8.270 nan 0.000 0.433 455 V N 1.093 120.904 119.914 -0.171 0.000 2.515 455 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 455 V C 2.291 178.253 176.094 -0.220 0.000 1.058 455 V CA 1.164 63.361 62.300 -0.172 0.000 1.064 455 V CB -0.475 31.248 31.823 -0.166 0.000 0.675 455 V HN 0.248 nan 8.190 nan 0.000 0.461 456 I N 0.000 120.397 120.570 -0.289 0.000 2.202 456 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 456 I C 2.505 178.467 176.117 -0.259 0.000 1.091 456 I CA 1.657 62.724 61.300 -0.390 0.000 1.368 456 I CB -0.352 37.293 38.000 -0.592 0.000 1.058 456 I HN 0.233 nan 8.210 nan 0.000 0.410 457 K N 1.310 121.600 120.400 -0.183 0.000 2.362 457 K HA -0.187 4.133 4.320 -0.000 0.000 0.200 457 K C 2.072 178.621 176.600 -0.084 0.000 1.046 457 K CA 1.108 57.335 56.287 -0.100 0.000 0.952 457 K CB 0.115 32.579 32.500 -0.060 0.000 0.753 457 K HN 0.142 nan 8.250 nan 0.000 0.466 458 K N -0.990 119.347 120.400 -0.105 0.000 2.284 458 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 458 K C 0.742 177.290 176.600 -0.087 0.000 1.048 458 K CA 1.040 57.277 56.287 -0.083 0.000 0.987 458 K CB 0.549 32.999 32.500 -0.083 0.000 0.800 458 K HN -0.013 nan 8.250 nan 0.000 0.486 459 T N 0.618 115.101 114.554 -0.119 0.000 2.985 459 T HA 0.165 4.515 4.350 -0.000 0.000 0.254 459 T C -0.534 174.102 174.700 -0.108 0.000 1.021 459 T CA -0.029 62.002 62.100 -0.116 0.000 0.957 459 T CB 0.504 69.283 68.868 -0.148 0.000 1.047 459 T HN 0.053 nan 8.240 nan 0.000 0.511 460 E N 2.207 122.341 120.200 -0.110 0.000 2.145 460 E HA 0.232 4.582 4.350 -0.000 0.000 0.262 460 E C 0.842 177.424 176.600 -0.030 0.000 0.883 460 E CA -0.101 56.260 56.400 -0.064 0.000 0.748 460 E CB 1.606 31.269 29.700 -0.062 0.000 1.140 460 E HN 0.295 nan 8.360 nan 0.000 0.417 461 T N -1.215 113.330 114.554 -0.016 0.000 2.962 461 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 461 T C 0.829 175.532 174.700 0.006 0.000 1.088 461 T CA 0.781 62.876 62.100 -0.007 0.000 1.127 461 T CB 0.049 68.914 68.868 -0.005 0.000 0.883 461 T HN 0.146 nan 8.240 nan 0.000 0.493 462 D N 0.856 121.265 120.400 0.016 0.000 3.139 462 D HA 0.218 4.858 4.640 -0.000 0.000 0.268 462 D C -0.612 175.714 176.300 0.043 0.000 1.322 462 D CA -0.422 53.594 54.000 0.027 0.000 0.940 462 D CB -0.337 40.479 40.800 0.026 0.000 1.050 462 D HN 0.101 nan 8.370 nan 0.000 0.503 463 M N 1.454 121.077 119.600 0.039 0.000 2.016 463 M HA 0.175 4.655 4.480 -0.000 0.000 0.315 463 M C -0.243 176.097 176.300 0.066 0.000 0.930 463 M CA -0.886 54.453 55.300 0.066 0.000 0.899 463 M CB 0.632 33.251 32.600 0.031 0.000 1.401 463 M HN 0.127 nan 8.290 nan 0.000 0.386 464 S N 2.281 118.022 115.700 0.070 0.000 2.701 464 S HA 0.406 4.876 4.470 -0.000 0.000 0.317 464 S C -0.062 174.569 174.600 0.051 0.000 1.149 464 S CA -0.718 57.509 58.200 0.045 0.000 1.052 464 S CB 0.018 63.235 63.200 0.030 0.000 1.257 464 S HN 0.568 nan 8.310 nan 0.000 0.532 465 L N 5.220 126.485 121.223 0.070 0.000 2.410 465 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 465 L C 0.646 177.557 176.870 0.068 0.000 1.144 465 L CA 0.191 55.093 54.840 0.102 0.000 0.863 465 L CB -0.014 42.125 42.059 0.133 0.000 1.140 465 L HN 0.764 nan 8.230 nan 0.000 0.463 466 H N 7.101 126.140 119.070 -0.052 0.000 2.928 466 H HA 0.050 4.606 4.556 -0.000 0.000 0.338 466 H C -1.873 173.445 175.328 -0.017 0.000 1.047 466 H CA -1.052 54.947 56.048 -0.083 0.000 1.435 466 H CB 1.204 30.859 29.762 -0.179 0.000 1.428 466 H HN 0.527 nan 8.280 nan 0.000 0.590 467 P HA -0.206 nan 4.420 nan 0.000 0.216 467 P C 1.774 179.148 177.300 0.123 0.000 1.153 467 P CA 0.797 63.885 63.100 -0.020 0.000 0.858 467 P CB 0.185 31.811 31.700 -0.123 0.000 0.789 468 L N -1.044 120.370 121.223 0.318 0.000 2.083 468 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 468 L C 2.124 179.020 176.870 0.044 0.000 1.083 468 L CA 1.766 56.702 54.840 0.160 0.000 0.752 468 L CB -1.393 40.740 42.059 0.123 0.000 0.899 468 L HN -0.101 nan 8.230 nan 0.000 0.433 469 L N -1.208 120.059 121.223 0.074 0.000 2.072 469 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 469 L C 2.618 179.482 176.870 -0.009 0.000 1.079 469 L CA 1.150 55.952 54.840 -0.063 0.000 0.752 469 L CB -0.571 41.558 42.059 0.116 0.000 0.906 469 L HN 0.366 nan 8.230 nan 0.000 0.436 470 Q N -0.090 119.797 119.800 0.145 0.000 2.096 470 Q HA -0.287 4.053 4.340 -0.000 0.000 0.204 470 Q C 2.100 178.155 176.000 0.092 0.000 0.982 470 Q CA 1.878 57.782 55.803 0.169 0.000 0.850 470 Q CB -0.176 28.630 28.738 0.114 0.000 0.901 470 Q HN 0.494 nan 8.270 nan 0.000 0.422 471 E N 0.792 121.014 120.200 0.037 0.000 2.110 471 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 471 E C 1.875 178.458 176.600 -0.028 0.000 0.988 471 E CA 0.857 57.263 56.400 0.009 0.000 0.804 471 E CB 0.006 29.711 29.700 0.007 0.000 0.745 471 E HN 0.366 nan 8.360 nan 0.000 0.458 472 I N -0.065 120.448 120.570 -0.095 0.000 2.286 472 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 472 I C 1.762 177.801 176.117 -0.131 0.000 1.104 472 I CA 0.739 61.944 61.300 -0.159 0.000 1.397 472 I CB -0.213 37.639 38.000 -0.246 0.000 1.072 472 I HN 0.164 nan 8.210 nan 0.000 0.417 473 Y N 1.030 121.349 120.300 0.031 0.000 2.373 473 Y HA -0.032 4.518 4.550 -0.000 0.000 0.293 473 Y C 1.350 177.245 175.900 -0.008 0.000 1.129 473 Y CA 0.037 58.139 58.100 0.004 0.000 1.226 473 Y CB -0.653 37.825 38.460 0.030 0.000 1.000 473 Y HN -0.047 nan 8.280 nan 0.000 0.549 474 K N 1.854 122.331 120.400 0.128 0.000 2.472 474 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 474 K C -0.059 176.537 176.600 -0.008 0.000 1.028 474 K CA 0.504 56.832 56.287 0.069 0.000 1.045 474 K CB -0.355 32.169 32.500 0.041 0.000 0.902 474 K HN 0.191 nan 8.250 nan 0.000 0.478 475 D N 2.526 122.902 120.400 -0.040 0.000 2.772 475 D HA -0.218 4.422 4.640 -0.000 0.000 0.233 475 D C -0.468 175.667 176.300 -0.274 0.000 1.143 475 D CA 0.506 54.344 54.000 -0.271 0.000 0.700 475 D CB -0.797 39.875 40.800 -0.213 0.000 1.076 475 D HN 0.338 nan 8.370 nan 0.000 0.430 476 L N 1.240 122.421 121.223 -0.070 0.000 2.727 476 L HA 0.182 4.522 4.340 -0.000 0.000 0.237 476 L C -0.282 176.706 176.870 0.196 0.000 1.370 476 L CA 0.055 54.872 54.840 -0.038 0.000 1.248 476 L CB -0.955 41.104 42.059 -0.001 0.000 1.556 476 L HN 0.193 nan 8.230 nan 0.000 0.420 477 Y N 0.000 120.374 120.300 0.124 0.000 2.660 477 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 477 Y CA 0.000 58.180 58.100 0.133 0.000 1.940 477 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758