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 1iyh_1_B DATA FIRST_RESID 202 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.040 177.300 -0.434 0.000 1.155 202 P CA 0.000 62.903 63.100 -0.328 0.000 0.800 202 P CB 0.000 31.425 31.700 -0.458 0.000 0.726 203 N N -0.063 118.432 118.700 -0.342 0.000 2.426 203 N HA 0.465 5.196 4.740 -0.014 0.000 0.275 203 N C -1.314 174.050 175.510 -0.243 0.000 1.019 203 N CA -0.095 52.828 53.050 -0.212 0.000 0.941 203 N CB 0.305 38.732 38.487 -0.099 0.000 1.123 203 N HN 0.301 nan 8.380 nan 0.000 0.486 204 Y N 0.727 121.042 120.300 0.025 0.000 2.377 204 Y HA 0.405 4.950 4.550 -0.008 0.000 0.339 204 Y C 0.377 176.316 175.900 0.066 0.000 1.011 204 Y CA -0.821 57.314 58.100 0.058 0.000 1.093 204 Y CB 1.847 40.314 38.460 0.012 0.000 1.201 204 Y HN 0.211 nan 8.280 nan 0.000 0.455 205 K N 4.109 124.674 120.400 0.275 0.000 2.613 205 K HA 0.446 4.758 4.320 -0.014 0.000 0.248 205 K C -2.135 174.619 176.600 0.255 0.000 0.959 205 K CA -0.824 55.592 56.287 0.215 0.000 0.855 205 K CB 1.183 33.750 32.500 0.111 0.000 1.143 205 K HN 0.645 nan 8.250 nan 0.000 0.437 206 L N 3.482 124.896 121.223 0.319 0.000 2.275 206 L HA 0.475 4.807 4.340 -0.014 0.000 0.288 206 L C -1.062 175.981 176.870 0.289 0.000 1.046 206 L CA 0.460 55.476 54.840 0.293 0.000 0.805 206 L CB 1.748 44.006 42.059 0.331 0.000 1.193 206 L HN 0.590 nan 8.230 nan 0.000 0.426 207 T N 5.298 119.996 114.554 0.240 0.000 2.792 207 T HA 0.573 4.914 4.350 -0.014 0.000 0.280 207 T C -1.513 173.289 174.700 0.170 0.000 0.990 207 T CA -0.146 62.094 62.100 0.234 0.000 0.960 207 T CB 0.745 69.770 68.868 0.261 0.000 0.939 207 T HN 0.542 nan 8.240 nan 0.000 0.439 208 Y N 1.865 122.093 120.300 -0.120 0.000 2.788 208 Y HA 0.553 5.094 4.550 -0.015 0.000 0.335 208 Y C -1.536 174.173 175.900 -0.317 0.000 1.287 208 Y CA -2.173 55.760 58.100 -0.278 0.000 1.068 208 Y CB 0.807 39.207 38.460 -0.100 0.000 1.340 208 Y HN 0.601 nan 8.280 nan 0.000 0.449 209 F N 1.478 120.915 119.950 -0.855 0.000 2.435 209 F HA 0.165 4.685 4.527 -0.012 0.000 0.316 209 F C 0.950 176.607 175.800 -0.238 0.000 1.220 209 F CA -0.159 57.506 58.000 -0.559 0.000 1.241 209 F CB 0.304 38.873 39.000 -0.719 0.000 1.234 209 F HN 0.459 nan 8.300 nan 0.000 0.569 210 N N 2.982 121.732 118.700 0.084 0.000 2.895 210 N HA 0.200 4.932 4.740 -0.014 0.000 0.277 210 N C -1.249 174.311 175.510 0.084 0.000 1.185 210 N CA -0.008 53.091 53.050 0.081 0.000 1.106 210 N CB -0.494 38.022 38.487 0.048 0.000 1.422 210 N HN 0.591 nan 8.380 nan 0.000 0.521 211 M N -0.943 118.750 119.600 0.155 0.000 2.895 211 M HA 0.389 4.861 4.480 -0.014 0.000 0.271 211 M C -0.125 176.335 176.300 0.266 0.000 1.174 211 M CA -0.933 54.459 55.300 0.152 0.000 0.816 211 M CB 1.603 34.250 32.600 0.080 0.000 1.647 211 M HN -0.152 nan 8.290 nan 0.000 0.506 212 R N 1.007 121.617 120.500 0.183 0.000 2.070 212 R HA 0.210 4.542 4.340 -0.014 0.000 0.227 212 R C 1.385 177.774 176.300 0.149 0.000 1.147 212 R CA 1.919 58.121 56.100 0.170 0.000 0.924 212 R CB -0.955 29.400 30.300 0.091 0.000 0.827 212 R HN 1.034 nan 8.270 nan 0.000 0.431 213 G N 0.937 109.792 108.800 0.091 0.000 2.632 213 G HA2 -0.407 3.545 3.960 -0.014 0.000 0.322 213 G HA3 -0.407 3.545 3.960 -0.014 0.000 0.322 213 G C 0.510 175.340 174.900 -0.116 0.000 1.326 213 G CA 0.952 46.076 45.100 0.040 0.000 0.986 213 G HN 0.429 nan 8.290 nan 0.000 0.541 214 R N 0.761 121.122 120.500 -0.231 0.000 2.307 214 R HA 0.327 4.658 4.340 -0.014 0.000 0.199 214 R C 2.686 178.698 176.300 -0.481 0.000 1.000 214 R CA 0.973 56.895 56.100 -0.297 0.000 1.023 214 R CB -0.161 30.023 30.300 -0.193 0.000 0.908 214 R HN 0.528 nan 8.270 nan 0.000 0.473 215 A N 0.440 122.793 122.820 -0.779 0.000 2.095 215 A HA -0.035 4.276 4.320 -0.014 0.000 0.212 215 A C 1.786 179.255 177.584 -0.192 0.000 1.162 215 A CA 0.353 52.078 52.037 -0.521 0.000 0.753 215 A CB 0.113 18.776 19.000 -0.561 0.000 0.840 215 A HN 0.088 nan 8.150 nan 0.000 0.468 216 E N 0.269 120.403 120.200 -0.109 0.000 2.130 216 E HA -0.207 4.134 4.350 -0.014 0.000 0.196 216 E C 1.562 178.096 176.600 -0.110 0.000 0.998 216 E CA 1.328 57.721 56.400 -0.012 0.000 0.806 216 E CB -0.360 29.320 29.700 -0.034 0.000 0.738 216 E HN 0.526 nan 8.360 nan 0.000 0.459 217 I N 0.086 120.596 120.570 -0.101 0.000 2.286 217 I HA -0.201 3.961 4.170 -0.014 0.000 0.248 217 I C 1.897 177.958 176.117 -0.094 0.000 1.115 217 I CA 1.218 62.499 61.300 -0.031 0.000 1.392 217 I CB -0.166 37.929 38.000 0.158 0.000 1.065 217 I HN 0.183 nan 8.210 nan 0.000 0.418 218 I N 0.123 120.570 120.570 -0.205 0.000 2.252 218 I HA -0.269 3.893 4.170 -0.014 0.000 0.245 218 I C 2.557 178.426 176.117 -0.413 0.000 1.102 218 I CA 1.178 62.240 61.300 -0.397 0.000 1.385 218 I CB -0.490 37.280 38.000 -0.384 0.000 1.064 218 I HN 0.148 nan 8.210 nan 0.000 0.414 219 R N -0.360 120.003 120.500 -0.229 0.000 2.096 219 R HA -0.182 4.150 4.340 -0.014 0.000 0.235 219 R C 2.318 178.415 176.300 -0.339 0.000 1.127 219 R CA 1.403 57.321 56.100 -0.303 0.000 0.968 219 R CB -0.484 29.696 30.300 -0.200 0.000 0.861 219 R HN 0.294 nan 8.270 nan 0.000 0.440 220 Y N 1.014 121.109 120.300 -0.342 0.000 2.200 220 Y HA -0.103 4.438 4.550 -0.015 0.000 0.290 220 Y C 2.174 177.968 175.900 -0.177 0.000 1.137 220 Y CA 0.643 58.556 58.100 -0.311 0.000 1.163 220 Y CB -0.308 37.975 38.460 -0.295 0.000 0.988 220 Y HN -0.030 nan 8.280 nan 0.000 0.518 221 I N -1.603 118.993 120.570 0.045 0.000 2.252 221 I HA -0.332 3.830 4.170 -0.014 0.000 0.245 221 I C 2.074 178.158 176.117 -0.055 0.000 1.102 221 I CA 1.389 62.698 61.300 0.016 0.000 1.385 221 I CB -0.558 37.285 38.000 -0.262 0.000 1.064 221 I HN 0.091 nan 8.210 nan 0.000 0.414 222 F N 0.803 120.611 119.950 -0.238 0.000 2.134 222 F HA -0.253 4.272 4.527 -0.004 0.000 0.299 222 F C 2.664 178.391 175.800 -0.122 0.000 1.097 222 F CA 0.857 58.691 58.000 -0.276 0.000 1.264 222 F CB -0.311 38.334 39.000 -0.593 0.000 1.001 222 F HN 0.043 nan 8.300 nan 0.000 0.479 223 A N -0.435 122.402 122.820 0.029 0.000 1.858 223 A HA -0.290 4.022 4.320 -0.014 0.000 0.216 223 A C 1.919 179.551 177.584 0.080 0.000 1.190 223 A CA 1.634 53.674 52.037 0.006 0.000 0.617 223 A CB -1.478 17.442 19.000 -0.133 0.000 0.827 223 A HN 0.514 nan 8.150 nan 0.000 0.443 224 Y N 0.494 120.797 120.300 0.005 0.000 2.165 224 Y HA -0.119 4.422 4.550 -0.014 0.000 0.286 224 Y C 1.762 177.707 175.900 0.075 0.000 1.155 224 Y CA 1.905 60.054 58.100 0.083 0.000 1.164 224 Y CB -0.152 38.464 38.460 0.259 0.000 0.978 224 Y HN 0.205 nan 8.280 nan 0.000 0.513 225 L N 0.073 121.383 121.223 0.145 0.000 2.599 225 L HA 0.002 4.334 4.340 -0.014 0.000 0.230 225 L C 0.402 177.282 176.870 0.016 0.000 1.141 225 L CA 0.886 55.757 54.840 0.051 0.000 0.877 225 L CB -0.434 41.684 42.059 0.099 0.000 1.009 225 L HN 0.170 nan 8.230 nan 0.000 0.447 226 D N 1.225 121.640 120.400 0.026 0.000 2.705 226 D HA -0.217 4.415 4.640 -0.014 0.000 0.240 226 D C -0.426 175.909 176.300 0.058 0.000 1.137 226 D CA 0.574 54.591 54.000 0.028 0.000 0.677 226 D CB -1.027 39.767 40.800 -0.011 0.000 1.049 226 D HN 0.247 nan 8.370 nan 0.000 0.427 227 I N 1.309 121.941 120.570 0.102 0.000 2.378 227 I HA 0.198 4.360 4.170 -0.014 0.000 0.291 227 I C 0.678 176.821 176.117 0.043 0.000 0.992 227 I CA -1.030 60.332 61.300 0.104 0.000 1.154 227 I CB 1.576 39.688 38.000 0.188 0.000 1.315 227 I HN -0.074 nan 8.210 nan 0.000 0.448 228 Q N 5.936 125.755 119.800 0.031 0.000 2.340 228 Q HA 0.359 4.691 4.340 -0.014 0.000 0.249 228 Q C -1.065 174.914 176.000 -0.035 0.000 0.957 228 Q CA 0.019 55.813 55.803 -0.015 0.000 0.882 228 Q CB 1.569 30.299 28.738 -0.014 0.000 1.235 228 Q HN 0.623 nan 8.270 nan 0.000 0.439 229 Y N -2.765 117.349 120.300 -0.310 0.000 2.677 229 Y HA 0.393 4.933 4.550 -0.016 0.000 0.334 229 Y C -1.060 174.738 175.900 -0.170 0.000 1.196 229 Y CA -1.233 56.664 58.100 -0.339 0.000 1.059 229 Y CB 1.213 39.116 38.460 -0.930 0.000 1.315 229 Y HN 0.529 nan 8.280 nan 0.000 0.455 230 E N 1.740 121.893 120.200 -0.078 0.000 2.130 230 E HA 0.117 4.459 4.350 -0.014 0.000 0.284 230 E C -1.282 175.324 176.600 0.009 0.000 1.018 230 E CA -0.547 55.795 56.400 -0.096 0.000 0.817 230 E CB 0.640 30.348 29.700 0.014 0.000 1.078 230 E HN 0.638 nan 8.360 nan 0.000 0.396 231 D N 3.794 124.105 120.400 -0.149 0.000 2.522 231 D HA 0.026 4.658 4.640 -0.014 0.000 0.218 231 D C -0.948 175.470 176.300 0.198 0.000 1.149 231 D CA -0.351 53.716 54.000 0.112 0.000 0.981 231 D CB -0.221 40.594 40.800 0.025 0.000 1.041 231 D HN 0.418 nan 8.370 nan 0.000 0.518 232 H N 2.949 122.098 119.070 0.130 0.000 2.934 232 H HA 0.290 4.841 4.556 -0.010 0.000 0.273 232 H C -0.346 175.052 175.328 0.117 0.000 1.121 232 H CA -0.167 55.944 56.048 0.104 0.000 1.451 232 H CB 0.046 29.865 29.762 0.095 0.000 1.469 232 H HN 0.123 nan 8.280 nan 0.000 0.476 233 R N 5.989 126.400 120.500 -0.148 0.000 2.255 233 R HA 0.319 4.651 4.340 -0.014 0.000 0.326 233 R C -0.103 176.029 176.300 -0.279 0.000 0.986 233 R CA -0.768 55.250 56.100 -0.137 0.000 0.847 233 R CB 1.052 31.362 30.300 0.017 0.000 1.111 233 R HN 0.660 nan 8.270 nan 0.000 0.452 234 I N -1.307 119.104 120.570 -0.265 0.000 2.498 234 I HA 0.431 4.593 4.170 -0.014 0.000 0.301 234 I C 0.020 176.160 176.117 0.038 0.000 0.984 234 I CA -0.997 60.210 61.300 -0.155 0.000 1.204 234 I CB 1.483 39.413 38.000 -0.117 0.000 1.362 234 I HN 0.272 nan 8.210 nan 0.000 0.471 235 E N 3.244 123.488 120.200 0.073 0.000 2.373 235 E HA 0.041 4.382 4.350 -0.014 0.000 0.263 235 E C 0.417 177.134 176.600 0.195 0.000 1.073 235 E CA -0.231 56.233 56.400 0.107 0.000 0.894 235 E CB 1.218 30.961 29.700 0.072 0.000 1.008 235 E HN 0.699 nan 8.360 nan 0.000 0.420 236 Q N 2.224 122.115 119.800 0.152 0.000 2.112 236 Q HA -0.200 4.131 4.340 -0.014 0.000 0.206 236 Q C 1.731 177.874 176.000 0.238 0.000 0.987 236 Q CA 2.354 58.265 55.803 0.179 0.000 0.858 236 Q CB -0.361 28.382 28.738 0.008 0.000 0.905 236 Q HN 0.659 nan 8.270 nan 0.000 0.420 237 A N 0.184 123.096 122.820 0.152 0.000 1.972 237 A HA -0.165 4.147 4.320 -0.014 0.000 0.219 237 A C 1.528 179.202 177.584 0.150 0.000 1.169 237 A CA 1.727 53.842 52.037 0.130 0.000 0.635 237 A CB -0.429 18.620 19.000 0.082 0.000 0.810 237 A HN 0.425 nan 8.150 nan 0.000 0.446 238 D N -1.694 118.812 120.400 0.177 0.000 2.349 238 D HA -0.075 4.556 4.640 -0.014 0.000 0.224 238 D C 1.438 177.883 176.300 0.242 0.000 1.029 238 D CA 0.022 54.123 54.000 0.168 0.000 0.879 238 D CB -0.254 40.632 40.800 0.142 0.000 0.906 238 D HN 0.827 nan 8.370 nan 0.000 0.528 239 W N 2.107 123.464 121.300 0.095 0.000 2.379 239 W HA -0.086 4.564 4.660 -0.016 0.000 0.307 239 W C -1.285 175.278 176.519 0.073 0.000 1.200 239 W CA 0.514 57.916 57.345 0.096 0.000 1.297 239 W CB -0.814 28.794 29.460 0.248 0.000 1.140 239 W HN -0.024 nan 8.180 nan 0.000 0.507 240 P HA -0.238 nan 4.420 nan 0.000 0.216 240 P C 0.931 178.050 177.300 -0.301 0.000 1.157 240 P CA 2.583 65.490 63.100 -0.321 0.000 0.880 240 P CB -0.375 31.263 31.700 -0.103 0.000 0.791 241 E N -1.485 118.624 120.200 -0.152 0.000 2.347 241 E HA -0.047 4.295 4.350 -0.014 0.000 0.196 241 E C 1.859 178.383 176.600 -0.127 0.000 1.008 241 E CA 0.470 56.803 56.400 -0.113 0.000 0.852 241 E CB -0.307 29.369 29.700 -0.040 0.000 0.783 241 E HN 0.305 nan 8.360 nan 0.000 0.505 242 I N 0.698 121.172 120.570 -0.159 0.000 2.494 242 I HA -0.153 4.009 4.170 -0.014 0.000 0.250 242 I C 2.439 178.382 176.117 -0.291 0.000 1.112 242 I CA 0.503 61.742 61.300 -0.101 0.000 1.438 242 I CB -0.044 38.026 38.000 0.116 0.000 1.111 242 I HN -0.039 nan 8.210 nan 0.000 0.431 243 K N 1.389 121.314 120.400 -0.791 0.000 2.113 243 K HA -0.226 4.086 4.320 -0.014 0.000 0.208 243 K C 2.170 178.533 176.600 -0.395 0.000 1.047 243 K CA 2.078 57.799 56.287 -0.943 0.000 0.928 243 K CB -0.078 31.525 32.500 -1.495 0.000 0.716 243 K HN 0.365 nan 8.250 nan 0.000 0.446 244 S N -0.473 115.040 115.700 -0.312 0.000 2.507 244 S HA -0.097 4.364 4.470 -0.014 0.000 0.235 244 S C 1.730 176.251 174.600 -0.132 0.000 0.988 244 S CA 1.343 59.432 58.200 -0.185 0.000 0.944 244 S CB -0.389 62.720 63.200 -0.151 0.000 0.762 244 S HN 0.523 nan 8.310 nan 0.000 0.526 245 T N -1.274 113.208 114.554 -0.119 0.000 3.086 245 T HA 0.399 4.741 4.350 -0.014 0.000 0.250 245 T C 0.180 174.844 174.700 -0.060 0.000 1.074 245 T CA -0.480 61.575 62.100 -0.075 0.000 0.988 245 T CB -0.287 68.553 68.868 -0.046 0.000 0.988 245 T HN 0.145 nan 8.240 nan 0.000 0.530 246 L N 2.396 123.582 121.223 -0.062 0.000 2.312 246 L HA 0.470 4.802 4.340 -0.014 0.000 0.281 246 L C -1.309 175.502 176.870 -0.097 0.000 1.070 246 L CA -2.432 52.392 54.840 -0.028 0.000 0.805 246 L CB 1.321 43.416 42.059 0.061 0.000 1.174 246 L HN -0.111 nan 8.230 nan 0.000 0.434 247 P HA -0.159 nan 4.420 nan 0.000 0.217 247 P C 0.558 177.465 177.300 -0.655 0.000 1.151 247 P CA 1.765 64.633 63.100 -0.385 0.000 0.849 247 P CB 0.102 31.607 31.700 -0.326 0.000 0.787 248 F N -3.401 116.469 119.950 -0.133 0.000 2.724 248 F HA 0.407 4.925 4.527 -0.015 0.000 0.310 248 F C 1.435 177.250 175.800 0.025 0.000 1.107 248 F CA 0.021 57.978 58.000 -0.072 0.000 1.218 248 F CB -0.090 38.831 39.000 -0.131 0.000 1.042 248 F HN -0.131 nan 8.300 nan 0.000 0.540 249 G N 1.364 110.249 108.800 0.142 0.000 2.321 249 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.287 249 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.287 249 G C 0.066 175.222 174.900 0.427 0.000 1.018 249 G CA 0.310 45.520 45.100 0.184 0.000 0.855 249 G HN 0.161 nan 8.290 nan 0.000 0.507 250 K N -0.474 120.185 120.400 0.431 0.000 2.443 250 K HA 0.754 5.066 4.320 -0.014 0.000 0.251 250 K C 0.451 177.234 176.600 0.306 0.000 0.972 250 K CA -0.816 55.716 56.287 0.408 0.000 0.833 250 K CB 2.280 34.954 32.500 0.289 0.000 1.317 250 K HN 0.482 nan 8.250 nan 0.000 0.441 251 I N -1.408 119.224 120.570 0.103 0.000 3.002 251 I HA 0.597 4.759 4.170 -0.014 0.000 0.310 251 I C -2.359 173.856 176.117 0.162 0.000 1.087 251 I CA -2.552 58.787 61.300 0.066 0.000 1.017 251 I CB 2.009 39.874 38.000 -0.225 0.000 1.226 251 I HN 0.289 nan 8.210 nan 0.000 0.443 252 P HA 0.374 nan 4.420 nan 0.000 0.274 252 P C -0.931 176.424 177.300 0.093 0.000 1.246 252 P CA -0.060 63.083 63.100 0.071 0.000 0.795 252 P CB 1.314 32.927 31.700 -0.144 0.000 1.006 253 I N -1.917 118.724 120.570 0.117 0.000 2.865 253 I HA 0.648 4.809 4.170 -0.014 0.000 0.302 253 I C -1.391 174.801 176.117 0.125 0.000 1.140 253 I CA -1.557 59.825 61.300 0.137 0.000 1.021 253 I CB 2.253 40.354 38.000 0.168 0.000 1.233 253 I HN 0.104 nan 8.210 nan 0.000 0.427 254 L N 3.283 124.576 121.223 0.116 0.000 2.406 254 L HA 0.535 4.867 4.340 -0.014 0.000 0.272 254 L C -0.812 176.148 176.870 0.149 0.000 0.980 254 L CA 0.089 55.020 54.840 0.151 0.000 0.831 254 L CB 1.849 43.990 42.059 0.136 0.000 1.253 254 L HN 0.674 nan 8.230 nan 0.000 0.406 255 E N 4.025 124.325 120.200 0.166 0.000 2.200 255 E HA 0.528 4.870 4.350 -0.014 0.000 0.283 255 E C -1.206 175.477 176.600 0.139 0.000 1.015 255 E CA -0.591 55.880 56.400 0.118 0.000 0.819 255 E CB 1.995 31.748 29.700 0.088 0.000 1.081 255 E HN 0.425 nan 8.360 nan 0.000 0.397 256 V N 3.848 123.808 119.914 0.076 0.000 2.409 256 V HA 0.076 4.187 4.120 -0.014 0.000 0.290 256 V C -0.519 175.547 176.094 -0.047 0.000 1.017 256 V CA -0.860 61.448 62.300 0.013 0.000 0.841 256 V CB 1.367 33.233 31.823 0.071 0.000 1.003 256 V HN 0.754 nan 8.190 nan 0.000 0.426 257 D N 4.592 124.936 120.400 -0.093 0.000 2.704 257 D HA -0.195 4.437 4.640 -0.014 0.000 0.232 257 D C 1.382 177.661 176.300 -0.035 0.000 1.183 257 D CA 1.915 55.873 54.000 -0.070 0.000 0.647 257 D CB -0.958 39.797 40.800 -0.075 0.000 1.013 257 D HN 1.385 nan 8.370 nan 0.000 0.415 258 G N -1.592 107.196 108.800 -0.020 0.000 2.253 258 G HA2 -0.322 3.629 3.960 -0.014 0.000 0.251 258 G HA3 -0.322 3.629 3.960 -0.014 0.000 0.251 258 G C 0.350 175.249 174.900 -0.001 0.000 0.998 258 G CA 0.390 45.485 45.100 -0.009 0.000 0.621 258 G HN 0.499 nan 8.290 nan 0.000 0.524 259 L N 1.506 122.728 121.223 -0.001 0.000 2.317 259 L HA 0.605 4.937 4.340 -0.014 0.000 0.281 259 L C 0.206 177.087 176.870 0.018 0.000 1.024 259 L CA -0.769 54.074 54.840 0.004 0.000 0.810 259 L CB 1.956 44.009 42.059 -0.010 0.000 1.240 259 L HN 0.054 nan 8.230 nan 0.000 0.427 260 T N 3.969 118.543 114.554 0.033 0.000 2.799 260 T HA 0.572 4.914 4.350 -0.014 0.000 0.286 260 T C -0.092 174.653 174.700 0.076 0.000 0.973 260 T CA -0.371 61.766 62.100 0.061 0.000 1.035 260 T CB 0.952 69.864 68.868 0.074 0.000 0.932 260 T HN 0.268 nan 8.240 nan 0.000 0.469 261 L N 4.524 125.789 121.223 0.071 0.000 2.334 261 L HA 0.631 4.963 4.340 -0.014 0.000 0.273 261 L C 0.327 177.285 176.870 0.146 0.000 1.013 261 L CA -1.124 53.748 54.840 0.054 0.000 0.816 261 L CB 1.370 43.379 42.059 -0.083 0.000 1.278 261 L HN 0.769 nan 8.230 nan 0.000 0.431 262 H N 1.543 120.612 119.070 -0.002 0.000 2.908 262 H HA 0.494 5.041 4.556 -0.015 0.000 0.350 262 H C -1.397 173.912 175.328 -0.032 0.000 1.217 262 H CA -0.888 55.170 56.048 0.016 0.000 1.168 262 H CB 1.795 31.605 29.762 0.080 0.000 1.891 262 H HN 0.506 nan 8.280 nan 0.000 0.566 263 Q N 0.612 120.365 119.800 -0.077 0.000 2.584 263 Q HA -0.142 4.189 4.340 -0.014 0.000 0.235 263 Q C 1.194 177.113 176.000 -0.136 0.000 1.360 263 Q CA 0.802 56.519 55.803 -0.144 0.000 0.626 263 Q CB -1.017 27.540 28.738 -0.302 0.000 0.753 263 Q HN 1.048 nan 8.270 nan 0.000 0.316 264 S N 1.790 117.430 115.700 -0.101 0.000 2.372 264 S HA -0.212 4.250 4.470 -0.014 0.000 0.227 264 S C 1.662 176.163 174.600 -0.165 0.000 1.044 264 S CA 1.795 59.912 58.200 -0.137 0.000 1.050 264 S CB -0.127 62.997 63.200 -0.127 0.000 0.901 264 S HN 0.628 nan 8.310 nan 0.000 0.447 265 L N 1.102 122.248 121.223 -0.129 0.000 2.179 265 L HA 0.105 4.437 4.340 -0.014 0.000 0.208 265 L C 3.194 179.974 176.870 -0.149 0.000 1.096 265 L CA 0.890 55.666 54.840 -0.107 0.000 0.779 265 L CB -0.920 41.123 42.059 -0.026 0.000 0.922 265 L HN 0.484 nan 8.230 nan 0.000 0.443 266 A N 0.744 123.472 122.820 -0.153 0.000 1.898 266 A HA -0.144 4.168 4.320 -0.014 0.000 0.216 266 A C 2.212 179.690 177.584 -0.176 0.000 1.181 266 A CA 1.328 53.270 52.037 -0.159 0.000 0.620 266 A CB -0.525 18.352 19.000 -0.205 0.000 0.819 266 A HN 0.309 nan 8.150 nan 0.000 0.442 267 I N -0.186 120.265 120.570 -0.197 0.000 2.179 267 I HA -0.273 3.889 4.170 -0.014 0.000 0.242 267 I C 3.003 178.950 176.117 -0.284 0.000 1.088 267 I CA 1.030 62.223 61.300 -0.179 0.000 1.357 267 I CB -0.423 37.472 38.000 -0.175 0.000 1.051 267 I HN 0.350 nan 8.210 nan 0.000 0.409 268 A N 0.858 123.415 122.820 -0.438 0.000 1.892 268 A HA -0.290 4.022 4.320 -0.014 0.000 0.218 268 A C 2.451 179.458 177.584 -0.962 0.000 1.188 268 A CA 2.149 53.741 52.037 -0.741 0.000 0.631 268 A CB -0.758 17.712 19.000 -0.884 0.000 0.822 268 A HN 0.375 nan 8.150 nan 0.000 0.447 269 R N -2.085 117.929 120.500 -0.811 0.000 2.096 269 R HA -0.193 4.139 4.340 -0.014 0.000 0.235 269 R C 2.099 178.201 176.300 -0.330 0.000 1.127 269 R CA 1.885 57.642 56.100 -0.572 0.000 0.968 269 R CB -0.496 29.689 30.300 -0.191 0.000 0.861 269 R HN 0.652 nan 8.270 nan 0.000 0.440 270 Y N 1.013 121.116 120.300 -0.330 0.000 2.181 270 Y HA -0.162 4.378 4.550 -0.017 0.000 0.288 270 Y C 1.702 177.460 175.900 -0.237 0.000 1.146 270 Y CA 1.636 59.604 58.100 -0.220 0.000 1.164 270 Y CB -0.234 38.127 38.460 -0.166 0.000 0.982 270 Y HN 0.038 nan 8.280 nan 0.000 0.515 271 L N -0.190 120.769 121.223 -0.441 0.000 2.275 271 L HA -0.129 4.203 4.340 -0.014 0.000 0.215 271 L C 2.189 178.781 176.870 -0.463 0.000 1.119 271 L CA 1.678 56.198 54.840 -0.534 0.000 0.790 271 L CB -0.727 40.970 42.059 -0.603 0.000 0.919 271 L HN 0.412 nan 8.230 nan 0.000 0.443 272 T N -4.468 109.800 114.554 -0.477 0.000 3.060 272 T HA 0.065 4.407 4.350 -0.014 0.000 0.249 272 T C 0.808 175.361 174.700 -0.246 0.000 1.079 272 T CA -0.345 61.535 62.100 -0.368 0.000 1.013 272 T CB -0.046 68.523 68.868 -0.498 0.000 0.975 272 T HN 0.065 nan 8.240 nan 0.000 0.518 273 K N 2.694 122.938 120.400 -0.260 0.000 2.451 273 K HA 0.099 4.411 4.320 -0.014 0.000 0.280 273 K C 0.055 176.570 176.600 -0.141 0.000 1.020 273 K CA 0.043 56.228 56.287 -0.170 0.000 1.008 273 K CB 0.132 32.531 32.500 -0.169 0.000 0.917 273 K HN 0.190 nan 8.250 nan 0.000 0.478 274 N N 0.258 118.907 118.700 -0.087 0.000 2.829 274 N HA -0.156 4.576 4.740 -0.014 0.000 0.250 274 N C -0.319 175.159 175.510 -0.054 0.000 1.090 274 N CA 1.657 54.670 53.050 -0.063 0.000 0.781 274 N CB -1.524 36.924 38.487 -0.064 0.000 1.124 274 N HN 0.857 nan 8.380 nan 0.000 0.559 275 T N -3.354 111.166 114.554 -0.057 0.000 2.926 275 T HA 0.529 4.871 4.350 -0.014 0.000 0.289 275 T C 0.658 175.347 174.700 -0.018 0.000 1.054 275 T CA -0.204 61.878 62.100 -0.030 0.000 1.015 275 T CB 1.810 70.658 68.868 -0.034 0.000 1.167 275 T HN 0.013 nan 8.240 nan 0.000 0.526 276 D N 0.121 120.529 120.400 0.013 0.000 2.352 276 D HA 0.083 4.715 4.640 -0.014 0.000 0.232 276 D C 1.406 177.665 176.300 -0.068 0.000 1.055 276 D CA 0.187 54.182 54.000 -0.008 0.000 0.891 276 D CB -0.354 40.459 40.800 0.022 0.000 0.897 276 D HN 0.452 nan 8.370 nan 0.000 0.529 277 L N -0.278 120.895 121.223 -0.084 0.000 2.477 277 L HA 0.273 4.605 4.340 -0.014 0.000 0.220 277 L C 2.350 179.223 176.870 0.004 0.000 1.106 277 L CA 0.435 55.172 54.840 -0.173 0.000 0.851 277 L CB -0.060 41.849 42.059 -0.248 0.000 0.994 277 L HN 0.158 nan 8.230 nan 0.000 0.462 278 A N 0.267 123.099 122.820 0.020 0.000 1.930 278 A HA 0.273 4.584 4.320 -0.014 0.000 0.217 278 A C 1.196 178.825 177.584 0.074 0.000 1.175 278 A CA 1.260 53.358 52.037 0.103 0.000 0.627 278 A CB -0.350 18.663 19.000 0.022 0.000 0.815 278 A HN 0.430 nan 8.150 nan 0.000 0.443 279 G N -1.923 106.878 108.800 0.002 0.000 2.435 279 G HA2 0.057 4.009 3.960 -0.014 0.000 0.603 279 G HA3 0.057 4.009 3.960 -0.014 0.000 0.603 279 G C -0.292 174.602 174.900 -0.011 0.000 1.496 279 G CA -0.092 45.001 45.100 -0.013 0.000 0.896 279 G HN 0.080 nan 8.290 nan 0.000 0.657 280 N N -0.577 118.116 118.700 -0.012 0.000 2.457 280 N HA 0.058 4.790 4.740 -0.014 0.000 0.180 280 N C 1.335 176.845 175.510 -0.000 0.000 1.050 280 N CA 1.570 54.616 53.050 -0.007 0.000 0.906 280 N CB 0.407 38.891 38.487 -0.006 0.000 0.968 280 N HN 1.146 nan 8.380 nan 0.000 0.445 281 T N -2.942 111.615 114.554 0.004 0.000 2.812 281 T HA 0.332 4.674 4.350 -0.014 0.000 0.294 281 T C 0.766 175.462 174.700 -0.007 0.000 1.159 281 T CA -0.726 61.375 62.100 0.001 0.000 1.008 281 T CB 2.149 71.022 68.868 0.009 0.000 1.289 281 T HN -0.283 nan 8.240 nan 0.000 0.514 282 E N 0.589 120.780 120.200 -0.015 0.000 2.058 282 E HA -0.097 4.245 4.350 -0.014 0.000 0.194 282 E C 1.979 178.545 176.600 -0.057 0.000 0.997 282 E CA 1.461 57.844 56.400 -0.029 0.000 0.801 282 E CB -0.384 29.299 29.700 -0.028 0.000 0.746 282 E HN 0.681 nan 8.360 nan 0.000 0.450 283 M N 0.498 120.058 119.600 -0.066 0.000 2.200 283 M HA -0.107 4.365 4.480 -0.014 0.000 0.265 283 M C 2.013 178.204 176.300 -0.182 0.000 1.066 283 M CA 1.193 56.401 55.300 -0.152 0.000 1.127 283 M CB -0.178 32.361 32.600 -0.102 0.000 1.379 283 M HN 0.053 nan 8.290 nan 0.000 0.420 284 E N 0.094 120.294 120.200 0.000 0.000 2.204 284 E HA -0.194 4.148 4.350 -0.014 0.000 0.194 284 E C 1.944 178.561 176.600 0.030 0.000 0.989 284 E CA 0.870 57.332 56.400 0.103 0.000 0.824 284 E CB -0.107 29.646 29.700 0.087 0.000 0.756 284 E HN 0.628 nan 8.360 nan 0.000 0.477 285 Q N 0.023 119.814 119.800 -0.016 0.000 2.172 285 Q HA -0.125 4.206 4.340 -0.014 0.000 0.200 285 Q C 2.364 178.339 176.000 -0.042 0.000 0.964 285 Q CA 0.982 56.779 55.803 -0.011 0.000 0.855 285 Q CB -0.205 28.534 28.738 0.002 0.000 0.918 285 Q HN 0.304 nan 8.270 nan 0.000 0.444 286 C N 0.468 119.704 119.300 -0.105 0.000 2.446 286 C HA -0.121 4.331 4.460 -0.014 0.000 0.277 286 C C 2.469 177.380 174.990 -0.132 0.000 1.275 286 C CA 0.560 59.491 59.018 -0.146 0.000 1.727 286 C CB -0.838 26.764 27.740 -0.230 0.000 2.010 286 C HN 0.511 nan 8.230 nan 0.000 0.486 287 H N -0.068 118.984 119.070 -0.031 0.000 2.387 287 H HA -0.047 4.501 4.556 -0.014 0.000 0.299 287 H C 2.381 177.648 175.328 -0.102 0.000 1.090 287 H CA 1.910 57.941 56.048 -0.028 0.000 1.332 287 H CB -0.660 29.131 29.762 0.047 0.000 1.386 287 H HN 0.404 nan 8.280 nan 0.000 0.516 288 V N 1.280 121.179 119.914 -0.025 0.000 2.295 288 V HA -0.219 3.893 4.120 -0.014 0.000 0.246 288 V C 2.064 177.949 176.094 -0.349 0.000 1.049 288 V CA 1.999 64.159 62.300 -0.234 0.000 1.024 288 V CB -0.302 31.346 31.823 -0.291 0.000 0.648 288 V HN 0.325 nan 8.190 nan 0.000 0.447 289 D N 0.329 120.602 120.400 -0.213 0.000 2.123 289 D HA -0.137 4.495 4.640 -0.014 0.000 0.196 289 D C 2.216 178.420 176.300 -0.160 0.000 0.992 289 D CA 1.687 55.583 54.000 -0.174 0.000 0.833 289 D CB -0.391 40.380 40.800 -0.047 0.000 0.954 289 D HN 0.435 nan 8.370 nan 0.000 0.455 290 A N 1.030 123.784 122.820 -0.110 0.000 1.877 290 A HA -0.159 4.153 4.320 -0.014 0.000 0.216 290 A C 2.217 179.723 177.584 -0.130 0.000 1.186 290 A CA 0.912 52.897 52.037 -0.087 0.000 0.620 290 A CB -0.526 18.455 19.000 -0.032 0.000 0.822 290 A HN 0.121 nan 8.150 nan 0.000 0.443 291 I N -0.050 120.413 120.570 -0.179 0.000 2.179 291 I HA -0.181 3.980 4.170 -0.014 0.000 0.242 291 I C 2.568 178.609 176.117 -0.127 0.000 1.088 291 I CA 1.204 62.379 61.300 -0.209 0.000 1.357 291 I CB -1.300 36.562 38.000 -0.232 0.000 1.051 291 I HN 0.142 nan 8.210 nan 0.000 0.409 292 V N 1.092 120.877 119.914 -0.216 0.000 2.287 292 V HA -0.295 3.817 4.120 -0.014 0.000 0.248 292 V C 2.180 178.239 176.094 -0.059 0.000 1.053 292 V CA 2.065 64.237 62.300 -0.213 0.000 1.027 292 V CB -0.685 30.761 31.823 -0.628 0.000 0.646 292 V HN 0.313 nan 8.190 nan 0.000 0.447 293 D N -0.441 119.913 120.400 -0.077 0.000 2.178 293 D HA -0.114 4.518 4.640 -0.014 0.000 0.202 293 D C 2.305 178.635 176.300 0.049 0.000 0.974 293 D CA 1.561 55.559 54.000 -0.005 0.000 0.841 293 D CB -0.284 40.504 40.800 -0.021 0.000 0.953 293 D HN 0.393 nan 8.370 nan 0.000 0.478 294 T N 0.521 115.088 114.554 0.021 0.000 2.777 294 T HA -0.047 4.295 4.350 -0.014 0.000 0.266 294 T C 2.151 176.929 174.700 0.131 0.000 1.040 294 T CA 0.548 62.671 62.100 0.039 0.000 1.141 294 T CB -0.152 68.688 68.868 -0.046 0.000 0.868 294 T HN 0.121 nan 8.240 nan 0.000 0.444 295 L N 0.637 121.966 121.223 0.176 0.000 2.027 295 L HA -0.081 4.251 4.340 -0.014 0.000 0.206 295 L C 2.536 179.613 176.870 0.344 0.000 1.074 295 L CA 1.358 56.369 54.840 0.285 0.000 0.745 295 L CB -0.485 41.777 42.059 0.338 0.000 0.898 295 L HN 0.204 nan 8.230 nan 0.000 0.433 296 D N -0.059 120.563 120.400 0.370 0.000 2.144 296 D HA -0.209 4.423 4.640 -0.014 0.000 0.199 296 D C 1.732 178.180 176.300 0.246 0.000 0.984 296 D CA 1.120 55.325 54.000 0.340 0.000 0.834 296 D CB 0.092 41.052 40.800 0.266 0.000 0.955 296 D HN 0.180 nan 8.370 nan 0.000 0.465 297 D N -0.775 119.750 120.400 0.207 0.000 2.123 297 D HA -0.174 4.458 4.640 -0.014 0.000 0.196 297 D C 1.698 178.137 176.300 0.232 0.000 0.992 297 D CA 0.597 54.703 54.000 0.177 0.000 0.833 297 D CB -0.401 40.482 40.800 0.139 0.000 0.954 297 D HN 0.267 nan 8.370 nan 0.000 0.455 298 F N 1.014 121.048 119.950 0.140 0.000 2.128 298 F HA -0.123 4.396 4.527 -0.014 0.000 0.295 298 F C 2.164 178.144 175.800 0.300 0.000 1.100 298 F CA 0.977 59.078 58.000 0.167 0.000 1.260 298 F CB -0.206 38.900 39.000 0.177 0.000 1.009 298 F HN -0.192 nan 8.300 nan 0.000 0.476 299 M N -0.262 119.499 119.600 0.268 0.000 2.202 299 M HA -0.172 4.300 4.480 -0.014 0.000 0.262 299 M C 2.186 178.728 176.300 0.402 0.000 1.063 299 M CA 1.294 56.758 55.300 0.273 0.000 1.097 299 M CB -1.798 30.935 32.600 0.222 0.000 1.382 299 M HN 0.075 nan 8.290 nan 0.000 0.413 300 S N -0.386 115.476 115.700 0.269 0.000 2.515 300 S HA -0.074 4.388 4.470 -0.014 0.000 0.231 300 S C 2.019 176.687 174.600 0.115 0.000 0.987 300 S CA 0.510 58.860 58.200 0.249 0.000 0.936 300 S CB -0.400 62.903 63.200 0.173 0.000 0.766 300 S HN 0.512 nan 8.310 nan 0.000 0.528 301 C N 0.891 120.161 119.300 -0.049 0.000 2.446 301 C HA 0.175 4.627 4.460 -0.014 0.000 0.279 301 C C 0.856 175.553 174.990 -0.488 0.000 1.366 301 C CA -0.512 58.342 59.018 -0.273 0.000 1.763 301 C CB -1.355 26.126 27.740 -0.430 0.000 1.929 301 C HN 0.404 nan 8.230 nan 0.000 0.509 302 F N 2.652 122.213 119.950 -0.648 0.000 2.484 302 F HA 0.221 4.740 4.527 -0.013 0.000 0.360 302 F C -1.416 173.877 175.800 -0.845 0.000 1.101 302 F CA -2.010 55.316 58.000 -1.124 0.000 1.251 302 F CB -0.015 37.752 39.000 -2.055 0.000 1.132 302 F HN 0.053 nan 8.300 nan 0.000 0.570 303 P HA 0.016 nan 4.420 nan 0.000 0.225 303 P C 0.133 177.465 177.300 0.053 0.000 1.813 303 P CA -0.057 62.984 63.100 -0.098 0.000 1.013 303 P CB -0.384 31.297 31.700 -0.032 0.000 1.961 304 W N 2.171 123.590 121.300 0.198 0.000 2.325 304 W HA -0.125 4.528 4.660 -0.012 0.000 0.299 304 W C 2.200 178.778 176.519 0.099 0.000 1.215 304 W CA 1.119 58.575 57.345 0.185 0.000 1.244 304 W CB -1.028 28.506 29.460 0.123 0.000 1.140 304 W HN 0.245 nan 8.180 nan 0.000 0.523 305 A N -0.101 122.890 122.820 0.286 0.000 2.275 305 A HA 0.093 4.405 4.320 -0.014 0.000 0.212 305 A C 0.494 178.144 177.584 0.111 0.000 1.201 305 A CA -0.049 52.090 52.037 0.170 0.000 0.843 305 A CB -0.535 18.558 19.000 0.155 0.000 0.873 305 A HN 0.033 nan 8.150 nan 0.000 0.492 306 E N 0.449 120.710 120.200 0.100 0.000 2.480 306 E HA 0.103 4.445 4.350 -0.014 0.000 0.258 306 E C 0.786 177.410 176.600 0.040 0.000 0.984 306 E CA 0.350 56.786 56.400 0.060 0.000 0.930 306 E CB 0.661 30.389 29.700 0.047 0.000 0.936 306 E HN 0.161 nan 8.360 nan 0.000 0.466 307 K N 2.957 123.377 120.400 0.033 0.000 2.076 307 K HA 0.042 4.354 4.320 -0.014 0.000 0.204 307 K C -0.013 176.593 176.600 0.011 0.000 1.051 307 K CA 1.000 57.301 56.287 0.022 0.000 0.949 307 K CB 0.125 32.639 32.500 0.024 0.000 0.726 307 K HN 0.365 nan 8.250 nan 0.000 0.443 308 K N 1.429 121.835 120.400 0.010 0.000 2.336 308 K HA -0.033 4.279 4.320 -0.014 0.000 0.290 308 K C 0.673 177.269 176.600 -0.006 0.000 1.067 308 K CA -0.106 56.183 56.287 0.003 0.000 0.962 308 K CB 0.933 33.437 32.500 0.006 0.000 1.008 308 K HN -0.016 nan 8.250 nan 0.000 0.467 309 Q N 3.009 122.800 119.800 -0.014 0.000 2.061 309 Q HA -0.241 4.090 4.340 -0.014 0.000 0.204 309 Q C 1.400 177.382 176.000 -0.031 0.000 0.984 309 Q CA 2.372 58.157 55.803 -0.031 0.000 0.846 309 Q CB 0.034 28.755 28.738 -0.029 0.000 0.902 309 Q HN 0.749 nan 8.270 nan 0.000 0.421 310 D N -0.939 119.452 120.400 -0.015 0.000 2.123 310 D HA -0.154 4.478 4.640 -0.014 0.000 0.196 310 D C 1.786 178.084 176.300 -0.003 0.000 0.992 310 D CA 1.708 55.703 54.000 -0.008 0.000 0.833 310 D CB -0.689 40.110 40.800 -0.001 0.000 0.954 310 D HN 0.274 nan 8.370 nan 0.000 0.455 311 V N 1.037 120.951 119.914 -0.000 0.000 2.295 311 V HA -0.231 3.881 4.120 -0.014 0.000 0.246 311 V C 2.797 178.899 176.094 0.013 0.000 1.049 311 V CA 1.961 64.265 62.300 0.007 0.000 1.024 311 V CB -0.811 31.016 31.823 0.007 0.000 0.648 311 V HN 0.237 nan 8.190 nan 0.000 0.447 312 K N 0.396 120.797 120.400 0.002 0.000 2.009 312 K HA -0.285 4.027 4.320 -0.014 0.000 0.210 312 K C 2.295 178.904 176.600 0.014 0.000 1.049 312 K CA 2.226 58.520 56.287 0.010 0.000 0.929 312 K CB -0.239 32.225 32.500 -0.060 0.000 0.714 312 K HN 0.584 nan 8.250 nan 0.000 0.440 313 E N 0.148 120.311 120.200 -0.062 0.000 2.118 313 E HA -0.301 4.041 4.350 -0.014 0.000 0.195 313 E C 2.128 178.759 176.600 0.051 0.000 0.992 313 E CA 1.492 57.864 56.400 -0.048 0.000 0.804 313 E CB -0.037 29.636 29.700 -0.045 0.000 0.741 313 E HN 0.280 nan 8.360 nan 0.000 0.458 314 Q N 0.630 120.454 119.800 0.040 0.000 2.084 314 Q HA -0.179 4.153 4.340 -0.014 0.000 0.202 314 Q C 2.111 178.144 176.000 0.055 0.000 0.978 314 Q CA 2.156 57.987 55.803 0.046 0.000 0.844 314 Q CB -0.316 28.442 28.738 0.033 0.000 0.898 314 Q HN 0.448 nan 8.270 nan 0.000 0.426 315 M N -1.262 118.370 119.600 0.053 0.000 2.175 315 M HA -0.088 4.384 4.480 -0.014 0.000 0.264 315 M C 1.257 177.535 176.300 -0.036 0.000 1.063 315 M CA 1.273 56.569 55.300 -0.007 0.000 1.119 315 M CB -0.100 32.470 32.600 -0.049 0.000 1.377 315 M HN 0.258 nan 8.290 nan 0.000 0.415 316 F N 1.301 121.157 119.950 -0.157 0.000 2.095 316 F HA -0.256 4.263 4.527 -0.014 0.000 0.298 316 F C 2.283 178.063 175.800 -0.033 0.000 1.104 316 F CA 1.685 59.621 58.000 -0.108 0.000 1.232 316 F CB -0.913 38.004 39.000 -0.139 0.000 0.987 316 F HN 0.293 nan 8.300 nan 0.000 0.475 317 N N 0.230 119.032 118.700 0.170 0.000 2.166 317 N HA -0.157 4.575 4.740 -0.014 0.000 0.186 317 N C 1.768 177.254 175.510 -0.040 0.000 1.019 317 N CA 1.363 54.457 53.050 0.074 0.000 0.856 317 N CB -0.450 38.068 38.487 0.051 0.000 0.993 317 N HN 0.455 nan 8.380 nan 0.000 0.426 318 E N 0.775 120.958 120.200 -0.028 0.000 2.047 318 E HA -0.061 4.281 4.350 -0.014 0.000 0.191 318 E C 2.141 178.728 176.600 -0.023 0.000 0.987 318 E CA 0.579 56.970 56.400 -0.015 0.000 0.799 318 E CB -0.145 29.634 29.700 0.132 0.000 0.752 318 E HN 0.255 nan 8.360 nan 0.000 0.449 319 L N 0.711 121.871 121.223 -0.104 0.000 2.079 319 L HA -0.208 4.124 4.340 -0.014 0.000 0.210 319 L C 2.417 179.335 176.870 0.080 0.000 1.081 319 L CA 0.933 55.684 54.840 -0.150 0.000 0.752 319 L CB -0.278 41.323 42.059 -0.762 0.000 0.896 319 L HN 0.165 nan 8.230 nan 0.000 0.433 320 L N -1.402 119.880 121.223 0.099 0.000 2.217 320 L HA -0.111 4.221 4.340 -0.014 0.000 0.211 320 L C 2.328 179.232 176.870 0.057 0.000 1.107 320 L CA 0.930 55.889 54.840 0.198 0.000 0.783 320 L CB -0.482 41.715 42.059 0.229 0.000 0.919 320 L HN 0.228 nan 8.230 nan 0.000 0.442 321 T N -2.004 112.484 114.554 -0.110 0.000 2.953 321 T HA -0.033 4.309 4.350 -0.014 0.000 0.247 321 T C 1.551 176.112 174.700 -0.232 0.000 1.029 321 T CA 0.881 62.820 62.100 -0.268 0.000 1.144 321 T CB -0.112 68.413 68.868 -0.571 0.000 0.870 321 T HN 0.230 nan 8.240 nan 0.000 0.446 322 Y N 1.333 121.658 120.300 0.041 0.000 2.448 322 Y HA 0.222 4.764 4.550 -0.014 0.000 0.289 322 Y C 2.382 178.335 175.900 0.088 0.000 1.114 322 Y CA -0.087 58.042 58.100 0.048 0.000 1.235 322 Y CB 0.150 38.645 38.460 0.058 0.000 1.045 322 Y HN 0.155 nan 8.280 nan 0.000 0.554 323 N N -0.333 118.506 118.700 0.232 0.000 2.564 323 N HA 0.087 4.819 4.740 -0.014 0.000 0.202 323 N C 1.953 177.489 175.510 0.043 0.000 1.052 323 N CA 0.895 54.088 53.050 0.239 0.000 0.872 323 N CB -0.417 38.247 38.487 0.296 0.000 1.303 323 N HN 0.208 nan 8.380 nan 0.000 0.440 324 A N 2.563 125.412 122.820 0.047 0.000 1.917 324 A HA -0.077 4.234 4.320 -0.014 0.000 0.219 324 A C -0.329 177.173 177.584 -0.136 0.000 1.182 324 A CA 1.611 53.567 52.037 -0.134 0.000 0.633 324 A CB -1.567 17.537 19.000 0.173 0.000 0.819 324 A HN 0.179 nan 8.150 nan 0.000 0.448 325 P HA -0.185 nan 4.420 nan 0.000 0.216 325 P C 1.079 178.283 177.300 -0.160 0.000 1.153 325 P CA 1.550 64.575 63.100 -0.126 0.000 0.858 325 P CB -0.254 31.323 31.700 -0.206 0.000 0.789 326 H N -1.274 117.774 119.070 -0.037 0.000 2.353 326 H HA -0.078 4.470 4.556 -0.014 0.000 0.300 326 H C 1.946 177.197 175.328 -0.128 0.000 1.090 326 H CA 1.107 57.119 56.048 -0.059 0.000 1.327 326 H CB -1.028 28.705 29.762 -0.048 0.000 1.383 326 H HN 0.067 nan 8.280 nan 0.000 0.508 327 L N 0.552 121.712 121.223 -0.105 0.000 2.056 327 L HA -0.128 4.204 4.340 -0.014 0.000 0.207 327 L C 2.171 178.906 176.870 -0.224 0.000 1.078 327 L CA 1.324 56.038 54.840 -0.210 0.000 0.749 327 L CB -0.527 41.282 42.059 -0.418 0.000 0.901 327 L HN 0.037 nan 8.230 nan 0.000 0.433 328 M N -0.902 118.562 119.600 -0.227 0.000 2.108 328 M HA -0.216 4.256 4.480 -0.014 0.000 0.261 328 M C 2.329 178.281 176.300 -0.580 0.000 1.066 328 M CA 1.697 56.783 55.300 -0.355 0.000 1.107 328 M CB -1.425 31.032 32.600 -0.238 0.000 1.356 328 M HN 0.412 nan 8.290 nan 0.000 0.406 329 Q N 1.028 120.623 119.800 -0.342 0.000 2.084 329 Q HA -0.148 4.184 4.340 -0.014 0.000 0.202 329 Q C 1.487 177.397 176.000 -0.150 0.000 0.978 329 Q CA 1.802 57.491 55.803 -0.190 0.000 0.844 329 Q CB -0.267 28.485 28.738 0.025 0.000 0.898 329 Q HN 0.411 nan 8.270 nan 0.000 0.426 330 D N -0.340 119.985 120.400 -0.125 0.000 2.144 330 D HA -0.131 4.500 4.640 -0.014 0.000 0.199 330 D C 1.880 178.106 176.300 -0.124 0.000 0.984 330 D CA 1.033 54.975 54.000 -0.096 0.000 0.834 330 D CB -0.093 40.652 40.800 -0.093 0.000 0.955 330 D HN 0.311 nan 8.370 nan 0.000 0.465 331 L N 0.530 121.617 121.223 -0.227 0.000 2.093 331 L HA -0.147 4.185 4.340 -0.014 0.000 0.208 331 L C 2.204 178.940 176.870 -0.224 0.000 1.085 331 L CA 0.895 55.568 54.840 -0.279 0.000 0.755 331 L CB -0.250 41.513 42.059 -0.495 0.000 0.904 331 L HN -0.080 nan 8.230 nan 0.000 0.435 332 D N -0.326 119.912 120.400 -0.269 0.000 2.117 332 D HA -0.158 4.474 4.640 -0.014 0.000 0.197 332 D C 2.064 178.316 176.300 -0.080 0.000 0.987 332 D CA 1.591 55.484 54.000 -0.179 0.000 0.829 332 D CB 0.124 40.827 40.800 -0.162 0.000 0.961 332 D HN 0.146 nan 8.370 nan 0.000 0.460 333 T N -0.710 113.811 114.554 -0.055 0.000 2.821 333 T HA -0.169 4.173 4.350 -0.014 0.000 0.267 333 T C 1.694 176.381 174.700 -0.023 0.000 1.046 333 T CA 1.029 63.114 62.100 -0.026 0.000 1.139 333 T CB -0.528 68.334 68.868 -0.010 0.000 0.871 333 T HN 0.252 nan 8.240 nan 0.000 0.454 334 Y N 1.517 121.737 120.300 -0.133 0.000 2.181 334 Y HA -0.081 4.461 4.550 -0.014 0.000 0.288 334 Y C 2.114 177.930 175.900 -0.139 0.000 1.146 334 Y CA 0.904 58.921 58.100 -0.139 0.000 1.164 334 Y CB -0.417 37.947 38.460 -0.160 0.000 0.982 334 Y HN 0.101 nan 8.280 nan 0.000 0.515 335 L N 0.140 121.331 121.223 -0.053 0.000 2.056 335 L HA 0.129 4.460 4.340 -0.014 0.000 0.207 335 L C 1.725 178.505 176.870 -0.149 0.000 1.078 335 L CA 1.699 56.468 54.840 -0.118 0.000 0.749 335 L CB -1.215 40.782 42.059 -0.102 0.000 0.901 335 L HN 0.529 nan 8.230 nan 0.000 0.433 336 G N -0.960 107.770 108.800 -0.116 0.000 2.582 336 G HA2 -0.354 3.598 3.960 -0.014 0.000 0.288 336 G HA3 -0.354 3.598 3.960 -0.014 0.000 0.288 336 G C 0.771 175.620 174.900 -0.085 0.000 1.247 336 G CA 0.108 45.149 45.100 -0.099 0.000 0.972 336 G HN 0.927 nan 8.290 nan 0.000 0.557 337 G N 0.170 108.921 108.800 -0.081 0.000 3.284 337 G HA2 0.428 4.380 3.960 -0.014 0.000 0.236 337 G HA3 0.428 4.380 3.960 -0.014 0.000 0.236 337 G C 0.816 175.665 174.900 -0.084 0.000 1.158 337 G CA 0.574 45.630 45.100 -0.072 0.000 0.774 337 G HN 0.687 nan 8.290 nan 0.000 0.545 338 R N 0.015 120.457 120.500 -0.097 0.000 2.615 338 R HA 0.241 4.573 4.340 -0.014 0.000 0.270 338 R C 0.752 176.972 176.300 -0.134 0.000 1.081 338 R CA -0.296 55.748 56.100 -0.093 0.000 1.154 338 R CB 1.143 31.393 30.300 -0.083 0.000 1.063 338 R HN 0.170 nan 8.270 nan 0.000 0.519 339 E N 0.737 120.831 120.200 -0.177 0.000 2.047 339 E HA -0.108 4.234 4.350 -0.014 0.000 0.191 339 E C -0.263 175.982 176.600 -0.592 0.000 0.987 339 E CA 1.219 57.355 56.400 -0.440 0.000 0.799 339 E CB 0.206 29.576 29.700 -0.551 0.000 0.752 339 E HN 0.358 nan 8.360 nan 0.000 0.449 340 W N -0.840 120.459 121.300 -0.002 0.000 2.820 340 W HA 0.352 5.004 4.660 -0.012 0.000 0.350 340 W C 0.862 177.368 176.519 -0.022 0.000 1.116 340 W CA -0.830 56.517 57.345 0.004 0.000 1.146 340 W CB 0.416 29.878 29.460 0.004 0.000 1.433 340 W HN -0.175 nan 8.180 nan 0.000 0.561 341 L N 1.004 122.379 121.223 0.253 0.000 2.042 341 L HA -0.081 4.251 4.340 -0.014 0.000 0.210 341 L C 0.242 177.198 176.870 0.143 0.000 1.076 341 L CA 1.445 56.383 54.840 0.163 0.000 0.749 341 L CB -0.397 41.750 42.059 0.147 0.000 0.893 341 L HN 0.278 nan 8.230 nan 0.000 0.432 342 I N -1.246 119.399 120.570 0.125 0.000 2.498 342 I HA 0.543 4.704 4.170 -0.014 0.000 0.290 342 I C 0.607 176.758 176.117 0.056 0.000 1.032 342 I CA -0.107 61.234 61.300 0.068 0.000 1.073 342 I CB 1.452 39.487 38.000 0.058 0.000 1.251 342 I HN 0.172 nan 8.210 nan 0.000 0.426 343 G N 5.659 114.479 108.800 0.034 0.000 2.601 343 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.252 343 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.252 343 G C 0.394 175.349 174.900 0.092 0.000 1.294 343 G CA 0.279 45.403 45.100 0.040 0.000 0.912 343 G HN 0.762 nan 8.290 nan 0.000 0.574 344 M N -0.133 119.521 119.600 0.090 0.000 2.313 344 M HA 0.476 4.948 4.480 -0.014 0.000 0.273 344 M C 0.659 177.083 176.300 0.206 0.000 1.049 344 M CA 0.668 56.068 55.300 0.167 0.000 1.004 344 M CB 0.496 33.157 32.600 0.102 0.000 1.461 344 M HN 1.154 nan 8.290 nan 0.000 0.514 345 S N -0.155 115.531 115.700 -0.024 0.000 2.627 345 S HA 0.628 5.090 4.470 -0.014 0.000 0.283 345 S C -0.480 173.568 174.600 -0.920 0.000 1.127 345 S CA -0.890 57.082 58.200 -0.380 0.000 0.863 345 S CB 2.537 65.615 63.200 -0.203 0.000 1.121 345 S HN 0.126 nan 8.310 nan 0.000 0.479 346 V N 2.477 121.502 119.914 -1.481 0.000 2.763 346 V HA 0.526 4.638 4.120 -0.014 0.000 0.306 346 V C 0.326 175.968 176.094 -0.753 0.000 1.059 346 V CA 1.173 62.620 62.300 -1.422 0.000 1.138 346 V CB 0.589 31.557 31.823 -1.424 0.000 0.940 346 V HN 1.328 nan 8.190 nan 0.000 0.489 347 T N 4.324 118.521 114.554 -0.595 0.000 2.864 347 T HA 0.392 4.733 4.350 -0.014 0.000 0.289 347 T C 0.696 175.049 174.700 -0.578 0.000 1.082 347 T CA -0.205 61.619 62.100 -0.460 0.000 1.009 347 T CB 1.398 70.100 68.868 -0.277 0.000 1.234 347 T HN 0.892 nan 8.240 nan 0.000 0.526 348 W N 0.284 121.225 121.300 -0.600 0.000 2.611 348 W HA 0.227 4.881 4.660 -0.010 0.000 0.251 348 W C 1.395 177.813 176.519 -0.167 0.000 1.265 348 W CA 0.440 57.463 57.345 -0.538 0.000 1.295 348 W CB -1.645 27.628 29.460 -0.312 0.000 1.129 348 W HN 0.803 nan 8.180 nan 0.000 0.630 349 A N 1.687 124.232 122.820 -0.459 0.000 1.930 349 A HA -0.187 4.125 4.320 -0.014 0.000 0.217 349 A C 1.853 179.474 177.584 0.062 0.000 1.175 349 A CA 1.799 53.651 52.037 -0.310 0.000 0.627 349 A CB -0.755 18.046 19.000 -0.332 0.000 0.815 349 A HN 0.154 nan 8.150 nan 0.000 0.443 350 D N -0.601 119.850 120.400 0.084 0.000 2.144 350 D HA -0.104 4.528 4.640 -0.014 0.000 0.200 350 D C 1.586 178.192 176.300 0.511 0.000 0.978 350 D CA 0.926 55.127 54.000 0.336 0.000 0.833 350 D CB -0.319 40.708 40.800 0.378 0.000 0.961 350 D HN 0.387 nan 8.370 nan 0.000 0.470 351 F N 0.493 120.589 119.950 0.243 0.000 2.134 351 F HA -0.168 4.350 4.527 -0.015 0.000 0.299 351 F C 2.367 178.278 175.800 0.186 0.000 1.097 351 F CA 0.304 58.465 58.000 0.267 0.000 1.264 351 F CB -1.329 37.841 39.000 0.282 0.000 1.001 351 F HN 0.003 nan 8.300 nan 0.000 0.479 352 Y N -0.541 119.918 120.300 0.264 0.000 2.293 352 Y HA -0.240 4.302 4.550 -0.014 0.000 0.291 352 Y C 2.486 178.474 175.900 0.147 0.000 1.137 352 Y CA 1.192 59.370 58.100 0.129 0.000 1.202 352 Y CB -0.669 37.836 38.460 0.075 0.000 0.990 352 Y HN 0.255 nan 8.280 nan 0.000 0.537 353 W N 0.849 122.218 121.300 0.114 0.000 2.381 353 W HA -0.171 4.481 4.660 -0.014 0.000 0.301 353 W C 1.957 178.496 176.519 0.033 0.000 1.205 353 W CA 1.696 59.067 57.345 0.043 0.000 1.285 353 W CB -0.197 29.315 29.460 0.085 0.000 1.133 353 W HN 0.081 nan 8.180 nan 0.000 0.521 354 E N 1.318 121.437 120.200 -0.135 0.000 2.077 354 E HA -0.222 4.120 4.350 -0.014 0.000 0.193 354 E C 2.124 178.558 176.600 -0.276 0.000 0.989 354 E CA 1.731 57.990 56.400 -0.236 0.000 0.800 354 E CB -0.636 29.146 29.700 0.137 0.000 0.746 354 E HN 0.421 nan 8.360 nan 0.000 0.452 355 I N 0.145 120.559 120.570 -0.260 0.000 2.202 355 I HA -0.315 3.847 4.170 -0.014 0.000 0.242 355 I C 2.718 178.619 176.117 -0.360 0.000 1.091 355 I CA 0.788 61.890 61.300 -0.330 0.000 1.368 355 I CB -0.246 37.494 38.000 -0.433 0.000 1.058 355 I HN 0.190 nan 8.210 nan 0.000 0.410 356 C N 0.452 119.473 119.300 -0.464 0.000 2.446 356 C HA -0.136 4.316 4.460 -0.014 0.000 0.277 356 C C 3.309 178.102 174.990 -0.327 0.000 1.275 356 C CA 1.359 60.149 59.018 -0.380 0.000 1.727 356 C CB -1.100 26.440 27.740 -0.333 0.000 2.010 356 C HN 0.641 nan 8.230 nan 0.000 0.486 357 S N 0.290 115.633 115.700 -0.595 0.000 2.382 357 S HA -0.184 4.278 4.470 -0.014 0.000 0.228 357 S C 1.572 175.985 174.600 -0.312 0.000 1.027 357 S CA 2.124 59.951 58.200 -0.621 0.000 0.991 357 S CB -1.052 61.370 63.200 -1.297 0.000 0.823 357 S HN 0.607 nan 8.310 nan 0.000 0.469 358 T N 2.224 116.613 114.554 -0.275 0.000 2.720 358 T HA -0.096 4.246 4.350 -0.014 0.000 0.268 358 T C 1.949 176.603 174.700 -0.078 0.000 1.037 358 T CA 2.070 64.084 62.100 -0.144 0.000 1.144 358 T CB -0.940 67.864 68.868 -0.107 0.000 0.864 358 T HN 0.600 nan 8.240 nan 0.000 0.444 359 T N 2.127 116.645 114.554 -0.061 0.000 2.812 359 T HA 0.114 4.456 4.350 -0.014 0.000 0.264 359 T C 1.985 176.796 174.700 0.185 0.000 1.042 359 T CA 0.708 62.846 62.100 0.064 0.000 1.140 359 T CB -0.345 68.561 68.868 0.063 0.000 0.870 359 T HN 0.256 nan 8.240 nan 0.000 0.445 360 L N 0.564 121.844 121.223 0.094 0.000 2.083 360 L HA -0.021 4.311 4.340 -0.014 0.000 0.209 360 L C 2.372 179.341 176.870 0.165 0.000 1.083 360 L CA 1.036 55.967 54.840 0.152 0.000 0.752 360 L CB -0.622 41.504 42.059 0.111 0.000 0.899 360 L HN 0.249 nan 8.230 nan 0.000 0.433 361 L N -0.917 120.342 121.223 0.059 0.000 2.265 361 L HA -0.169 4.163 4.340 -0.014 0.000 0.215 361 L C 2.417 179.284 176.870 -0.005 0.000 1.117 361 L CA 0.470 55.328 54.840 0.030 0.000 0.782 361 L CB -0.348 41.701 42.059 -0.016 0.000 0.914 361 L HN 0.089 nan 8.230 nan 0.000 0.441 362 V N -0.824 119.057 119.914 -0.055 0.000 2.358 362 V HA -0.255 3.857 4.120 -0.014 0.000 0.246 362 V C 1.909 177.788 176.094 -0.359 0.000 1.047 362 V CA 1.858 63.997 62.300 -0.268 0.000 1.035 362 V CB -0.487 31.051 31.823 -0.475 0.000 0.658 362 V HN 0.301 nan 8.190 nan 0.000 0.452 363 F N -0.366 119.623 119.950 0.066 0.000 2.698 363 F HA 0.280 4.798 4.527 -0.014 0.000 0.295 363 F C 1.232 177.085 175.800 0.088 0.000 1.124 363 F CA 0.322 58.378 58.000 0.094 0.000 1.426 363 F CB 0.275 39.392 39.000 0.195 0.000 1.120 363 F HN -0.008 nan 8.300 nan 0.000 0.583 364 K N 0.172 120.702 120.400 0.218 0.000 2.895 364 K HA 0.338 4.650 4.320 -0.014 0.000 0.191 364 K C -2.417 174.240 176.600 0.095 0.000 1.117 364 K CA -1.875 54.504 56.287 0.154 0.000 0.988 364 K CB 0.755 33.366 32.500 0.184 0.000 1.181 364 K HN -0.254 nan 8.250 nan 0.000 0.598 365 P HA -0.190 nan 4.420 nan 0.000 0.217 365 P C 0.178 177.502 177.300 0.041 0.000 1.148 365 P CA 1.317 64.436 63.100 0.031 0.000 0.834 365 P CB 0.186 31.894 31.700 0.012 0.000 0.783 366 D N -1.357 119.071 120.400 0.047 0.000 2.325 366 D HA -0.024 4.607 4.640 -0.014 0.000 0.225 366 D C 1.574 177.914 176.300 0.068 0.000 1.096 366 D CA -0.213 53.814 54.000 0.045 0.000 0.844 366 D CB -0.980 39.837 40.800 0.029 0.000 0.925 366 D HN 0.031 nan 8.370 nan 0.000 0.513 367 L N 0.080 121.359 121.223 0.094 0.000 2.051 367 L HA -0.144 4.188 4.340 -0.014 0.000 0.214 367 L C 1.538 178.515 176.870 0.177 0.000 1.076 367 L CA 1.808 56.728 54.840 0.134 0.000 0.758 367 L CB -0.181 41.969 42.059 0.151 0.000 0.890 367 L HN 0.185 nan 8.230 nan 0.000 0.433 368 L N -1.201 120.122 121.223 0.166 0.000 2.769 368 L HA 0.144 4.476 4.340 -0.014 0.000 0.240 368 L C 1.167 178.106 176.870 0.114 0.000 1.163 368 L CA -0.317 54.651 54.840 0.214 0.000 0.962 368 L CB -0.353 41.849 42.059 0.237 0.000 1.258 368 L HN 0.087 nan 8.230 nan 0.000 0.513 369 D N 0.953 121.384 120.400 0.052 0.000 2.221 369 D HA -0.166 4.465 4.640 -0.014 0.000 0.204 369 D C 1.310 177.570 176.300 -0.068 0.000 0.982 369 D CA 1.334 55.335 54.000 0.001 0.000 0.857 369 D CB -0.074 40.724 40.800 -0.003 0.000 0.934 369 D HN 0.447 nan 8.370 nan 0.000 0.475 370 N N -0.591 118.002 118.700 -0.179 0.000 2.280 370 N HA -0.005 4.726 4.740 -0.014 0.000 0.192 370 N C -0.223 174.923 175.510 -0.607 0.000 1.109 370 N CA 0.051 52.869 53.050 -0.387 0.000 0.855 370 N CB 0.494 38.683 38.487 -0.498 0.000 0.974 370 N HN 0.164 nan 8.380 nan 0.000 0.482 371 H N -0.043 119.045 119.070 0.029 0.000 2.379 371 H HA 0.157 4.705 4.556 -0.014 0.000 0.229 371 H C -1.869 173.484 175.328 0.042 0.000 1.423 371 H CA -1.495 54.569 56.048 0.027 0.000 1.375 371 H CB 0.962 30.743 29.762 0.031 0.000 1.592 371 H HN 0.172 nan 8.280 nan 0.000 0.507 372 P HA -0.140 nan 4.420 nan 0.000 0.219 372 P C 1.372 178.717 177.300 0.074 0.000 1.146 372 P CA 0.860 64.002 63.100 0.071 0.000 0.808 372 P CB 0.435 32.153 31.700 0.030 0.000 0.779 373 R N -0.500 120.040 120.500 0.066 0.000 2.148 373 R HA 0.052 4.383 4.340 -0.014 0.000 0.227 373 R C 2.522 178.851 176.300 0.048 0.000 1.103 373 R CA 0.794 56.913 56.100 0.032 0.000 0.983 373 R CB -0.631 29.671 30.300 0.003 0.000 0.874 373 R HN 0.279 nan 8.270 nan 0.000 0.451 374 L N 0.041 121.321 121.223 0.096 0.000 2.240 374 L HA -0.076 4.256 4.340 -0.014 0.000 0.211 374 L C 2.164 179.239 176.870 0.341 0.000 1.106 374 L CA 0.563 55.497 54.840 0.156 0.000 0.793 374 L CB -0.118 42.028 42.059 0.146 0.000 0.927 374 L HN 0.011 nan 8.230 nan 0.000 0.446 375 V N -0.685 119.369 119.914 0.234 0.000 2.453 375 V HA -0.215 3.897 4.120 -0.014 0.000 0.247 375 V C 2.506 178.687 176.094 0.144 0.000 1.048 375 V CA 2.045 64.460 62.300 0.192 0.000 1.049 375 V CB -0.409 31.491 31.823 0.127 0.000 0.672 375 V HN 0.431 nan 8.190 nan 0.000 0.457 376 T N 0.601 115.214 114.554 0.099 0.000 2.788 376 T HA -0.174 4.168 4.350 -0.014 0.000 0.268 376 T C 1.883 176.615 174.700 0.053 0.000 1.044 376 T CA 1.649 63.778 62.100 0.048 0.000 1.139 376 T CB -0.297 68.572 68.868 0.001 0.000 0.867 376 T HN 0.277 nan 8.240 nan 0.000 0.454 377 L N 1.262 122.545 121.223 0.101 0.000 2.046 377 L HA 0.004 4.336 4.340 -0.014 0.000 0.208 377 L C 2.427 179.453 176.870 0.260 0.000 1.077 377 L CA 1.678 56.601 54.840 0.138 0.000 0.747 377 L CB -0.471 41.704 42.059 0.193 0.000 0.896 377 L HN 0.067 nan 8.230 nan 0.000 0.432 378 R N -0.401 120.284 120.500 0.308 0.000 2.083 378 R HA -0.174 4.158 4.340 -0.014 0.000 0.237 378 R C 2.261 178.659 176.300 0.164 0.000 1.137 378 R CA 1.923 58.154 56.100 0.218 0.000 0.951 378 R CB -0.324 30.047 30.300 0.119 0.000 0.851 378 R HN 0.379 nan 8.270 nan 0.000 0.434 379 K N 0.523 120.996 120.400 0.123 0.000 2.147 379 K HA -0.143 4.169 4.320 -0.014 0.000 0.205 379 K C 1.992 178.656 176.600 0.107 0.000 1.049 379 K CA 1.260 57.602 56.287 0.092 0.000 0.936 379 K CB -0.009 32.527 32.500 0.061 0.000 0.722 379 K HN 0.142 nan 8.250 nan 0.000 0.446 380 K N 0.526 120.985 120.400 0.099 0.000 2.057 380 K HA -0.085 4.226 4.320 -0.014 0.000 0.206 380 K C 2.069 178.851 176.600 0.302 0.000 1.050 380 K CA 1.007 57.356 56.287 0.104 0.000 0.935 380 K CB -0.030 32.378 32.500 -0.153 0.000 0.715 380 K HN -0.077 nan 8.250 nan 0.000 0.439 381 V N 1.778 121.914 119.914 0.370 0.000 2.307 381 V HA -0.251 3.861 4.120 -0.014 0.000 0.245 381 V C 2.019 178.270 176.094 0.260 0.000 1.045 381 V CA 1.699 64.266 62.300 0.445 0.000 1.024 381 V CB -0.434 31.677 31.823 0.480 0.000 0.651 381 V HN 0.354 nan 8.190 nan 0.000 0.449 382 Q N -0.236 119.673 119.800 0.182 0.000 2.364 382 Q HA -0.044 4.287 4.340 -0.014 0.000 0.207 382 Q C 2.125 178.179 176.000 0.090 0.000 0.970 382 Q CA 1.271 57.133 55.803 0.099 0.000 0.888 382 Q CB -0.265 28.519 28.738 0.077 0.000 0.951 382 Q HN 0.680 nan 8.270 nan 0.000 0.469 383 A N 0.599 123.498 122.820 0.131 0.000 2.132 383 A HA 0.087 4.398 4.320 -0.014 0.000 0.213 383 A C 0.934 178.604 177.584 0.142 0.000 1.154 383 A CA -0.183 51.925 52.037 0.119 0.000 0.753 383 A CB 0.012 19.083 19.000 0.119 0.000 0.826 383 A HN 0.216 nan 8.150 nan 0.000 0.469 384 I N 1.121 121.808 120.570 0.195 0.000 2.742 384 I HA -0.004 4.158 4.170 -0.014 0.000 0.287 384 I C -1.398 174.799 176.117 0.134 0.000 1.186 384 I CA -1.211 60.218 61.300 0.217 0.000 1.417 384 I CB 0.865 39.055 38.000 0.317 0.000 1.377 384 I HN 0.101 nan 8.210 nan 0.000 0.556 385 P HA -0.300 nan 4.420 nan 0.000 0.217 385 P C 1.375 178.706 177.300 0.052 0.000 1.162 385 P CA 1.888 65.027 63.100 0.065 0.000 0.901 385 P CB 0.199 31.930 31.700 0.051 0.000 0.793 386 A N -1.162 121.689 122.820 0.052 0.000 1.930 386 A HA -0.134 4.178 4.320 -0.014 0.000 0.217 386 A C 2.304 179.918 177.584 0.050 0.000 1.175 386 A CA 1.737 53.801 52.037 0.044 0.000 0.627 386 A CB -1.564 17.440 19.000 0.008 0.000 0.815 386 A HN 0.056 nan 8.150 nan 0.000 0.443 387 V N -0.303 119.622 119.914 0.018 0.000 2.323 387 V HA -0.161 3.950 4.120 -0.014 0.000 0.244 387 V C 3.042 179.091 176.094 -0.075 0.000 1.041 387 V CA 1.665 63.887 62.300 -0.130 0.000 1.025 387 V CB -1.234 30.441 31.823 -0.247 0.000 0.656 387 V HN 0.584 nan 8.190 nan 0.000 0.451 388 A N 0.779 123.589 122.820 -0.016 0.000 1.908 388 A HA -0.327 3.984 4.320 -0.014 0.000 0.218 388 A C 2.064 179.641 177.584 -0.012 0.000 1.181 388 A CA 2.535 54.565 52.037 -0.012 0.000 0.627 388 A CB -0.938 18.073 19.000 0.018 0.000 0.818 388 A HN 0.634 nan 8.150 nan 0.000 0.445 389 N N -1.141 117.574 118.700 0.024 0.000 2.120 389 N HA -0.198 4.534 4.740 -0.014 0.000 0.188 389 N C 1.659 177.204 175.510 0.059 0.000 1.024 389 N CA 1.904 54.977 53.050 0.038 0.000 0.852 389 N CB -0.381 38.144 38.487 0.064 0.000 1.003 389 N HN 0.738 nan 8.380 nan 0.000 0.424 390 W N 0.952 122.201 121.300 -0.084 0.000 2.379 390 W HA -0.091 4.561 4.660 -0.013 0.000 0.307 390 W C 1.542 178.016 176.519 -0.075 0.000 1.200 390 W CA 0.796 58.094 57.345 -0.078 0.000 1.297 390 W CB -0.387 28.997 29.460 -0.126 0.000 1.140 390 W HN 0.076 nan 8.180 nan 0.000 0.507 391 I N 1.228 121.617 120.570 -0.301 0.000 2.264 391 I HA -0.351 3.810 4.170 -0.014 0.000 0.248 391 I C 2.584 178.525 176.117 -0.294 0.000 1.111 391 I CA 1.736 62.834 61.300 -0.336 0.000 1.382 391 I CB -0.585 37.325 38.000 -0.151 0.000 1.060 391 I HN -0.031 nan 8.210 nan 0.000 0.418 392 K N 0.953 121.230 120.400 -0.204 0.000 2.155 392 K HA -0.076 4.236 4.320 -0.014 0.000 0.203 392 K C 2.126 178.612 176.600 -0.189 0.000 1.052 392 K CA 1.006 57.201 56.287 -0.153 0.000 0.948 392 K CB 0.151 32.599 32.500 -0.085 0.000 0.728 392 K HN 0.234 nan 8.250 nan 0.000 0.448 393 R N 0.544 120.896 120.500 -0.248 0.000 2.265 393 R HA 0.056 4.387 4.340 -0.014 0.000 0.194 393 R C 0.338 176.405 176.300 -0.387 0.000 0.931 393 R CA -0.129 55.829 56.100 -0.237 0.000 1.032 393 R CB 0.182 30.412 30.300 -0.117 0.000 0.980 393 R HN 0.180 nan 8.270 nan 0.000 0.497 394 R N 2.267 122.317 120.500 -0.749 0.000 2.734 394 R HA 0.146 4.478 4.340 -0.014 0.000 0.266 394 R C -2.431 173.647 176.300 -0.370 0.000 1.044 394 R CA -1.413 54.169 56.100 -0.864 0.000 1.128 394 R CB -0.586 28.923 30.300 -1.319 0.000 1.010 394 R HN -0.254 nan 8.270 nan 0.000 0.461 395 P HA -0.036 nan 4.420 nan 0.000 0.265 395 P C -0.990 176.256 177.300 -0.091 0.000 1.193 395 P CA 0.167 63.210 63.100 -0.095 0.000 0.765 395 P CB 0.545 32.234 31.700 -0.017 0.000 0.823 396 Q N 1.574 121.328 119.800 -0.076 0.000 2.307 396 Q HA 0.359 4.691 4.340 -0.014 0.000 0.259 396 Q C 0.196 176.173 176.000 -0.040 0.000 0.998 396 Q CA -0.050 55.714 55.803 -0.065 0.000 0.923 396 Q CB 0.496 29.195 28.738 -0.065 0.000 1.196 396 Q HN 0.498 nan 8.270 nan 0.000 0.416 397 T N -1.506 113.030 114.554 -0.029 0.000 2.906 397 T HA 0.335 4.677 4.350 -0.014 0.000 0.295 397 T C 0.528 175.214 174.700 -0.024 0.000 1.075 397 T CA -1.011 61.079 62.100 -0.016 0.000 1.005 397 T CB 1.824 70.697 68.868 0.009 0.000 1.136 397 T HN 0.330 nan 8.240 nan 0.000 0.498 398 K N 0.518 120.903 120.400 -0.026 0.000 2.002 398 K HA 0.213 4.525 4.320 -0.014 0.000 0.209 398 K C 0.564 177.152 176.600 -0.019 0.000 1.048 398 K CA 1.271 57.533 56.287 -0.041 0.000 0.930 398 K CB -0.643 31.834 32.500 -0.040 0.000 0.714 398 K HN 0.681 nan 8.250 nan 0.000 0.438 399 L N 0.000 121.232 121.223 0.015 0.000 2.949 399 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 399 L CA 0.000 54.859 54.840 0.032 0.000 0.813 399 L CB 0.000 42.090 42.059 0.052 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502