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 3eas_1_B DATA FIRST_RESID 211 DATA SEQUENCE VTYEEEAVPA PVRGRLEVLS DLLYVASPDR AMVFTRTKAE TEEIAQGLLR DATA SEQUENCE LGHPAQALHG DLSQGERERV LGAFRQGEVR VLVATDVAAR GLDIPQVDLV DATA SEQUENCE VHYRLPDRAE AYQHRSGRTG RAGRGGRVVL LYGPRERRDV EALERAVGRR DATA SEQUENCE FKRVNPPTPE EVLEAKWRHL LARLARVPEK DYRLYQDFAG RLFAEGRVEV DATA SEQUENCE VAALLALLL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.973 176.094 -0.202 0.000 1.182 211 V CA 0.000 62.156 62.300 -0.240 0.000 1.235 211 V CB 0.000 31.585 31.823 -0.397 0.000 1.184 212 T N 0.762 115.233 114.554 -0.139 0.000 3.215 212 T HA 0.377 4.712 4.350 -0.025 0.000 0.271 212 T C -0.281 174.447 174.700 0.046 0.000 1.012 212 T CA -0.004 62.078 62.100 -0.031 0.000 0.899 212 T CB -0.392 68.493 68.868 0.029 0.000 1.089 212 T HN 0.807 nan 8.240 nan 0.000 0.552 213 Y N -0.138 120.189 120.300 0.045 0.000 2.570 213 Y HA 0.775 5.312 4.550 -0.023 0.000 0.345 213 Y C -0.489 175.447 175.900 0.059 0.000 1.014 213 Y CA -1.902 56.224 58.100 0.044 0.000 1.063 213 Y CB 1.262 39.742 38.460 0.035 0.000 1.272 213 Y HN 0.184 nan 8.280 nan 0.000 0.477 214 E N 0.903 121.283 120.200 0.300 0.000 2.212 214 E HA 0.561 4.896 4.350 -0.025 0.000 0.270 214 E C -1.518 175.252 176.600 0.282 0.000 0.956 214 E CA -0.961 55.565 56.400 0.211 0.000 0.825 214 E CB 2.309 32.091 29.700 0.138 0.000 1.167 214 E HN 0.802 nan 8.360 nan 0.000 0.400 215 E N 1.424 121.762 120.200 0.229 0.000 2.234 215 E HA 0.313 4.648 4.350 -0.025 0.000 0.266 215 E C -1.293 175.386 176.600 0.133 0.000 0.877 215 E CA -0.636 55.864 56.400 0.167 0.000 0.758 215 E CB 2.248 32.024 29.700 0.126 0.000 1.170 215 E HN 0.435 nan 8.360 nan 0.000 0.415 216 E N 1.317 121.570 120.200 0.089 0.000 2.224 216 E HA 0.537 4.872 4.350 -0.025 0.000 0.265 216 E C -1.220 175.459 176.600 0.132 0.000 0.878 216 E CA -1.020 55.455 56.400 0.124 0.000 0.759 216 E CB 1.991 31.759 29.700 0.113 0.000 1.164 216 E HN 0.508 nan 8.360 nan 0.000 0.414 217 A N 2.869 125.812 122.820 0.203 0.000 2.309 217 A HA 0.483 4.788 4.320 -0.025 0.000 0.290 217 A C -0.396 177.445 177.584 0.429 0.000 1.206 217 A CA -0.445 51.773 52.037 0.301 0.000 0.850 217 A CB 0.412 19.545 19.000 0.221 0.000 1.118 217 A HN 0.372 nan 8.150 nan 0.000 0.523 218 V N 5.839 125.971 119.914 0.363 0.000 2.487 218 V HA 0.408 4.513 4.120 -0.025 0.000 0.298 218 V C -2.340 173.536 176.094 -0.363 0.000 1.028 218 V CA -1.669 60.688 62.300 0.094 0.000 0.860 218 V CB 2.064 33.912 31.823 0.042 0.000 0.991 218 V HN 0.837 nan 8.190 nan 0.000 0.427 219 P HA 0.449 nan 4.420 nan 0.000 0.276 219 P C -0.798 176.212 177.300 -0.484 0.000 1.243 219 P CA 0.107 62.577 63.100 -1.050 0.000 0.768 219 P CB 1.504 32.880 31.700 -0.541 0.000 0.856 220 A N 5.273 127.834 122.820 -0.432 0.000 2.549 220 A HA 0.726 5.031 4.320 -0.025 0.000 0.297 220 A C -2.962 174.518 177.584 -0.174 0.000 1.061 220 A CA -1.738 50.160 52.037 -0.233 0.000 0.690 220 A CB 1.476 20.355 19.000 -0.202 0.000 1.287 220 A HN 0.263 nan 8.150 nan 0.000 0.402 221 P HA 0.318 nan 4.420 nan 0.000 0.292 221 P C 1.023 178.281 177.300 -0.070 0.000 1.326 221 P CA -0.185 62.871 63.100 -0.072 0.000 0.787 221 P CB 1.237 32.910 31.700 -0.046 0.000 0.903 222 V N 4.050 123.926 119.914 -0.064 0.000 2.409 222 V HA -0.345 3.760 4.120 -0.025 0.000 0.261 222 V C 2.268 178.348 176.094 -0.024 0.000 1.099 222 V CA 2.103 64.368 62.300 -0.060 0.000 1.100 222 V CB -0.843 30.966 31.823 -0.023 0.000 0.677 222 V HN 0.596 nan 8.190 nan 0.000 0.460 223 R N -0.176 120.320 120.500 -0.008 0.000 2.052 223 R HA 0.040 4.365 4.340 -0.025 0.000 0.226 223 R C 2.355 178.668 176.300 0.022 0.000 1.145 223 R CA 1.191 57.300 56.100 0.017 0.000 0.952 223 R CB -0.824 29.484 30.300 0.013 0.000 0.847 223 R HN 0.519 nan 8.270 nan 0.000 0.431 224 G N 0.793 109.595 108.800 0.004 0.000 2.882 224 G HA2 -0.165 3.780 3.960 -0.025 0.000 0.206 224 G HA3 -0.165 3.780 3.960 -0.025 0.000 0.206 224 G C 1.181 176.085 174.900 0.006 0.000 1.155 224 G CA -0.166 44.940 45.100 0.011 0.000 0.800 224 G HN 0.172 nan 8.290 nan 0.000 0.524 225 R N -0.779 119.711 120.500 -0.017 0.000 2.094 225 R HA -0.103 4.222 4.340 -0.025 0.000 0.239 225 R C 2.396 178.751 176.300 0.090 0.000 1.137 225 R CA 1.435 57.486 56.100 -0.081 0.000 0.943 225 R CB -0.335 29.800 30.300 -0.275 0.000 0.850 225 R HN 0.376 nan 8.270 nan 0.000 0.433 226 L N 1.217 122.570 121.223 0.218 0.000 2.013 226 L HA -0.199 4.126 4.340 -0.025 0.000 0.212 226 L C 1.727 178.694 176.870 0.161 0.000 1.073 226 L CA 1.985 56.973 54.840 0.246 0.000 0.753 226 L CB -0.541 41.623 42.059 0.174 0.000 0.890 226 L HN 0.107 nan 8.230 nan 0.000 0.432 227 E N -0.764 119.505 120.200 0.115 0.000 2.051 227 E HA -0.174 4.161 4.350 -0.025 0.000 0.192 227 E C 2.227 178.887 176.600 0.100 0.000 0.991 227 E CA 1.609 58.071 56.400 0.103 0.000 0.799 227 E CB -0.583 29.160 29.700 0.071 0.000 0.748 227 E HN 0.366 nan 8.360 nan 0.000 0.449 228 V N 0.890 120.842 119.914 0.065 0.000 2.252 228 V HA -0.287 3.818 4.120 -0.025 0.000 0.249 228 V C 2.319 178.455 176.094 0.070 0.000 1.056 228 V CA 1.859 64.187 62.300 0.046 0.000 1.022 228 V CB -0.632 31.188 31.823 -0.005 0.000 0.641 228 V HN 0.263 nan 8.190 nan 0.000 0.445 229 L N 0.274 121.550 121.223 0.088 0.000 1.989 229 L HA -0.182 4.143 4.340 -0.025 0.000 0.211 229 L C 2.624 179.523 176.870 0.048 0.000 1.071 229 L CA 2.567 57.456 54.840 0.082 0.000 0.749 229 L CB -0.990 41.166 42.059 0.161 0.000 0.890 229 L HN 0.328 nan 8.230 nan 0.000 0.431 230 S N -0.895 114.872 115.700 0.112 0.000 2.387 230 S HA -0.227 4.228 4.470 -0.025 0.000 0.230 230 S C 1.596 176.394 174.600 0.329 0.000 1.035 230 S CA 1.807 60.140 58.200 0.221 0.000 1.014 230 S CB -0.487 62.940 63.200 0.377 0.000 0.836 230 S HN 0.676 nan 8.310 nan 0.000 0.466 231 D N 0.539 121.088 120.400 0.248 0.000 2.162 231 D HA 0.043 4.668 4.640 -0.025 0.000 0.203 231 D C 1.894 178.298 176.300 0.174 0.000 0.967 231 D CA 0.299 54.449 54.000 0.251 0.000 0.840 231 D CB -0.420 40.469 40.800 0.149 0.000 0.972 231 D HN 0.227 nan 8.370 nan 0.000 0.482 232 L N 0.768 122.048 121.223 0.095 0.000 1.978 232 L HA -0.183 4.142 4.340 -0.025 0.000 0.218 232 L C 2.365 179.247 176.870 0.020 0.000 1.075 232 L CA 1.473 56.343 54.840 0.049 0.000 0.767 232 L CB -1.192 40.881 42.059 0.023 0.000 0.890 232 L HN 0.121 nan 8.230 nan 0.000 0.434 233 L N -2.458 118.726 121.223 -0.065 0.000 1.989 233 L HA -0.316 4.009 4.340 -0.025 0.000 0.211 233 L C 2.515 179.335 176.870 -0.083 0.000 1.071 233 L CA 1.604 56.334 54.840 -0.184 0.000 0.749 233 L CB -0.864 40.870 42.059 -0.542 0.000 0.890 233 L HN 0.214 nan 8.230 nan 0.000 0.431 234 Y N -0.734 119.634 120.300 0.114 0.000 2.114 234 Y HA -0.292 4.244 4.550 -0.023 0.000 0.282 234 Y C 2.571 178.508 175.900 0.061 0.000 1.165 234 Y CA 1.506 59.674 58.100 0.113 0.000 1.148 234 Y CB -0.509 38.022 38.460 0.118 0.000 0.972 234 Y HN -0.102 nan 8.280 nan 0.000 0.504 235 V N -0.561 119.477 119.914 0.206 0.000 2.307 235 V HA -0.325 3.780 4.120 -0.025 0.000 0.245 235 V C 2.373 178.520 176.094 0.089 0.000 1.045 235 V CA 1.875 64.256 62.300 0.135 0.000 1.024 235 V CB -1.119 30.769 31.823 0.108 0.000 0.651 235 V HN 0.478 nan 8.190 nan 0.000 0.449 236 A N -1.655 121.199 122.820 0.057 0.000 2.014 236 A HA -0.057 4.248 4.320 -0.025 0.000 0.218 236 A C 1.663 179.254 177.584 0.011 0.000 1.163 236 A CA 1.145 53.199 52.037 0.029 0.000 0.652 236 A CB -0.368 18.638 19.000 0.011 0.000 0.808 236 A HN 0.704 nan 8.150 nan 0.000 0.449 237 S N -0.224 115.475 115.700 -0.002 0.000 3.614 237 S HA -0.098 4.357 4.470 -0.025 0.000 0.360 237 S C -1.821 172.756 174.600 -0.038 0.000 1.023 237 S CA 0.478 58.665 58.200 -0.021 0.000 1.114 237 S CB -1.218 61.987 63.200 0.008 0.000 0.907 237 S HN 0.674 nan 8.310 nan 0.000 0.470 238 P HA 0.312 nan 4.420 nan 0.000 0.279 238 P C 0.768 178.022 177.300 -0.077 0.000 1.239 238 P CA -0.470 62.596 63.100 -0.057 0.000 0.789 238 P CB 0.618 32.284 31.700 -0.057 0.000 0.933 239 D N 2.082 122.432 120.400 -0.083 0.000 2.092 239 D HA -0.111 4.514 4.640 -0.025 0.000 0.193 239 D C 0.552 176.747 176.300 -0.174 0.000 0.994 239 D CA 1.525 55.456 54.000 -0.115 0.000 0.828 239 D CB 0.270 41.001 40.800 -0.115 0.000 0.963 239 D HN 0.459 nan 8.370 nan 0.000 0.450 240 R N -0.237 120.151 120.500 -0.187 0.000 2.621 240 R HA 0.709 5.034 4.340 -0.025 0.000 0.292 240 R C -0.946 175.321 176.300 -0.054 0.000 0.969 240 R CA -0.567 55.379 56.100 -0.257 0.000 0.887 240 R CB 2.670 32.672 30.300 -0.497 0.000 1.180 240 R HN -0.040 nan 8.270 nan 0.000 0.450 241 A N 3.503 126.379 122.820 0.093 0.000 2.455 241 A HA 0.622 4.927 4.320 -0.025 0.000 0.300 241 A C -0.882 176.746 177.584 0.073 0.000 1.040 241 A CA -0.723 51.352 52.037 0.064 0.000 0.697 241 A CB 1.809 20.787 19.000 -0.037 0.000 1.265 241 A HN 0.624 nan 8.150 nan 0.000 0.407 242 M N 1.989 121.545 119.600 -0.073 0.000 2.404 242 M HA 0.514 4.979 4.480 -0.025 0.000 0.338 242 M C -1.145 174.936 176.300 -0.366 0.000 1.150 242 M CA -0.709 54.401 55.300 -0.316 0.000 1.016 242 M CB 1.944 34.254 32.600 -0.484 0.000 1.672 242 M HN 0.445 nan 8.290 nan 0.000 0.448 243 V N 3.537 123.188 119.914 -0.438 0.000 2.495 243 V HA 0.485 4.590 4.120 -0.025 0.000 0.298 243 V C -0.924 174.921 176.094 -0.416 0.000 1.031 243 V CA -0.615 61.497 62.300 -0.313 0.000 0.871 243 V CB 1.604 33.306 31.823 -0.201 0.000 0.988 243 V HN 0.614 nan 8.190 nan 0.000 0.432 244 F N 2.369 122.266 119.950 -0.089 0.000 2.422 244 F HA 0.742 5.256 4.527 -0.023 0.000 0.333 244 F C 0.599 176.424 175.800 0.042 0.000 1.095 244 F CA -0.047 57.926 58.000 -0.044 0.000 1.038 244 F CB 2.212 41.178 39.000 -0.058 0.000 1.156 244 F HN 0.532 nan 8.300 nan 0.000 0.483 245 T N 1.125 115.813 114.554 0.223 0.000 2.754 245 T HA 0.293 4.628 4.350 -0.025 0.000 0.296 245 T C 0.610 175.404 174.700 0.156 0.000 1.205 245 T CA -0.570 61.641 62.100 0.185 0.000 1.009 245 T CB 1.800 70.719 68.868 0.084 0.000 1.368 245 T HN 0.688 nan 8.240 nan 0.000 0.509 246 R N 0.218 120.797 120.500 0.131 0.000 2.066 246 R HA 0.174 4.499 4.340 -0.025 0.000 0.224 246 R C 0.678 177.020 176.300 0.071 0.000 1.122 246 R CA 1.575 57.736 56.100 0.102 0.000 0.974 246 R CB -0.256 30.100 30.300 0.092 0.000 0.871 246 R HN 0.713 nan 8.270 nan 0.000 0.435 247 T N -2.010 112.575 114.554 0.052 0.000 2.912 247 T HA 0.241 4.576 4.350 -0.025 0.000 0.288 247 T C 0.516 175.216 174.700 0.000 0.000 1.030 247 T CA -0.840 61.273 62.100 0.023 0.000 1.020 247 T CB 1.997 70.873 68.868 0.014 0.000 1.056 247 T HN 0.327 nan 8.240 nan 0.000 0.480 248 K N 1.306 121.690 120.400 -0.026 0.000 2.280 248 K HA 0.080 4.385 4.320 -0.025 0.000 0.202 248 K C 2.157 178.702 176.600 -0.092 0.000 1.047 248 K CA 1.143 57.391 56.287 -0.066 0.000 0.942 248 K CB -0.518 31.875 32.500 -0.178 0.000 0.739 248 K HN 0.558 nan 8.250 nan 0.000 0.457 249 A N 2.097 124.873 122.820 -0.074 0.000 1.898 249 A HA -0.164 4.141 4.320 -0.025 0.000 0.216 249 A C 1.918 179.475 177.584 -0.044 0.000 1.181 249 A CA 1.441 53.441 52.037 -0.061 0.000 0.620 249 A CB -0.378 18.597 19.000 -0.042 0.000 0.819 249 A HN 0.476 nan 8.150 nan 0.000 0.442 250 E N -0.271 119.910 120.200 -0.032 0.000 2.051 250 E HA -0.195 4.140 4.350 -0.025 0.000 0.192 250 E C 2.222 178.767 176.600 -0.091 0.000 0.991 250 E CA 1.800 58.174 56.400 -0.044 0.000 0.799 250 E CB -0.671 29.020 29.700 -0.015 0.000 0.748 250 E HN 0.820 nan 8.360 nan 0.000 0.449 251 T N -0.169 114.340 114.554 -0.076 0.000 2.760 251 T HA -0.274 4.061 4.350 -0.025 0.000 0.269 251 T C 1.829 176.484 174.700 -0.073 0.000 1.047 251 T CA 1.777 63.825 62.100 -0.086 0.000 1.139 251 T CB -0.105 68.748 68.868 -0.026 0.000 0.855 251 T HN -0.010 nan 8.240 nan 0.000 0.471 252 E N 1.366 121.537 120.200 -0.049 0.000 2.014 252 E HA -0.009 4.326 4.350 -0.025 0.000 0.190 252 E C 2.300 178.872 176.600 -0.046 0.000 0.980 252 E CA 1.412 57.791 56.400 -0.036 0.000 0.807 252 E CB -0.339 29.340 29.700 -0.035 0.000 0.770 252 E HN 0.772 nan 8.360 nan 0.000 0.451 253 E N 0.610 120.782 120.200 -0.047 0.000 2.045 253 E HA -0.267 4.068 4.350 -0.025 0.000 0.212 253 E C 2.266 178.828 176.600 -0.063 0.000 1.039 253 E CA 1.878 58.253 56.400 -0.040 0.000 0.860 253 E CB -0.640 29.042 29.700 -0.030 0.000 0.776 253 E HN 0.300 nan 8.360 nan 0.000 0.467 254 I N 1.393 121.888 120.570 -0.125 0.000 2.185 254 I HA -0.354 3.801 4.170 -0.025 0.000 0.246 254 I C 2.680 178.722 176.117 -0.125 0.000 1.088 254 I CA 1.330 62.516 61.300 -0.190 0.000 1.347 254 I CB -0.686 37.084 38.000 -0.384 0.000 1.041 254 I HN 0.159 nan 8.210 nan 0.000 0.415 255 A N 0.298 123.055 122.820 -0.106 0.000 1.858 255 A HA -0.252 4.053 4.320 -0.025 0.000 0.216 255 A C 2.238 179.802 177.584 -0.033 0.000 1.190 255 A CA 1.708 53.702 52.037 -0.073 0.000 0.617 255 A CB -0.685 18.274 19.000 -0.068 0.000 0.827 255 A HN 0.361 nan 8.150 nan 0.000 0.443 256 Q N -0.115 119.670 119.800 -0.025 0.000 2.045 256 Q HA -0.087 4.238 4.340 -0.025 0.000 0.206 256 Q C 2.150 178.153 176.000 0.005 0.000 0.991 256 Q CA 2.015 57.813 55.803 -0.007 0.000 0.851 256 Q CB -1.075 27.659 28.738 -0.007 0.000 0.911 256 Q HN 0.655 nan 8.270 nan 0.000 0.418 257 G N 0.496 109.297 108.800 0.001 0.000 2.679 257 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.217 257 G HA3 -0.303 3.642 3.960 -0.025 0.000 0.217 257 G C 1.306 176.236 174.900 0.049 0.000 1.267 257 G CA 1.166 46.279 45.100 0.022 0.000 0.799 257 G HN 0.325 nan 8.290 nan 0.000 0.606 258 L N -0.229 121.021 121.223 0.045 0.000 2.081 258 L HA -0.138 4.187 4.340 -0.025 0.000 0.212 258 L C 2.830 179.775 176.870 0.125 0.000 1.080 258 L CA 0.717 55.627 54.840 0.117 0.000 0.754 258 L CB -0.480 41.607 42.059 0.046 0.000 0.893 258 L HN 0.248 nan 8.230 nan 0.000 0.433 259 L N 0.735 121.994 121.223 0.060 0.000 1.956 259 L HA -0.265 4.060 4.340 -0.025 0.000 0.216 259 L C 2.898 179.790 176.870 0.036 0.000 1.073 259 L CA 2.186 57.051 54.840 0.042 0.000 0.762 259 L CB -0.453 41.618 42.059 0.020 0.000 0.889 259 L HN 0.277 nan 8.230 nan 0.000 0.433 260 R N -0.674 119.846 120.500 0.034 0.000 2.152 260 R HA -0.134 4.191 4.340 -0.025 0.000 0.232 260 R C 1.988 178.309 176.300 0.036 0.000 1.117 260 R CA 1.681 57.798 56.100 0.028 0.000 0.981 260 R CB -0.966 29.349 30.300 0.026 0.000 0.870 260 R HN 0.417 nan 8.270 nan 0.000 0.451 261 L N 0.693 121.955 121.223 0.065 0.000 2.610 261 L HA 0.162 4.487 4.340 -0.025 0.000 0.232 261 L C 0.745 177.620 176.870 0.009 0.000 1.149 261 L CA 0.744 55.637 54.840 0.089 0.000 0.872 261 L CB -0.053 42.121 42.059 0.191 0.000 0.992 261 L HN 0.761 nan 8.230 nan 0.000 0.447 262 G N -0.566 108.212 108.800 -0.037 0.000 2.140 262 G HA2 -0.192 3.753 3.960 -0.025 0.000 0.211 262 G HA3 -0.192 3.753 3.960 -0.025 0.000 0.211 262 G C -0.055 174.686 174.900 -0.264 0.000 1.013 262 G CA -0.568 44.476 45.100 -0.094 0.000 0.705 262 G HN 0.396 nan 8.290 nan 0.000 0.508 263 H N -0.535 118.535 119.070 -0.001 0.000 2.524 263 H HA 0.398 4.938 4.556 -0.026 0.000 0.353 263 H C -2.552 172.748 175.328 -0.048 0.000 1.136 263 H CA -2.051 53.949 56.048 -0.080 0.000 1.193 263 H CB 2.117 31.793 29.762 -0.144 0.000 1.558 263 H HN -0.017 nan 8.280 nan 0.000 0.515 264 P HA 0.180 nan 4.420 nan 0.000 0.249 264 P C -0.784 176.537 177.300 0.036 0.000 1.737 264 P CA -0.043 63.083 63.100 0.042 0.000 1.128 264 P CB -0.229 31.489 31.700 0.030 0.000 1.942 265 A N 2.605 125.437 122.820 0.020 0.000 2.337 265 A HA 0.663 4.968 4.320 -0.025 0.000 0.329 265 A C -0.288 177.272 177.584 -0.040 0.000 1.146 265 A CA -0.437 51.588 52.037 -0.020 0.000 0.800 265 A CB 1.323 20.301 19.000 -0.037 0.000 1.220 265 A HN 0.232 nan 8.150 nan 0.000 0.472 266 Q N -0.327 119.425 119.800 -0.080 0.000 2.484 266 Q HA 0.692 5.017 4.340 -0.025 0.000 0.285 266 Q C -0.957 174.958 176.000 -0.141 0.000 1.097 266 Q CA -0.735 55.010 55.803 -0.097 0.000 0.802 266 Q CB 2.580 31.255 28.738 -0.105 0.000 1.444 266 Q HN 0.949 nan 8.270 nan 0.000 0.429 267 A N 1.481 124.230 122.820 -0.119 0.000 2.318 267 A HA 0.641 4.946 4.320 -0.025 0.000 0.324 267 A C -1.309 176.168 177.584 -0.179 0.000 1.170 267 A CA -0.494 51.477 52.037 -0.110 0.000 0.810 267 A CB 0.685 19.687 19.000 0.003 0.000 1.198 267 A HN 0.485 nan 8.150 nan 0.000 0.484 268 L N 3.967 125.069 121.223 -0.202 0.000 2.295 268 L HA 0.651 4.976 4.340 -0.025 0.000 0.281 268 L C -0.396 176.381 176.870 -0.155 0.000 1.018 268 L CA -0.035 54.650 54.840 -0.259 0.000 0.841 268 L CB 0.430 42.329 42.059 -0.267 0.000 1.218 268 L HN 0.935 nan 8.230 nan 0.000 0.424 269 H N 1.344 120.366 119.070 -0.080 0.000 2.908 269 H HA 0.712 5.261 4.556 -0.012 0.000 0.350 269 H C 0.684 175.987 175.328 -0.041 0.000 1.217 269 H CA -0.632 55.385 56.048 -0.053 0.000 1.168 269 H CB 1.021 30.756 29.762 -0.044 0.000 1.891 269 H HN 0.282 nan 8.280 nan 0.000 0.566 270 G N -0.837 108.057 108.800 0.157 0.000 2.623 270 G HA2 -0.114 3.831 3.960 -0.025 0.000 0.214 270 G HA3 -0.114 3.831 3.960 -0.025 0.000 0.214 270 G C 0.345 175.322 174.900 0.128 0.000 1.138 270 G CA 0.332 45.483 45.100 0.084 0.000 0.794 270 G HN 0.606 nan 8.290 nan 0.000 0.535 271 D N 0.459 121.042 120.400 0.304 0.000 2.219 271 D HA -0.006 4.619 4.640 -0.025 0.000 0.205 271 D C 1.440 177.869 176.300 0.216 0.000 0.970 271 D CA 0.009 54.154 54.000 0.242 0.000 0.851 271 D CB -0.086 40.795 40.800 0.135 0.000 0.943 271 D HN 0.196 nan 8.370 nan 0.000 0.488 272 L N 1.864 123.171 121.223 0.141 0.000 2.615 272 L HA -0.064 4.261 4.340 -0.025 0.000 0.284 272 L C 1.132 177.984 176.870 -0.030 0.000 1.237 272 L CA -0.095 54.692 54.840 -0.088 0.000 0.905 272 L CB 0.167 42.027 42.059 -0.332 0.000 1.149 272 L HN 0.079 nan 8.230 nan 0.000 0.499 273 S N 2.339 118.027 115.700 -0.020 0.000 2.580 273 S HA -0.034 4.421 4.470 -0.025 0.000 0.266 273 S C 0.733 175.315 174.600 -0.029 0.000 1.354 273 S CA -0.459 57.733 58.200 -0.014 0.000 1.008 273 S CB 1.318 64.512 63.200 -0.009 0.000 0.898 273 S HN 0.653 nan 8.310 nan 0.000 0.555 274 Q N 1.895 121.683 119.800 -0.020 0.000 2.045 274 Q HA -0.017 4.308 4.340 -0.025 0.000 0.206 274 Q C 2.227 178.210 176.000 -0.028 0.000 0.991 274 Q CA 2.512 58.301 55.803 -0.023 0.000 0.851 274 Q CB -1.340 27.389 28.738 -0.015 0.000 0.911 274 Q HN 0.982 nan 8.270 nan 0.000 0.418 275 G N -0.371 108.416 108.800 -0.023 0.000 2.418 275 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.217 275 G HA3 -0.261 3.684 3.960 -0.025 0.000 0.217 275 G C 1.184 176.065 174.900 -0.031 0.000 1.158 275 G CA 0.817 45.903 45.100 -0.023 0.000 0.771 275 G HN 0.460 nan 8.290 nan 0.000 0.545 276 E N -0.080 120.098 120.200 -0.037 0.000 2.038 276 E HA -0.157 4.178 4.350 -0.025 0.000 0.195 276 E C 2.458 179.014 176.600 -0.073 0.000 1.000 276 E CA 0.924 57.293 56.400 -0.051 0.000 0.803 276 E CB -0.177 29.489 29.700 -0.056 0.000 0.750 276 E HN 0.390 nan 8.360 nan 0.000 0.448 277 R N 1.358 121.806 120.500 -0.087 0.000 2.132 277 R HA -0.268 4.057 4.340 -0.025 0.000 0.233 277 R C 2.000 178.257 176.300 -0.072 0.000 1.125 277 R CA 2.346 58.386 56.100 -0.101 0.000 0.914 277 R CB -0.295 29.951 30.300 -0.089 0.000 0.845 277 R HN 0.142 nan 8.270 nan 0.000 0.431 278 E N -0.232 119.938 120.200 -0.050 0.000 2.253 278 E HA -0.261 4.074 4.350 -0.025 0.000 0.202 278 E C 2.084 178.668 176.600 -0.026 0.000 1.014 278 E CA 1.958 58.339 56.400 -0.033 0.000 0.823 278 E CB -0.152 29.533 29.700 -0.024 0.000 0.736 278 E HN 0.588 nan 8.360 nan 0.000 0.478 279 R N -0.031 120.451 120.500 -0.031 0.000 2.189 279 R HA 0.087 4.412 4.340 -0.025 0.000 0.203 279 R C 2.130 178.417 176.300 -0.023 0.000 1.012 279 R CA 0.506 56.593 56.100 -0.022 0.000 1.015 279 R CB -0.302 29.986 30.300 -0.021 0.000 0.938 279 R HN -0.021 nan 8.270 nan 0.000 0.472 280 V N 2.216 122.101 119.914 -0.048 0.000 2.490 280 V HA -0.178 3.927 4.120 -0.025 0.000 0.250 280 V C 2.371 178.445 176.094 -0.033 0.000 1.061 280 V CA 1.517 63.781 62.300 -0.060 0.000 1.064 280 V CB -0.408 31.342 31.823 -0.121 0.000 0.670 280 V HN 0.249 nan 8.190 nan 0.000 0.461 281 L N 0.027 121.232 121.223 -0.028 0.000 2.044 281 L HA -0.015 4.310 4.340 -0.025 0.000 0.205 281 L C 2.690 179.613 176.870 0.087 0.000 1.075 281 L CA 1.683 56.536 54.840 0.021 0.000 0.747 281 L CB -1.187 40.868 42.059 -0.007 0.000 0.903 281 L HN 0.443 nan 8.230 nan 0.000 0.435 282 G N -0.214 108.611 108.800 0.042 0.000 2.446 282 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.217 282 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.217 282 G C 1.778 176.706 174.900 0.046 0.000 1.168 282 G CA 0.925 46.046 45.100 0.035 0.000 0.771 282 G HN 0.465 nan 8.290 nan 0.000 0.551 283 A N 0.253 123.102 122.820 0.049 0.000 1.927 283 A HA -0.120 4.185 4.320 -0.025 0.000 0.220 283 A C 2.208 179.853 177.584 0.101 0.000 1.185 283 A CA 1.960 54.030 52.037 0.055 0.000 0.639 283 A CB -0.626 18.402 19.000 0.047 0.000 0.820 283 A HN 0.386 nan 8.150 nan 0.000 0.451 284 F N 0.479 120.397 119.950 -0.053 0.000 2.113 284 F HA -0.090 4.421 4.527 -0.027 0.000 0.297 284 F C 2.441 178.210 175.800 -0.051 0.000 1.103 284 F CA 1.646 59.611 58.000 -0.059 0.000 1.248 284 F CB -0.314 38.643 39.000 -0.072 0.000 0.999 284 F HN 0.161 nan 8.300 nan 0.000 0.475 285 R N -0.613 119.879 120.500 -0.013 0.000 2.148 285 R HA -0.146 4.179 4.340 -0.025 0.000 0.227 285 R C 2.018 178.252 176.300 -0.109 0.000 1.103 285 R CA 1.220 57.262 56.100 -0.097 0.000 0.983 285 R CB -0.394 29.894 30.300 -0.020 0.000 0.874 285 R HN 0.286 nan 8.270 nan 0.000 0.451 286 Q N -0.801 118.957 119.800 -0.069 0.000 2.049 286 Q HA 0.030 4.355 4.340 -0.025 0.000 0.198 286 Q C 1.356 177.305 176.000 -0.086 0.000 0.971 286 Q CA 1.847 57.613 55.803 -0.061 0.000 0.833 286 Q CB 0.234 28.953 28.738 -0.031 0.000 0.896 286 Q HN 0.559 nan 8.270 nan 0.000 0.434 287 G N -0.707 108.033 108.800 -0.101 0.000 2.273 287 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.162 287 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.162 287 G C 0.732 175.597 174.900 -0.057 0.000 1.006 287 G CA 0.304 45.337 45.100 -0.110 0.000 0.704 287 G HN 0.305 nan 8.290 nan 0.000 0.487 288 E N 0.201 120.385 120.200 -0.027 0.000 2.047 288 E HA 0.059 4.394 4.350 -0.025 0.000 0.191 288 E C 0.681 177.291 176.600 0.018 0.000 0.987 288 E CA 1.314 57.713 56.400 -0.002 0.000 0.799 288 E CB 0.021 29.724 29.700 0.005 0.000 0.752 288 E HN 0.291 nan 8.360 nan 0.000 0.449 289 V N 1.872 121.819 119.914 0.055 0.000 2.465 289 V HA 0.184 4.289 4.120 -0.025 0.000 0.279 289 V C 0.941 177.112 176.094 0.129 0.000 1.045 289 V CA -0.099 62.270 62.300 0.116 0.000 0.938 289 V CB 1.458 33.395 31.823 0.189 0.000 0.986 289 V HN 0.258 nan 8.190 nan 0.000 0.467 290 R N 2.840 123.399 120.500 0.099 0.000 2.373 290 R HA 0.331 4.656 4.340 -0.025 0.000 0.221 290 R C -0.680 175.724 176.300 0.173 0.000 0.893 290 R CA 0.124 56.247 56.100 0.037 0.000 1.049 290 R CB 0.983 31.265 30.300 -0.031 0.000 1.119 290 R HN 0.490 nan 8.270 nan 0.000 0.535 291 V N 2.194 122.225 119.914 0.195 0.000 2.525 291 V HA 0.321 4.426 4.120 -0.025 0.000 0.299 291 V C -1.130 174.918 176.094 -0.077 0.000 1.034 291 V CA -0.892 61.461 62.300 0.087 0.000 0.863 291 V CB 2.252 34.038 31.823 -0.063 0.000 0.999 291 V HN -0.013 nan 8.190 nan 0.000 0.423 292 L N 5.679 126.721 121.223 -0.302 0.000 2.313 292 L HA 0.719 5.044 4.340 -0.025 0.000 0.283 292 L C -0.513 176.101 176.870 -0.426 0.000 1.013 292 L CA -0.117 54.404 54.840 -0.532 0.000 0.816 292 L CB 1.954 43.390 42.059 -1.037 0.000 1.236 292 L HN 0.489 nan 8.230 nan 0.000 0.419 293 V N 4.842 124.551 119.914 -0.340 0.000 2.350 293 V HA 0.877 4.982 4.120 -0.025 0.000 0.285 293 V C 0.039 175.971 176.094 -0.271 0.000 1.014 293 V CA -0.328 61.789 62.300 -0.305 0.000 0.831 293 V CB 0.840 32.524 31.823 -0.232 0.000 1.000 293 V HN 0.892 nan 8.190 nan 0.000 0.433 294 A N 3.512 126.137 122.820 -0.324 0.000 2.479 294 A HA 0.965 5.270 4.320 -0.025 0.000 0.296 294 A C 0.054 177.597 177.584 -0.068 0.000 1.121 294 A CA -0.543 51.367 52.037 -0.212 0.000 0.743 294 A CB 1.883 20.716 19.000 -0.278 0.000 1.323 294 A HN 0.779 nan 8.150 nan 0.000 0.415 295 T N -0.982 113.589 114.554 0.028 0.000 2.907 295 T HA 0.350 4.685 4.350 -0.025 0.000 0.284 295 T C 0.179 174.981 174.700 0.171 0.000 1.004 295 T CA -0.259 61.908 62.100 0.112 0.000 1.063 295 T CB 0.998 69.916 68.868 0.084 0.000 0.992 295 T HN 0.536 nan 8.240 nan 0.000 0.483 296 D N 1.276 121.806 120.400 0.217 0.000 2.190 296 D HA -0.145 4.480 4.640 -0.025 0.000 0.200 296 D C 2.055 178.427 176.300 0.120 0.000 0.992 296 D CA 0.864 54.981 54.000 0.194 0.000 0.854 296 D CB -0.274 40.592 40.800 0.111 0.000 0.936 296 D HN 0.407 nan 8.370 nan 0.000 0.462 297 V N 2.075 122.042 119.914 0.088 0.000 2.239 297 V HA -0.179 3.926 4.120 -0.025 0.000 0.242 297 V C 2.791 178.909 176.094 0.040 0.000 1.038 297 V CA 1.676 64.008 62.300 0.054 0.000 1.002 297 V CB -1.104 30.747 31.823 0.047 0.000 0.641 297 V HN 0.186 nan 8.190 nan 0.000 0.449 298 A N 0.145 122.990 122.820 0.040 0.000 2.104 298 A HA -0.199 4.106 4.320 -0.025 0.000 0.223 298 A C 2.224 179.806 177.584 -0.004 0.000 1.164 298 A CA 2.328 54.370 52.037 0.010 0.000 0.659 298 A CB -0.691 18.309 19.000 0.001 0.000 0.808 298 A HN 0.678 nan 8.150 nan 0.000 0.465 299 A N -1.090 121.754 122.820 0.040 0.000 2.081 299 A HA 0.170 4.475 4.320 -0.025 0.000 0.214 299 A C 1.423 179.031 177.584 0.039 0.000 1.158 299 A CA 0.304 52.379 52.037 0.064 0.000 0.724 299 A CB -0.215 18.936 19.000 0.252 0.000 0.826 299 A HN 0.522 nan 8.150 nan 0.000 0.463 300 R N 0.005 120.510 120.500 0.008 0.000 2.679 300 R HA 0.390 4.715 4.340 -0.025 0.000 0.268 300 R C 0.165 176.445 176.300 -0.034 0.000 1.044 300 R CA 1.082 57.159 56.100 -0.039 0.000 1.105 300 R CB 0.016 30.279 30.300 -0.062 0.000 0.989 300 R HN 0.619 nan 8.270 nan 0.000 0.447 301 G N 2.098 110.873 108.800 -0.042 0.000 2.316 301 G HA2 -0.032 3.913 3.960 -0.025 0.000 0.468 301 G HA3 -0.032 3.913 3.960 -0.025 0.000 0.468 301 G C -0.203 174.685 174.900 -0.020 0.000 1.523 301 G CA -0.821 44.262 45.100 -0.029 0.000 0.972 301 G HN 0.568 nan 8.290 nan 0.000 0.667 302 L N 0.343 121.557 121.223 -0.015 0.000 2.529 302 L HA 0.182 4.507 4.340 -0.025 0.000 0.223 302 L C 2.078 178.948 176.870 -0.000 0.000 1.113 302 L CA 0.849 55.686 54.840 -0.006 0.000 0.861 302 L CB -0.065 41.991 42.059 -0.006 0.000 1.012 302 L HN 0.717 nan 8.230 nan 0.000 0.461 303 D N 0.151 120.549 120.400 -0.004 0.000 2.349 303 D HA -0.035 4.590 4.640 -0.025 0.000 0.224 303 D C 0.673 176.978 176.300 0.007 0.000 1.029 303 D CA 0.206 54.205 54.000 -0.001 0.000 0.879 303 D CB 0.055 40.850 40.800 -0.009 0.000 0.906 303 D HN 0.070 nan 8.370 nan 0.000 0.528 304 I N 1.778 122.353 120.570 0.009 0.000 2.371 304 I HA 0.284 4.439 4.170 -0.025 0.000 0.290 304 I C -2.064 174.083 176.117 0.049 0.000 1.028 304 I CA -2.400 58.915 61.300 0.024 0.000 1.345 304 I CB 0.421 38.428 38.000 0.012 0.000 1.407 304 I HN -0.240 nan 8.210 nan 0.000 0.501 305 P HA 0.167 nan 4.420 nan 0.000 0.272 305 P C -0.409 176.933 177.300 0.070 0.000 1.240 305 P CA -0.512 62.636 63.100 0.079 0.000 0.791 305 P CB 0.522 32.287 31.700 0.108 0.000 0.978 306 Q N 0.155 119.976 119.800 0.034 0.000 2.299 306 Q HA 0.445 4.770 4.340 -0.025 0.000 0.246 306 Q C -0.224 175.783 176.000 0.011 0.000 0.935 306 Q CA -0.413 55.403 55.803 0.022 0.000 0.887 306 Q CB 1.225 29.969 28.738 0.009 0.000 1.223 306 Q HN 0.363 nan 8.270 nan 0.000 0.439 307 V N -1.563 118.356 119.914 0.008 0.000 2.962 307 V HA 0.391 4.496 4.120 -0.025 0.000 0.313 307 V C 0.239 176.317 176.094 -0.028 0.000 1.099 307 V CA -0.800 61.495 62.300 -0.008 0.000 0.971 307 V CB 2.117 33.974 31.823 0.057 0.000 1.028 307 V HN 0.545 nan 8.190 nan 0.000 0.430 308 D N 1.271 121.646 120.400 -0.041 0.000 2.178 308 D HA 0.030 4.655 4.640 -0.025 0.000 0.201 308 D C 0.302 176.584 176.300 -0.030 0.000 0.980 308 D CA 2.025 56.005 54.000 -0.034 0.000 0.842 308 D CB 0.156 40.931 40.800 -0.042 0.000 0.948 308 D HN 0.510 nan 8.370 nan 0.000 0.472 309 L N 0.096 121.298 121.223 -0.036 0.000 2.505 309 L HA 0.358 4.683 4.340 -0.025 0.000 0.266 309 L C -1.454 175.385 176.870 -0.052 0.000 0.954 309 L CA -0.715 54.101 54.840 -0.041 0.000 0.852 309 L CB 2.454 44.492 42.059 -0.034 0.000 1.282 309 L HN -0.352 nan 8.230 nan 0.000 0.403 310 V N 5.556 125.425 119.914 -0.075 0.000 2.398 310 V HA 0.638 4.743 4.120 -0.025 0.000 0.286 310 V C -0.585 175.451 176.094 -0.097 0.000 1.026 310 V CA -0.484 61.764 62.300 -0.087 0.000 0.868 310 V CB 1.926 33.667 31.823 -0.136 0.000 0.982 310 V HN 0.557 nan 8.190 nan 0.000 0.443 311 V N 4.999 124.864 119.914 -0.081 0.000 2.444 311 V HA 0.415 4.520 4.120 -0.025 0.000 0.294 311 V C -0.333 175.754 176.094 -0.013 0.000 1.022 311 V CA -0.812 61.474 62.300 -0.024 0.000 0.850 311 V CB 1.631 33.471 31.823 0.029 0.000 0.992 311 V HN 0.812 nan 8.190 nan 0.000 0.426 312 H N 5.239 124.410 119.070 0.168 0.000 2.969 312 H HA 0.139 4.681 4.556 -0.024 0.000 0.269 312 H C 0.234 175.683 175.328 0.202 0.000 1.223 312 H CA -0.028 56.139 56.048 0.198 0.000 1.400 312 H CB 0.905 30.747 29.762 0.134 0.000 1.500 312 H HN 0.741 nan 8.280 nan 0.000 0.486 313 Y N 3.511 123.909 120.300 0.163 0.000 2.060 313 Y HA -0.155 4.382 4.550 -0.022 0.000 0.276 313 Y C 1.271 177.241 175.900 0.116 0.000 1.127 313 Y CA 1.475 59.638 58.100 0.106 0.000 1.104 313 Y CB 0.337 38.837 38.460 0.066 0.000 0.983 313 Y HN 0.341 nan 8.280 nan 0.000 0.483 314 R N 0.608 121.277 120.500 0.281 0.000 2.543 314 R HA 0.299 4.624 4.340 -0.025 0.000 0.268 314 R C -0.583 175.829 176.300 0.186 0.000 1.067 314 R CA -0.556 55.643 56.100 0.164 0.000 1.142 314 R CB 0.313 30.721 30.300 0.179 0.000 1.110 314 R HN 0.281 nan 8.270 nan 0.000 0.549 315 L N 2.498 123.801 121.223 0.132 0.000 2.399 315 L HA 0.332 4.657 4.340 -0.025 0.000 0.266 315 L C -1.816 175.117 176.870 0.105 0.000 1.114 315 L CA -1.970 52.939 54.840 0.114 0.000 0.804 315 L CB 0.757 42.860 42.059 0.072 0.000 1.146 315 L HN 0.246 nan 8.230 nan 0.000 0.451 316 P HA 0.145 nan 4.420 nan 0.000 0.282 316 P C -0.628 176.699 177.300 0.044 0.000 1.262 316 P CA -0.518 62.627 63.100 0.075 0.000 0.773 316 P CB 0.687 32.436 31.700 0.082 0.000 0.879 317 D N 2.295 122.720 120.400 0.041 0.000 2.077 317 D HA -0.160 4.465 4.640 -0.025 0.000 0.193 317 D C 0.874 177.181 176.300 0.011 0.000 0.989 317 D CA 1.137 55.152 54.000 0.024 0.000 0.831 317 D CB -0.127 40.689 40.800 0.027 0.000 0.979 317 D HN 0.316 nan 8.370 nan 0.000 0.449 318 R N 0.070 120.580 120.500 0.017 0.000 2.758 318 R HA 0.578 4.903 4.340 -0.025 0.000 0.265 318 R C 0.801 177.108 176.300 0.013 0.000 1.016 318 R CA -0.219 55.884 56.100 0.006 0.000 1.040 318 R CB 1.353 31.657 30.300 0.007 0.000 1.152 318 R HN 0.127 nan 8.270 nan 0.000 0.503 319 A N 1.688 124.508 122.820 0.001 0.000 1.972 319 A HA -0.165 4.140 4.320 -0.025 0.000 0.219 319 A C 1.764 179.366 177.584 0.030 0.000 1.169 319 A CA 1.592 53.640 52.037 0.019 0.000 0.635 319 A CB -0.485 18.511 19.000 -0.007 0.000 0.810 319 A HN 0.851 nan 8.150 nan 0.000 0.446 320 E N 0.275 120.449 120.200 -0.043 0.000 2.106 320 E HA -0.014 4.321 4.350 -0.025 0.000 0.192 320 E C 2.108 178.555 176.600 -0.255 0.000 0.984 320 E CA 1.274 57.563 56.400 -0.186 0.000 0.806 320 E CB -0.544 29.049 29.700 -0.178 0.000 0.750 320 E HN 0.461 nan 8.360 nan 0.000 0.458 321 A N -0.093 122.686 122.820 -0.068 0.000 1.908 321 A HA -0.238 4.067 4.320 -0.025 0.000 0.218 321 A C 2.237 179.795 177.584 -0.044 0.000 1.181 321 A CA 1.738 53.765 52.037 -0.016 0.000 0.627 321 A CB -1.149 17.868 19.000 0.027 0.000 0.818 321 A HN 0.488 nan 8.150 nan 0.000 0.445 322 Y N 0.114 120.350 120.300 -0.106 0.000 2.114 322 Y HA -0.305 4.231 4.550 -0.023 0.000 0.282 322 Y C 2.541 178.408 175.900 -0.055 0.000 1.165 322 Y CA 2.611 60.656 58.100 -0.092 0.000 1.148 322 Y CB -0.330 38.077 38.460 -0.089 0.000 0.972 322 Y HN 0.381 nan 8.280 nan 0.000 0.504 323 Q N -1.160 118.592 119.800 -0.079 0.000 2.137 323 Q HA -0.076 4.249 4.340 -0.025 0.000 0.198 323 Q C 2.026 177.955 176.000 -0.117 0.000 0.960 323 Q CA 1.833 57.571 55.803 -0.109 0.000 0.847 323 Q CB -0.266 28.456 28.738 -0.027 0.000 0.915 323 Q HN 0.733 nan 8.270 nan 0.000 0.448 324 H N -1.164 117.848 119.070 -0.097 0.000 2.357 324 H HA -0.001 4.541 4.556 -0.023 0.000 0.301 324 H C 2.012 177.220 175.328 -0.199 0.000 1.082 324 H CA 0.986 56.973 56.048 -0.103 0.000 1.342 324 H CB 0.262 29.980 29.762 -0.073 0.000 1.389 324 H HN 0.087 nan 8.280 nan 0.000 0.511 325 R N 0.174 120.518 120.500 -0.260 0.000 2.070 325 R HA -0.101 4.224 4.340 -0.025 0.000 0.233 325 R C 2.540 178.600 176.300 -0.401 0.000 1.137 325 R CA 1.576 57.261 56.100 -0.691 0.000 0.945 325 R CB -0.257 29.444 30.300 -0.999 0.000 0.845 325 R HN 0.149 nan 8.270 nan 0.000 0.430 326 S N -0.235 115.213 115.700 -0.420 0.000 2.423 326 S HA -0.068 4.387 4.470 -0.025 0.000 0.231 326 S C 1.842 176.216 174.600 -0.376 0.000 1.014 326 S CA 1.071 58.991 58.200 -0.467 0.000 0.965 326 S CB -0.120 62.688 63.200 -0.653 0.000 0.785 326 S HN 0.609 nan 8.310 nan 0.000 0.495 327 G N 1.725 110.421 108.800 -0.174 0.000 2.448 327 G HA2 -0.176 3.769 3.960 -0.025 0.000 0.219 327 G HA3 -0.176 3.769 3.960 -0.025 0.000 0.219 327 G C 1.413 176.275 174.900 -0.064 0.000 1.127 327 G CA 0.245 45.303 45.100 -0.070 0.000 0.766 327 G HN 0.287 nan 8.290 nan 0.000 0.552 328 R N 0.178 120.651 120.500 -0.045 0.000 2.341 328 R HA 0.013 4.338 4.340 -0.025 0.000 0.213 328 R C 1.141 177.423 176.300 -0.031 0.000 1.082 328 R CA 0.248 56.350 56.100 0.004 0.000 1.017 328 R CB -1.102 29.246 30.300 0.080 0.000 0.860 328 R HN 0.340 nan 8.270 nan 0.000 0.473 329 T N -0.753 113.730 114.554 -0.117 0.000 2.922 329 T HA 0.488 4.823 4.350 -0.025 0.000 0.285 329 T C 0.006 174.660 174.700 -0.077 0.000 1.005 329 T CA 0.347 62.373 62.100 -0.124 0.000 1.061 329 T CB 1.080 69.814 68.868 -0.222 0.000 1.007 329 T HN 0.469 nan 8.240 nan 0.000 0.502 330 G N 3.651 112.439 108.800 -0.019 0.000 2.662 330 G HA2 -0.111 3.834 3.960 -0.025 0.000 0.558 330 G HA3 -0.111 3.834 3.960 -0.025 0.000 0.558 330 G C 0.188 175.102 174.900 0.023 0.000 1.081 330 G CA -0.605 44.514 45.100 0.033 0.000 1.261 330 G HN 0.763 nan 8.290 nan 0.000 0.559 331 R N 0.287 120.795 120.500 0.014 0.000 2.391 331 R HA 0.309 4.634 4.340 -0.025 0.000 0.225 331 R C 1.788 178.095 176.300 0.012 0.000 1.079 331 R CA 0.978 57.081 56.100 0.004 0.000 1.147 331 R CB 0.124 30.417 30.300 -0.011 0.000 1.103 331 R HN 0.882 nan 8.270 nan 0.000 0.499 332 A N -1.688 121.146 122.820 0.024 0.000 2.480 332 A HA 0.331 4.636 4.320 -0.025 0.000 0.191 332 A C 1.177 178.782 177.584 0.035 0.000 1.503 332 A CA 0.492 52.545 52.037 0.026 0.000 1.110 332 A CB 0.769 19.785 19.000 0.026 0.000 1.401 332 A HN 0.292 nan 8.150 nan 0.000 0.533 333 G N -0.397 108.432 108.800 0.049 0.000 2.194 333 G HA2 -0.190 3.755 3.960 -0.025 0.000 0.236 333 G HA3 -0.190 3.755 3.960 -0.025 0.000 0.236 333 G C 0.103 175.051 174.900 0.079 0.000 0.987 333 G CA 0.178 45.316 45.100 0.064 0.000 0.635 333 G HN 0.623 nan 8.290 nan 0.000 0.520 334 R N -0.165 120.378 120.500 0.071 0.000 2.518 334 R HA 0.572 4.897 4.340 -0.025 0.000 0.296 334 R C 0.127 176.471 176.300 0.072 0.000 1.080 334 R CA -0.021 56.122 56.100 0.071 0.000 0.922 334 R CB 1.567 31.895 30.300 0.046 0.000 1.184 334 R HN 1.649 nan 8.270 nan 0.000 0.445 335 G N 0.622 109.483 108.800 0.101 0.000 2.576 335 G HA2 0.322 4.267 3.960 -0.025 0.000 0.686 335 G HA3 0.322 4.267 3.960 -0.025 0.000 0.686 335 G C -0.523 174.450 174.900 0.122 0.000 1.242 335 G CA -0.449 44.708 45.100 0.095 0.000 0.819 335 G HN 0.952 nan 8.290 nan 0.000 0.655 336 G N -0.489 108.383 108.800 0.120 0.000 2.306 336 G HA2 0.581 4.526 3.960 -0.025 0.000 0.340 336 G HA3 0.581 4.526 3.960 -0.025 0.000 0.340 336 G C -0.862 174.102 174.900 0.108 0.000 1.630 336 G CA 0.144 45.295 45.100 0.085 0.000 0.937 336 G HN 1.315 nan 8.290 nan 0.000 0.693 337 R N 0.513 121.033 120.500 0.034 0.000 2.562 337 R HA 0.787 5.112 4.340 -0.025 0.000 0.298 337 R C -0.806 175.483 176.300 -0.018 0.000 0.961 337 R CA -0.654 55.475 56.100 0.049 0.000 0.881 337 R CB 2.018 32.347 30.300 0.048 0.000 1.159 337 R HN 0.521 nan 8.270 nan 0.000 0.450 338 V N 4.809 124.733 119.914 0.017 0.000 2.555 338 V HA 0.511 4.616 4.120 -0.025 0.000 0.302 338 V C -0.812 175.316 176.094 0.057 0.000 1.038 338 V CA -0.711 61.579 62.300 -0.017 0.000 0.887 338 V CB 2.009 33.803 31.823 -0.050 0.000 0.991 338 V HN 0.534 nan 8.190 nan 0.000 0.434 339 V N 5.989 125.953 119.914 0.083 0.000 2.577 339 V HA 0.519 4.624 4.120 -0.025 0.000 0.303 339 V C -0.797 175.417 176.094 0.200 0.000 1.042 339 V CA -0.559 61.808 62.300 0.111 0.000 0.872 339 V CB 1.864 33.734 31.823 0.079 0.000 0.998 339 V HN 0.645 nan 8.190 nan 0.000 0.423 340 L N 5.636 126.963 121.223 0.174 0.000 2.295 340 L HA 0.560 4.885 4.340 -0.025 0.000 0.285 340 L C -0.320 176.673 176.870 0.205 0.000 1.035 340 L CA -0.102 54.862 54.840 0.205 0.000 0.806 340 L CB 1.354 43.469 42.059 0.093 0.000 1.214 340 L HN 0.401 nan 8.230 nan 0.000 0.426 341 L N 4.447 125.766 121.223 0.160 0.000 2.257 341 L HA 0.419 4.744 4.340 -0.025 0.000 0.290 341 L C -0.863 176.070 176.870 0.104 0.000 1.044 341 L CA -0.743 54.128 54.840 0.052 0.000 0.810 341 L CB 0.387 42.403 42.059 -0.073 0.000 1.193 341 L HN 0.545 nan 8.230 nan 0.000 0.425 342 Y N 1.181 121.475 120.300 -0.011 0.000 2.429 342 Y HA 0.831 5.366 4.550 -0.025 0.000 0.342 342 Y C 0.384 176.270 175.900 -0.024 0.000 1.004 342 Y CA -1.293 56.801 58.100 -0.011 0.000 1.075 342 Y CB 1.019 39.486 38.460 0.011 0.000 1.214 342 Y HN 0.499 nan 8.280 nan 0.000 0.455 343 G N 1.962 110.808 108.800 0.076 0.000 2.562 343 G HA2 0.401 4.346 3.960 -0.025 0.000 0.275 343 G HA3 0.401 4.346 3.960 -0.025 0.000 0.275 343 G C -2.105 172.847 174.900 0.087 0.000 1.196 343 G CA -1.912 43.197 45.100 0.015 0.000 0.908 343 G HN 0.523 nan 8.290 nan 0.000 0.524 344 P HA -0.070 nan 4.420 nan 0.000 0.219 344 P C 1.625 178.974 177.300 0.081 0.000 1.146 344 P CA 1.132 64.268 63.100 0.061 0.000 0.808 344 P CB 0.218 31.933 31.700 0.024 0.000 0.779 345 R N -0.850 119.690 120.500 0.066 0.000 2.225 345 R HA 0.118 4.443 4.340 -0.025 0.000 0.194 345 R C 1.774 178.108 176.300 0.057 0.000 0.957 345 R CA 0.209 56.340 56.100 0.052 0.000 1.042 345 R CB -0.207 30.113 30.300 0.033 0.000 1.004 345 R HN 0.268 nan 8.270 nan 0.000 0.509 346 E N 1.647 121.896 120.200 0.082 0.000 2.510 346 E HA -0.169 4.166 4.350 -0.025 0.000 0.202 346 E C 1.453 178.085 176.600 0.053 0.000 1.072 346 E CA 0.469 56.915 56.400 0.076 0.000 0.883 346 E CB -0.050 29.714 29.700 0.105 0.000 0.818 346 E HN 0.359 nan 8.360 nan 0.000 0.548 347 R N 0.881 121.414 120.500 0.055 0.000 2.103 347 R HA -0.184 4.141 4.340 -0.025 0.000 0.242 347 R C 2.183 178.434 176.300 -0.082 0.000 1.142 347 R CA 1.337 57.407 56.100 -0.052 0.000 0.960 347 R CB -0.535 29.760 30.300 -0.009 0.000 0.858 347 R HN 0.039 nan 8.270 nan 0.000 0.439 348 R N 0.916 121.393 120.500 -0.039 0.000 2.120 348 R HA -0.120 4.205 4.340 -0.025 0.000 0.234 348 R C 1.495 177.764 176.300 -0.051 0.000 1.123 348 R CA 1.943 58.016 56.100 -0.045 0.000 0.975 348 R CB -0.069 30.216 30.300 -0.025 0.000 0.866 348 R HN 0.297 nan 8.270 nan 0.000 0.446 349 D N -0.505 119.874 120.400 -0.035 0.000 2.117 349 D HA -0.133 4.492 4.640 -0.025 0.000 0.197 349 D C 1.876 178.143 176.300 -0.056 0.000 0.987 349 D CA 1.165 55.147 54.000 -0.031 0.000 0.829 349 D CB -0.240 40.559 40.800 -0.001 0.000 0.961 349 D HN 0.096 nan 8.370 nan 0.000 0.460 350 V N 1.284 121.149 119.914 -0.082 0.000 2.307 350 V HA -0.230 3.875 4.120 -0.025 0.000 0.245 350 V C 2.265 178.273 176.094 -0.142 0.000 1.045 350 V CA 1.668 63.902 62.300 -0.109 0.000 1.024 350 V CB -0.661 31.024 31.823 -0.229 0.000 0.651 350 V HN 0.155 nan 8.190 nan 0.000 0.449 351 E N 0.802 120.909 120.200 -0.154 0.000 2.070 351 E HA -0.250 4.085 4.350 -0.025 0.000 0.197 351 E C 2.335 178.843 176.600 -0.154 0.000 1.004 351 E CA 1.535 57.839 56.400 -0.161 0.000 0.805 351 E CB -0.474 29.151 29.700 -0.124 0.000 0.744 351 E HN 0.599 nan 8.360 nan 0.000 0.451 352 A N 1.249 124.000 122.820 -0.115 0.000 1.883 352 A HA -0.211 4.094 4.320 -0.025 0.000 0.217 352 A C 2.221 179.733 177.584 -0.121 0.000 1.186 352 A CA 1.249 53.225 52.037 -0.100 0.000 0.624 352 A CB -0.795 18.164 19.000 -0.069 0.000 0.822 352 A HN 0.194 nan 8.150 nan 0.000 0.444 353 L N -0.715 120.433 121.223 -0.125 0.000 1.970 353 L HA -0.259 4.066 4.340 -0.025 0.000 0.212 353 L C 2.702 179.426 176.870 -0.244 0.000 1.071 353 L CA 2.083 56.833 54.840 -0.150 0.000 0.751 353 L CB -0.582 41.407 42.059 -0.116 0.000 0.889 353 L HN 0.521 nan 8.230 nan 0.000 0.432 354 E N -0.757 119.221 120.200 -0.371 0.000 2.136 354 E HA -0.349 3.986 4.350 -0.025 0.000 0.202 354 E C 2.123 178.520 176.600 -0.338 0.000 1.019 354 E CA 1.621 57.677 56.400 -0.573 0.000 0.819 354 E CB -0.113 29.210 29.700 -0.628 0.000 0.739 354 E HN 0.259 nan 8.360 nan 0.000 0.458 355 R N 0.663 121.025 120.500 -0.230 0.000 2.096 355 R HA -0.194 4.131 4.340 -0.025 0.000 0.229 355 R C 2.197 178.415 176.300 -0.136 0.000 1.134 355 R CA 1.878 57.883 56.100 -0.159 0.000 0.917 355 R CB -0.891 29.337 30.300 -0.119 0.000 0.832 355 R HN 0.190 nan 8.270 nan 0.000 0.430 356 A N -0.306 122.442 122.820 -0.119 0.000 1.882 356 A HA -0.251 4.054 4.320 -0.025 0.000 0.220 356 A C 2.309 179.840 177.584 -0.088 0.000 1.253 356 A CA 2.602 54.585 52.037 -0.090 0.000 0.664 356 A CB -1.290 17.662 19.000 -0.081 0.000 0.838 356 A HN 0.257 nan 8.150 nan 0.000 0.460 357 V N -0.564 119.275 119.914 -0.124 0.000 2.913 357 V HA 0.144 4.249 4.120 -0.025 0.000 0.260 357 V C 1.833 177.881 176.094 -0.076 0.000 1.098 357 V CA 1.138 63.390 62.300 -0.080 0.000 1.121 357 V CB -1.656 30.097 31.823 -0.117 0.000 0.714 357 V HN 1.512 nan 8.190 nan 0.000 0.487 358 G N 0.791 109.513 108.800 -0.131 0.000 2.246 358 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.273 358 G HA3 -0.287 3.658 3.960 -0.025 0.000 0.273 358 G C 0.074 174.897 174.900 -0.129 0.000 1.055 358 G CA 0.496 45.527 45.100 -0.114 0.000 0.851 358 G HN 0.541 nan 8.290 nan 0.000 0.500 359 R N -1.213 119.149 120.500 -0.230 0.000 2.643 359 R HA 0.445 4.770 4.340 -0.025 0.000 0.269 359 R C -0.474 175.524 176.300 -0.504 0.000 1.037 359 R CA -1.069 54.884 56.100 -0.245 0.000 0.894 359 R CB 1.197 31.455 30.300 -0.069 0.000 1.238 359 R HN 0.129 nan 8.270 nan 0.000 0.459 360 R N 2.703 123.008 120.500 -0.324 0.000 2.229 360 R HA 0.318 4.643 4.340 -0.025 0.000 0.328 360 R C -0.594 175.608 176.300 -0.163 0.000 1.009 360 R CA -0.144 55.758 56.100 -0.330 0.000 0.864 360 R CB 0.567 30.774 30.300 -0.156 0.000 1.085 360 R HN 0.421 nan 8.270 nan 0.000 0.453 361 F N 1.521 121.445 119.950 -0.043 0.000 2.371 361 F HA 0.321 4.833 4.527 -0.024 0.000 0.329 361 F C 1.344 177.148 175.800 0.006 0.000 1.107 361 F CA -0.713 57.285 58.000 -0.002 0.000 1.137 361 F CB 1.183 40.178 39.000 -0.009 0.000 1.214 361 F HN 0.091 nan 8.300 nan 0.000 0.536 362 K N 1.427 121.977 120.400 0.250 0.000 2.249 362 K HA 0.272 4.577 4.320 -0.025 0.000 0.280 362 K C -0.608 176.086 176.600 0.156 0.000 1.033 362 K CA -0.752 55.626 56.287 0.152 0.000 0.946 362 K CB 0.688 33.266 32.500 0.130 0.000 1.005 362 K HN 0.438 nan 8.250 nan 0.000 0.469 363 R N 2.519 123.093 120.500 0.123 0.000 2.230 363 R HA 0.274 4.599 4.340 -0.025 0.000 0.337 363 R C -1.051 175.332 176.300 0.140 0.000 1.063 363 R CA -0.474 55.717 56.100 0.150 0.000 0.935 363 R CB 0.863 31.233 30.300 0.117 0.000 1.121 363 R HN 0.231 nan 8.270 nan 0.000 0.486 364 V N 3.078 123.083 119.914 0.152 0.000 2.628 364 V HA 0.406 4.511 4.120 -0.025 0.000 0.306 364 V C 0.217 176.363 176.094 0.087 0.000 1.045 364 V CA -1.196 61.167 62.300 0.106 0.000 0.905 364 V CB 2.104 33.984 31.823 0.095 0.000 0.997 364 V HN 0.578 nan 8.190 nan 0.000 0.436 365 N N 3.263 121.999 118.700 0.060 0.000 2.444 365 N HA 0.386 5.111 4.740 -0.025 0.000 0.255 365 N C -2.364 173.160 175.510 0.022 0.000 1.255 365 N CA -1.183 51.887 53.050 0.033 0.000 0.933 365 N CB 0.434 38.939 38.487 0.030 0.000 1.143 365 N HN 0.434 nan 8.380 nan 0.000 0.453 366 P HA 0.218 nan 4.420 nan 0.000 0.271 366 P C -2.451 174.862 177.300 0.022 0.000 1.244 366 P CA -0.727 62.376 63.100 0.005 0.000 0.793 366 P CB -0.349 31.343 31.700 -0.014 0.000 0.984 367 P HA 0.094 nan 4.420 nan 0.000 0.276 367 P C -0.118 177.203 177.300 0.035 0.000 1.235 367 P CA -0.101 63.025 63.100 0.043 0.000 0.772 367 P CB -0.056 31.682 31.700 0.062 0.000 0.871 368 T N 1.411 115.984 114.554 0.031 0.000 2.898 368 T HA 0.159 4.494 4.350 -0.025 0.000 0.301 368 T C -1.726 172.988 174.700 0.024 0.000 1.049 368 T CA -1.433 60.681 62.100 0.023 0.000 1.095 368 T CB 0.178 69.056 68.868 0.018 0.000 0.976 368 T HN 0.127 nan 8.240 nan 0.000 0.539 369 P HA -0.160 nan 4.420 nan 0.000 0.216 369 P C 1.551 178.857 177.300 0.011 0.000 1.150 369 P CA 1.195 64.302 63.100 0.012 0.000 0.843 369 P CB 0.049 31.752 31.700 0.004 0.000 0.787 370 E N -0.587 119.617 120.200 0.008 0.000 2.358 370 E HA -0.118 4.217 4.350 -0.025 0.000 0.195 370 E C 1.494 178.106 176.600 0.020 0.000 1.010 370 E CA 0.779 57.181 56.400 0.004 0.000 0.856 370 E CB -0.773 28.921 29.700 -0.010 0.000 0.795 370 E HN 0.341 nan 8.360 nan 0.000 0.504 371 E N 1.516 121.734 120.200 0.031 0.000 2.031 371 E HA -0.118 4.217 4.350 -0.025 0.000 0.193 371 E C 2.463 179.103 176.600 0.066 0.000 0.994 371 E CA 1.300 57.730 56.400 0.049 0.000 0.800 371 E CB -0.404 29.327 29.700 0.051 0.000 0.752 371 E HN 0.171 nan 8.360 nan 0.000 0.447 372 V N 2.093 122.042 119.914 0.060 0.000 2.255 372 V HA -0.261 3.844 4.120 -0.025 0.000 0.247 372 V C 2.718 178.846 176.094 0.057 0.000 1.051 372 V CA 1.570 63.908 62.300 0.062 0.000 1.018 372 V CB -0.778 31.066 31.823 0.034 0.000 0.641 372 V HN 0.171 nan 8.190 nan 0.000 0.445 373 L N -0.224 121.022 121.223 0.038 0.000 2.064 373 L HA -0.257 4.068 4.340 -0.025 0.000 0.216 373 L C 2.856 179.787 176.870 0.102 0.000 1.077 373 L CA 1.712 56.579 54.840 0.046 0.000 0.766 373 L CB -0.575 41.491 42.059 0.011 0.000 0.890 373 L HN 0.389 nan 8.230 nan 0.000 0.435 374 E N -0.446 119.811 120.200 0.095 0.000 2.077 374 E HA -0.195 4.140 4.350 -0.025 0.000 0.193 374 E C 2.217 178.959 176.600 0.237 0.000 0.989 374 E CA 1.346 57.837 56.400 0.152 0.000 0.800 374 E CB -0.161 29.601 29.700 0.103 0.000 0.746 374 E HN 0.537 nan 8.360 nan 0.000 0.452 375 A N 1.725 124.649 122.820 0.173 0.000 1.873 375 A HA -0.179 4.126 4.320 -0.025 0.000 0.215 375 A C 2.078 179.777 177.584 0.193 0.000 1.186 375 A CA 1.449 53.590 52.037 0.174 0.000 0.616 375 A CB -0.341 18.754 19.000 0.159 0.000 0.823 375 A HN 0.107 nan 8.150 nan 0.000 0.442 376 K N -0.937 119.564 120.400 0.168 0.000 2.059 376 K HA -0.228 4.077 4.320 -0.025 0.000 0.212 376 K C 1.985 178.711 176.600 0.210 0.000 1.050 376 K CA 1.750 58.137 56.287 0.167 0.000 0.927 376 K CB -0.383 32.170 32.500 0.088 0.000 0.714 376 K HN 0.865 nan 8.250 nan 0.000 0.447 377 W N 2.342 123.668 121.300 0.043 0.000 2.374 377 W HA -0.156 4.489 4.660 -0.025 0.000 0.288 377 W C 1.477 178.019 176.519 0.038 0.000 1.218 377 W CA 1.118 58.478 57.345 0.025 0.000 1.245 377 W CB -0.148 29.321 29.460 0.014 0.000 1.126 377 W HN 0.026 nan 8.180 nan 0.000 0.545 378 R N -0.664 119.834 120.500 -0.003 0.000 2.066 378 R HA -0.197 4.128 4.340 -0.025 0.000 0.232 378 R C 2.329 178.586 176.300 -0.072 0.000 1.131 378 R CA 1.824 57.856 56.100 -0.114 0.000 0.955 378 R CB -1.119 29.219 30.300 0.064 0.000 0.851 378 R HN 0.148 nan 8.270 nan 0.000 0.432 379 H N 1.057 120.093 119.070 -0.057 0.000 2.353 379 H HA -0.169 4.372 4.556 -0.025 0.000 0.298 379 H C 1.780 177.048 175.328 -0.099 0.000 1.103 379 H CA 1.750 57.774 56.048 -0.040 0.000 1.293 379 H CB -0.247 29.530 29.762 0.025 0.000 1.372 379 H HN 0.084 nan 8.280 nan 0.000 0.501 380 L N -0.085 120.983 121.223 -0.259 0.000 2.141 380 L HA -0.052 4.273 4.340 -0.025 0.000 0.209 380 L C 2.127 178.779 176.870 -0.363 0.000 1.094 380 L CA 1.265 55.898 54.840 -0.345 0.000 0.763 380 L CB -0.425 41.494 42.059 -0.233 0.000 0.908 380 L HN 0.353 nan 8.230 nan 0.000 0.437 381 L N -0.963 119.989 121.223 -0.451 0.000 2.275 381 L HA -0.093 4.232 4.340 -0.025 0.000 0.215 381 L C 2.610 179.335 176.870 -0.242 0.000 1.119 381 L CA 0.762 55.357 54.840 -0.408 0.000 0.790 381 L CB -1.011 40.749 42.059 -0.498 0.000 0.919 381 L HN 0.336 nan 8.230 nan 0.000 0.443 382 A N 0.504 123.203 122.820 -0.201 0.000 1.873 382 A HA -0.190 4.115 4.320 -0.025 0.000 0.215 382 A C 2.424 179.938 177.584 -0.116 0.000 1.186 382 A CA 1.281 53.251 52.037 -0.111 0.000 0.616 382 A CB -0.417 18.571 19.000 -0.020 0.000 0.823 382 A HN 0.275 nan 8.150 nan 0.000 0.442 383 R N -0.367 120.019 120.500 -0.190 0.000 2.115 383 R HA -0.167 4.158 4.340 -0.025 0.000 0.239 383 R C 2.100 178.335 176.300 -0.107 0.000 1.133 383 R CA 1.882 57.889 56.100 -0.155 0.000 0.935 383 R CB -0.798 29.377 30.300 -0.208 0.000 0.853 383 R HN 0.556 nan 8.270 nan 0.000 0.433 384 L N 0.182 121.325 121.223 -0.133 0.000 2.129 384 L HA -0.216 4.109 4.340 -0.025 0.000 0.212 384 L C 2.714 179.544 176.870 -0.067 0.000 1.087 384 L CA 1.280 56.057 54.840 -0.105 0.000 0.757 384 L CB -0.856 41.115 42.059 -0.147 0.000 0.896 384 L HN 0.308 nan 8.230 nan 0.000 0.434 385 A N 0.671 123.448 122.820 -0.072 0.000 1.865 385 A HA -0.225 4.080 4.320 -0.025 0.000 0.217 385 A C 2.422 180.005 177.584 -0.002 0.000 1.191 385 A CA 1.716 53.730 52.037 -0.039 0.000 0.623 385 A CB -0.480 18.493 19.000 -0.044 0.000 0.826 385 A HN 0.347 nan 8.150 nan 0.000 0.444 386 R N -0.415 120.081 120.500 -0.008 0.000 2.097 386 R HA -0.058 4.267 4.340 -0.025 0.000 0.236 386 R C 0.534 176.856 176.300 0.037 0.000 1.135 386 R CA 1.012 57.117 56.100 0.009 0.000 0.934 386 R CB -1.082 29.216 30.300 -0.003 0.000 0.846 386 R HN 0.323 nan 8.270 nan 0.000 0.431 387 V N 4.365 124.307 119.914 0.045 0.000 2.644 387 V HA -0.063 4.042 4.120 -0.025 0.000 0.303 387 V C -1.784 174.416 176.094 0.177 0.000 1.058 387 V CA -0.271 62.088 62.300 0.099 0.000 1.228 387 V CB -0.233 31.663 31.823 0.120 0.000 0.861 387 V HN 0.267 nan 8.190 nan 0.000 0.484 388 P HA 0.265 nan 4.420 nan 0.000 0.290 388 P C 0.663 177.798 177.300 -0.274 0.000 1.283 388 P CA -0.702 62.408 63.100 0.017 0.000 0.869 388 P CB 1.416 33.101 31.700 -0.025 0.000 1.100 389 E N 2.164 122.058 120.200 -0.510 0.000 2.136 389 E HA -0.296 4.039 4.350 -0.025 0.000 0.202 389 E C 1.626 177.795 176.600 -0.717 0.000 1.019 389 E CA 1.781 57.451 56.400 -1.218 0.000 0.819 389 E CB -0.100 29.303 29.700 -0.495 0.000 0.739 389 E HN 0.419 nan 8.360 nan 0.000 0.458 390 K N -0.200 119.995 120.400 -0.341 0.000 2.242 390 K HA -0.217 4.088 4.320 -0.025 0.000 0.206 390 K C 0.844 177.355 176.600 -0.147 0.000 1.045 390 K CA 2.101 58.274 56.287 -0.191 0.000 0.930 390 K CB 0.109 32.543 32.500 -0.110 0.000 0.726 390 K HN 0.186 nan 8.250 nan 0.000 0.462 391 D N -1.871 118.435 120.400 -0.157 0.000 2.473 391 D HA -0.006 4.619 4.640 -0.025 0.000 0.230 391 D C 1.301 177.716 176.300 0.191 0.000 1.097 391 D CA 0.317 54.332 54.000 0.026 0.000 0.861 391 D CB 0.072 40.906 40.800 0.057 0.000 1.114 391 D HN 0.469 nan 8.370 nan 0.000 0.500 392 Y N 0.115 120.515 120.300 0.166 0.000 2.503 392 Y HA 0.327 4.861 4.550 -0.025 0.000 0.278 392 Y C 2.099 178.136 175.900 0.227 0.000 1.111 392 Y CA -0.088 58.153 58.100 0.235 0.000 1.270 392 Y CB -0.149 38.364 38.460 0.090 0.000 1.063 392 Y HN -0.266 nan 8.280 nan 0.000 0.548 393 R N 1.764 122.234 120.500 -0.050 0.000 2.170 393 R HA -0.143 4.182 4.340 -0.025 0.000 0.242 393 R C 1.503 177.794 176.300 -0.016 0.000 1.145 393 R CA 1.871 57.966 56.100 -0.009 0.000 0.984 393 R CB -0.415 29.787 30.300 -0.163 0.000 0.869 393 R HN 0.576 nan 8.270 nan 0.000 0.455 394 L N -0.787 120.380 121.223 -0.094 0.000 2.376 394 L HA -0.071 4.254 4.340 -0.025 0.000 0.219 394 L C 0.757 177.313 176.870 -0.523 0.000 1.133 394 L CA 0.743 55.348 54.840 -0.392 0.000 0.816 394 L CB -0.124 41.552 42.059 -0.640 0.000 0.933 394 L HN 0.186 nan 8.230 nan 0.000 0.449 395 Y N -1.533 118.793 120.300 0.044 0.000 2.660 395 Y HA 0.190 4.725 4.550 -0.025 0.000 0.254 395 Y C 2.030 177.939 175.900 0.016 0.000 1.176 395 Y CA -0.486 57.662 58.100 0.081 0.000 1.195 395 Y CB -0.007 38.582 38.460 0.216 0.000 1.190 395 Y HN -0.036 nan 8.280 nan 0.000 0.535 396 Q N 1.174 121.006 119.800 0.054 0.000 1.985 396 Q HA -0.239 4.086 4.340 -0.025 0.000 0.207 396 Q C 1.801 177.757 176.000 -0.074 0.000 0.996 396 Q CA 2.449 58.249 55.803 -0.004 0.000 0.851 396 Q CB -0.329 28.389 28.738 -0.032 0.000 0.921 396 Q HN 0.491 nan 8.270 nan 0.000 0.418 397 D N -1.362 118.920 120.400 -0.196 0.000 2.154 397 D HA -0.212 4.413 4.640 -0.025 0.000 0.190 397 D C 1.462 177.693 176.300 -0.114 0.000 1.003 397 D CA 1.719 55.579 54.000 -0.232 0.000 0.849 397 D CB -0.172 40.376 40.800 -0.419 0.000 0.942 397 D HN 0.212 nan 8.370 nan 0.000 0.446 398 F N 0.893 120.873 119.950 0.051 0.000 2.069 398 F HA -0.070 4.442 4.527 -0.025 0.000 0.298 398 F C 2.619 178.454 175.800 0.058 0.000 1.113 398 F CA 1.009 59.049 58.000 0.067 0.000 1.214 398 F CB -1.435 37.628 39.000 0.105 0.000 0.978 398 F HN 0.018 nan 8.300 nan 0.000 0.474 399 A N 0.682 123.637 122.820 0.225 0.000 1.915 399 A HA -0.239 4.066 4.320 -0.025 0.000 0.220 399 A C 2.627 180.219 177.584 0.015 0.000 1.198 399 A CA 2.418 54.504 52.037 0.081 0.000 0.647 399 A CB -1.700 17.279 19.000 -0.036 0.000 0.825 399 A HN 0.455 nan 8.150 nan 0.000 0.456 400 G N -0.651 108.138 108.800 -0.018 0.000 2.514 400 G HA2 -0.297 3.648 3.960 -0.025 0.000 0.217 400 G HA3 -0.297 3.648 3.960 -0.025 0.000 0.217 400 G C 1.707 176.676 174.900 0.116 0.000 1.198 400 G CA 1.052 46.152 45.100 -0.000 0.000 0.780 400 G HN 0.620 nan 8.290 nan 0.000 0.565 401 R N -0.007 120.573 120.500 0.133 0.000 2.096 401 R HA -0.059 4.266 4.340 -0.025 0.000 0.240 401 R C 2.718 179.117 176.300 0.165 0.000 1.139 401 R CA 1.343 57.531 56.100 0.147 0.000 0.952 401 R CB -0.830 29.575 30.300 0.175 0.000 0.854 401 R HN 0.351 nan 8.270 nan 0.000 0.436 402 L N -0.223 121.119 121.223 0.199 0.000 1.990 402 L HA -0.215 4.110 4.340 -0.025 0.000 0.213 402 L C 2.439 179.454 176.870 0.242 0.000 1.072 402 L CA 1.665 56.628 54.840 0.204 0.000 0.755 402 L CB -0.575 41.626 42.059 0.237 0.000 0.889 402 L HN 0.085 nan 8.230 nan 0.000 0.432 403 F N -0.304 119.673 119.950 0.044 0.000 2.026 403 F HA -0.330 4.182 4.527 -0.025 0.000 0.296 403 F C 2.616 178.433 175.800 0.028 0.000 1.133 403 F CA 1.185 59.204 58.000 0.033 0.000 1.188 403 F CB -0.424 38.595 39.000 0.032 0.000 0.968 403 F HN 0.045 nan 8.300 nan 0.000 0.476 404 A N -0.759 122.206 122.820 0.241 0.000 2.076 404 A HA -0.260 4.045 4.320 -0.025 0.000 0.220 404 A C 1.841 179.475 177.584 0.082 0.000 1.160 404 A CA 2.019 54.135 52.037 0.132 0.000 0.653 404 A CB -0.729 18.337 19.000 0.110 0.000 0.801 404 A HN 0.491 nan 8.150 nan 0.000 0.455 405 E N -0.705 119.545 120.200 0.083 0.000 2.086 405 E HA 0.227 4.562 4.350 -0.025 0.000 0.190 405 E C 1.082 177.696 176.600 0.023 0.000 0.975 405 E CA 0.962 57.392 56.400 0.051 0.000 0.813 405 E CB -0.323 29.410 29.700 0.055 0.000 0.768 405 E HN 0.836 nan 8.360 nan 0.000 0.457 406 G N 1.367 110.173 108.800 0.010 0.000 2.385 406 G HA2 -0.307 3.638 3.960 -0.025 0.000 0.294 406 G HA3 -0.307 3.638 3.960 -0.025 0.000 0.294 406 G C -0.414 174.466 174.900 -0.033 0.000 1.070 406 G CA 0.470 45.545 45.100 -0.041 0.000 1.172 406 G HN 0.190 nan 8.290 nan 0.000 0.516 407 R N 0.618 121.105 120.500 -0.021 0.000 2.402 407 R HA 0.384 4.709 4.340 -0.025 0.000 0.290 407 R C 1.631 177.916 176.300 -0.025 0.000 1.321 407 R CA -0.663 55.426 56.100 -0.018 0.000 1.283 407 R CB 1.171 31.470 30.300 -0.002 0.000 1.111 407 R HN 0.181 nan 8.270 nan 0.000 0.578 408 V N 2.300 122.189 119.914 -0.043 0.000 2.370 408 V HA -0.346 3.759 4.120 -0.025 0.000 0.252 408 V C 1.524 177.600 176.094 -0.029 0.000 1.068 408 V CA 2.175 64.447 62.300 -0.046 0.000 1.061 408 V CB -0.174 31.614 31.823 -0.058 0.000 0.656 408 V HN 0.668 nan 8.190 nan 0.000 0.455 409 E N -0.085 120.101 120.200 -0.024 0.000 2.085 409 E HA -0.193 4.142 4.350 -0.025 0.000 0.194 409 E C 2.017 178.611 176.600 -0.009 0.000 0.994 409 E CA 1.587 57.976 56.400 -0.018 0.000 0.801 409 E CB -0.604 29.087 29.700 -0.016 0.000 0.743 409 E HN 0.516 nan 8.360 nan 0.000 0.453 410 V N 0.617 120.529 119.914 -0.003 0.000 2.307 410 V HA -0.213 3.892 4.120 -0.025 0.000 0.245 410 V C 2.256 178.357 176.094 0.011 0.000 1.045 410 V CA 1.450 63.753 62.300 0.005 0.000 1.024 410 V CB -0.554 31.277 31.823 0.013 0.000 0.651 410 V HN 0.151 nan 8.190 nan 0.000 0.449 411 V N 0.607 120.531 119.914 0.016 0.000 2.427 411 V HA -0.191 3.914 4.120 -0.025 0.000 0.248 411 V C 2.789 178.896 176.094 0.022 0.000 1.051 411 V CA 1.713 64.031 62.300 0.030 0.000 1.048 411 V CB -1.279 30.568 31.823 0.040 0.000 0.666 411 V HN 0.526 nan 8.190 nan 0.000 0.456 412 A N 0.413 123.234 122.820 0.002 0.000 1.917 412 A HA -0.212 4.093 4.320 -0.025 0.000 0.219 412 A C 2.450 180.035 177.584 0.002 0.000 1.182 412 A CA 2.390 54.423 52.037 -0.006 0.000 0.633 412 A CB -0.817 18.170 19.000 -0.022 0.000 0.819 412 A HN 0.590 nan 8.150 nan 0.000 0.448 413 A N -0.592 122.228 122.820 0.001 0.000 1.877 413 A HA -0.038 4.267 4.320 -0.025 0.000 0.216 413 A C 2.124 179.710 177.584 0.004 0.000 1.186 413 A CA 1.776 53.812 52.037 -0.001 0.000 0.620 413 A CB -0.662 18.336 19.000 -0.003 0.000 0.822 413 A HN 0.755 nan 8.150 nan 0.000 0.443 414 L N -0.008 121.221 121.223 0.010 0.000 2.042 414 L HA -0.132 4.193 4.340 -0.025 0.000 0.210 414 L C 2.237 179.118 176.870 0.018 0.000 1.076 414 L CA 1.755 56.602 54.840 0.011 0.000 0.749 414 L CB -0.672 41.400 42.059 0.020 0.000 0.893 414 L HN 0.418 nan 8.230 nan 0.000 0.432 415 L N -0.802 120.442 121.223 0.035 0.000 2.141 415 L HA -0.151 4.174 4.340 -0.025 0.000 0.209 415 L C 2.694 179.582 176.870 0.030 0.000 1.094 415 L CA 0.910 55.781 54.840 0.051 0.000 0.763 415 L CB -1.053 41.058 42.059 0.086 0.000 0.908 415 L HN 0.376 nan 8.230 nan 0.000 0.437 416 A N 0.248 123.077 122.820 0.016 0.000 1.896 416 A HA -0.215 4.090 4.320 -0.025 0.000 0.220 416 A C 1.798 179.384 177.584 0.002 0.000 1.206 416 A CA 1.623 53.664 52.037 0.006 0.000 0.647 416 A CB -0.684 18.315 19.000 -0.001 0.000 0.828 416 A HN 0.387 nan 8.150 nan 0.000 0.455 417 L N -0.348 120.875 121.223 -0.001 0.000 3.084 417 L HA 0.354 4.679 4.340 -0.025 0.000 0.238 417 L C 0.418 177.283 176.870 -0.008 0.000 1.327 417 L CA -0.007 54.830 54.840 -0.006 0.000 1.094 417 L CB 0.205 42.258 42.059 -0.010 0.000 1.477 417 L HN 0.380 nan 8.230 nan 0.000 0.514 418 L N -0.754 120.468 121.223 -0.003 0.000 3.128 418 L HA 0.297 4.622 4.340 -0.025 0.000 0.277 418 L C 0.244 177.111 176.870 -0.006 0.000 1.171 418 L CA 0.165 54.999 54.840 -0.010 0.000 1.008 418 L CB 0.893 42.945 42.059 -0.012 0.000 1.442 418 L HN 0.225 nan 8.230 nan 0.000 0.584 419 L N 0.000 121.227 121.223 0.006 0.000 2.949 419 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 419 L CA 0.000 54.846 54.840 0.011 0.000 0.813 419 L CB 0.000 42.081 42.059 0.037 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502