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 3cds_1_B 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 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 0.000 0.000 1.382 207 E CA 0.000 56.401 56.400 0.001 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 0.400 116.098 115.700 -0.003 0.000 2.547 208 S HA -0.042 4.428 4.470 0.000 0.000 0.235 208 S C 1.523 176.122 174.600 -0.001 0.000 0.980 208 S CA 0.915 59.111 58.200 -0.006 0.000 0.941 208 S CB 0.043 63.236 63.200 -0.011 0.000 0.763 208 S HN 0.496 nan 8.310 nan 0.000 0.532 209 A N 1.580 124.401 122.820 0.002 0.000 2.016 209 A HA 0.079 4.400 4.320 0.000 0.000 0.217 209 A C 1.686 179.275 177.584 0.010 0.000 1.162 209 A CA 1.148 53.188 52.037 0.005 0.000 0.662 209 A CB -0.433 18.569 19.000 0.003 0.000 0.812 209 A HN 0.506 nan 8.150 nan 0.000 0.450 210 D N 0.113 120.518 120.400 0.010 0.000 2.137 210 D HA -0.024 4.616 4.640 0.000 0.000 0.202 210 D C 1.927 178.243 176.300 0.026 0.000 0.970 210 D CA 0.806 54.815 54.000 0.015 0.000 0.837 210 D CB -0.198 40.610 40.800 0.013 0.000 0.981 210 D HN 0.407 nan 8.370 nan 0.000 0.475 211 L N 0.373 121.609 121.223 0.021 0.000 2.005 211 L HA -0.078 4.263 4.340 0.000 0.000 0.207 211 L C 2.434 179.324 176.870 0.033 0.000 1.072 211 L CA 0.883 55.739 54.840 0.026 0.000 0.744 211 L CB -0.401 41.662 42.059 0.007 0.000 0.895 211 L HN -0.046 nan 8.230 nan 0.000 0.433 212 R N 0.458 120.971 120.500 0.021 0.000 2.127 212 R HA -0.139 4.201 4.340 0.000 0.000 0.238 212 R C 2.256 178.583 176.300 0.045 0.000 1.134 212 R CA 1.504 57.618 56.100 0.023 0.000 0.975 212 R CB -0.928 29.378 30.300 0.010 0.000 0.865 212 R HN 0.418 nan 8.270 nan 0.000 0.447 213 A N 1.197 124.044 122.820 0.045 0.000 1.855 213 A HA -0.135 4.186 4.320 0.000 0.000 0.215 213 A C 2.198 179.843 177.584 0.101 0.000 1.191 213 A CA 1.084 53.155 52.037 0.057 0.000 0.613 213 A CB -0.624 18.393 19.000 0.029 0.000 0.829 213 A HN 0.223 nan 8.150 nan 0.000 0.442 214 L N 0.038 121.321 121.223 0.100 0.000 2.042 214 L HA -0.126 4.214 4.340 0.000 0.000 0.210 214 L C 2.624 179.600 176.870 0.176 0.000 1.076 214 L CA 2.308 57.242 54.840 0.157 0.000 0.749 214 L CB -0.945 41.185 42.059 0.118 0.000 0.893 214 L HN 0.372 nan 8.230 nan 0.000 0.432 215 A N -0.662 122.234 122.820 0.126 0.000 1.883 215 A HA -0.247 4.074 4.320 0.000 0.000 0.217 215 A C 2.445 180.131 177.584 0.171 0.000 1.186 215 A CA 2.010 54.119 52.037 0.120 0.000 0.624 215 A CB -0.673 18.365 19.000 0.064 0.000 0.822 215 A HN 0.423 nan 8.150 nan 0.000 0.444 216 K N -0.648 119.853 120.400 0.169 0.000 2.025 216 K HA -0.193 4.128 4.320 0.000 0.000 0.207 216 K C 1.981 178.753 176.600 0.286 0.000 1.049 216 K CA 1.832 58.253 56.287 0.222 0.000 0.933 216 K CB -0.693 31.904 32.500 0.161 0.000 0.714 216 K HN 0.823 nan 8.250 nan 0.000 0.438 217 H N 0.667 119.817 119.070 0.133 0.000 2.252 217 H HA -0.165 4.391 4.556 0.001 0.000 0.292 217 H C 2.267 177.685 175.328 0.149 0.000 1.082 217 H CA 2.223 58.338 56.048 0.112 0.000 1.229 217 H CB -0.151 29.655 29.762 0.073 0.000 1.353 217 H HN 0.090 nan 8.280 nan 0.000 0.488 218 L N -0.271 120.966 121.223 0.023 0.000 2.043 218 L HA -0.259 4.081 4.340 0.000 0.000 0.212 218 L C 2.761 179.787 176.870 0.260 0.000 1.075 218 L CA 1.646 56.508 54.840 0.038 0.000 0.752 218 L CB -0.796 41.347 42.059 0.141 0.000 0.891 218 L HN 0.375 nan 8.230 nan 0.000 0.432 219 Y N 1.294 121.682 120.300 0.145 0.000 2.165 219 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 219 Y C 2.334 178.364 175.900 0.216 0.000 1.155 219 Y CA 1.729 59.926 58.100 0.163 0.000 1.164 219 Y CB -0.397 38.123 38.460 0.101 0.000 0.978 219 Y HN 0.235 nan 8.280 nan 0.000 0.513 220 D N -0.583 119.839 120.400 0.038 0.000 2.123 220 D HA -0.169 4.471 4.640 0.000 0.000 0.196 220 D C 2.300 178.580 176.300 -0.034 0.000 0.992 220 D CA 1.847 55.817 54.000 -0.050 0.000 0.833 220 D CB -0.316 40.536 40.800 0.086 0.000 0.954 220 D HN 0.390 nan 8.370 nan 0.000 0.455 221 S N -0.207 115.515 115.700 0.037 0.000 2.387 221 S HA -0.148 4.322 4.470 0.000 0.000 0.226 221 S C 1.854 176.574 174.600 0.201 0.000 1.026 221 S CA 0.358 58.602 58.200 0.074 0.000 0.972 221 S CB -0.434 62.762 63.200 -0.006 0.000 0.814 221 S HN 0.378 nan 8.310 nan 0.000 0.477 222 Y N 2.266 122.664 120.300 0.163 0.000 2.181 222 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 222 Y C 1.957 177.889 175.900 0.054 0.000 1.146 222 Y CA 1.327 59.494 58.100 0.112 0.000 1.164 222 Y CB -0.224 38.258 38.460 0.036 0.000 0.982 222 Y HN 0.100 nan 8.280 nan 0.000 0.515 223 I N 0.731 121.261 120.570 -0.067 0.000 2.163 223 I HA -0.259 3.911 4.170 0.000 0.000 0.240 223 I C 1.962 177.991 176.117 -0.147 0.000 1.081 223 I CA 1.476 62.672 61.300 -0.173 0.000 1.353 223 I CB -1.153 36.698 38.000 -0.248 0.000 1.054 223 I HN 0.234 nan 8.210 nan 0.000 0.407 224 K N 0.613 120.944 120.400 -0.115 0.000 2.442 224 K HA -0.008 4.313 4.320 0.000 0.000 0.198 224 K C 1.901 178.404 176.600 -0.162 0.000 1.044 224 K CA 0.647 56.871 56.287 -0.105 0.000 0.948 224 K CB -0.279 32.182 32.500 -0.066 0.000 0.762 224 K HN 0.284 nan 8.250 nan 0.000 0.472 225 S N -0.433 115.113 115.700 -0.256 0.000 2.514 225 S HA 0.203 4.674 4.470 0.000 0.000 0.223 225 S C 0.008 174.165 174.600 -0.739 0.000 1.046 225 S CA -0.287 57.617 58.200 -0.492 0.000 0.914 225 S CB 0.226 63.064 63.200 -0.603 0.000 0.807 225 S HN 0.100 nan 8.310 nan 0.000 0.497 226 F N 2.144 121.906 119.950 -0.312 0.000 2.359 226 F HA 0.436 4.963 4.527 0.000 0.000 0.369 226 F C -1.896 173.753 175.800 -0.252 0.000 1.084 226 F CA -2.546 55.246 58.000 -0.345 0.000 1.096 226 F CB 0.825 39.447 39.000 -0.631 0.000 1.335 226 F HN -0.077 nan 8.300 nan 0.000 0.457 227 P HA -0.245 nan 4.420 nan 0.000 0.207 227 P C 0.467 177.773 177.300 0.009 0.000 1.115 227 P CA 1.243 64.338 63.100 -0.008 0.000 0.956 227 P CB 0.230 31.935 31.700 0.009 0.000 0.774 228 L N 0.316 121.558 121.223 0.032 0.000 2.515 228 L HA 0.065 4.405 4.340 0.000 0.000 0.281 228 L C 0.802 177.686 176.870 0.023 0.000 1.131 228 L CA -0.368 54.494 54.840 0.038 0.000 0.905 228 L CB -0.437 41.654 42.059 0.053 0.000 1.246 228 L HN 0.185 nan 8.230 nan 0.000 0.463 229 T N -0.544 114.034 114.554 0.039 0.000 2.902 229 T HA 0.167 4.517 4.350 0.000 0.000 0.280 229 T C 0.996 175.766 174.700 0.116 0.000 0.992 229 T CA -0.791 61.356 62.100 0.079 0.000 1.015 229 T CB 1.744 70.691 68.868 0.131 0.000 1.044 229 T HN 0.530 nan 8.240 nan 0.000 0.520 230 K N 0.379 120.877 120.400 0.164 0.000 2.097 230 K HA -0.052 4.268 4.320 0.000 0.000 0.206 230 K C 2.443 179.111 176.600 0.114 0.000 1.049 230 K CA 1.184 57.552 56.287 0.135 0.000 0.933 230 K CB -0.829 31.756 32.500 0.142 0.000 0.717 230 K HN 0.733 nan 8.250 nan 0.000 0.442 231 A N 1.675 124.571 122.820 0.127 0.000 1.908 231 A HA -0.240 4.080 4.320 0.000 0.000 0.218 231 A C 2.015 179.650 177.584 0.085 0.000 1.181 231 A CA 1.931 54.028 52.037 0.101 0.000 0.627 231 A CB -0.476 18.594 19.000 0.117 0.000 0.818 231 A HN 0.406 nan 8.150 nan 0.000 0.445 232 K N -0.588 119.866 120.400 0.089 0.000 1.968 232 K HA 0.016 4.337 4.320 0.000 0.000 0.215 232 K C 2.179 178.824 176.600 0.075 0.000 1.040 232 K CA 1.212 57.544 56.287 0.074 0.000 0.959 232 K CB -0.516 32.026 32.500 0.070 0.000 0.740 232 K HN 0.264 nan 8.250 nan 0.000 0.443 233 A N 1.761 124.631 122.820 0.084 0.000 2.023 233 A HA -0.264 4.056 4.320 0.000 0.000 0.223 233 A C 2.119 179.758 177.584 0.092 0.000 1.180 233 A CA 1.857 53.951 52.037 0.094 0.000 0.659 233 A CB -0.690 18.371 19.000 0.101 0.000 0.817 233 A HN 0.347 nan 8.150 nan 0.000 0.466 234 R N -0.844 119.705 120.500 0.081 0.000 2.066 234 R HA 0.003 4.343 4.340 0.000 0.000 0.232 234 R C 2.559 178.890 176.300 0.051 0.000 1.131 234 R CA 1.430 57.571 56.100 0.068 0.000 0.955 234 R CB -1.396 28.940 30.300 0.060 0.000 0.851 234 R HN 0.557 nan 8.270 nan 0.000 0.432 235 A N 1.395 124.244 122.820 0.049 0.000 1.873 235 A HA -0.170 4.151 4.320 0.000 0.000 0.218 235 A C 2.341 179.941 177.584 0.027 0.000 1.193 235 A CA 1.620 53.678 52.037 0.035 0.000 0.629 235 A CB -0.659 18.364 19.000 0.039 0.000 0.826 235 A HN 0.237 nan 8.150 nan 0.000 0.447 236 I N -0.525 120.068 120.570 0.039 0.000 2.179 236 I HA -0.180 3.990 4.170 0.000 0.000 0.242 236 I C 1.709 177.828 176.117 0.003 0.000 1.088 236 I CA 0.481 61.800 61.300 0.031 0.000 1.357 236 I CB -0.508 37.531 38.000 0.064 0.000 1.051 236 I HN 0.276 nan 8.210 nan 0.000 0.409 237 L N 0.178 121.421 121.223 0.033 0.000 2.469 237 L HA -0.093 4.247 4.340 0.000 0.000 0.172 237 L C 2.455 179.307 176.870 -0.031 0.000 1.042 237 L CA 0.869 55.716 54.840 0.013 0.000 0.992 237 L CB -0.313 41.807 42.059 0.102 0.000 1.556 237 L HN 0.326 nan 8.230 nan 0.000 0.497 238 T N -1.760 112.785 114.554 -0.015 0.000 2.771 238 T HA -0.223 4.127 4.350 0.000 0.000 0.262 238 T C 1.032 175.720 174.700 -0.021 0.000 1.027 238 T CA 0.862 62.950 62.100 -0.021 0.000 1.159 238 T CB -1.547 67.330 68.868 0.014 0.000 0.844 238 T HN 0.685 nan 8.240 nan 0.000 0.478 239 G N 0.644 109.441 108.800 -0.005 0.000 2.744 239 G HA2 0.314 4.274 3.960 0.000 0.000 0.257 239 G HA3 0.314 4.274 3.960 0.000 0.000 0.257 239 G C 0.420 175.311 174.900 -0.016 0.000 1.244 239 G CA 0.131 45.230 45.100 -0.003 0.000 0.916 239 G HN 0.582 nan 8.290 nan 0.000 0.564 240 K N -1.625 118.769 120.400 -0.010 0.000 3.216 240 K HA 0.144 4.464 4.320 0.000 0.000 0.207 240 K C 0.499 177.094 176.600 -0.009 0.000 1.115 240 K CA 0.704 56.982 56.287 -0.015 0.000 1.370 240 K CB -0.046 32.447 32.500 -0.012 0.000 1.892 240 K HN 0.460 nan 8.250 nan 0.000 0.473 241 T N 1.121 115.674 114.554 -0.001 0.000 3.655 241 T HA -0.140 4.210 4.350 0.000 0.000 0.396 241 T C -0.271 174.431 174.700 0.003 0.000 0.764 241 T CA 0.995 63.098 62.100 0.005 0.000 2.058 241 T CB -1.913 66.962 68.868 0.012 0.000 1.737 241 T HN 0.540 nan 8.240 nan 0.000 0.746 242 T N 2.338 116.891 114.554 -0.001 0.000 3.162 242 T HA 0.319 4.670 4.350 0.000 0.000 0.264 242 T C 0.900 175.602 174.700 0.005 0.000 0.959 242 T CA 0.434 62.533 62.100 -0.002 0.000 1.118 242 T CB -0.145 68.720 68.868 -0.006 0.000 0.979 242 T HN 0.663 nan 8.240 nan 0.000 0.679 243 D N 3.308 123.714 120.400 0.010 0.000 2.480 243 D HA 0.050 4.691 4.640 0.000 0.000 0.276 243 D C -0.203 176.108 176.300 0.019 0.000 1.294 243 D CA -0.358 53.650 54.000 0.014 0.000 0.829 243 D CB 0.204 41.013 40.800 0.015 0.000 1.242 243 D HN 0.675 nan 8.370 nan 0.000 0.513 244 K N 0.295 120.707 120.400 0.021 0.000 2.301 244 K HA 0.274 4.594 4.320 0.000 0.000 0.365 244 K C -1.685 174.933 176.600 0.031 0.000 1.459 244 K CA -0.400 55.905 56.287 0.030 0.000 1.166 244 K CB 0.318 32.839 32.500 0.035 0.000 1.406 244 K HN -0.153 nan 8.250 nan 0.000 0.475 245 S N 3.756 119.474 115.700 0.030 0.000 2.541 245 S HA 0.524 4.994 4.470 0.000 0.000 0.283 245 S C -1.879 172.755 174.600 0.056 0.000 1.196 245 S CA -1.002 57.211 58.200 0.023 0.000 1.062 245 S CB 0.789 63.987 63.200 -0.002 0.000 1.009 245 S HN 0.585 nan 8.310 nan 0.000 0.502 246 P HA 0.181 nan 4.420 nan 0.000 0.271 246 P C -0.740 176.653 177.300 0.156 0.000 1.216 246 P CA -0.415 62.763 63.100 0.130 0.000 0.776 246 P CB 0.329 32.116 31.700 0.145 0.000 0.881 247 F N 3.262 123.260 119.950 0.080 0.000 2.541 247 F HA 0.117 4.644 4.527 0.000 0.000 0.378 247 F C -0.033 175.840 175.800 0.122 0.000 1.068 247 F CA -0.036 58.010 58.000 0.075 0.000 1.199 247 F CB 0.426 39.452 39.000 0.043 0.000 1.091 247 F HN 0.034 nan 8.300 nan 0.000 0.555 248 V N 7.929 127.626 119.914 -0.362 0.000 2.607 248 V HA 0.265 4.385 4.120 0.000 0.000 0.289 248 V C 0.316 176.291 176.094 -0.200 0.000 1.053 248 V CA -0.623 61.644 62.300 -0.055 0.000 0.996 248 V CB 1.409 33.273 31.823 0.068 0.000 0.995 248 V HN 0.542 nan 8.190 nan 0.000 0.476 249 I N 5.304 125.875 120.570 0.002 0.000 2.410 249 I HA 0.330 4.500 4.170 0.000 0.000 0.286 249 I C -0.197 175.797 176.117 -0.206 0.000 1.009 249 I CA -0.348 60.820 61.300 -0.221 0.000 1.111 249 I CB 1.290 39.217 38.000 -0.121 0.000 1.262 249 I HN 0.870 nan 8.210 nan 0.000 0.443 250 Y N 2.104 122.261 120.300 -0.237 0.000 2.499 250 Y HA 0.513 5.063 4.550 0.000 0.000 0.253 250 Y C -0.217 175.543 175.900 -0.233 0.000 1.105 250 Y CA -0.632 57.383 58.100 -0.142 0.000 1.240 250 Y CB 0.477 38.908 38.460 -0.048 0.000 1.289 250 Y HN 0.247 nan 8.280 nan 0.000 0.534 251 D N -0.246 119.666 120.400 -0.814 0.000 2.615 251 D HA 0.181 4.821 4.640 0.000 0.000 0.267 251 D C 0.088 175.997 176.300 -0.651 0.000 1.236 251 D CA -0.624 53.073 54.000 -0.505 0.000 0.839 251 D CB 1.763 42.484 40.800 -0.130 0.000 1.380 251 D HN -0.009 nan 8.370 nan 0.000 0.433 252 M N 0.605 120.090 119.600 -0.192 0.000 2.623 252 M HA -0.031 4.449 4.480 0.000 0.000 0.258 252 M C 1.097 177.326 176.300 -0.119 0.000 1.067 252 M CA 1.454 56.720 55.300 -0.056 0.000 1.068 252 M CB -0.648 32.004 32.600 0.087 0.000 1.409 252 M HN 0.303 nan 8.290 nan 0.000 0.504 253 N N -2.085 116.503 118.700 -0.186 0.000 2.436 253 N HA 0.014 4.754 4.740 0.000 0.000 0.178 253 N C 1.402 176.807 175.510 -0.175 0.000 1.026 253 N CA 0.747 53.719 53.050 -0.131 0.000 0.880 253 N CB 0.194 38.635 38.487 -0.077 0.000 1.061 253 N HN 0.193 nan 8.380 nan 0.000 0.434 254 S N 1.539 117.012 115.700 -0.379 0.000 2.370 254 S HA -0.122 4.348 4.470 0.000 0.000 0.226 254 S C 1.863 176.411 174.600 -0.086 0.000 1.033 254 S CA 0.852 58.861 58.200 -0.318 0.000 1.011 254 S CB -0.324 62.366 63.200 -0.849 0.000 0.852 254 S HN 0.191 nan 8.310 nan 0.000 0.457 255 L N 1.953 123.017 121.223 -0.264 0.000 1.976 255 L HA -0.066 4.274 4.340 0.000 0.000 0.209 255 L C 2.270 179.089 176.870 -0.084 0.000 1.071 255 L CA 1.827 56.573 54.840 -0.156 0.000 0.746 255 L CB -0.797 41.165 42.059 -0.160 0.000 0.890 255 L HN 0.225 nan 8.230 nan 0.000 0.432 256 M N -0.980 118.576 119.600 -0.074 0.000 2.255 256 M HA -0.289 4.191 4.480 0.000 0.000 0.260 256 M C 2.042 178.309 176.300 -0.056 0.000 1.069 256 M CA 1.988 57.261 55.300 -0.044 0.000 1.089 256 M CB -0.980 31.602 32.600 -0.030 0.000 1.269 256 M HN 0.285 nan 8.290 nan 0.000 0.434 257 M N -0.321 119.254 119.600 -0.042 0.000 2.814 257 M HA 0.041 4.521 4.480 0.000 0.000 0.203 257 M C 1.165 177.369 176.300 -0.160 0.000 1.193 257 M CA 0.158 55.434 55.300 -0.041 0.000 1.040 257 M CB -0.561 32.061 32.600 0.037 0.000 1.796 257 M HN 0.399 nan 8.290 nan 0.000 0.454 258 G N -0.776 107.881 108.800 -0.239 0.000 2.799 258 G HA2 0.023 3.984 3.960 0.000 0.000 0.201 258 G HA3 0.023 3.984 3.960 0.000 0.000 0.201 258 G C 1.007 175.704 174.900 -0.338 0.000 1.142 258 G CA -0.208 44.558 45.100 -0.557 0.000 0.910 258 G HN 0.434 nan 8.290 nan 0.000 0.710 259 E N 0.664 120.764 120.200 -0.166 0.000 2.086 259 E HA -0.084 4.267 4.350 0.000 0.000 0.190 259 E C 1.694 178.260 176.600 -0.058 0.000 0.975 259 E CA 0.845 57.202 56.400 -0.072 0.000 0.813 259 E CB 0.004 29.702 29.700 -0.004 0.000 0.768 259 E HN 0.238 nan 8.360 nan 0.000 0.457 260 D N 0.292 120.644 120.400 -0.079 0.000 2.269 260 D HA -0.117 4.523 4.640 0.000 0.000 0.208 260 D C 1.438 177.683 176.300 -0.092 0.000 0.963 260 D CA 0.794 54.756 54.000 -0.065 0.000 0.864 260 D CB 0.300 41.067 40.800 -0.056 0.000 0.936 260 D HN 0.145 nan 8.370 nan 0.000 0.505 261 K N -0.329 119.974 120.400 -0.162 0.000 2.128 261 K HA 0.033 4.354 4.320 0.000 0.000 0.202 261 K C 1.292 177.790 176.600 -0.169 0.000 1.050 261 K CA -0.189 55.983 56.287 -0.191 0.000 0.966 261 K CB 0.572 32.877 32.500 -0.325 0.000 0.759 261 K HN 0.048 nan 8.250 nan 0.000 0.454 262 I N 1.308 121.759 120.570 -0.198 0.000 3.433 262 I HA -0.049 4.121 4.170 0.000 0.000 0.265 262 I C 0.064 176.166 176.117 -0.025 0.000 1.186 262 I CA 0.068 61.304 61.300 -0.106 0.000 1.008 262 I CB 0.613 38.554 38.000 -0.099 0.000 1.552 262 I HN -0.223 nan 8.210 nan 0.000 0.790 263 K N 2.886 123.299 120.400 0.023 0.000 2.526 263 K HA 0.281 4.601 4.320 0.000 0.000 0.214 263 K C -1.364 175.291 176.600 0.090 0.000 1.088 263 K CA -0.194 56.115 56.287 0.036 0.000 1.058 263 K CB -0.367 32.148 32.500 0.025 0.000 1.653 263 K HN 0.321 nan 8.250 nan 0.000 0.521 264 F N 1.201 121.096 119.950 -0.091 0.000 2.399 264 F HA 0.480 5.007 4.527 0.000 0.000 0.328 264 F C -0.404 175.292 175.800 -0.173 0.000 1.084 264 F CA -0.920 57.000 58.000 -0.134 0.000 1.053 264 F CB 1.146 40.078 39.000 -0.113 0.000 1.209 264 F HN 0.062 nan 8.300 nan 0.000 0.502 265 K N 4.400 124.028 120.400 -1.287 0.000 2.464 265 K HA 0.352 4.672 4.320 0.000 0.000 0.252 265 K C -0.924 174.885 176.600 -1.319 0.000 1.000 265 K CA -0.232 55.402 56.287 -1.087 0.000 0.951 265 K CB 1.242 33.239 32.500 -0.840 0.000 1.183 265 K HN 0.874 nan 8.250 nan 0.000 0.445 266 H N 1.619 120.198 119.070 -0.819 0.000 1.795 266 H HA 0.267 4.824 4.556 0.000 0.000 0.115 266 H C -1.188 174.041 175.328 -0.166 0.000 1.231 266 H CA -0.015 55.768 56.048 -0.442 0.000 0.432 266 H CB 0.241 29.745 29.762 -0.430 0.000 0.316 266 H HN 0.443 nan 8.280 nan 0.000 0.207 267 I N 1.209 121.700 120.570 -0.132 0.000 2.897 267 I HA 0.386 4.556 4.170 0.000 0.000 0.299 267 I C -1.029 175.099 176.117 0.019 0.000 1.527 267 I CA -0.133 61.103 61.300 -0.107 0.000 0.979 267 I CB 1.924 39.826 38.000 -0.165 0.000 1.360 267 I HN 0.492 nan 8.210 nan 0.000 0.495 268 T N 2.176 116.724 114.554 -0.010 0.000 2.882 268 T HA 0.517 4.867 4.350 0.000 0.000 0.287 268 T C -2.606 172.106 174.700 0.021 0.000 1.014 268 T CA -1.501 60.603 62.100 0.007 0.000 1.049 268 T CB 0.982 69.841 68.868 -0.015 0.000 1.001 268 T HN 0.405 nan 8.240 nan 0.000 0.525 269 P HA 0.334 nan 4.420 nan 0.000 0.270 269 P C -1.090 176.214 177.300 0.007 0.000 1.242 269 P CA -0.182 62.925 63.100 0.012 0.000 0.768 269 P CB 0.104 31.798 31.700 -0.010 0.000 0.820 270 L N 3.330 124.562 121.223 0.015 0.000 2.611 270 L HA 0.284 4.624 4.340 0.000 0.000 0.263 270 L C -0.298 176.584 176.870 0.019 0.000 0.969 270 L CA -0.440 54.407 54.840 0.011 0.000 0.894 270 L CB 2.416 44.479 42.059 0.006 0.000 1.229 270 L HN 0.230 nan 8.230 nan 0.000 0.416 271 Q N 4.605 124.416 119.800 0.018 0.000 2.523 271 Q HA 0.361 4.702 4.340 0.000 0.000 0.251 271 Q C -1.109 174.903 176.000 0.020 0.000 1.033 271 Q CA -0.185 55.633 55.803 0.024 0.000 0.746 271 Q CB 0.833 29.588 28.738 0.028 0.000 1.189 271 Q HN 0.505 nan 8.270 nan 0.000 0.508 272 E N 3.248 123.459 120.200 0.019 0.000 2.850 272 E HA 0.154 4.504 4.350 0.000 0.000 0.368 272 E C -0.729 175.880 176.600 0.016 0.000 1.116 272 E CA -0.446 55.964 56.400 0.016 0.000 0.787 272 E CB 0.001 29.708 29.700 0.012 0.000 1.561 272 E HN 0.423 nan 8.360 nan 0.000 0.381 273 Q N -0.604 119.208 119.800 0.020 0.000 2.494 273 Q HA -0.168 4.172 4.340 0.000 0.000 0.272 273 Q C -0.606 175.406 176.000 0.020 0.000 1.145 273 Q CA 1.424 57.239 55.803 0.019 0.000 0.943 273 Q CB -2.260 26.487 28.738 0.016 0.000 1.338 273 Q HN 0.486 nan 8.270 nan 0.000 0.492 274 S N -0.029 115.685 115.700 0.022 0.000 2.524 274 S HA 0.594 5.065 4.470 0.000 0.000 0.227 274 S C -0.811 173.808 174.600 0.032 0.000 1.304 274 S CA -0.064 58.149 58.200 0.022 0.000 1.185 274 S CB 0.418 63.627 63.200 0.015 0.000 1.104 274 S HN 0.376 nan 8.310 nan 0.000 0.475 275 K N 1.800 122.224 120.400 0.040 0.000 2.672 275 K HA -0.153 4.167 4.320 0.000 0.000 0.595 275 K C -1.220 175.411 176.600 0.050 0.000 2.575 275 K CA 0.805 57.124 56.287 0.054 0.000 1.990 275 K CB -0.149 32.390 32.500 0.065 0.000 2.751 275 K HN 0.543 nan 8.250 nan 0.000 0.150 276 E N 2.046 122.277 120.200 0.052 0.000 2.191 276 E HA 0.203 4.553 4.350 0.000 0.000 0.278 276 E C 1.004 177.617 176.600 0.021 0.000 0.972 276 E CA -0.036 56.389 56.400 0.040 0.000 0.804 276 E CB 1.487 31.216 29.700 0.048 0.000 1.110 276 E HN 0.365 nan 8.360 nan 0.000 0.394 277 V N 2.284 122.215 119.914 0.028 0.000 2.317 277 V HA -0.365 3.756 4.120 0.000 0.000 0.251 277 V C 2.142 178.212 176.094 -0.041 0.000 1.065 277 V CA 2.730 65.048 62.300 0.030 0.000 1.049 277 V CB -0.833 31.039 31.823 0.082 0.000 0.651 277 V HN 0.817 nan 8.190 nan 0.000 0.450 278 A N -0.000 122.764 122.820 -0.093 0.000 1.865 278 A HA -0.210 4.110 4.320 0.000 0.000 0.217 278 A C 2.176 179.450 177.584 -0.517 0.000 1.191 278 A CA 2.220 54.101 52.037 -0.261 0.000 0.623 278 A CB -0.602 18.323 19.000 -0.125 0.000 0.826 278 A HN 0.526 nan 8.150 nan 0.000 0.444 279 I N -1.003 119.334 120.570 -0.389 0.000 2.163 279 I HA -0.310 3.860 4.170 0.000 0.000 0.243 279 I C 2.729 178.739 176.117 -0.177 0.000 1.085 279 I CA 1.765 62.866 61.300 -0.332 0.000 1.347 279 I CB -0.393 37.580 38.000 -0.047 0.000 1.044 279 I HN 0.275 nan 8.210 nan 0.000 0.408 280 R N 0.427 120.887 120.500 -0.066 0.000 2.148 280 R HA -0.057 4.283 4.340 0.000 0.000 0.227 280 R C 2.210 178.453 176.300 -0.094 0.000 1.103 280 R CA 1.101 57.214 56.100 0.021 0.000 0.983 280 R CB -0.160 30.212 30.300 0.122 0.000 0.874 280 R HN 0.406 nan 8.270 nan 0.000 0.451 281 I N -0.588 119.893 120.570 -0.149 0.000 2.235 281 I HA -0.216 3.955 4.170 0.000 0.000 0.241 281 I C 2.020 178.041 176.117 -0.160 0.000 1.085 281 I CA 0.769 61.975 61.300 -0.157 0.000 1.378 281 I CB -0.298 37.627 38.000 -0.125 0.000 1.076 281 I HN 0.068 nan 8.210 nan 0.000 0.415 282 F N 2.324 122.017 119.950 -0.428 0.000 2.091 282 F HA -0.317 4.210 4.527 0.000 0.000 0.299 282 F C 2.546 178.202 175.800 -0.240 0.000 1.103 282 F CA 1.884 59.649 58.000 -0.391 0.000 1.228 282 F CB -0.704 37.820 39.000 -0.793 0.000 0.984 282 F HN 0.096 nan 8.300 nan 0.000 0.477 283 Q N -0.198 119.309 119.800 -0.488 0.000 2.234 283 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 283 Q C 2.498 178.226 176.000 -0.454 0.000 0.980 283 Q CA 1.228 56.678 55.803 -0.589 0.000 0.869 283 Q CB -0.807 27.667 28.738 -0.440 0.000 0.912 283 Q HN 0.618 nan 8.270 nan 0.000 0.436 284 G N 0.110 108.750 108.800 -0.268 0.000 2.422 284 G HA2 -0.268 3.693 3.960 0.000 0.000 0.218 284 G HA3 -0.268 3.693 3.960 0.000 0.000 0.218 284 G C 1.487 176.402 174.900 0.026 0.000 1.140 284 G CA 0.697 45.819 45.100 0.036 0.000 0.775 284 G HN 0.415 nan 8.290 nan 0.000 0.545 285 C N -0.115 119.126 119.300 -0.098 0.000 2.446 285 C HA -0.013 4.448 4.460 0.000 0.000 0.277 285 C C 2.999 177.934 174.990 -0.091 0.000 1.275 285 C CA 1.186 60.186 59.018 -0.029 0.000 1.727 285 C CB -0.590 27.190 27.740 0.066 0.000 2.010 285 C HN 0.448 nan 8.230 nan 0.000 0.486 286 Q N -0.045 119.567 119.800 -0.313 0.000 1.985 286 Q HA -0.227 4.113 4.340 0.000 0.000 0.207 286 Q C 1.990 177.876 176.000 -0.189 0.000 0.996 286 Q CA 1.984 57.539 55.803 -0.414 0.000 0.851 286 Q CB -1.296 26.890 28.738 -0.921 0.000 0.921 286 Q HN 0.776 nan 8.270 nan 0.000 0.418 287 F N 2.045 121.844 119.950 -0.252 0.000 2.063 287 F HA -0.319 4.208 4.527 0.000 0.000 0.298 287 F C 2.497 178.322 175.800 0.042 0.000 1.105 287 F CA 2.205 60.228 58.000 0.038 0.000 1.215 287 F CB -0.192 38.836 39.000 0.047 0.000 0.972 287 F HN 0.022 nan 8.300 nan 0.000 0.483 288 R N 1.011 121.748 120.500 0.395 0.000 2.092 288 R HA -0.107 4.233 4.340 0.000 0.000 0.231 288 R C 2.478 178.807 176.300 0.049 0.000 1.119 288 R CA 1.930 58.189 56.100 0.265 0.000 0.970 288 R CB -1.301 29.142 30.300 0.239 0.000 0.864 288 R HN 0.496 nan 8.270 nan 0.000 0.440 289 S N -0.802 114.888 115.700 -0.017 0.000 2.368 289 S HA -0.087 4.383 4.470 0.000 0.000 0.224 289 S C 2.090 176.624 174.600 -0.111 0.000 1.029 289 S CA 1.261 59.397 58.200 -0.107 0.000 0.988 289 S CB -0.798 62.303 63.200 -0.165 0.000 0.838 289 S HN 0.077 nan 8.310 nan 0.000 0.462 290 V N 2.373 122.234 119.914 -0.089 0.000 2.469 290 V HA -0.184 3.936 4.120 0.000 0.000 0.251 290 V C 2.751 178.760 176.094 -0.141 0.000 1.064 290 V CA 2.188 64.431 62.300 -0.095 0.000 1.066 290 V CB -0.871 30.921 31.823 -0.051 0.000 0.667 290 V HN 0.569 nan 8.190 nan 0.000 0.461 291 E N 0.008 120.111 120.200 -0.162 0.000 2.047 291 E HA -0.160 4.191 4.350 0.000 0.000 0.191 291 E C 2.391 178.948 176.600 -0.071 0.000 0.987 291 E CA 1.192 57.512 56.400 -0.133 0.000 0.799 291 E CB -0.354 29.303 29.700 -0.072 0.000 0.752 291 E HN 0.596 nan 8.360 nan 0.000 0.449 292 A N 1.068 123.862 122.820 -0.043 0.000 1.873 292 A HA -0.210 4.110 4.320 0.000 0.000 0.218 292 A C 2.513 180.085 177.584 -0.019 0.000 1.193 292 A CA 1.617 53.651 52.037 -0.006 0.000 0.629 292 A CB -0.992 17.981 19.000 -0.045 0.000 0.826 292 A HN 0.147 nan 8.150 nan 0.000 0.447 293 V N -0.392 119.478 119.914 -0.073 0.000 2.453 293 V HA -0.311 3.809 4.120 0.000 0.000 0.252 293 V C 2.739 178.802 176.094 -0.052 0.000 1.068 293 V CA 2.409 64.667 62.300 -0.070 0.000 1.070 293 V CB -0.781 30.988 31.823 -0.089 0.000 0.664 293 V HN 0.584 nan 8.190 nan 0.000 0.461 294 Q N -0.041 119.718 119.800 -0.068 0.000 2.049 294 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 294 Q C 2.255 178.196 176.000 -0.098 0.000 0.971 294 Q CA 1.615 57.372 55.803 -0.077 0.000 0.833 294 Q CB -0.292 28.391 28.738 -0.091 0.000 0.896 294 Q HN 0.740 nan 8.270 nan 0.000 0.434 295 E N -0.184 119.944 120.200 -0.120 0.000 2.085 295 E HA -0.177 4.174 4.350 0.000 0.000 0.194 295 E C 1.990 178.422 176.600 -0.279 0.000 0.994 295 E CA 1.229 57.469 56.400 -0.267 0.000 0.801 295 E CB -0.235 29.286 29.700 -0.298 0.000 0.743 295 E HN 0.354 nan 8.360 nan 0.000 0.453 296 I N 1.159 121.721 120.570 -0.014 0.000 2.226 296 I HA -0.231 3.939 4.170 0.000 0.000 0.245 296 I C 2.407 178.555 176.117 0.052 0.000 1.100 296 I CA 1.128 62.522 61.300 0.157 0.000 1.374 296 I CB -0.422 37.680 38.000 0.171 0.000 1.057 296 I HN 0.064 nan 8.210 nan 0.000 0.413 297 T N -0.134 114.411 114.554 -0.014 0.000 2.803 297 T HA -0.236 4.114 4.350 0.000 0.000 0.269 297 T C 1.806 176.471 174.700 -0.059 0.000 1.052 297 T CA 1.500 63.582 62.100 -0.030 0.000 1.136 297 T CB -0.216 68.645 68.868 -0.011 0.000 0.864 297 T HN 0.460 nan 8.240 nan 0.000 0.467 298 E N -0.549 119.604 120.200 -0.079 0.000 2.170 298 E HA -0.091 4.260 4.350 0.000 0.000 0.191 298 E C 1.899 178.438 176.600 -0.102 0.000 0.981 298 E CA 0.344 56.690 56.400 -0.091 0.000 0.830 298 E CB -0.090 29.537 29.700 -0.121 0.000 0.775 298 E HN 0.590 nan 8.360 nan 0.000 0.470 299 Y N 1.082 121.251 120.300 -0.219 0.000 2.133 299 Y HA -0.122 4.428 4.550 0.001 0.000 0.287 299 Y C 2.114 177.898 175.900 -0.193 0.000 1.134 299 Y CA 1.787 59.785 58.100 -0.171 0.000 1.133 299 Y CB -0.708 37.723 38.460 -0.048 0.000 0.987 299 Y HN 0.093 nan 8.280 nan 0.000 0.502 300 A N 0.593 123.162 122.820 -0.418 0.000 1.986 300 A HA -0.239 4.081 4.320 0.000 0.000 0.220 300 A C 2.201 179.296 177.584 -0.815 0.000 1.171 300 A CA 2.003 53.527 52.037 -0.855 0.000 0.640 300 A CB -0.661 17.633 19.000 -1.178 0.000 0.811 300 A HN 0.562 nan 8.150 nan 0.000 0.451 301 K N 0.290 120.462 120.400 -0.381 0.000 2.209 301 K HA -0.113 4.207 4.320 0.000 0.000 0.204 301 K C 2.009 178.579 176.600 -0.051 0.000 1.048 301 K CA 1.477 57.739 56.287 -0.042 0.000 0.940 301 K CB -0.162 32.348 32.500 0.017 0.000 0.729 301 K HN 0.696 nan 8.250 nan 0.000 0.451 302 S N 0.356 115.933 115.700 -0.205 0.000 2.558 302 S HA 0.092 4.562 4.470 0.000 0.000 0.217 302 S C 0.748 175.260 174.600 -0.145 0.000 0.975 302 S CA -0.279 57.831 58.200 -0.150 0.000 0.912 302 S CB -0.294 62.758 63.200 -0.247 0.000 0.776 302 S HN 0.083 nan 8.310 nan 0.000 0.526 303 I N 3.399 123.828 120.570 -0.234 0.000 2.436 303 I HA 0.239 4.410 4.170 0.000 0.000 0.289 303 I C -2.450 173.719 176.117 0.087 0.000 1.083 303 I CA -2.337 58.890 61.300 -0.121 0.000 1.372 303 I CB 0.246 38.127 38.000 -0.200 0.000 1.408 303 I HN -0.054 nan 8.210 nan 0.000 0.516 304 P HA -0.088 nan 4.420 nan 0.000 0.257 304 P C 0.956 178.325 177.300 0.115 0.000 1.162 304 P CA 1.078 64.255 63.100 0.129 0.000 0.762 304 P CB 0.418 32.188 31.700 0.115 0.000 0.753 305 G N 2.913 111.772 108.800 0.099 0.000 2.284 305 G HA2 -0.400 3.560 3.960 0.000 0.000 0.247 305 G HA3 -0.400 3.560 3.960 0.000 0.000 0.247 305 G C 0.918 175.869 174.900 0.085 0.000 1.012 305 G CA 0.263 45.408 45.100 0.075 0.000 0.618 305 G HN 0.496 nan 8.290 nan 0.000 0.521 306 F N 2.260 122.210 119.950 -0.001 0.000 2.091 306 F HA -0.109 4.418 4.527 0.000 0.000 0.299 306 F C 2.766 178.563 175.800 -0.006 0.000 1.103 306 F CA 3.431 61.426 58.000 -0.008 0.000 1.228 306 F CB -0.302 38.681 39.000 -0.027 0.000 0.984 306 F HN 0.519 nan 8.300 nan 0.000 0.477 307 V N -1.975 117.950 119.914 0.018 0.000 2.719 307 V HA -0.140 3.981 4.120 0.000 0.000 0.252 307 V C 1.380 177.412 176.094 -0.103 0.000 1.065 307 V CA 1.986 64.247 62.300 -0.066 0.000 1.086 307 V CB -1.386 30.473 31.823 0.060 0.000 0.700 307 V HN 0.403 nan 8.190 nan 0.000 0.467 308 N N 0.761 119.423 118.700 -0.065 0.000 2.571 308 N HA 0.224 4.964 4.740 0.000 0.000 0.189 308 N C 0.277 175.737 175.510 -0.084 0.000 1.154 308 N CA 0.021 53.039 53.050 -0.054 0.000 0.907 308 N CB -0.150 38.324 38.487 -0.021 0.000 0.977 308 N HN 0.478 nan 8.380 nan 0.000 0.449 309 L N 0.090 121.221 121.223 -0.153 0.000 2.431 309 L HA 0.181 4.521 4.340 0.000 0.000 0.260 309 L C 0.600 177.380 176.870 -0.151 0.000 1.098 309 L CA -1.016 53.728 54.840 -0.161 0.000 0.800 309 L CB 0.431 42.341 42.059 -0.248 0.000 1.210 309 L HN 0.067 nan 8.230 nan 0.000 0.465 310 D N 0.463 120.795 120.400 -0.113 0.000 2.506 310 D HA -0.052 4.588 4.640 0.000 0.000 0.234 310 D C 0.898 177.131 176.300 -0.112 0.000 1.143 310 D CA 0.443 54.391 54.000 -0.087 0.000 0.871 310 D CB 0.945 41.708 40.800 -0.061 0.000 1.190 310 D HN 0.358 nan 8.370 nan 0.000 0.459 311 L N 3.281 124.453 121.223 -0.084 0.000 2.093 311 L HA -0.144 4.196 4.340 0.000 0.000 0.208 311 L C 2.055 178.890 176.870 -0.059 0.000 1.085 311 L CA 0.602 55.394 54.840 -0.080 0.000 0.755 311 L CB -0.375 41.655 42.059 -0.048 0.000 0.904 311 L HN 0.490 nan 8.230 nan 0.000 0.435 312 N N -0.037 118.640 118.700 -0.039 0.000 2.289 312 N HA -0.167 4.573 4.740 0.000 0.000 0.184 312 N C 1.198 176.701 175.510 -0.011 0.000 1.016 312 N CA 1.217 54.258 53.050 -0.015 0.000 0.872 312 N CB -0.079 38.404 38.487 -0.007 0.000 0.973 312 N HN 0.359 nan 8.380 nan 0.000 0.433 313 D N 0.943 121.317 120.400 -0.042 0.000 2.162 313 D HA -0.030 4.611 4.640 0.000 0.000 0.205 313 D C 2.011 178.283 176.300 -0.046 0.000 0.964 313 D CA 0.614 54.591 54.000 -0.037 0.000 0.847 313 D CB -0.116 40.646 40.800 -0.064 0.000 0.988 313 D HN 0.266 nan 8.370 nan 0.000 0.480 314 Q N 0.336 120.043 119.800 -0.154 0.000 2.014 314 Q HA -0.145 4.195 4.340 0.000 0.000 0.207 314 Q C 2.335 178.374 176.000 0.065 0.000 0.993 314 Q CA 1.323 56.999 55.803 -0.212 0.000 0.850 314 Q CB -0.228 28.296 28.738 -0.357 0.000 0.916 314 Q HN 0.147 nan 8.270 nan 0.000 0.417 315 V N 0.567 120.506 119.914 0.041 0.000 2.282 315 V HA -0.311 3.810 4.120 0.000 0.000 0.249 315 V C 2.281 178.437 176.094 0.104 0.000 1.057 315 V CA 2.302 64.646 62.300 0.072 0.000 1.032 315 V CB -0.986 30.861 31.823 0.040 0.000 0.645 315 V HN 0.461 nan 8.190 nan 0.000 0.447 316 T N 0.244 114.867 114.554 0.115 0.000 2.708 316 T HA -0.133 4.217 4.350 0.000 0.000 0.266 316 T C 1.871 176.732 174.700 0.268 0.000 1.037 316 T CA 1.595 63.819 62.100 0.207 0.000 1.146 316 T CB -0.330 68.640 68.868 0.170 0.000 0.865 316 T HN 0.309 nan 8.240 nan 0.000 0.435 317 L N 0.248 121.591 121.223 0.201 0.000 2.127 317 L HA -0.097 4.244 4.340 0.000 0.000 0.211 317 L C 2.339 179.350 176.870 0.235 0.000 1.089 317 L CA 0.674 55.651 54.840 0.228 0.000 0.757 317 L CB -0.443 41.780 42.059 0.274 0.000 0.899 317 L HN 0.234 nan 8.230 nan 0.000 0.434 318 L N -0.079 121.276 121.223 0.220 0.000 2.068 318 L HA -0.131 4.209 4.340 0.000 0.000 0.204 318 L C 2.501 179.421 176.870 0.084 0.000 1.076 318 L CA 1.580 56.510 54.840 0.149 0.000 0.753 318 L CB -0.874 41.275 42.059 0.150 0.000 0.910 318 L HN 0.141 nan 8.230 nan 0.000 0.439 319 K N -1.253 119.178 120.400 0.052 0.000 2.127 319 K HA -0.244 4.076 4.320 0.000 0.000 0.208 319 K C 1.819 178.289 176.600 -0.217 0.000 1.047 319 K CA 2.008 58.229 56.287 -0.110 0.000 0.927 319 K CB -0.194 32.178 32.500 -0.213 0.000 0.716 319 K HN 0.301 nan 8.250 nan 0.000 0.450 320 Y N -1.817 118.519 120.300 0.061 0.000 2.497 320 Y HA 0.238 4.788 4.550 0.000 0.000 0.265 320 Y C 2.111 178.038 175.900 0.046 0.000 1.111 320 Y CA 0.393 58.525 58.100 0.054 0.000 1.288 320 Y CB 0.538 39.019 38.460 0.034 0.000 1.082 320 Y HN 0.158 nan 8.280 nan 0.000 0.536 321 G N -1.045 107.853 108.800 0.163 0.000 2.662 321 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 321 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 321 G C 1.676 176.588 174.900 0.019 0.000 1.141 321 G CA 0.469 45.618 45.100 0.082 0.000 0.797 321 G HN 0.194 nan 8.290 nan 0.000 0.531 322 V N 0.815 120.732 119.914 0.006 0.000 2.282 322 V HA -0.280 3.840 4.120 0.000 0.000 0.249 322 V C 2.524 178.507 176.094 -0.185 0.000 1.057 322 V CA 2.550 64.801 62.300 -0.081 0.000 1.032 322 V CB -0.548 31.218 31.823 -0.094 0.000 0.645 322 V HN 0.508 nan 8.190 nan 0.000 0.447 323 H N -0.406 118.572 119.070 -0.153 0.000 2.353 323 H HA -0.147 4.409 4.556 0.000 0.000 0.300 323 H C 2.356 177.524 175.328 -0.266 0.000 1.090 323 H CA 2.045 57.944 56.048 -0.248 0.000 1.327 323 H CB 0.052 29.745 29.762 -0.115 0.000 1.383 323 H HN 0.528 nan 8.280 nan 0.000 0.508 324 E N -0.190 120.005 120.200 -0.009 0.000 2.072 324 E HA -0.121 4.229 4.350 0.000 0.000 0.191 324 E C 1.834 178.353 176.600 -0.134 0.000 0.985 324 E CA 0.797 57.169 56.400 -0.047 0.000 0.801 324 E CB 0.140 29.816 29.700 -0.040 0.000 0.750 324 E HN 0.378 nan 8.360 nan 0.000 0.452 325 I N 0.981 121.462 120.570 -0.149 0.000 2.394 325 I HA -0.222 3.948 4.170 0.000 0.000 0.251 325 I C 2.228 178.214 176.117 -0.220 0.000 1.136 325 I CA 1.223 62.428 61.300 -0.159 0.000 1.425 325 I CB -0.767 37.167 38.000 -0.111 0.000 1.079 325 I HN 0.195 nan 8.210 nan 0.000 0.425 326 I N -0.179 120.185 120.570 -0.343 0.000 2.202 326 I HA -0.321 3.849 4.170 0.000 0.000 0.242 326 I C 2.433 178.270 176.117 -0.467 0.000 1.091 326 I CA 1.535 62.557 61.300 -0.465 0.000 1.368 326 I CB -0.486 37.098 38.000 -0.693 0.000 1.058 326 I HN 0.104 nan 8.210 nan 0.000 0.410 327 Y N 0.605 120.801 120.300 -0.174 0.000 2.509 327 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 327 Y C 2.757 178.596 175.900 -0.102 0.000 1.133 327 Y CA 0.773 58.764 58.100 -0.183 0.000 1.283 327 Y CB -1.280 36.985 38.460 -0.326 0.000 1.001 327 Y HN 0.093 nan 8.280 nan 0.000 0.555 328 T N -0.243 114.297 114.554 -0.023 0.000 2.737 328 T HA -0.152 4.199 4.350 0.000 0.000 0.265 328 T C 1.949 176.682 174.700 0.055 0.000 1.038 328 T CA 1.459 63.559 62.100 -0.000 0.000 1.144 328 T CB -0.207 68.689 68.868 0.048 0.000 0.866 328 T HN 0.286 nan 8.240 nan 0.000 0.434 329 M N 0.276 119.868 119.600 -0.012 0.000 2.288 329 M HA 0.173 4.654 4.480 0.000 0.000 0.266 329 M C 2.252 178.560 176.300 0.014 0.000 1.072 329 M CA 0.767 56.058 55.300 -0.015 0.000 1.132 329 M CB -0.334 32.162 32.600 -0.174 0.000 1.386 329 M HN 0.167 nan 8.290 nan 0.000 0.432 330 L N 0.474 121.696 121.223 -0.001 0.000 2.079 330 L HA -0.197 4.143 4.340 0.000 0.000 0.210 330 L C 2.573 179.477 176.870 0.056 0.000 1.081 330 L CA 1.334 56.184 54.840 0.016 0.000 0.752 330 L CB -0.317 41.757 42.059 0.024 0.000 0.896 330 L HN 0.286 nan 8.230 nan 0.000 0.433 331 A N -1.388 121.501 122.820 0.114 0.000 2.070 331 A HA -0.187 4.133 4.320 0.000 0.000 0.220 331 A C 2.343 180.021 177.584 0.155 0.000 1.159 331 A CA 1.837 53.964 52.037 0.150 0.000 0.656 331 A CB -0.486 18.650 19.000 0.227 0.000 0.800 331 A HN 0.497 nan 8.150 nan 0.000 0.453 332 S N -0.330 115.459 115.700 0.148 0.000 2.402 332 S HA 0.001 4.471 4.470 0.000 0.000 0.229 332 S C 1.454 176.122 174.600 0.112 0.000 1.021 332 S CA 1.139 59.419 58.200 0.134 0.000 0.974 332 S CB -0.262 63.013 63.200 0.125 0.000 0.800 332 S HN 0.582 nan 8.310 nan 0.000 0.484 333 L N -0.020 121.261 121.223 0.096 0.000 2.592 333 L HA 0.295 4.635 4.340 0.000 0.000 0.227 333 L C 0.455 177.401 176.870 0.125 0.000 1.127 333 L CA 0.127 55.030 54.840 0.105 0.000 0.884 333 L CB -0.370 41.737 42.059 0.079 0.000 1.065 333 L HN 0.261 nan 8.230 nan 0.000 0.457 334 M N 0.500 120.167 119.600 0.112 0.000 2.706 334 M HA 0.355 4.836 4.480 0.000 0.000 0.304 334 M C -0.412 176.009 176.300 0.200 0.000 1.217 334 M CA -0.470 54.913 55.300 0.139 0.000 0.922 334 M CB 1.943 34.556 32.600 0.022 0.000 1.637 334 M HN 0.059 nan 8.290 nan 0.000 0.492 335 N N -0.564 118.307 118.700 0.285 0.000 3.020 335 N HA 0.291 5.032 4.740 0.000 0.000 0.248 335 N C -0.815 174.879 175.510 0.308 0.000 1.480 335 N CA -0.867 52.336 53.050 0.255 0.000 0.874 335 N CB 0.744 39.373 38.487 0.236 0.000 1.433 335 N HN 0.450 nan 8.380 nan 0.000 0.530 336 K N -0.638 119.887 120.400 0.208 0.000 2.228 336 K HA -0.089 4.231 4.320 0.000 0.000 0.205 336 K C -0.150 176.502 176.600 0.086 0.000 1.045 336 K CA 1.815 58.191 56.287 0.150 0.000 0.931 336 K CB -0.138 32.413 32.500 0.086 0.000 0.727 336 K HN 0.507 nan 8.250 nan 0.000 0.458 337 D N -0.584 119.918 120.400 0.170 0.000 2.440 337 D HA 0.173 4.813 4.640 0.000 0.000 0.216 337 D C 0.374 176.782 176.300 0.180 0.000 1.150 337 D CA 0.261 54.347 54.000 0.143 0.000 0.832 337 D CB 1.224 42.152 40.800 0.213 0.000 0.992 337 D HN 0.279 nan 8.370 nan 0.000 0.502 338 G N 0.196 109.139 108.800 0.238 0.000 2.345 338 G HA2 0.164 4.124 3.960 0.000 0.000 0.310 338 G HA3 0.164 4.124 3.960 0.000 0.000 0.310 338 G C -1.979 172.916 174.900 -0.008 0.000 1.476 338 G CA -0.668 44.406 45.100 -0.043 0.000 0.978 338 G HN 0.028 nan 8.290 nan 0.000 0.656 339 V N 1.638 121.464 119.914 -0.147 0.000 2.581 339 V HA 0.734 4.854 4.120 0.000 0.000 0.303 339 V C 0.653 176.698 176.094 -0.081 0.000 1.041 339 V CA -0.993 61.275 62.300 -0.053 0.000 0.907 339 V CB 1.250 33.038 31.823 -0.058 0.000 0.994 339 V HN 0.803 nan 8.190 nan 0.000 0.442 340 L N 5.868 127.164 121.223 0.122 0.000 2.483 340 L HA 0.239 4.579 4.340 0.000 0.000 0.276 340 L C -0.305 176.623 176.870 0.097 0.000 1.213 340 L CA 0.373 55.328 54.840 0.192 0.000 0.843 340 L CB 0.655 42.833 42.059 0.199 0.000 1.107 340 L HN 0.529 nan 8.230 nan 0.000 0.487 341 I N 0.936 121.571 120.570 0.108 0.000 2.892 341 I HA 0.227 4.397 4.170 0.000 0.000 0.306 341 I C 0.184 176.350 176.117 0.081 0.000 1.078 341 I CA -0.185 61.153 61.300 0.063 0.000 1.032 341 I CB 1.943 39.956 38.000 0.022 0.000 1.229 341 I HN 0.641 nan 8.210 nan 0.000 0.435 342 S N 3.704 119.447 115.700 0.071 0.000 3.477 342 S HA -0.178 4.292 4.470 0.000 0.000 0.426 342 S C 0.780 175.442 174.600 0.102 0.000 0.874 342 S CA 1.294 59.554 58.200 0.101 0.000 1.341 342 S CB -1.065 62.189 63.200 0.090 0.000 0.917 342 S HN 0.980 nan 8.310 nan 0.000 0.607 343 E N 0.536 120.797 120.200 0.102 0.000 3.253 343 E HA -0.246 4.104 4.350 0.000 0.000 0.284 343 E C 1.116 177.769 176.600 0.088 0.000 0.958 343 E CA 2.718 59.172 56.400 0.090 0.000 0.917 343 E CB -1.506 28.243 29.700 0.082 0.000 1.466 343 E HN 2.328 nan 8.360 nan 0.000 0.455 344 G N -1.611 107.249 108.800 0.101 0.000 2.176 344 G HA2 -0.327 3.633 3.960 0.000 0.000 0.232 344 G HA3 -0.327 3.633 3.960 0.000 0.000 0.232 344 G C 0.687 175.661 174.900 0.123 0.000 0.986 344 G CA 0.361 45.530 45.100 0.115 0.000 0.643 344 G HN 0.258 nan 8.290 nan 0.000 0.522 345 Q N 0.164 120.034 119.800 0.115 0.000 2.297 345 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 345 Q C 1.583 177.683 176.000 0.167 0.000 0.962 345 Q CA 1.451 57.326 55.803 0.120 0.000 0.879 345 Q CB 0.128 28.923 28.738 0.095 0.000 0.947 345 Q HN 0.811 nan 8.270 nan 0.000 0.462 346 G N -0.936 107.972 108.800 0.179 0.000 3.108 346 G HA2 0.540 4.501 3.960 0.000 0.000 0.268 346 G HA3 0.540 4.501 3.960 0.000 0.000 0.268 346 G C -1.646 173.435 174.900 0.303 0.000 1.361 346 G CA -0.561 44.683 45.100 0.240 0.000 1.047 346 G HN 0.106 nan 8.290 nan 0.000 0.540 347 F N 0.474 120.493 119.950 0.114 0.000 3.361 347 F HA 0.434 4.961 4.527 0.000 0.000 0.390 347 F C -0.355 175.515 175.800 0.116 0.000 1.251 347 F CA -0.815 57.248 58.000 0.106 0.000 1.260 347 F CB 1.258 40.309 39.000 0.085 0.000 1.847 347 F HN 0.403 nan 8.300 nan 0.000 0.673 348 M N 5.814 125.296 119.600 -0.196 0.000 2.194 348 M HA 0.225 4.705 4.480 0.000 0.000 0.347 348 M C 0.443 176.586 176.300 -0.263 0.000 1.439 348 M CA -0.042 55.205 55.300 -0.088 0.000 1.131 348 M CB 0.647 33.274 32.600 0.045 0.000 1.733 348 M HN 0.731 nan 8.290 nan 0.000 0.467 349 T N 1.681 116.187 114.554 -0.080 0.000 2.855 349 T HA 0.081 4.432 4.350 0.000 0.000 0.314 349 T C 0.945 175.642 174.700 -0.006 0.000 1.077 349 T CA -0.277 61.796 62.100 -0.044 0.000 1.095 349 T CB 0.800 69.778 68.868 0.183 0.000 0.987 349 T HN 0.917 nan 8.240 nan 0.000 0.546 350 R N 0.343 120.769 120.500 -0.123 0.000 2.189 350 R HA -0.044 4.296 4.340 0.000 0.000 0.218 350 R C 2.270 178.449 176.300 -0.202 0.000 1.074 350 R CA 1.326 57.194 56.100 -0.388 0.000 0.991 350 R CB -0.145 29.628 30.300 -0.879 0.000 0.883 350 R HN 0.939 nan 8.270 nan 0.000 0.457 351 E N -0.486 119.684 120.200 -0.049 0.000 2.107 351 E HA -0.181 4.169 4.350 0.000 0.000 0.191 351 E C 1.468 178.126 176.600 0.096 0.000 0.982 351 E CA 0.779 57.189 56.400 0.017 0.000 0.809 351 E CB -0.098 29.638 29.700 0.060 0.000 0.756 351 E HN 0.315 nan 8.360 nan 0.000 0.459 352 F N 1.199 121.155 119.950 0.009 0.000 2.234 352 F HA -0.074 4.454 4.527 0.000 0.000 0.299 352 F C 1.692 177.508 175.800 0.026 0.000 1.087 352 F CA 1.016 59.031 58.000 0.024 0.000 1.340 352 F CB -0.131 38.882 39.000 0.023 0.000 1.031 352 F HN -0.010 nan 8.300 nan 0.000 0.500 353 L N 0.119 121.272 121.223 -0.116 0.000 2.093 353 L HA -0.203 4.138 4.340 0.000 0.000 0.208 353 L C 2.233 179.032 176.870 -0.118 0.000 1.085 353 L CA 1.446 56.195 54.840 -0.151 0.000 0.755 353 L CB -0.590 41.519 42.059 0.085 0.000 0.904 353 L HN 0.046 nan 8.230 nan 0.000 0.435 354 K N -0.368 119.987 120.400 -0.075 0.000 2.366 354 K HA -0.030 4.291 4.320 0.000 0.000 0.198 354 K C 1.976 178.540 176.600 -0.059 0.000 1.044 354 K CA 1.184 57.444 56.287 -0.046 0.000 0.973 354 K CB -0.001 32.476 32.500 -0.039 0.000 0.767 354 K HN 0.321 nan 8.250 nan 0.000 0.475 355 S N 0.406 116.048 115.700 -0.097 0.000 2.593 355 S HA 0.118 4.588 4.470 0.000 0.000 0.217 355 S C 0.843 175.368 174.600 -0.125 0.000 0.966 355 S CA -0.343 57.815 58.200 -0.069 0.000 0.914 355 S CB -0.284 62.922 63.200 0.010 0.000 0.776 355 S HN 0.059 nan 8.310 nan 0.000 0.523 356 L N 1.725 122.826 121.223 -0.204 0.000 2.468 356 L HA 0.259 4.600 4.340 0.000 0.000 0.253 356 L C 1.367 178.211 176.870 -0.045 0.000 1.237 356 L CA -0.696 54.040 54.840 -0.172 0.000 0.823 356 L CB 0.224 42.177 42.059 -0.177 0.000 1.124 356 L HN 0.243 nan 8.230 nan 0.000 0.504 357 R N 0.186 120.698 120.500 0.019 0.000 2.829 357 R HA -0.154 4.186 4.340 0.000 0.000 0.267 357 R C 1.029 177.318 176.300 -0.018 0.000 0.985 357 R CA 0.008 56.131 56.100 0.039 0.000 1.128 357 R CB 0.388 30.771 30.300 0.137 0.000 1.010 357 R HN 0.433 nan 8.270 nan 0.000 0.449 358 K N 1.703 122.070 120.400 -0.056 0.000 2.044 358 K HA -0.147 4.173 4.320 0.000 0.000 0.210 358 K C -0.919 175.584 176.600 -0.162 0.000 1.049 358 K CA 2.164 58.396 56.287 -0.091 0.000 0.927 358 K CB -0.869 31.578 32.500 -0.088 0.000 0.713 358 K HN 0.535 nan 8.250 nan 0.000 0.443 359 P HA -0.015 nan 4.420 nan 0.000 0.219 359 P C 0.603 177.558 177.300 -0.576 0.000 1.154 359 P CA 0.917 63.705 63.100 -0.521 0.000 0.826 359 P CB 0.138 31.334 31.700 -0.840 0.000 0.795 360 F N -0.976 118.814 119.950 -0.267 0.000 2.797 360 F HA 0.263 4.790 4.527 0.000 0.000 0.302 360 F C 2.164 177.893 175.800 -0.119 0.000 1.130 360 F CA 0.471 58.285 58.000 -0.311 0.000 1.387 360 F CB -1.134 37.657 39.000 -0.349 0.000 1.107 360 F HN -0.076 nan 8.300 nan 0.000 0.577 361 G N -0.305 108.517 108.800 0.035 0.000 2.777 361 G HA2 -0.095 3.866 3.960 0.000 0.000 0.211 361 G HA3 -0.095 3.866 3.960 0.000 0.000 0.211 361 G C 0.440 175.376 174.900 0.059 0.000 1.149 361 G CA 0.411 45.528 45.100 0.027 0.000 0.785 361 G HN 0.357 nan 8.290 nan 0.000 0.536 362 D N -1.151 119.293 120.400 0.073 0.000 2.772 362 D HA 0.224 4.864 4.640 0.000 0.000 0.272 362 D C 0.558 176.955 176.300 0.161 0.000 1.314 362 D CA -0.937 53.112 54.000 0.082 0.000 0.835 362 D CB -0.151 40.662 40.800 0.022 0.000 1.080 362 D HN 0.118 nan 8.370 nan 0.000 0.482 363 F N 0.546 120.502 119.950 0.011 0.000 2.453 363 F HA 0.248 4.775 4.527 0.001 0.000 0.284 363 F C 1.764 177.612 175.800 0.080 0.000 1.065 363 F CA 0.597 58.612 58.000 0.026 0.000 1.411 363 F CB 0.308 39.356 39.000 0.081 0.000 1.131 363 F HN -0.108 nan 8.300 nan 0.000 0.582 364 M N -0.378 119.382 119.600 0.266 0.000 2.441 364 M HA 0.062 4.542 4.480 0.000 0.000 0.244 364 M C 1.649 178.137 176.300 0.314 0.000 1.122 364 M CA 0.486 55.909 55.300 0.205 0.000 1.041 364 M CB -0.650 32.134 32.600 0.307 0.000 1.438 364 M HN 0.013 nan 8.290 nan 0.000 0.484 365 E N 1.127 121.497 120.200 0.283 0.000 2.058 365 E HA -0.120 4.230 4.350 0.000 0.000 0.194 365 E C -0.672 176.044 176.600 0.193 0.000 0.997 365 E CA 1.527 58.091 56.400 0.272 0.000 0.801 365 E CB -1.367 28.410 29.700 0.129 0.000 0.746 365 E HN 0.326 nan 8.360 nan 0.000 0.450 366 P HA -0.128 nan 4.420 nan 0.000 0.220 366 P C 0.931 178.238 177.300 0.012 0.000 1.148 366 P CA 1.258 64.367 63.100 0.016 0.000 0.803 366 P CB 0.053 31.708 31.700 -0.075 0.000 0.782 367 K N -1.242 119.132 120.400 -0.044 0.000 2.228 367 K HA 0.016 4.337 4.320 0.000 0.000 0.202 367 K C 2.056 178.656 176.600 -0.001 0.000 1.051 367 K CA 0.781 57.017 56.287 -0.085 0.000 0.960 367 K CB -0.809 31.570 32.500 -0.203 0.000 0.743 367 K HN 0.196 nan 8.250 nan 0.000 0.458 368 F N 2.379 122.380 119.950 0.084 0.000 2.128 368 F HA -0.043 4.485 4.527 0.001 0.000 0.295 368 F C 2.257 178.108 175.800 0.086 0.000 1.100 368 F CA 1.184 59.236 58.000 0.085 0.000 1.260 368 F CB -0.195 38.840 39.000 0.059 0.000 1.009 368 F HN 0.070 nan 8.300 nan 0.000 0.476 369 E N -0.657 119.704 120.200 0.268 0.000 2.110 369 E HA -0.231 4.120 4.350 0.000 0.000 0.193 369 E C 1.998 178.692 176.600 0.156 0.000 0.988 369 E CA 1.282 57.786 56.400 0.175 0.000 0.804 369 E CB -0.425 29.356 29.700 0.134 0.000 0.745 369 E HN 0.389 nan 8.360 nan 0.000 0.458 370 F N 1.847 121.823 119.950 0.044 0.000 2.051 370 F HA -0.150 4.377 4.527 0.000 0.000 0.296 370 F C 2.290 178.143 175.800 0.088 0.000 1.122 370 F CA 1.511 59.528 58.000 0.029 0.000 1.201 370 F CB -0.587 38.385 39.000 -0.046 0.000 0.978 370 F HN -0.053 nan 8.300 nan 0.000 0.472 371 A N 0.176 123.001 122.820 0.009 0.000 1.917 371 A HA -0.185 4.135 4.320 0.000 0.000 0.219 371 A C 2.338 179.924 177.584 0.002 0.000 1.182 371 A CA 2.310 54.340 52.037 -0.011 0.000 0.633 371 A CB -1.524 17.529 19.000 0.089 0.000 0.819 371 A HN 0.331 nan 8.150 nan 0.000 0.448 372 V N 0.021 119.966 119.914 0.052 0.000 2.332 372 V HA -0.291 3.829 4.120 0.000 0.000 0.248 372 V C 2.490 178.575 176.094 -0.015 0.000 1.055 372 V CA 2.471 64.800 62.300 0.049 0.000 1.038 372 V CB -0.629 31.244 31.823 0.084 0.000 0.651 372 V HN 0.574 nan 8.190 nan 0.000 0.450 373 K N -1.115 119.255 120.400 -0.049 0.000 2.062 373 K HA -0.097 4.224 4.320 0.000 0.000 0.205 373 K C 2.118 178.642 176.600 -0.127 0.000 1.051 373 K CA 1.362 57.604 56.287 -0.076 0.000 0.941 373 K CB -0.304 32.162 32.500 -0.057 0.000 0.719 373 K HN 0.382 nan 8.250 nan 0.000 0.440 374 F N 3.226 122.925 119.950 -0.419 0.000 2.095 374 F HA -0.184 4.344 4.527 0.000 0.000 0.298 374 F C 1.675 177.313 175.800 -0.271 0.000 1.104 374 F CA 1.473 59.193 58.000 -0.466 0.000 1.232 374 F CB -0.236 38.282 39.000 -0.804 0.000 0.987 374 F HN 0.032 nan 8.300 nan 0.000 0.475 375 N N 0.600 119.214 118.700 -0.142 0.000 2.453 375 N HA -0.095 4.645 4.740 0.000 0.000 0.183 375 N C 1.871 177.268 175.510 -0.189 0.000 1.041 375 N CA 0.977 53.929 53.050 -0.164 0.000 0.900 375 N CB -0.551 37.924 38.487 -0.021 0.000 0.961 375 N HN 0.405 nan 8.380 nan 0.000 0.443 376 A N 0.873 123.587 122.820 -0.177 0.000 2.067 376 A HA -0.010 4.310 4.320 0.000 0.000 0.219 376 A C 2.155 179.613 177.584 -0.210 0.000 1.158 376 A CA 0.596 52.543 52.037 -0.150 0.000 0.661 376 A CB -0.476 18.455 19.000 -0.115 0.000 0.801 376 A HN 0.222 nan 8.150 nan 0.000 0.452 377 L N -0.728 120.299 121.223 -0.327 0.000 2.465 377 L HA -0.051 4.289 4.340 0.000 0.000 0.224 377 L C 0.178 176.825 176.870 -0.372 0.000 1.145 377 L CA 0.427 55.038 54.840 -0.382 0.000 0.834 377 L CB -0.675 41.057 42.059 -0.543 0.000 0.944 377 L HN 0.450 nan 8.230 nan 0.000 0.451 378 E N 0.731 120.752 120.200 -0.298 0.000 2.228 378 E HA -0.220 4.130 4.350 0.000 0.000 0.213 378 E C -0.554 175.935 176.600 -0.185 0.000 1.282 378 E CA 0.000 56.282 56.400 -0.197 0.000 0.707 378 E CB -1.081 28.546 29.700 -0.122 0.000 1.150 378 E HN 0.150 nan 8.360 nan 0.000 0.362 379 L N 1.586 122.656 121.223 -0.255 0.000 2.350 379 L HA 0.237 4.577 4.340 0.000 0.000 0.275 379 L C 0.725 177.571 176.870 -0.041 0.000 1.099 379 L CA 0.092 54.834 54.840 -0.164 0.000 0.808 379 L CB 0.882 42.763 42.059 -0.296 0.000 1.149 379 L HN 0.172 nan 8.230 nan 0.000 0.442 380 D N -0.390 120.025 120.400 0.024 0.000 2.326 380 D HA 0.203 4.843 4.640 0.000 0.000 0.248 380 D C 0.420 176.723 176.300 0.005 0.000 1.001 380 D CA -0.580 53.432 54.000 0.019 0.000 0.961 380 D CB 0.735 41.534 40.800 -0.002 0.000 1.183 380 D HN 0.440 nan 8.370 nan 0.000 0.502 381 D N 0.167 120.606 120.400 0.064 0.000 2.170 381 D HA -0.257 4.383 4.640 0.000 0.000 0.193 381 D C 1.880 178.147 176.300 -0.056 0.000 1.004 381 D CA 2.273 56.310 54.000 0.062 0.000 0.860 381 D CB -0.254 40.817 40.800 0.452 0.000 0.931 381 D HN 0.565 nan 8.370 nan 0.000 0.448 382 S N 0.981 116.613 115.700 -0.113 0.000 2.400 382 S HA -0.177 4.293 4.470 0.000 0.000 0.232 382 S C 1.488 176.037 174.600 -0.085 0.000 1.025 382 S CA 1.150 59.209 58.200 -0.235 0.000 0.993 382 S CB -0.098 62.793 63.200 -0.515 0.000 0.808 382 S HN 0.112 nan 8.310 nan 0.000 0.478 383 D N 2.166 122.530 120.400 -0.059 0.000 2.091 383 D HA 0.058 4.698 4.640 0.000 0.000 0.199 383 D C 2.042 178.363 176.300 0.034 0.000 0.980 383 D CA 1.010 55.016 54.000 0.011 0.000 0.831 383 D CB -0.582 40.240 40.800 0.038 0.000 0.987 383 D HN 0.372 nan 8.370 nan 0.000 0.460 384 L N 1.041 122.246 121.223 -0.029 0.000 2.187 384 L HA -0.140 4.201 4.340 0.000 0.000 0.213 384 L C 2.527 179.327 176.870 -0.117 0.000 1.100 384 L CA 0.874 55.726 54.840 0.021 0.000 0.765 384 L CB -0.445 41.593 42.059 -0.035 0.000 0.904 384 L HN -0.040 nan 8.230 nan 0.000 0.437 385 A N 0.726 123.348 122.820 -0.330 0.000 1.865 385 A HA -0.208 4.112 4.320 0.000 0.000 0.217 385 A C 2.209 179.864 177.584 0.120 0.000 1.191 385 A CA 1.939 53.839 52.037 -0.229 0.000 0.623 385 A CB -0.672 18.298 19.000 -0.050 0.000 0.826 385 A HN 0.397 nan 8.150 nan 0.000 0.444 386 I N -2.182 118.473 120.570 0.142 0.000 2.353 386 I HA -0.131 4.040 4.170 0.000 0.000 0.248 386 I C 2.331 178.589 176.117 0.235 0.000 1.119 386 I CA 1.075 62.489 61.300 0.191 0.000 1.417 386 I CB -0.393 37.707 38.000 0.167 0.000 1.078 386 I HN 0.381 nan 8.210 nan 0.000 0.421 387 F N 2.262 122.270 119.950 0.097 0.000 2.095 387 F HA -0.211 4.316 4.527 0.000 0.000 0.298 387 F C 2.282 178.151 175.800 0.114 0.000 1.104 387 F CA 1.554 59.625 58.000 0.119 0.000 1.232 387 F CB -0.374 38.705 39.000 0.131 0.000 0.987 387 F HN -0.099 nan 8.300 nan 0.000 0.475 388 I N 0.098 120.663 120.570 -0.008 0.000 2.361 388 I HA -0.316 3.854 4.170 0.000 0.000 0.251 388 I C 2.616 178.755 176.117 0.037 0.000 1.133 388 I CA 1.122 62.371 61.300 -0.086 0.000 1.413 388 I CB -0.950 37.034 38.000 -0.026 0.000 1.073 388 I HN 0.260 nan 8.210 nan 0.000 0.424 389 A N 0.447 123.363 122.820 0.161 0.000 1.873 389 A HA -0.134 4.186 4.320 0.000 0.000 0.215 389 A C 2.443 180.053 177.584 0.043 0.000 1.186 389 A CA 1.418 53.531 52.037 0.126 0.000 0.616 389 A CB -0.939 18.138 19.000 0.129 0.000 0.823 389 A HN 0.207 nan 8.150 nan 0.000 0.442 390 V N 0.452 120.385 119.914 0.032 0.000 2.324 390 V HA -0.315 3.806 4.120 0.000 0.000 0.250 390 V C 2.433 178.498 176.094 -0.048 0.000 1.060 390 V CA 2.218 64.531 62.300 0.023 0.000 1.042 390 V CB -0.649 31.216 31.823 0.071 0.000 0.650 390 V HN 0.585 nan 8.190 nan 0.000 0.450 391 I N -0.520 119.947 120.570 -0.171 0.000 2.226 391 I HA -0.261 3.909 4.170 0.000 0.000 0.245 391 I C 2.209 178.297 176.117 -0.047 0.000 1.100 391 I CA 1.766 62.967 61.300 -0.166 0.000 1.374 391 I CB -0.313 37.513 38.000 -0.289 0.000 1.057 391 I HN 0.272 nan 8.210 nan 0.000 0.413 392 I N 0.199 120.760 120.570 -0.014 0.000 2.202 392 I HA -0.215 3.955 4.170 0.000 0.000 0.242 392 I C 1.216 177.392 176.117 0.099 0.000 1.091 392 I CA 0.818 62.142 61.300 0.041 0.000 1.368 392 I CB -0.262 37.733 38.000 -0.009 0.000 1.058 392 I HN 0.133 nan 8.210 nan 0.000 0.410 393 L N 2.305 123.582 121.223 0.091 0.000 2.650 393 L HA 0.136 4.476 4.340 0.000 0.000 0.239 393 L C 0.175 177.087 176.870 0.071 0.000 1.412 393 L CA 0.646 55.554 54.840 0.113 0.000 1.219 393 L CB -1.351 40.774 42.059 0.111 0.000 1.534 393 L HN 0.083 nan 8.230 nan 0.000 0.430 394 S N 0.066 115.801 115.700 0.059 0.000 2.430 394 S HA 0.343 4.813 4.470 0.000 0.000 0.289 394 S C 1.354 175.968 174.600 0.024 0.000 1.143 394 S CA -0.372 57.847 58.200 0.032 0.000 1.067 394 S CB 1.571 64.783 63.200 0.019 0.000 0.964 394 S HN 0.620 nan 8.310 nan 0.000 0.485 395 G N 1.679 110.488 108.800 0.016 0.000 2.848 395 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 395 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 395 G C 0.575 175.464 174.900 -0.017 0.000 1.152 395 G CA 0.163 45.266 45.100 0.005 0.000 0.789 395 G HN 0.796 nan 8.290 nan 0.000 0.531 396 D N -0.754 119.627 120.400 -0.030 0.000 2.368 396 D HA 0.082 4.722 4.640 0.000 0.000 0.218 396 D C 0.786 177.018 176.300 -0.113 0.000 1.112 396 D CA -0.588 53.378 54.000 -0.057 0.000 0.834 396 D CB 0.258 41.031 40.800 -0.046 0.000 0.953 396 D HN -0.151 nan 8.370 nan 0.000 0.505 397 R N 2.259 122.680 120.500 -0.131 0.000 2.537 397 R HA 0.231 4.571 4.340 0.000 0.000 0.280 397 R C -2.102 174.015 176.300 -0.305 0.000 1.058 397 R CA -1.882 54.046 56.100 -0.286 0.000 1.057 397 R CB -0.574 29.607 30.300 -0.199 0.000 0.973 397 R HN 0.265 nan 8.270 nan 0.000 0.438 398 P HA 0.008 nan 4.420 nan 0.000 0.268 398 P C 0.601 177.809 177.300 -0.153 0.000 1.205 398 P CA 0.405 63.341 63.100 -0.272 0.000 0.771 398 P CB 0.627 32.160 31.700 -0.279 0.000 0.858 399 G N 1.659 110.423 108.800 -0.062 0.000 2.199 399 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 399 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 399 G C 0.213 175.112 174.900 -0.002 0.000 0.982 399 G CA -0.089 45.007 45.100 -0.007 0.000 0.632 399 G HN 0.484 nan 8.290 nan 0.000 0.529 400 L N 0.078 121.289 121.223 -0.019 0.000 2.516 400 L HA 0.211 4.552 4.340 0.000 0.000 0.288 400 L C 2.008 178.872 176.870 -0.010 0.000 1.246 400 L CA 0.164 54.998 54.840 -0.009 0.000 0.844 400 L CB 0.409 42.458 42.059 -0.016 0.000 1.106 400 L HN 0.145 nan 8.230 nan 0.000 0.509 401 L N 1.128 122.345 121.223 -0.010 0.000 2.470 401 L HA 0.168 4.508 4.340 0.000 0.000 0.219 401 L C 0.365 177.228 176.870 -0.013 0.000 1.071 401 L CA 0.294 55.128 54.840 -0.011 0.000 0.850 401 L CB 0.107 42.159 42.059 -0.011 0.000 1.040 401 L HN 0.631 nan 8.230 nan 0.000 0.475 402 N N -0.782 117.909 118.700 -0.016 0.000 2.653 402 N HA 0.152 4.892 4.740 0.000 0.000 0.261 402 N C 0.214 175.716 175.510 -0.013 0.000 1.216 402 N CA -0.106 52.935 53.050 -0.015 0.000 0.784 402 N CB 1.181 39.657 38.487 -0.019 0.000 1.327 402 N HN -0.234 nan 8.380 nan 0.000 0.539 403 V N 2.989 122.898 119.914 -0.009 0.000 2.453 403 V HA -0.149 3.971 4.120 0.000 0.000 0.247 403 V C 2.433 178.528 176.094 0.002 0.000 1.048 403 V CA 1.542 63.840 62.300 -0.004 0.000 1.049 403 V CB -0.475 31.345 31.823 -0.005 0.000 0.672 403 V HN 0.643 nan 8.190 nan 0.000 0.457 404 K N 1.050 121.451 120.400 0.001 0.000 2.032 404 K HA -0.228 4.092 4.320 0.000 0.000 0.218 404 K C -0.026 176.579 176.600 0.009 0.000 1.054 404 K CA 2.510 58.800 56.287 0.005 0.000 0.941 404 K CB -1.275 31.227 32.500 0.003 0.000 0.720 404 K HN 0.439 nan 8.250 nan 0.000 0.449 405 P HA -0.154 nan 4.420 nan 0.000 0.220 405 P C 1.427 178.737 177.300 0.017 0.000 1.148 405 P CA 1.464 64.568 63.100 0.006 0.000 0.803 405 P CB -0.094 31.601 31.700 -0.008 0.000 0.782 406 I N 0.272 120.852 120.570 0.015 0.000 2.286 406 I HA -0.154 4.017 4.170 0.000 0.000 0.245 406 I C 2.468 178.611 176.117 0.043 0.000 1.104 406 I CA 1.320 62.639 61.300 0.033 0.000 1.397 406 I CB -0.615 37.402 38.000 0.027 0.000 1.072 406 I HN -0.051 nan 8.210 nan 0.000 0.417 407 E N 0.720 120.940 120.200 0.033 0.000 2.216 407 E HA -0.167 4.183 4.350 0.000 0.000 0.192 407 E C 1.476 178.102 176.600 0.043 0.000 0.988 407 E CA 0.837 57.260 56.400 0.037 0.000 0.834 407 E CB -0.054 29.663 29.700 0.029 0.000 0.772 407 E HN 0.475 nan 8.360 nan 0.000 0.479 408 D N 1.228 121.650 120.400 0.037 0.000 2.097 408 D HA -0.133 4.507 4.640 0.000 0.000 0.195 408 D C 2.067 178.396 176.300 0.049 0.000 0.989 408 D CA 0.886 54.909 54.000 0.038 0.000 0.827 408 D CB -0.213 40.605 40.800 0.030 0.000 0.966 408 D HN 0.200 nan 8.370 nan 0.000 0.456 409 I N 0.723 121.326 120.570 0.055 0.000 2.142 409 I HA -0.280 3.891 4.170 0.000 0.000 0.240 409 I C 2.686 178.849 176.117 0.076 0.000 1.078 409 I CA 1.090 62.431 61.300 0.069 0.000 1.343 409 I CB -0.377 37.674 38.000 0.086 0.000 1.046 409 I HN -0.001 nan 8.210 nan 0.000 0.405 410 Q N 0.851 120.697 119.800 0.077 0.000 2.096 410 Q HA -0.319 4.021 4.340 0.000 0.000 0.204 410 Q C 1.813 177.868 176.000 0.091 0.000 0.982 410 Q CA 2.463 58.316 55.803 0.083 0.000 0.850 410 Q CB -0.128 28.654 28.738 0.074 0.000 0.901 410 Q HN 0.490 nan 8.270 nan 0.000 0.422 411 D N -0.068 120.379 120.400 0.078 0.000 2.116 411 D HA -0.222 4.418 4.640 0.000 0.000 0.193 411 D C 1.645 177.994 176.300 0.081 0.000 0.998 411 D CA 1.755 55.803 54.000 0.081 0.000 0.836 411 D CB -0.334 40.504 40.800 0.062 0.000 0.951 411 D HN 0.278 nan 8.370 nan 0.000 0.449 412 N N -0.752 117.990 118.700 0.070 0.000 2.120 412 N HA -0.084 4.656 4.740 0.000 0.000 0.188 412 N C 1.854 177.409 175.510 0.076 0.000 1.024 412 N CA 1.046 54.134 53.050 0.064 0.000 0.852 412 N CB -0.209 38.313 38.487 0.058 0.000 1.003 412 N HN 0.277 nan 8.380 nan 0.000 0.424 413 L N -0.151 121.127 121.223 0.092 0.000 2.093 413 L HA -0.104 4.236 4.340 0.000 0.000 0.208 413 L C 2.157 179.109 176.870 0.136 0.000 1.085 413 L CA 0.688 55.593 54.840 0.109 0.000 0.755 413 L CB -0.429 41.697 42.059 0.112 0.000 0.904 413 L HN 0.230 nan 8.230 nan 0.000 0.435 414 L N -0.753 120.567 121.223 0.162 0.000 2.017 414 L HA -0.247 4.093 4.340 0.000 0.000 0.208 414 L C 2.738 179.679 176.870 0.119 0.000 1.073 414 L CA 1.402 56.394 54.840 0.253 0.000 0.745 414 L CB -0.548 41.690 42.059 0.297 0.000 0.894 414 L HN 0.295 nan 8.230 nan 0.000 0.432 415 Q N -0.386 119.447 119.800 0.055 0.000 2.096 415 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 415 Q C 2.448 178.408 176.000 -0.067 0.000 0.982 415 Q CA 1.608 57.388 55.803 -0.038 0.000 0.850 415 Q CB -0.342 28.394 28.738 -0.004 0.000 0.901 415 Q HN 0.594 nan 8.270 nan 0.000 0.422 416 A N 0.882 123.703 122.820 0.002 0.000 1.902 416 A HA -0.178 4.142 4.320 0.000 0.000 0.217 416 A C 2.034 179.618 177.584 -0.000 0.000 1.181 416 A CA 1.187 53.231 52.037 0.012 0.000 0.623 416 A CB -0.545 18.490 19.000 0.057 0.000 0.818 416 A HN 0.342 nan 8.150 nan 0.000 0.443 417 L N 0.085 121.328 121.223 0.034 0.000 2.056 417 L HA -0.099 4.241 4.340 0.000 0.000 0.207 417 L C 2.183 178.990 176.870 -0.104 0.000 1.078 417 L CA 2.571 57.455 54.840 0.073 0.000 0.749 417 L CB -0.767 41.462 42.059 0.284 0.000 0.901 417 L HN 0.602 nan 8.230 nan 0.000 0.433 418 E N -0.825 119.110 120.200 -0.441 0.000 2.058 418 E HA -0.284 4.066 4.350 0.000 0.000 0.194 418 E C 2.175 178.590 176.600 -0.308 0.000 0.997 418 E CA 1.765 57.712 56.400 -0.754 0.000 0.801 418 E CB -0.255 28.846 29.700 -0.997 0.000 0.746 418 E HN 0.430 nan 8.360 nan 0.000 0.450 419 L N 1.151 122.258 121.223 -0.193 0.000 2.027 419 L HA -0.192 4.148 4.340 0.000 0.000 0.206 419 L C 2.476 179.304 176.870 -0.070 0.000 1.074 419 L CA 2.062 56.838 54.840 -0.107 0.000 0.745 419 L CB -0.894 41.120 42.059 -0.074 0.000 0.898 419 L HN 0.161 nan 8.230 nan 0.000 0.433 420 Q N -0.084 119.686 119.800 -0.051 0.000 2.062 420 Q HA -0.241 4.099 4.340 0.000 0.000 0.209 420 Q C 2.102 178.091 176.000 -0.018 0.000 0.996 420 Q CA 2.591 58.375 55.803 -0.032 0.000 0.859 420 Q CB -0.777 27.960 28.738 -0.002 0.000 0.920 420 Q HN 0.622 nan 8.270 nan 0.000 0.415 421 L N -0.214 121.023 121.223 0.023 0.000 2.017 421 L HA -0.198 4.143 4.340 0.000 0.000 0.208 421 L C 2.496 179.416 176.870 0.082 0.000 1.073 421 L CA 1.796 56.708 54.840 0.121 0.000 0.745 421 L CB -0.476 41.655 42.059 0.120 0.000 0.894 421 L HN 0.241 nan 8.230 nan 0.000 0.432 422 K N 0.200 120.602 120.400 0.003 0.000 2.057 422 K HA -0.153 4.167 4.320 0.000 0.000 0.207 422 K C 2.046 178.635 176.600 -0.018 0.000 1.049 422 K CA 1.241 57.525 56.287 -0.005 0.000 0.931 422 K CB -0.184 32.293 32.500 -0.038 0.000 0.714 422 K HN 0.231 nan 8.250 nan 0.000 0.440 423 L N 0.414 121.611 121.223 -0.044 0.000 2.179 423 L HA -0.082 4.258 4.340 0.000 0.000 0.208 423 L C 2.027 178.831 176.870 -0.110 0.000 1.096 423 L CA 0.706 55.507 54.840 -0.064 0.000 0.779 423 L CB -0.295 41.726 42.059 -0.063 0.000 0.922 423 L HN 0.168 nan 8.230 nan 0.000 0.443 424 N N -0.995 117.607 118.700 -0.163 0.000 2.446 424 N HA -0.089 4.651 4.740 0.000 0.000 0.179 424 N C 0.306 175.445 175.510 -0.617 0.000 1.054 424 N CA 0.728 53.551 53.050 -0.377 0.000 0.905 424 N CB 0.332 38.560 38.487 -0.432 0.000 0.973 424 N HN 0.275 nan 8.380 nan 0.000 0.448 425 H N -1.183 117.859 119.070 -0.047 0.000 2.695 425 H HA 0.194 4.750 4.556 0.000 0.000 0.222 425 H C -1.921 173.386 175.328 -0.035 0.000 1.412 425 H CA -1.007 55.014 56.048 -0.044 0.000 1.347 425 H CB 1.194 30.926 29.762 -0.050 0.000 1.858 425 H HN 0.246 nan 8.280 nan 0.000 0.519 426 P HA -0.177 nan 4.420 nan 0.000 0.217 426 P C 0.961 178.276 177.300 0.026 0.000 1.148 426 P CA 1.296 64.407 63.100 0.019 0.000 0.828 426 P CB 0.584 32.281 31.700 -0.006 0.000 0.783 427 E N -0.289 119.930 120.200 0.031 0.000 2.478 427 E HA 0.038 4.389 4.350 0.000 0.000 0.194 427 E C 0.790 177.401 176.600 0.017 0.000 1.045 427 E CA 0.243 56.654 56.400 0.020 0.000 0.868 427 E CB -0.284 29.424 29.700 0.013 0.000 0.885 427 E HN 0.115 nan 8.360 nan 0.000 0.505 428 S N 1.304 117.024 115.700 0.032 0.000 2.411 428 S HA 0.157 4.627 4.470 0.000 0.000 0.304 428 S C -0.011 174.587 174.600 -0.003 0.000 1.098 428 S CA -0.229 57.967 58.200 -0.006 0.000 1.068 428 S CB 0.203 63.373 63.200 -0.050 0.000 1.032 428 S HN -0.038 nan 8.310 nan 0.000 0.511 429 S N 3.356 119.051 115.700 -0.008 0.000 2.531 429 S HA 0.152 4.622 4.470 0.000 0.000 0.279 429 S C 0.542 175.146 174.600 0.006 0.000 1.305 429 S CA 0.094 58.296 58.200 0.003 0.000 1.058 429 S CB 0.256 63.457 63.200 0.001 0.000 0.899 429 S HN 0.890 nan 8.310 nan 0.000 0.493 430 Q N 2.226 122.044 119.800 0.029 0.000 2.435 430 Q HA -0.192 4.148 4.340 0.000 0.000 0.286 430 Q C 0.367 176.393 176.000 0.043 0.000 1.229 430 Q CA 0.678 56.512 55.803 0.051 0.000 0.884 430 Q CB -1.750 27.008 28.738 0.033 0.000 1.245 430 Q HN 0.738 nan 8.270 nan 0.000 0.488 431 L N -0.733 120.511 121.223 0.034 0.000 2.093 431 L HA -0.016 4.324 4.340 0.000 0.000 0.208 431 L C 1.589 178.491 176.870 0.055 0.000 1.085 431 L CA 2.183 57.016 54.840 -0.012 0.000 0.755 431 L CB -0.466 41.547 42.059 -0.076 0.000 0.904 431 L HN 0.533 nan 8.230 nan 0.000 0.435 432 F N 0.801 120.727 119.950 -0.041 0.000 2.065 432 F HA -0.298 4.230 4.527 0.001 0.000 0.298 432 F C 2.368 178.166 175.800 -0.003 0.000 1.112 432 F CA 1.702 59.695 58.000 -0.012 0.000 1.212 432 F CB -1.109 37.899 39.000 0.013 0.000 0.975 432 F HN 0.171 nan 8.300 nan 0.000 0.476 433 A N 0.303 123.100 122.820 -0.038 0.000 1.892 433 A HA -0.282 4.039 4.320 0.000 0.000 0.218 433 A C 2.302 179.812 177.584 -0.123 0.000 1.188 433 A CA 2.338 54.289 52.037 -0.143 0.000 0.631 433 A CB -0.845 18.139 19.000 -0.027 0.000 0.822 433 A HN 0.531 nan 8.150 nan 0.000 0.447 434 K N -1.044 119.310 120.400 -0.076 0.000 2.057 434 K HA -0.096 4.225 4.320 0.000 0.000 0.207 434 K C 1.949 178.498 176.600 -0.085 0.000 1.049 434 K CA 1.327 57.570 56.287 -0.074 0.000 0.931 434 K CB -0.379 32.072 32.500 -0.082 0.000 0.714 434 K HN 0.409 nan 8.250 nan 0.000 0.440 435 L N 1.485 122.633 121.223 -0.125 0.000 2.046 435 L HA -0.118 4.222 4.340 0.000 0.000 0.208 435 L C 1.784 178.625 176.870 -0.048 0.000 1.077 435 L CA 1.560 56.301 54.840 -0.166 0.000 0.747 435 L CB -0.355 41.554 42.059 -0.251 0.000 0.896 435 L HN 0.118 nan 8.230 nan 0.000 0.432 436 L N -0.934 120.239 121.223 -0.083 0.000 2.362 436 L HA -0.167 4.174 4.340 0.000 0.000 0.219 436 L C 2.421 179.309 176.870 0.029 0.000 1.134 436 L CA 0.834 55.664 54.840 -0.018 0.000 0.807 436 L CB -0.452 41.471 42.059 -0.227 0.000 0.927 436 L HN 0.448 nan 8.230 nan 0.000 0.447 437 Q N -0.566 119.238 119.800 0.007 0.000 2.331 437 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 437 Q C 1.665 177.724 176.000 0.098 0.000 0.944 437 Q CA 0.522 56.345 55.803 0.034 0.000 0.892 437 Q CB 0.227 28.969 28.738 0.006 0.000 0.983 437 Q HN 0.142 nan 8.270 nan 0.000 0.482 438 K N 0.300 120.792 120.400 0.153 0.000 2.486 438 K HA 0.050 4.371 4.320 0.000 0.000 0.194 438 K C 1.387 178.180 176.600 0.321 0.000 1.033 438 K CA 0.625 57.075 56.287 0.272 0.000 1.004 438 K CB 0.105 32.819 32.500 0.358 0.000 0.798 438 K HN 0.170 nan 8.250 nan 0.000 0.495 439 M N -0.161 119.593 119.600 0.256 0.000 2.394 439 M HA -0.111 4.369 4.480 0.000 0.000 0.264 439 M C 1.665 178.025 176.300 0.100 0.000 1.073 439 M CA 1.413 56.831 55.300 0.196 0.000 1.111 439 M CB -0.163 32.539 32.600 0.170 0.000 1.401 439 M HN 0.226 nan 8.290 nan 0.000 0.448 440 T N -2.879 111.732 114.554 0.094 0.000 2.904 440 T HA -0.085 4.265 4.350 0.000 0.000 0.267 440 T C 1.038 175.765 174.700 0.045 0.000 1.059 440 T CA 1.637 63.769 62.100 0.053 0.000 1.137 440 T CB -0.441 68.455 68.868 0.047 0.000 0.879 440 T HN 0.320 nan 8.240 nan 0.000 0.467 441 D N 1.202 121.660 120.400 0.097 0.000 2.149 441 D HA 0.131 4.771 4.640 0.000 0.000 0.201 441 D C 2.078 178.308 176.300 -0.117 0.000 0.972 441 D CA 0.553 54.605 54.000 0.086 0.000 0.835 441 D CB -0.273 40.724 40.800 0.327 0.000 0.966 441 D HN 0.267 nan 8.370 nan 0.000 0.476 442 L N 0.219 121.347 121.223 -0.157 0.000 2.012 442 L HA -0.187 4.154 4.340 0.000 0.000 0.210 442 L C 2.477 179.235 176.870 -0.186 0.000 1.073 442 L CA 1.099 55.733 54.840 -0.343 0.000 0.748 442 L CB -0.181 41.776 42.059 -0.171 0.000 0.891 442 L HN -0.045 nan 8.230 nan 0.000 0.431 443 R N -0.600 119.850 120.500 -0.082 0.000 2.081 443 R HA -0.163 4.177 4.340 0.000 0.000 0.235 443 R C 2.415 178.676 176.300 -0.066 0.000 1.131 443 R CA 1.249 57.320 56.100 -0.049 0.000 0.960 443 R CB -0.203 30.086 30.300 -0.018 0.000 0.856 443 R HN 0.287 nan 8.270 nan 0.000 0.436 444 Q N -0.236 119.520 119.800 -0.073 0.000 2.123 444 Q HA -0.067 4.273 4.340 0.000 0.000 0.199 444 Q C 1.970 177.894 176.000 -0.126 0.000 0.966 444 Q CA 0.908 56.666 55.803 -0.074 0.000 0.845 444 Q CB 0.046 28.756 28.738 -0.046 0.000 0.907 444 Q HN 0.324 nan 8.270 nan 0.000 0.439 445 I N 0.178 120.623 120.570 -0.208 0.000 2.226 445 I HA -0.217 3.954 4.170 0.000 0.000 0.245 445 I C 2.380 178.324 176.117 -0.289 0.000 1.100 445 I CA 0.914 62.017 61.300 -0.330 0.000 1.374 445 I CB -1.121 36.535 38.000 -0.572 0.000 1.057 445 I HN -0.019 nan 8.210 nan 0.000 0.413 446 V N 0.442 120.254 119.914 -0.170 0.000 2.307 446 V HA -0.250 3.871 4.120 0.000 0.000 0.245 446 V C 2.533 178.595 176.094 -0.054 0.000 1.045 446 V CA 2.158 64.424 62.300 -0.057 0.000 1.024 446 V CB -1.115 30.711 31.823 0.005 0.000 0.651 446 V HN 0.407 nan 8.190 nan 0.000 0.449 447 T N -0.456 114.065 114.554 -0.055 0.000 2.643 447 T HA -0.250 4.100 4.350 0.000 0.000 0.264 447 T C 1.906 176.581 174.700 -0.042 0.000 1.045 447 T CA 1.845 63.922 62.100 -0.039 0.000 1.155 447 T CB -0.307 68.541 68.868 -0.033 0.000 0.863 447 T HN 0.604 nan 8.240 nan 0.000 0.420 448 E N -0.054 120.106 120.200 -0.066 0.000 2.233 448 E HA -0.283 4.067 4.350 0.000 0.000 0.199 448 E C 2.066 178.607 176.600 -0.098 0.000 1.004 448 E CA 1.067 57.417 56.400 -0.082 0.000 0.819 448 E CB -0.108 29.529 29.700 -0.106 0.000 0.738 448 E HN 0.569 nan 8.360 nan 0.000 0.478 449 H N 0.048 118.999 119.070 -0.198 0.000 2.395 449 H HA -0.083 4.473 4.556 0.001 0.000 0.299 449 H C 2.121 177.398 175.328 -0.085 0.000 1.070 449 H CA 1.747 57.664 56.048 -0.218 0.000 1.356 449 H CB 0.167 29.792 29.762 -0.229 0.000 1.401 449 H HN 0.250 nan 8.280 nan 0.000 0.524 450 V N -0.675 119.266 119.914 0.046 0.000 2.970 450 V HA -0.099 4.021 4.120 0.000 0.000 0.260 450 V C 2.211 178.296 176.094 -0.015 0.000 1.100 450 V CA 1.720 64.040 62.300 0.034 0.000 1.122 450 V CB -0.529 31.301 31.823 0.011 0.000 0.721 450 V HN 0.274 nan 8.190 nan 0.000 0.483 451 Q N -0.052 119.722 119.800 -0.043 0.000 2.187 451 Q HA 0.074 4.414 4.340 0.000 0.000 0.199 451 Q C 2.014 177.977 176.000 -0.062 0.000 0.957 451 Q CA 1.451 57.225 55.803 -0.047 0.000 0.857 451 Q CB -0.031 28.677 28.738 -0.050 0.000 0.929 451 Q HN 0.717 nan 8.270 nan 0.000 0.453 452 L N 0.239 121.412 121.223 -0.083 0.000 2.558 452 L HA -0.027 4.313 4.340 0.000 0.000 0.225 452 L C 1.756 178.605 176.870 -0.034 0.000 1.128 452 L CA -0.198 54.610 54.840 -0.054 0.000 0.868 452 L CB 0.119 42.181 42.059 0.005 0.000 1.006 452 L HN 0.243 nan 8.230 nan 0.000 0.454 453 L N 0.019 121.223 121.223 -0.031 0.000 2.102 453 L HA -0.140 4.200 4.340 0.000 0.000 0.202 453 L C 2.713 179.578 176.870 -0.007 0.000 1.076 453 L CA 1.553 56.408 54.840 0.026 0.000 0.761 453 L CB -0.433 41.687 42.059 0.102 0.000 0.921 453 L HN 0.341 nan 8.230 nan 0.000 0.444 454 Q N -1.560 118.231 119.800 -0.014 0.000 2.096 454 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 454 Q C 1.890 177.858 176.000 -0.054 0.000 0.982 454 Q CA 2.056 57.848 55.803 -0.018 0.000 0.850 454 Q CB -1.020 27.709 28.738 -0.015 0.000 0.901 454 Q HN 0.339 nan 8.270 nan 0.000 0.422 455 V N 1.490 121.350 119.914 -0.090 0.000 2.332 455 V HA -0.245 3.875 4.120 0.000 0.000 0.248 455 V C 2.382 178.367 176.094 -0.182 0.000 1.055 455 V CA 1.356 63.578 62.300 -0.131 0.000 1.038 455 V CB -0.522 31.205 31.823 -0.160 0.000 0.651 455 V HN 0.399 nan 8.190 nan 0.000 0.450 456 I N 0.127 120.555 120.570 -0.237 0.000 2.315 456 I HA -0.142 4.029 4.170 0.000 0.000 0.248 456 I C 2.361 178.417 176.117 -0.101 0.000 1.117 456 I CA 1.418 62.544 61.300 -0.290 0.000 1.404 456 I CB -1.085 36.668 38.000 -0.412 0.000 1.071 456 I HN 0.309 nan 8.210 nan 0.000 0.419 457 K N 1.857 122.231 120.400 -0.045 0.000 2.362 457 K HA -0.100 4.220 4.320 0.000 0.000 0.200 457 K C 1.120 177.714 176.600 -0.010 0.000 1.046 457 K CA 1.144 57.434 56.287 0.005 0.000 0.952 457 K CB -0.108 32.405 32.500 0.022 0.000 0.753 457 K HN 0.194 nan 8.250 nan 0.000 0.466 458 K N -0.244 120.131 120.400 -0.041 0.000 2.811 458 K HA 0.134 4.454 4.320 0.000 0.000 0.217 458 K C -0.041 176.532 176.600 -0.046 0.000 1.115 458 K CA 0.039 56.304 56.287 -0.037 0.000 1.179 458 K CB 0.804 33.276 32.500 -0.048 0.000 0.994 458 K HN 0.052 nan 8.250 nan 0.000 0.464 459 T N -0.884 113.650 114.554 -0.034 0.000 3.536 459 T HA -0.005 4.345 4.350 0.000 0.000 0.242 459 T C -0.377 174.337 174.700 0.025 0.000 0.980 459 T CA -0.227 61.859 62.100 -0.023 0.000 1.132 459 T CB 0.525 69.355 68.868 -0.063 0.000 1.185 459 T HN 0.098 nan 8.240 nan 0.000 0.374 460 E N 2.489 122.719 120.200 0.049 0.000 2.197 460 E HA 0.483 4.834 4.350 0.000 0.000 0.281 460 E C -0.331 176.308 176.600 0.065 0.000 0.995 460 E CA 0.091 56.539 56.400 0.080 0.000 0.808 460 E CB 1.406 31.175 29.700 0.114 0.000 1.093 460 E HN 0.638 nan 8.360 nan 0.000 0.394 461 T N 0.464 115.067 114.554 0.081 0.000 2.740 461 T HA 0.044 4.394 4.350 0.000 0.000 0.128 461 T C -0.282 174.486 174.700 0.114 0.000 0.743 461 T CA -0.313 61.833 62.100 0.076 0.000 0.737 461 T CB -0.702 68.198 68.868 0.054 0.000 2.261 461 T HN 0.502 nan 8.240 nan 0.000 0.323 462 D N 2.758 123.212 120.400 0.090 0.000 2.479 462 D HA 0.252 4.893 4.640 0.000 0.000 0.257 462 D C -0.773 175.593 176.300 0.109 0.000 1.230 462 D CA 0.490 54.544 54.000 0.090 0.000 0.912 462 D CB -0.016 40.819 40.800 0.059 0.000 1.130 462 D HN 0.498 nan 8.370 nan 0.000 0.515 463 M N 2.001 121.679 119.600 0.129 0.000 2.387 463 M HA 0.033 4.513 4.480 0.000 0.000 0.215 463 M C 0.096 176.429 176.300 0.055 0.000 0.973 463 M CA -0.330 55.023 55.300 0.089 0.000 0.924 463 M CB 2.050 34.723 32.600 0.122 0.000 2.471 463 M HN 0.079 nan 8.290 nan 0.000 0.445 464 S N 1.504 117.217 115.700 0.021 0.000 2.795 464 S HA -0.014 4.456 4.470 0.000 0.000 0.236 464 S C 1.136 175.728 174.600 -0.012 0.000 0.973 464 S CA 0.543 58.752 58.200 0.014 0.000 0.982 464 S CB -0.270 62.934 63.200 0.008 0.000 0.786 464 S HN 0.639 nan 8.310 nan 0.000 0.538 465 L N -0.083 121.102 121.223 -0.062 0.000 2.642 465 L HA 0.318 4.658 4.340 0.000 0.000 0.233 465 L C 1.579 178.401 176.870 -0.079 0.000 1.077 465 L CA 0.977 55.755 54.840 -0.104 0.000 0.879 465 L CB -0.078 41.872 42.059 -0.182 0.000 1.151 465 L HN 0.207 nan 8.230 nan 0.000 0.495 466 H N 0.510 119.605 119.070 0.042 0.000 2.470 466 H HA 0.110 4.666 4.556 0.000 0.000 0.289 466 H C -0.891 174.462 175.328 0.043 0.000 1.033 466 H CA 0.923 57.006 56.048 0.057 0.000 1.331 466 H CB -1.127 28.682 29.762 0.079 0.000 1.414 466 H HN 0.292 nan 8.280 nan 0.000 0.545 467 P HA -0.232 nan 4.420 nan 0.000 0.226 467 P C 1.734 179.068 177.300 0.055 0.000 1.154 467 P CA 1.337 64.487 63.100 0.083 0.000 0.901 467 P CB 0.077 31.807 31.700 0.051 0.000 0.788 468 L N -1.800 119.449 121.223 0.044 0.000 2.354 468 L HA 0.105 4.445 4.340 0.000 0.000 0.212 468 L C 2.410 179.273 176.870 -0.011 0.000 1.091 468 L CA 1.043 55.887 54.840 0.007 0.000 0.828 468 L CB -1.118 40.939 42.059 -0.003 0.000 0.973 468 L HN -0.103 nan 8.230 nan 0.000 0.461 469 L N -0.553 120.698 121.223 0.047 0.000 2.127 469 L HA -0.125 4.216 4.340 0.000 0.000 0.203 469 L C 2.241 179.124 176.870 0.022 0.000 1.080 469 L CA 1.576 56.440 54.840 0.041 0.000 0.768 469 L CB -0.613 41.574 42.059 0.213 0.000 0.924 469 L HN 0.499 nan 8.230 nan 0.000 0.444 470 Q N -0.350 119.522 119.800 0.119 0.000 2.226 470 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 470 Q C 1.733 177.765 176.000 0.053 0.000 0.975 470 Q CA 1.576 57.448 55.803 0.115 0.000 0.866 470 Q CB 0.230 29.023 28.738 0.091 0.000 0.915 470 Q HN 0.408 nan 8.270 nan 0.000 0.440 471 E N 0.637 120.835 120.200 -0.005 0.000 2.072 471 E HA -0.091 4.259 4.350 0.000 0.000 0.191 471 E C 1.743 178.283 176.600 -0.101 0.000 0.985 471 E CA 1.071 57.452 56.400 -0.032 0.000 0.801 471 E CB -0.106 29.575 29.700 -0.032 0.000 0.750 471 E HN 0.462 nan 8.360 nan 0.000 0.452 472 I N -0.055 120.369 120.570 -0.244 0.000 2.567 472 I HA -0.208 3.962 4.170 0.000 0.000 0.257 472 I C 0.028 175.909 176.117 -0.394 0.000 1.184 472 I CA 0.659 61.719 61.300 -0.399 0.000 1.451 472 I CB -0.099 37.512 38.000 -0.649 0.000 1.089 472 I HN 0.048 nan 8.210 nan 0.000 0.441 473 Y N 1.492 121.787 120.300 -0.008 0.000 2.587 473 Y HA 0.312 4.862 4.550 0.000 0.000 0.328 473 Y C 0.947 176.853 175.900 0.009 0.000 0.980 473 Y CA -1.175 56.920 58.100 -0.009 0.000 1.272 473 Y CB 0.261 38.714 38.460 -0.011 0.000 1.094 473 Y HN -0.110 nan 8.280 nan 0.000 0.503 474 K N 1.017 121.500 120.400 0.137 0.000 2.027 474 K HA 0.037 4.357 4.320 0.000 0.000 0.215 474 K C 0.040 176.708 176.600 0.114 0.000 1.027 474 K CA 1.193 57.536 56.287 0.093 0.000 0.967 474 K CB 0.232 32.761 32.500 0.050 0.000 0.867 474 K HN 0.472 nan 8.250 nan 0.000 0.449 475 D N -0.540 119.924 120.400 0.107 0.000 2.480 475 D HA 0.158 4.799 4.640 0.000 0.000 0.276 475 D C -0.161 176.262 176.300 0.206 0.000 1.294 475 D CA 0.112 54.193 54.000 0.135 0.000 0.829 475 D CB 0.775 41.623 40.800 0.080 0.000 1.242 475 D HN 0.177 nan 8.370 nan 0.000 0.513 476 L N 0.000 121.317 121.223 0.156 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.919 54.840 0.132 0.000 0.813 476 L CB 0.000 42.093 42.059 0.056 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502