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 2vv2_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLXXXXKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXX PLLQEIYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 1.004 116.701 115.700 -0.004 0.000 2.402 208 S HA -0.229 4.243 4.470 0.002 0.000 0.233 208 S C 1.635 176.236 174.600 0.001 0.000 1.030 208 S CA 1.658 59.855 58.200 -0.005 0.000 1.003 208 S CB -0.044 63.151 63.200 -0.008 0.000 0.813 208 S HN 0.566 nan 8.310 nan 0.000 0.477 209 A N 1.597 124.418 122.820 0.003 0.000 1.902 209 A HA -0.177 4.144 4.320 0.002 0.000 0.217 209 A C 1.954 179.546 177.584 0.012 0.000 1.181 209 A CA 1.909 53.950 52.037 0.008 0.000 0.623 209 A CB -0.725 18.279 19.000 0.007 0.000 0.818 209 A HN 0.486 nan 8.150 nan 0.000 0.443 210 D N -0.171 120.235 120.400 0.010 0.000 2.178 210 D HA -0.078 4.563 4.640 0.002 0.000 0.202 210 D C 1.780 178.091 176.300 0.018 0.000 0.974 210 D CA 0.975 54.982 54.000 0.012 0.000 0.841 210 D CB -0.236 40.568 40.800 0.007 0.000 0.953 210 D HN 0.428 nan 8.370 nan 0.000 0.478 211 L N -0.173 121.060 121.223 0.016 0.000 2.109 211 L HA 0.002 4.344 4.340 0.002 0.000 0.207 211 L C 2.679 179.568 176.870 0.033 0.000 1.086 211 L CA 0.755 55.608 54.840 0.022 0.000 0.760 211 L CB -0.207 41.856 42.059 0.007 0.000 0.910 211 L HN -0.032 nan 8.230 nan 0.000 0.437 212 R N -0.263 120.253 120.500 0.027 0.000 2.189 212 R HA -0.004 4.337 4.340 0.002 0.000 0.218 212 R C 2.243 178.576 176.300 0.054 0.000 1.074 212 R CA 0.988 57.108 56.100 0.033 0.000 0.991 212 R CB -0.232 30.080 30.300 0.019 0.000 0.883 212 R HN 0.315 nan 8.270 nan 0.000 0.457 213 A N 1.314 124.166 122.820 0.054 0.000 1.930 213 A HA -0.103 4.218 4.320 0.002 0.000 0.215 213 A C 2.059 179.706 177.584 0.106 0.000 1.176 213 A CA 0.667 52.746 52.037 0.070 0.000 0.632 213 A CB -0.256 18.771 19.000 0.044 0.000 0.819 213 A HN 0.206 nan 8.150 nan 0.000 0.445 214 L N -0.150 121.127 121.223 0.090 0.000 2.093 214 L HA 0.012 4.354 4.340 0.002 0.000 0.208 214 L C 2.522 179.500 176.870 0.180 0.000 1.085 214 L CA 2.140 57.053 54.840 0.122 0.000 0.755 214 L CB -0.774 41.335 42.059 0.083 0.000 0.904 214 L HN 0.305 nan 8.230 nan 0.000 0.435 215 A N -0.752 122.151 122.820 0.138 0.000 1.898 215 A HA -0.167 4.155 4.320 0.002 0.000 0.216 215 A C 2.375 180.068 177.584 0.182 0.000 1.181 215 A CA 1.542 53.665 52.037 0.142 0.000 0.620 215 A CB -0.578 18.474 19.000 0.086 0.000 0.819 215 A HN 0.354 nan 8.150 nan 0.000 0.442 216 K N -0.464 120.039 120.400 0.171 0.000 2.097 216 K HA -0.194 4.127 4.320 0.002 0.000 0.205 216 K C 1.881 178.626 176.600 0.241 0.000 1.050 216 K CA 1.969 58.378 56.287 0.203 0.000 0.938 216 K CB -0.543 32.047 32.500 0.151 0.000 0.718 216 K HN 0.719 nan 8.250 nan 0.000 0.442 217 H N 0.611 119.764 119.070 0.139 0.000 2.353 217 H HA -0.023 4.534 4.556 0.002 0.000 0.300 217 H C 2.032 177.459 175.328 0.164 0.000 1.090 217 H CA 2.017 58.138 56.048 0.123 0.000 1.327 217 H CB -0.143 29.669 29.762 0.083 0.000 1.383 217 H HN 0.077 nan 8.280 nan 0.000 0.508 218 L N -0.971 120.342 121.223 0.151 0.000 2.056 218 L HA -0.159 4.183 4.340 0.002 0.000 0.207 218 L C 2.259 179.305 176.870 0.292 0.000 1.078 218 L CA 1.316 56.282 54.840 0.210 0.000 0.749 218 L CB -0.638 41.598 42.059 0.294 0.000 0.901 218 L HN 0.324 nan 8.230 nan 0.000 0.433 219 Y N 1.348 121.728 120.300 0.133 0.000 2.128 219 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 219 Y C 2.294 178.310 175.900 0.193 0.000 1.154 219 Y CA 1.698 59.872 58.100 0.122 0.000 1.149 219 Y CB -0.339 38.162 38.460 0.068 0.000 0.976 219 Y HN 0.230 nan 8.280 nan 0.000 0.505 220 D N -0.824 119.581 120.400 0.009 0.000 2.077 220 D HA -0.212 4.429 4.640 0.002 0.000 0.193 220 D C 2.491 178.758 176.300 -0.056 0.000 0.989 220 D CA 1.824 55.770 54.000 -0.091 0.000 0.831 220 D CB -0.898 39.896 40.800 -0.009 0.000 0.979 220 D HN 0.370 nan 8.370 nan 0.000 0.449 221 S N -0.482 115.194 115.700 -0.040 0.000 2.392 221 S HA -0.272 4.199 4.470 0.002 0.000 0.232 221 S C 2.109 176.826 174.600 0.195 0.000 1.041 221 S CA 1.329 59.537 58.200 0.014 0.000 1.026 221 S CB -0.574 62.567 63.200 -0.097 0.000 0.845 221 S HN 0.382 nan 8.310 nan 0.000 0.465 222 Y N 1.406 121.811 120.300 0.175 0.000 2.181 222 Y HA -0.050 4.501 4.550 0.003 0.000 0.288 222 Y C 1.999 177.933 175.900 0.057 0.000 1.146 222 Y CA 1.649 59.821 58.100 0.120 0.000 1.164 222 Y CB -0.359 38.122 38.460 0.036 0.000 0.982 222 Y HN 0.250 nan 8.280 nan 0.000 0.515 223 I N 1.254 121.829 120.570 0.009 0.000 2.286 223 I HA -0.277 3.895 4.170 0.002 0.000 0.248 223 I C 2.385 178.419 176.117 -0.139 0.000 1.115 223 I CA 1.677 62.900 61.300 -0.128 0.000 1.392 223 I CB -1.166 36.693 38.000 -0.235 0.000 1.065 223 I HN 0.353 nan 8.210 nan 0.000 0.418 224 K N 0.496 120.823 120.400 -0.122 0.000 2.103 224 K HA -0.071 4.251 4.320 0.002 0.000 0.204 224 K C 2.050 178.521 176.600 -0.216 0.000 1.052 224 K CA 1.308 57.517 56.287 -0.131 0.000 0.945 224 K CB 0.186 32.630 32.500 -0.094 0.000 0.722 224 K HN 0.109 nan 8.250 nan 0.000 0.443 225 S N -0.095 115.400 115.700 -0.341 0.000 2.470 225 S HA 0.099 4.571 4.470 0.002 0.000 0.225 225 S C -0.297 173.714 174.600 -0.981 0.000 1.006 225 S CA 0.310 58.112 58.200 -0.663 0.000 0.934 225 S CB 0.047 62.749 63.200 -0.830 0.000 0.778 225 S HN 0.144 nan 8.310 nan 0.000 0.517 226 F N 1.579 121.338 119.950 -0.318 0.000 2.460 226 F HA 0.402 4.931 4.527 0.002 0.000 0.341 226 F C -1.676 173.974 175.800 -0.249 0.000 1.130 226 F CA -2.382 55.414 58.000 -0.340 0.000 0.962 226 F CB 1.431 40.082 39.000 -0.581 0.000 1.171 226 F HN -0.145 nan 8.300 nan 0.000 0.436 227 P HA -0.076 nan 4.420 nan 0.000 0.214 227 P C 0.442 177.745 177.300 0.004 0.000 1.162 227 P CA 0.942 64.030 63.100 -0.020 0.000 0.871 227 P CB 1.065 32.755 31.700 -0.018 0.000 0.783 228 L N 2.181 123.415 121.223 0.018 0.000 2.385 228 L HA 0.140 4.481 4.340 0.002 0.000 0.285 228 L C 0.786 177.668 176.870 0.020 0.000 1.125 228 L CA -0.321 54.535 54.840 0.025 0.000 0.890 228 L CB 0.193 42.270 42.059 0.030 0.000 1.251 228 L HN 0.140 nan 8.230 nan 0.000 0.445 229 T N -0.558 114.020 114.554 0.039 0.000 2.770 229 T HA 0.094 4.445 4.350 0.002 0.000 0.281 229 T C 1.052 175.814 174.700 0.103 0.000 0.981 229 T CA -0.580 61.569 62.100 0.081 0.000 0.955 229 T CB 1.509 70.457 68.868 0.134 0.000 1.060 229 T HN 0.505 nan 8.240 nan 0.000 0.531 230 K N -0.083 120.405 120.400 0.147 0.000 2.103 230 K HA 0.027 4.348 4.320 0.002 0.000 0.204 230 K C 2.459 179.121 176.600 0.104 0.000 1.052 230 K CA 0.942 57.301 56.287 0.121 0.000 0.945 230 K CB -0.767 31.812 32.500 0.130 0.000 0.722 230 K HN 0.691 nan 8.250 nan 0.000 0.443 231 A N 1.649 124.538 122.820 0.115 0.000 1.902 231 A HA -0.167 4.155 4.320 0.002 0.000 0.217 231 A C 1.972 179.604 177.584 0.079 0.000 1.181 231 A CA 1.471 53.563 52.037 0.093 0.000 0.623 231 A CB -0.345 18.718 19.000 0.105 0.000 0.818 231 A HN 0.241 nan 8.150 nan 0.000 0.443 232 K N -0.583 119.866 120.400 0.082 0.000 2.002 232 K HA -0.083 4.239 4.320 0.002 0.000 0.209 232 K C 2.303 178.946 176.600 0.071 0.000 1.048 232 K CA 1.187 57.515 56.287 0.069 0.000 0.930 232 K CB -0.340 32.198 32.500 0.063 0.000 0.714 232 K HN 0.425 nan 8.250 nan 0.000 0.438 233 A N 1.483 124.350 122.820 0.078 0.000 2.019 233 A HA -0.145 4.177 4.320 0.002 0.000 0.219 233 A C 2.013 179.651 177.584 0.089 0.000 1.164 233 A CA 1.143 53.234 52.037 0.089 0.000 0.644 233 A CB -0.250 18.805 19.000 0.092 0.000 0.805 233 A HN 0.138 nan 8.150 nan 0.000 0.449 234 R N -0.402 120.144 120.500 0.078 0.000 2.062 234 R HA 0.008 4.349 4.340 0.002 0.000 0.229 234 R C 2.476 178.808 176.300 0.053 0.000 1.128 234 R CA 1.394 57.535 56.100 0.067 0.000 0.960 234 R CB -1.255 29.081 30.300 0.059 0.000 0.855 234 R HN 0.502 nan 8.270 nan 0.000 0.432 235 A N 1.177 124.026 122.820 0.049 0.000 1.940 235 A HA -0.137 4.184 4.320 0.002 0.000 0.219 235 A C 2.311 179.914 177.584 0.032 0.000 1.176 235 A CA 1.342 53.401 52.037 0.036 0.000 0.631 235 A CB -0.544 18.479 19.000 0.037 0.000 0.814 235 A HN 0.223 nan 8.150 nan 0.000 0.446 236 I N -0.696 119.901 120.570 0.045 0.000 2.252 236 I HA -0.228 3.944 4.170 0.002 0.000 0.245 236 I C 2.282 178.412 176.117 0.022 0.000 1.102 236 I CA 1.053 62.379 61.300 0.042 0.000 1.385 236 I CB -0.322 37.722 38.000 0.074 0.000 1.064 236 I HN 0.264 nan 8.210 nan 0.000 0.414 237 L N 0.299 121.549 121.223 0.045 0.000 2.201 237 L HA -0.166 4.175 4.340 0.002 0.000 0.212 237 L C 2.648 179.506 176.870 -0.021 0.000 1.105 237 L CA 1.787 56.642 54.840 0.024 0.000 0.775 237 L CB -0.698 41.422 42.059 0.102 0.000 0.913 237 L HN 0.443 nan 8.230 nan 0.000 0.440 238 T N -5.097 109.455 114.554 -0.003 0.000 3.044 238 T HA 0.291 4.643 4.350 0.002 0.000 0.255 238 T C 1.523 176.208 174.700 -0.025 0.000 1.073 238 T CA 0.654 62.747 62.100 -0.012 0.000 1.125 238 T CB 0.826 69.696 68.868 0.004 0.000 0.908 238 T HN 0.404 nan 8.240 nan 0.000 0.480 239 G N 1.272 110.060 108.800 -0.021 0.000 2.376 239 G HA2 -0.198 3.764 3.960 0.002 0.000 0.208 239 G HA3 -0.198 3.764 3.960 0.002 0.000 0.208 239 G C 0.168 175.063 174.900 -0.008 0.000 1.032 239 G CA 0.153 45.239 45.100 -0.023 0.000 0.641 239 G HN 0.803 nan 8.290 nan 0.000 0.503 244 K N 2.850 123.261 120.400 0.018 0.000 2.228 244 K HA 0.334 4.655 4.320 0.002 0.000 0.284 244 K C -0.628 175.990 176.600 0.029 0.000 1.088 244 K CA 0.050 56.353 56.287 0.026 0.000 0.941 244 K CB 0.454 32.976 32.500 0.036 0.000 1.158 244 K HN 0.088 nan 8.250 nan 0.000 0.438 245 S N 5.706 121.416 115.700 0.016 0.000 2.562 245 S HA 0.208 4.680 4.470 0.002 0.000 0.281 245 S C -2.066 172.562 174.600 0.046 0.000 1.333 245 S CA -0.879 57.326 58.200 0.008 0.000 1.052 245 S CB 0.481 63.665 63.200 -0.027 0.000 0.884 245 S HN 0.564 nan 8.310 nan 0.000 0.506 246 P HA 0.267 nan 4.420 nan 0.000 0.276 246 P C -0.757 176.647 177.300 0.172 0.000 1.252 246 P CA -0.628 62.562 63.100 0.150 0.000 0.802 246 P CB 0.385 32.197 31.700 0.188 0.000 1.035 247 F N 1.656 121.681 119.950 0.125 0.000 2.466 247 F HA 0.199 4.727 4.527 0.002 0.000 0.363 247 F C -0.283 175.629 175.800 0.188 0.000 1.109 247 F CA -0.267 57.810 58.000 0.128 0.000 1.161 247 F CB 0.209 39.276 39.000 0.112 0.000 1.117 247 F HN -0.091 nan 8.300 nan 0.000 0.539 248 V N 8.337 128.188 119.914 -0.104 0.000 2.455 248 V HA 0.134 4.255 4.120 0.002 0.000 0.273 248 V C 0.374 176.600 176.094 0.220 0.000 1.045 248 V CA -0.371 62.027 62.300 0.164 0.000 0.976 248 V CB 0.777 32.666 31.823 0.109 0.000 0.993 248 V HN 0.522 nan 8.190 nan 0.000 0.475 249 I N 6.493 127.264 120.570 0.335 0.000 2.307 249 I HA 0.287 4.459 4.170 0.002 0.000 0.289 249 I C 0.365 176.514 176.117 0.052 0.000 1.021 249 I CA -0.262 61.129 61.300 0.152 0.000 1.224 249 I CB 0.604 38.702 38.000 0.163 0.000 1.376 249 I HN 0.828 nan 8.210 nan 0.000 0.470 250 Y N 2.986 123.189 120.300 -0.162 0.000 2.471 250 Y HA 0.410 4.961 4.550 0.002 0.000 0.249 250 Y C -0.128 175.564 175.900 -0.346 0.000 1.116 250 Y CA -0.755 57.256 58.100 -0.148 0.000 1.240 250 Y CB 0.246 38.687 38.460 -0.032 0.000 1.251 250 Y HN 0.519 nan 8.280 nan 0.000 0.527 251 D N -1.380 118.364 120.400 -1.093 0.000 2.759 251 D HA 0.139 4.781 4.640 0.002 0.000 0.321 251 D C 0.574 176.363 176.300 -0.852 0.000 1.267 251 D CA -0.719 52.772 54.000 -0.848 0.000 0.933 251 D CB 0.553 41.067 40.800 -0.477 0.000 1.431 251 D HN -0.066 nan 8.370 nan 0.000 0.504 252 M N 0.321 119.718 119.600 -0.339 0.000 2.149 252 M HA -0.017 4.464 4.480 0.002 0.000 0.261 252 M C 1.066 177.256 176.300 -0.183 0.000 1.064 252 M CA 1.948 57.164 55.300 -0.141 0.000 1.102 252 M CB -0.973 31.629 32.600 0.003 0.000 1.369 252 M HN 0.479 nan 8.290 nan 0.000 0.408 253 N N -0.874 117.698 118.700 -0.213 0.000 2.250 253 N HA -0.075 4.666 4.740 0.002 0.000 0.181 253 N C 1.584 176.999 175.510 -0.158 0.000 1.017 253 N CA 1.520 54.478 53.050 -0.153 0.000 0.866 253 N CB -0.550 37.870 38.487 -0.112 0.000 0.985 253 N HN 0.452 nan 8.380 nan 0.000 0.429 254 S N 0.172 115.695 115.700 -0.295 0.000 2.469 254 S HA -0.051 4.421 4.470 0.002 0.000 0.238 254 S C 1.750 176.344 174.600 -0.009 0.000 0.998 254 S CA 0.429 58.546 58.200 -0.139 0.000 0.957 254 S CB -0.371 62.509 63.200 -0.533 0.000 0.764 254 S HN 0.232 nan 8.310 nan 0.000 0.514 255 L N 0.576 121.695 121.223 -0.174 0.000 2.022 255 L HA 0.257 4.598 4.340 0.002 0.000 0.204 255 L C 2.463 179.239 176.870 -0.158 0.000 1.076 255 L CA 1.501 56.270 54.840 -0.119 0.000 0.749 255 L CB -0.633 41.380 42.059 -0.076 0.000 0.903 255 L HN 0.139 nan 8.230 nan 0.000 0.439 256 M N -0.841 118.676 119.600 -0.138 0.000 2.089 256 M HA -0.312 4.169 4.480 0.002 0.000 0.257 256 M C 2.351 178.530 176.300 -0.201 0.000 1.071 256 M CA 2.428 57.635 55.300 -0.155 0.000 1.096 256 M CB -0.637 31.900 32.600 -0.104 0.000 1.330 256 M HN 0.408 nan 8.290 nan 0.000 0.403 257 M N -1.074 118.433 119.600 -0.154 0.000 2.229 257 M HA -0.079 4.403 4.480 0.002 0.000 0.264 257 M C 1.904 177.937 176.300 -0.445 0.000 1.063 257 M CA 1.846 57.038 55.300 -0.180 0.000 1.114 257 M CB -0.519 32.090 32.600 0.015 0.000 1.387 257 M HN 0.368 nan 8.290 nan 0.000 0.420 258 G N 0.107 108.573 108.800 -0.557 0.000 2.432 258 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 258 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 258 G C 1.238 175.747 174.900 -0.651 0.000 1.135 258 G CA 0.882 45.489 45.100 -0.822 0.000 0.767 258 G HN 0.593 nan 8.290 nan 0.000 0.550 259 E N 0.681 120.483 120.200 -0.664 0.000 2.072 259 E HA -0.101 4.251 4.350 0.002 0.000 0.191 259 E C 1.872 178.177 176.600 -0.491 0.000 0.985 259 E CA 1.113 57.013 56.400 -0.834 0.000 0.801 259 E CB -0.081 29.232 29.700 -0.644 0.000 0.750 259 E HN 0.297 nan 8.360 nan 0.000 0.452 260 D N 0.335 120.523 120.400 -0.353 0.000 2.269 260 D HA -0.075 4.567 4.640 0.002 0.000 0.208 260 D C 1.765 177.941 176.300 -0.206 0.000 0.963 260 D CA 0.693 54.555 54.000 -0.231 0.000 0.864 260 D CB 0.103 40.799 40.800 -0.174 0.000 0.936 260 D HN -0.066 nan 8.370 nan 0.000 0.505 261 K N 0.369 120.593 120.400 -0.294 0.000 2.078 261 K HA 0.146 4.467 4.320 0.002 0.000 0.203 261 K C 1.102 177.609 176.600 -0.156 0.000 1.043 261 K CA 0.222 56.357 56.287 -0.253 0.000 0.960 261 K CB 0.138 32.339 32.500 -0.497 0.000 0.761 261 K HN 0.142 nan 8.250 nan 0.000 0.448 262 I N 2.780 123.257 120.570 -0.155 0.000 2.834 262 I HA 0.057 4.228 4.170 0.002 0.000 0.305 262 I C 0.468 176.656 176.117 0.119 0.000 1.008 262 I CA -0.641 60.689 61.300 0.050 0.000 1.273 262 I CB 0.835 38.989 38.000 0.257 0.000 1.432 262 I HN -0.062 nan 8.210 nan 0.000 0.557 263 K N 3.997 124.484 120.400 0.144 0.000 2.184 263 K HA 0.339 4.660 4.320 0.002 0.000 0.259 263 K C -1.214 175.470 176.600 0.140 0.000 1.119 263 K CA -0.150 56.197 56.287 0.100 0.000 0.991 263 K CB -0.257 32.264 32.500 0.036 0.000 1.522 263 K HN 0.199 nan 8.250 nan 0.000 0.405 264 F N 2.192 122.028 119.950 -0.190 0.000 2.420 264 F HA 0.196 4.724 4.527 0.003 0.000 0.352 264 F C 1.461 177.021 175.800 -0.399 0.000 1.108 264 F CA -0.580 57.229 58.000 -0.319 0.000 1.162 264 F CB 1.303 40.047 39.000 -0.427 0.000 1.118 264 F HN 0.299 nan 8.300 nan 0.000 0.510 265 K N 2.193 122.341 120.400 -0.420 0.000 2.354 265 K HA 0.019 4.340 4.320 0.002 0.000 0.194 265 K C 1.096 177.246 176.600 -0.750 0.000 1.038 265 K CA 0.295 56.293 56.287 -0.481 0.000 1.052 265 K CB 0.182 32.455 32.500 -0.378 0.000 0.861 265 K HN 0.681 nan 8.250 nan 0.000 0.535 266 H N 0.641 119.257 119.070 -0.756 0.000 2.517 266 H HA 0.132 4.689 4.556 0.003 0.000 0.282 266 H C 0.261 175.503 175.328 -0.144 0.000 1.023 266 H CA -0.549 55.170 56.048 -0.547 0.000 1.169 266 H CB -0.726 28.752 29.762 -0.474 0.000 1.454 266 H HN 0.009 nan 8.280 nan 0.000 0.556 267 I N 1.625 122.006 120.570 -0.316 0.000 2.379 267 I HA 0.302 4.474 4.170 0.002 0.000 0.290 267 I C 0.180 176.263 176.117 -0.057 0.000 1.063 267 I CA -0.462 60.752 61.300 -0.144 0.000 1.351 267 I CB 1.161 39.060 38.000 -0.168 0.000 1.410 267 I HN 0.140 nan 8.210 nan 0.000 0.505 268 T N 3.234 117.787 114.554 -0.002 0.000 2.886 268 T HA 0.728 5.080 4.350 0.002 0.000 0.292 268 T C -2.203 172.503 174.700 0.010 0.000 1.012 268 T CA -1.690 60.417 62.100 0.012 0.000 0.982 268 T CB 1.189 70.082 68.868 0.043 0.000 1.018 268 T HN 0.495 nan 8.240 nan 0.000 0.451 269 P HA 0.362 nan 4.420 nan 0.000 0.269 269 P C 0.079 177.384 177.300 0.009 0.000 1.200 269 P CA -0.067 63.032 63.100 -0.000 0.000 0.779 269 P CB 0.127 31.826 31.700 -0.002 0.000 0.841 276 E N -0.239 119.937 120.200 -0.039 0.000 2.790 276 E HA 0.358 4.710 4.350 0.002 0.000 0.256 276 E C 0.653 177.214 176.600 -0.065 0.000 1.246 276 E CA -0.781 55.589 56.400 -0.051 0.000 1.041 276 E CB 0.738 30.398 29.700 -0.067 0.000 1.272 276 E HN -0.191 nan 8.360 nan 0.000 0.603 277 V N 0.307 120.185 119.914 -0.060 0.000 2.244 277 V HA -0.233 3.888 4.120 0.002 0.000 0.244 277 V C 2.450 178.476 176.094 -0.113 0.000 1.042 277 V CA 2.432 64.708 62.300 -0.041 0.000 1.006 277 V CB -1.296 30.533 31.823 0.009 0.000 0.641 277 V HN 0.832 nan 8.190 nan 0.000 0.446 278 A N -0.138 122.548 122.820 -0.223 0.000 1.940 278 A HA -0.181 4.141 4.320 0.002 0.000 0.219 278 A C 2.202 179.405 177.584 -0.634 0.000 1.176 278 A CA 2.036 53.822 52.037 -0.417 0.000 0.631 278 A CB -0.624 18.074 19.000 -0.503 0.000 0.814 278 A HN 0.530 nan 8.150 nan 0.000 0.446 279 I N -1.539 118.677 120.570 -0.589 0.000 2.286 279 I HA -0.189 3.982 4.170 0.002 0.000 0.245 279 I C 2.714 178.765 176.117 -0.110 0.000 1.104 279 I CA 1.229 62.274 61.300 -0.425 0.000 1.397 279 I CB -0.293 37.568 38.000 -0.231 0.000 1.072 279 I HN 0.294 nan 8.210 nan 0.000 0.417 280 R N 0.919 121.379 120.500 -0.067 0.000 2.120 280 R HA -0.116 4.225 4.340 0.002 0.000 0.234 280 R C 2.248 178.580 176.300 0.053 0.000 1.123 280 R CA 1.243 57.363 56.100 0.033 0.000 0.975 280 R CB -0.074 30.258 30.300 0.054 0.000 0.866 280 R HN 0.362 nan 8.270 nan 0.000 0.446 281 I N -0.357 120.225 120.570 0.020 0.000 2.233 281 I HA -0.258 3.914 4.170 0.002 0.000 0.243 281 I C 2.095 178.207 176.117 -0.008 0.000 1.093 281 I CA 0.868 62.193 61.300 0.042 0.000 1.380 281 I CB -0.385 37.645 38.000 0.049 0.000 1.067 281 I HN 0.130 nan 8.210 nan 0.000 0.413 282 F N 2.259 122.131 119.950 -0.131 0.000 2.069 282 F HA -0.279 4.250 4.527 0.002 0.000 0.298 282 F C 2.630 178.371 175.800 -0.099 0.000 1.113 282 F CA 1.783 59.732 58.000 -0.085 0.000 1.214 282 F CB -0.639 38.322 39.000 -0.065 0.000 0.978 282 F HN 0.055 nan 8.300 nan 0.000 0.474 283 Q N 0.024 119.656 119.800 -0.280 0.000 2.152 283 Q HA -0.187 4.155 4.340 0.002 0.000 0.206 283 Q C 2.497 178.222 176.000 -0.459 0.000 0.985 283 Q CA 1.489 57.081 55.803 -0.352 0.000 0.863 283 Q CB -0.971 27.750 28.738 -0.028 0.000 0.904 283 Q HN 0.635 nan 8.270 nan 0.000 0.422 284 G N 0.299 108.780 108.800 -0.532 0.000 2.422 284 G HA2 -0.253 3.708 3.960 0.002 0.000 0.218 284 G HA3 -0.253 3.708 3.960 0.002 0.000 0.218 284 G C 1.461 175.998 174.900 -0.604 0.000 1.146 284 G CA 0.850 45.301 45.100 -1.082 0.000 0.769 284 G HN 0.376 nan 8.290 nan 0.000 0.547 285 C N 0.250 119.294 119.300 -0.427 0.000 2.422 285 C HA -0.039 4.422 4.460 0.002 0.000 0.279 285 C C 2.981 177.749 174.990 -0.369 0.000 1.305 285 C CA 0.987 59.826 59.018 -0.299 0.000 1.757 285 C CB -0.817 26.823 27.740 -0.166 0.000 1.962 285 C HN 0.540 nan 8.230 nan 0.000 0.499 286 Q N -0.742 118.712 119.800 -0.577 0.000 2.084 286 Q HA -0.208 4.134 4.340 0.002 0.000 0.202 286 Q C 2.023 177.633 176.000 -0.651 0.000 0.978 286 Q CA 1.638 57.016 55.803 -0.710 0.000 0.844 286 Q CB -0.380 27.714 28.738 -1.073 0.000 0.898 286 Q HN 0.754 nan 8.270 nan 0.000 0.426 287 F N 1.399 120.953 119.950 -0.661 0.000 2.126 287 F HA -0.206 4.323 4.527 0.003 0.000 0.299 287 F C 2.355 178.034 175.800 -0.203 0.000 1.096 287 F CA 1.267 59.082 58.000 -0.307 0.000 1.255 287 F CB 0.095 39.029 39.000 -0.110 0.000 0.997 287 F HN -0.103 nan 8.300 nan 0.000 0.479 288 R N 0.580 121.084 120.500 0.007 0.000 2.115 288 R HA -0.053 4.288 4.340 0.002 0.000 0.230 288 R C 2.250 178.458 176.300 -0.154 0.000 1.111 288 R CA 1.454 57.529 56.100 -0.041 0.000 0.976 288 R CB -1.076 29.187 30.300 -0.061 0.000 0.870 288 R HN 0.293 nan 8.270 nan 0.000 0.445 289 S N -0.209 115.359 115.700 -0.220 0.000 2.356 289 S HA -0.084 4.388 4.470 0.002 0.000 0.223 289 S C 1.997 176.462 174.600 -0.224 0.000 1.032 289 S CA 1.353 59.406 58.200 -0.246 0.000 1.005 289 S CB -0.232 62.800 63.200 -0.280 0.000 0.867 289 S HN 0.100 nan 8.310 nan 0.000 0.449 290 V N 2.005 121.777 119.914 -0.237 0.000 2.490 290 V HA -0.171 3.951 4.120 0.002 0.000 0.250 290 V C 2.348 178.318 176.094 -0.206 0.000 1.061 290 V CA 1.565 63.753 62.300 -0.187 0.000 1.064 290 V CB -0.641 31.106 31.823 -0.126 0.000 0.670 290 V HN 0.479 nan 8.190 nan 0.000 0.461 291 E N 0.219 120.269 120.200 -0.251 0.000 2.028 291 E HA -0.178 4.173 4.350 0.002 0.000 0.191 291 E C 2.413 178.938 176.600 -0.125 0.000 0.988 291 E CA 1.239 57.521 56.400 -0.197 0.000 0.799 291 E CB -0.345 29.259 29.700 -0.160 0.000 0.755 291 E HN 0.578 nan 8.360 nan 0.000 0.447 292 A N 1.196 123.950 122.820 -0.109 0.000 1.892 292 A HA -0.219 4.103 4.320 0.002 0.000 0.218 292 A C 2.541 180.095 177.584 -0.051 0.000 1.188 292 A CA 1.701 53.702 52.037 -0.060 0.000 0.631 292 A CB -1.032 17.912 19.000 -0.093 0.000 0.822 292 A HN 0.142 nan 8.150 nan 0.000 0.447 293 V N 0.076 119.933 119.914 -0.096 0.000 2.317 293 V HA -0.343 3.779 4.120 0.002 0.000 0.251 293 V C 2.781 178.837 176.094 -0.063 0.000 1.065 293 V CA 2.321 64.572 62.300 -0.082 0.000 1.049 293 V CB -0.783 30.980 31.823 -0.100 0.000 0.651 293 V HN 0.589 nan 8.190 nan 0.000 0.450 294 Q N -0.307 119.444 119.800 -0.081 0.000 2.119 294 Q HA -0.181 4.160 4.340 0.002 0.000 0.201 294 Q C 2.229 178.169 176.000 -0.100 0.000 0.972 294 Q CA 1.579 57.332 55.803 -0.083 0.000 0.847 294 Q CB -0.312 28.370 28.738 -0.093 0.000 0.903 294 Q HN 0.770 nan 8.270 nan 0.000 0.433 295 E N 0.298 120.428 120.200 -0.117 0.000 2.106 295 E HA -0.116 4.235 4.350 0.002 0.000 0.192 295 E C 2.092 178.567 176.600 -0.207 0.000 0.984 295 E CA 0.768 57.031 56.400 -0.228 0.000 0.806 295 E CB -0.147 29.407 29.700 -0.242 0.000 0.750 295 E HN 0.322 nan 8.360 nan 0.000 0.458 296 I N 1.166 121.738 120.570 0.003 0.000 2.315 296 I HA -0.206 3.965 4.170 0.002 0.000 0.248 296 I C 2.330 178.470 176.117 0.039 0.000 1.117 296 I CA 1.028 62.408 61.300 0.134 0.000 1.404 296 I CB -0.311 37.761 38.000 0.121 0.000 1.071 296 I HN 0.067 nan 8.210 nan 0.000 0.419 297 T N -0.017 114.519 114.554 -0.030 0.000 2.746 297 T HA -0.225 4.127 4.350 0.002 0.000 0.267 297 T C 1.829 176.479 174.700 -0.083 0.000 1.039 297 T CA 1.492 63.557 62.100 -0.058 0.000 1.142 297 T CB -0.215 68.633 68.868 -0.034 0.000 0.866 297 T HN 0.440 nan 8.240 nan 0.000 0.444 298 E N -0.182 119.969 120.200 -0.083 0.000 2.077 298 E HA -0.185 4.166 4.350 0.002 0.000 0.193 298 E C 2.052 178.592 176.600 -0.102 0.000 0.989 298 E CA 1.014 57.357 56.400 -0.094 0.000 0.800 298 E CB -0.225 29.400 29.700 -0.125 0.000 0.746 298 E HN 0.602 nan 8.360 nan 0.000 0.452 299 Y N 1.017 121.195 120.300 -0.202 0.000 2.145 299 Y HA -0.196 4.355 4.550 0.002 0.000 0.286 299 Y C 2.157 177.983 175.900 -0.124 0.000 1.145 299 Y CA 1.796 59.810 58.100 -0.143 0.000 1.148 299 Y CB -0.775 37.643 38.460 -0.069 0.000 0.981 299 Y HN 0.132 nan 8.280 nan 0.000 0.507 300 A N 0.710 123.332 122.820 -0.330 0.000 1.927 300 A HA -0.299 4.022 4.320 0.002 0.000 0.220 300 A C 2.176 179.376 177.584 -0.641 0.000 1.185 300 A CA 2.385 54.033 52.037 -0.648 0.000 0.639 300 A CB -0.742 17.744 19.000 -0.855 0.000 0.820 300 A HN 0.578 nan 8.150 nan 0.000 0.451 301 K N 0.333 120.529 120.400 -0.339 0.000 2.442 301 K HA -0.068 4.254 4.320 0.002 0.000 0.198 301 K C 1.799 178.376 176.600 -0.038 0.000 1.042 301 K CA 1.160 57.419 56.287 -0.045 0.000 0.958 301 K CB -0.150 32.367 32.500 0.029 0.000 0.766 301 K HN 0.675 nan 8.250 nan 0.000 0.474 302 S N 0.289 115.889 115.700 -0.166 0.000 2.575 302 S HA 0.114 4.586 4.470 0.002 0.000 0.215 302 S C 0.616 175.235 174.600 0.031 0.000 0.966 302 S CA -0.378 57.783 58.200 -0.065 0.000 0.911 302 S CB -0.230 62.861 63.200 -0.182 0.000 0.780 302 S HN 0.083 nan 8.310 nan 0.000 0.514 303 I N 2.980 123.503 120.570 -0.078 0.000 2.337 303 I HA 0.313 4.484 4.170 0.002 0.000 0.291 303 I C -2.497 173.671 176.117 0.086 0.000 1.046 303 I CA -2.617 58.685 61.300 0.004 0.000 1.324 303 I CB 0.774 38.739 38.000 -0.058 0.000 1.409 303 I HN -0.077 nan 8.210 nan 0.000 0.494 304 P HA -0.069 nan 4.420 nan 0.000 0.253 304 P C 0.887 178.221 177.300 0.055 0.000 1.159 304 P CA 1.081 64.192 63.100 0.018 0.000 0.779 304 P CB 0.299 31.979 31.700 -0.033 0.000 0.745 305 G N 3.028 111.862 108.800 0.057 0.000 2.279 305 G HA2 -0.372 3.589 3.960 0.002 0.000 0.223 305 G HA3 -0.372 3.589 3.960 0.002 0.000 0.223 305 G C 0.871 175.803 174.900 0.054 0.000 1.015 305 G CA 0.154 45.281 45.100 0.046 0.000 0.621 305 G HN 0.484 nan 8.290 nan 0.000 0.506 306 F N 2.556 122.501 119.950 -0.009 0.000 2.069 306 F HA -0.081 4.448 4.527 0.002 0.000 0.298 306 F C 2.764 178.560 175.800 -0.006 0.000 1.113 306 F CA 3.499 61.495 58.000 -0.006 0.000 1.214 306 F CB -0.384 38.607 39.000 -0.015 0.000 0.978 306 F HN 0.531 nan 8.300 nan 0.000 0.474 307 V N -1.145 118.820 119.914 0.086 0.000 3.241 307 V HA -0.176 3.945 4.120 0.002 0.000 0.269 307 V C 0.894 176.939 176.094 -0.083 0.000 1.151 307 V CA 2.055 64.352 62.300 -0.005 0.000 1.158 307 V CB -1.551 30.329 31.823 0.095 0.000 0.764 307 V HN 0.459 nan 8.190 nan 0.000 0.508 308 N N 0.044 118.690 118.700 -0.089 0.000 2.280 308 N HA 0.370 5.112 4.740 0.002 0.000 0.192 308 N C 0.306 175.752 175.510 -0.107 0.000 1.109 308 N CA -0.132 52.874 53.050 -0.074 0.000 0.855 308 N CB 0.157 38.619 38.487 -0.041 0.000 0.974 308 N HN 0.445 nan 8.380 nan 0.000 0.482 309 L N 0.170 121.282 121.223 -0.184 0.000 2.479 309 L HA 0.152 4.494 4.340 0.002 0.000 0.248 309 L C 0.493 177.270 176.870 -0.155 0.000 1.205 309 L CA -0.604 54.127 54.840 -0.181 0.000 0.817 309 L CB 0.294 42.186 42.059 -0.279 0.000 1.162 309 L HN 0.069 nan 8.230 nan 0.000 0.486 310 D N -0.096 120.233 120.400 -0.118 0.000 2.434 310 D HA 0.008 4.650 4.640 0.002 0.000 0.252 310 D C 0.965 177.204 176.300 -0.101 0.000 1.185 310 D CA -0.266 53.683 54.000 -0.086 0.000 0.886 310 D CB 0.796 41.561 40.800 -0.058 0.000 1.148 310 D HN 0.285 nan 8.370 nan 0.000 0.483 311 L N 4.628 125.802 121.223 -0.081 0.000 2.034 311 L HA -0.288 4.053 4.340 0.002 0.000 0.217 311 L C 1.880 178.720 176.870 -0.050 0.000 1.077 311 L CA 1.719 56.518 54.840 -0.069 0.000 0.769 311 L CB -0.847 41.189 42.059 -0.039 0.000 0.890 311 L HN 0.637 nan 8.230 nan 0.000 0.435 312 N N -0.479 118.201 118.700 -0.033 0.000 2.104 312 N HA -0.196 4.545 4.740 0.002 0.000 0.190 312 N C 1.416 176.922 175.510 -0.006 0.000 1.024 312 N CA 1.732 54.776 53.050 -0.011 0.000 0.853 312 N CB -0.309 38.175 38.487 -0.005 0.000 1.008 312 N HN 0.423 nan 8.380 nan 0.000 0.424 313 D N 1.120 121.501 120.400 -0.032 0.000 2.178 313 D HA -0.086 4.555 4.640 0.002 0.000 0.202 313 D C 2.000 178.274 176.300 -0.044 0.000 0.974 313 D CA 0.733 54.716 54.000 -0.028 0.000 0.841 313 D CB -0.145 40.622 40.800 -0.055 0.000 0.953 313 D HN 0.405 nan 8.370 nan 0.000 0.478 314 Q N 0.043 119.763 119.800 -0.135 0.000 2.079 314 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 314 Q C 2.336 178.407 176.000 0.119 0.000 0.974 314 Q CA 0.797 56.492 55.803 -0.180 0.000 0.840 314 Q CB 0.075 28.604 28.738 -0.350 0.000 0.898 314 Q HN 0.162 nan 8.270 nan 0.000 0.430 315 V N 0.573 120.528 119.914 0.069 0.000 2.295 315 V HA -0.268 3.853 4.120 0.002 0.000 0.246 315 V C 2.222 178.374 176.094 0.097 0.000 1.049 315 V CA 2.202 64.552 62.300 0.083 0.000 1.024 315 V CB -0.873 30.975 31.823 0.043 0.000 0.648 315 V HN 0.421 nan 8.190 nan 0.000 0.447 316 T N 0.555 115.173 114.554 0.108 0.000 2.665 316 T HA -0.189 4.163 4.350 0.002 0.000 0.268 316 T C 1.876 176.724 174.700 0.247 0.000 1.035 316 T CA 1.776 63.984 62.100 0.179 0.000 1.151 316 T CB -0.361 68.615 68.868 0.180 0.000 0.862 316 T HN 0.299 nan 8.240 nan 0.000 0.438 317 L N 0.039 121.392 121.223 0.217 0.000 2.083 317 L HA -0.097 4.245 4.340 0.002 0.000 0.209 317 L C 2.388 179.385 176.870 0.212 0.000 1.083 317 L CA 0.765 55.749 54.840 0.241 0.000 0.752 317 L CB -0.515 41.724 42.059 0.300 0.000 0.899 317 L HN 0.218 nan 8.230 nan 0.000 0.433 318 L N -0.031 121.307 121.223 0.193 0.000 2.027 318 L HA -0.183 4.159 4.340 0.002 0.000 0.206 318 L C 2.562 179.464 176.870 0.054 0.000 1.074 318 L CA 1.617 56.523 54.840 0.111 0.000 0.745 318 L CB -0.873 41.251 42.059 0.109 0.000 0.898 318 L HN 0.181 nan 8.230 nan 0.000 0.433 319 K N -0.949 119.457 120.400 0.009 0.000 2.059 319 K HA -0.251 4.070 4.320 0.002 0.000 0.212 319 K C 1.886 178.365 176.600 -0.202 0.000 1.050 319 K CA 2.118 58.316 56.287 -0.148 0.000 0.927 319 K CB -0.284 32.029 32.500 -0.312 0.000 0.714 319 K HN 0.315 nan 8.250 nan 0.000 0.447 320 Y N -1.240 119.108 120.300 0.081 0.000 2.466 320 Y HA 0.176 4.728 4.550 0.003 0.000 0.272 320 Y C 1.983 177.930 175.900 0.078 0.000 1.169 320 Y CA 0.300 58.445 58.100 0.076 0.000 1.285 320 Y CB 0.737 39.224 38.460 0.045 0.000 1.078 320 Y HN 0.212 nan 8.280 nan 0.000 0.523 321 G N -0.605 108.300 108.800 0.175 0.000 2.833 321 G HA2 -0.031 3.930 3.960 0.002 0.000 0.210 321 G HA3 -0.031 3.930 3.960 0.002 0.000 0.210 321 G C 1.558 176.496 174.900 0.062 0.000 1.139 321 G CA 0.681 45.849 45.100 0.114 0.000 0.771 321 G HN 0.272 nan 8.290 nan 0.000 0.535 322 V N -0.872 119.068 119.914 0.043 0.000 2.295 322 V HA -0.213 3.908 4.120 0.002 0.000 0.246 322 V C 2.288 178.305 176.094 -0.129 0.000 1.049 322 V CA 2.286 64.555 62.300 -0.052 0.000 1.024 322 V CB -1.277 30.484 31.823 -0.103 0.000 0.648 322 V HN 0.314 nan 8.190 nan 0.000 0.447 323 H N 1.049 120.073 119.070 -0.076 0.000 2.290 323 H HA -0.104 4.453 4.556 0.002 0.000 0.298 323 H C 2.435 177.690 175.328 -0.121 0.000 1.087 323 H CA 2.426 58.396 56.048 -0.131 0.000 1.291 323 H CB -0.273 29.507 29.762 0.029 0.000 1.369 323 H HN 0.559 nan 8.280 nan 0.000 0.492 324 E N -0.012 120.257 120.200 0.115 0.000 2.085 324 E HA -0.155 4.196 4.350 0.002 0.000 0.194 324 E C 2.132 178.717 176.600 -0.025 0.000 0.994 324 E CA 1.282 57.718 56.400 0.061 0.000 0.801 324 E CB -0.080 29.632 29.700 0.021 0.000 0.743 324 E HN 0.465 nan 8.360 nan 0.000 0.453 325 I N 0.723 121.253 120.570 -0.066 0.000 2.353 325 I HA -0.231 3.941 4.170 0.002 0.000 0.248 325 I C 2.280 178.314 176.117 -0.138 0.000 1.119 325 I CA 0.784 62.030 61.300 -0.091 0.000 1.417 325 I CB -0.118 37.841 38.000 -0.068 0.000 1.078 325 I HN 0.111 nan 8.210 nan 0.000 0.421 326 I N -0.189 120.245 120.570 -0.226 0.000 2.179 326 I HA -0.328 3.843 4.170 0.002 0.000 0.242 326 I C 2.435 178.366 176.117 -0.310 0.000 1.088 326 I CA 1.722 62.825 61.300 -0.329 0.000 1.357 326 I CB -0.363 37.323 38.000 -0.523 0.000 1.051 326 I HN 0.158 nan 8.210 nan 0.000 0.409 327 Y N 0.804 121.009 120.300 -0.158 0.000 2.200 327 Y HA -0.200 4.351 4.550 0.002 0.000 0.290 327 Y C 2.872 178.716 175.900 -0.094 0.000 1.137 327 Y CA 1.390 59.390 58.100 -0.167 0.000 1.163 327 Y CB -1.398 36.891 38.460 -0.284 0.000 0.988 327 Y HN 0.114 nan 8.280 nan 0.000 0.518 328 T N 0.124 114.704 114.554 0.043 0.000 2.759 328 T HA -0.230 4.122 4.350 0.002 0.000 0.269 328 T C 1.855 176.555 174.700 -0.000 0.000 1.042 328 T CA 1.802 63.890 62.100 -0.021 0.000 1.140 328 T CB -0.325 68.594 68.868 0.085 0.000 0.864 328 T HN 0.316 nan 8.240 nan 0.000 0.455 329 M N 0.085 119.670 119.600 -0.026 0.000 2.447 329 M HA 0.203 4.685 4.480 0.002 0.000 0.264 329 M C 2.161 178.444 176.300 -0.029 0.000 1.095 329 M CA 0.634 55.905 55.300 -0.048 0.000 1.125 329 M CB -0.327 32.168 32.600 -0.175 0.000 1.389 329 M HN 0.163 nan 8.290 nan 0.000 0.459 330 L N 0.396 121.604 121.223 -0.024 0.000 2.191 330 L HA -0.145 4.197 4.340 0.002 0.000 0.212 330 L C 2.583 179.456 176.870 0.004 0.000 1.103 330 L CA 0.989 55.817 54.840 -0.021 0.000 0.769 330 L CB -0.313 41.748 42.059 0.004 0.000 0.908 330 L HN 0.286 nan 8.230 nan 0.000 0.438 331 A N -1.191 121.658 122.820 0.049 0.000 1.968 331 A HA -0.148 4.173 4.320 0.002 0.000 0.217 331 A C 2.375 180.019 177.584 0.099 0.000 1.169 331 A CA 1.607 53.686 52.037 0.070 0.000 0.638 331 A CB -0.384 18.660 19.000 0.074 0.000 0.812 331 A HN 0.435 nan 8.150 nan 0.000 0.446 332 S N 0.160 115.923 115.700 0.105 0.000 2.383 332 S HA -0.092 4.380 4.470 0.002 0.000 0.229 332 S C 1.349 176.002 174.600 0.088 0.000 1.030 332 S CA 1.480 59.744 58.200 0.105 0.000 1.002 332 S CB -0.383 62.874 63.200 0.095 0.000 0.829 332 S HN 0.556 nan 8.310 nan 0.000 0.467 333 L N -0.018 121.245 121.223 0.067 0.000 2.653 333 L HA 0.366 4.708 4.340 0.002 0.000 0.232 333 L C 0.296 177.225 176.870 0.099 0.000 1.169 333 L CA -0.054 54.835 54.840 0.081 0.000 0.951 333 L CB -0.501 41.591 42.059 0.054 0.000 1.181 333 L HN 0.211 nan 8.230 nan 0.000 0.460 334 M N 0.845 120.500 119.600 0.092 0.000 2.664 334 M HA 0.392 4.874 4.480 0.002 0.000 0.314 334 M C -0.666 175.746 176.300 0.187 0.000 1.200 334 M CA -0.511 54.861 55.300 0.120 0.000 0.916 334 M CB 2.296 34.899 32.600 0.005 0.000 1.717 334 M HN 0.142 nan 8.290 nan 0.000 0.470 335 N N 0.281 119.149 118.700 0.279 0.000 2.853 335 N HA 0.282 5.024 4.740 0.002 0.000 0.258 335 N C -0.483 175.213 175.510 0.310 0.000 1.444 335 N CA -0.980 52.223 53.050 0.254 0.000 0.837 335 N CB 0.568 39.199 38.487 0.240 0.000 1.489 335 N HN 0.610 nan 8.380 nan 0.000 0.529 336 K N -1.222 119.306 120.400 0.212 0.000 2.360 336 K HA -0.068 4.254 4.320 0.002 0.000 0.201 336 K C -0.514 176.139 176.600 0.088 0.000 1.046 336 K CA 1.459 57.841 56.287 0.158 0.000 0.940 336 K CB -0.171 32.385 32.500 0.094 0.000 0.748 336 K HN 0.499 nan 8.250 nan 0.000 0.465 337 D N 0.286 120.784 120.400 0.163 0.000 2.441 337 D HA 0.159 4.800 4.640 0.002 0.000 0.210 337 D C 0.731 177.135 176.300 0.173 0.000 1.102 337 D CA 0.606 54.687 54.000 0.135 0.000 0.840 337 D CB 1.302 42.215 40.800 0.188 0.000 0.990 337 D HN 0.435 nan 8.370 nan 0.000 0.505 338 G N 0.072 109.032 108.800 0.266 0.000 2.325 338 G HA2 0.355 4.317 3.960 0.002 0.000 0.295 338 G HA3 0.355 4.317 3.960 0.002 0.000 0.295 338 G C -2.136 172.787 174.900 0.038 0.000 1.274 338 G CA -0.274 44.835 45.100 0.016 0.000 0.857 338 G HN 0.050 nan 8.290 nan 0.000 0.499 339 V N -0.225 119.425 119.914 -0.439 0.000 2.971 339 V HA 0.745 4.867 4.120 0.002 0.000 0.309 339 V C -0.852 175.085 176.094 -0.261 0.000 1.130 339 V CA -0.930 61.253 62.300 -0.195 0.000 0.964 339 V CB 1.811 33.592 31.823 -0.070 0.000 1.029 339 V HN 0.811 nan 8.190 nan 0.000 0.427 340 L N 6.439 127.678 121.223 0.026 0.000 2.349 340 L HA 0.571 4.912 4.340 0.002 0.000 0.275 340 L C 0.130 177.041 176.870 0.069 0.000 1.115 340 L CA -0.181 54.741 54.840 0.136 0.000 0.820 340 L CB 1.181 43.358 42.059 0.196 0.000 1.135 340 L HN 0.710 nan 8.230 nan 0.000 0.445 341 I N -0.773 119.852 120.570 0.090 0.000 3.170 341 I HA 0.516 4.688 4.170 0.002 0.000 0.312 341 I C 0.684 176.828 176.117 0.044 0.000 1.085 341 I CA -0.853 60.474 61.300 0.046 0.000 0.999 341 I CB 1.910 39.941 38.000 0.052 0.000 1.233 341 I HN 0.611 nan 8.210 nan 0.000 0.467 342 S N 1.582 117.266 115.700 -0.027 0.000 3.614 342 S HA -0.265 4.206 4.470 0.002 0.000 0.360 342 S C 0.581 175.192 174.600 0.019 0.000 1.023 342 S CA 1.528 59.708 58.200 -0.035 0.000 1.114 342 S CB -1.535 61.659 63.200 -0.010 0.000 0.907 342 S HN 1.153 nan 8.310 nan 0.000 0.470 343 E N -1.486 118.727 120.200 0.021 0.000 2.252 343 E HA -0.227 4.124 4.350 0.002 0.000 0.218 343 E C 0.920 177.556 176.600 0.061 0.000 1.253 343 E CA 0.959 57.380 56.400 0.036 0.000 0.705 343 E CB -1.639 28.077 29.700 0.027 0.000 1.172 343 E HN 2.030 nan 8.360 nan 0.000 0.369 344 G N -0.169 108.683 108.800 0.086 0.000 2.179 344 G HA2 -0.396 3.565 3.960 0.002 0.000 0.260 344 G HA3 -0.396 3.565 3.960 0.002 0.000 0.260 344 G C 0.616 175.594 174.900 0.130 0.000 0.977 344 G CA 0.586 45.755 45.100 0.114 0.000 0.641 344 G HN 0.491 nan 8.290 nan 0.000 0.533 345 Q N -0.186 119.687 119.800 0.122 0.000 2.245 345 Q HA 0.258 4.599 4.340 0.002 0.000 0.201 345 Q C 1.620 177.745 176.000 0.208 0.000 0.955 345 Q CA 1.114 57.002 55.803 0.140 0.000 0.870 345 Q CB 0.225 29.031 28.738 0.113 0.000 0.945 345 Q HN 0.670 nan 8.270 nan 0.000 0.461 346 G N -0.597 108.342 108.800 0.231 0.000 2.818 346 G HA2 0.540 4.502 3.960 0.002 0.000 0.286 346 G HA3 0.540 4.502 3.960 0.002 0.000 0.286 346 G C -1.900 173.222 174.900 0.370 0.000 1.364 346 G CA -0.517 44.778 45.100 0.325 0.000 0.938 346 G HN 0.098 nan 8.290 nan 0.000 0.490 347 F N 0.394 120.476 119.950 0.220 0.000 2.730 347 F HA 0.592 5.120 4.527 0.002 0.000 0.335 347 F C -0.513 175.421 175.800 0.222 0.000 1.212 347 F CA -0.849 57.266 58.000 0.190 0.000 1.016 347 F CB 2.031 41.119 39.000 0.147 0.000 1.290 347 F HN 0.422 nan 8.300 nan 0.000 0.495 348 M N 6.468 125.966 119.600 -0.170 0.000 2.129 348 M HA 0.345 4.826 4.480 0.002 0.000 0.348 348 M C -0.006 176.210 176.300 -0.140 0.000 1.116 348 M CA -0.454 54.860 55.300 0.022 0.000 1.022 348 M CB 1.270 33.959 32.600 0.149 0.000 1.599 348 M HN 0.779 nan 8.290 nan 0.000 0.449 349 T N 1.145 115.766 114.554 0.112 0.000 2.795 349 T HA 0.135 4.486 4.350 0.002 0.000 0.314 349 T C 0.879 175.623 174.700 0.073 0.000 1.069 349 T CA -0.319 61.860 62.100 0.131 0.000 1.071 349 T CB 0.868 69.892 68.868 0.260 0.000 0.988 349 T HN 0.922 nan 8.240 nan 0.000 0.543 350 R N 0.091 120.531 120.500 -0.101 0.000 2.153 350 R HA -0.029 4.312 4.340 0.002 0.000 0.218 350 R C 2.080 178.284 176.300 -0.159 0.000 1.072 350 R CA 0.950 56.800 56.100 -0.416 0.000 0.990 350 R CB -0.185 29.585 30.300 -0.883 0.000 0.889 350 R HN 0.776 nan 8.270 nan 0.000 0.452 351 E N -0.195 119.997 120.200 -0.013 0.000 2.152 351 E HA -0.143 4.209 4.350 0.002 0.000 0.192 351 E C 1.289 177.977 176.600 0.146 0.000 0.983 351 E CA 0.886 57.319 56.400 0.055 0.000 0.818 351 E CB -0.221 29.530 29.700 0.087 0.000 0.758 351 E HN 0.347 nan 8.360 nan 0.000 0.467 352 F N 0.264 120.240 119.950 0.043 0.000 2.187 352 F HA 0.044 4.573 4.527 0.002 0.000 0.295 352 F C 1.647 177.485 175.800 0.064 0.000 1.091 352 F CA 0.976 59.011 58.000 0.059 0.000 1.308 352 F CB -0.286 38.758 39.000 0.073 0.000 1.030 352 F HN -0.009 nan 8.300 nan 0.000 0.487 353 L N 0.434 121.631 121.223 -0.042 0.000 2.131 353 L HA -0.228 4.114 4.340 0.002 0.000 0.210 353 L C 2.551 179.384 176.870 -0.061 0.000 1.092 353 L CA 1.694 56.477 54.840 -0.095 0.000 0.759 353 L CB -0.678 41.466 42.059 0.141 0.000 0.903 353 L HN 0.157 nan 8.230 nan 0.000 0.435 354 K N 0.228 120.615 120.400 -0.022 0.000 2.167 354 K HA -0.109 4.212 4.320 0.002 0.000 0.203 354 K C 1.980 178.572 176.600 -0.013 0.000 1.052 354 K CA 1.244 57.533 56.287 0.003 0.000 0.956 354 K CB 0.073 32.573 32.500 -0.001 0.000 0.735 354 K HN 0.290 nan 8.250 nan 0.000 0.451 355 S N 0.793 116.469 115.700 -0.039 0.000 2.786 355 S HA 0.096 4.567 4.470 0.002 0.000 0.223 355 S C 0.487 175.045 174.600 -0.071 0.000 0.956 355 S CA -0.374 57.813 58.200 -0.022 0.000 0.961 355 S CB -0.609 62.618 63.200 0.045 0.000 0.784 355 S HN 0.145 nan 8.310 nan 0.000 0.519 356 L N 2.229 123.391 121.223 -0.102 0.000 2.375 356 L HA 0.443 4.784 4.340 0.002 0.000 0.271 356 L C 0.749 177.627 176.870 0.014 0.000 1.107 356 L CA -1.157 53.632 54.840 -0.086 0.000 0.806 356 L CB 0.695 42.689 42.059 -0.108 0.000 1.146 356 L HN 0.310 nan 8.230 nan 0.000 0.447 357 R N 1.131 121.652 120.500 0.035 0.000 2.538 357 R HA 0.144 4.486 4.340 0.002 0.000 0.282 357 R C -0.477 175.899 176.300 0.126 0.000 1.009 357 R CA -0.802 55.341 56.100 0.072 0.000 1.063 357 R CB -0.167 30.176 30.300 0.072 0.000 0.945 357 R HN 0.414 nan 8.270 nan 0.000 0.414 358 K N 3.357 123.797 120.400 0.066 0.000 2.494 358 K HA 0.040 4.362 4.320 0.002 0.000 0.273 358 K C -1.954 174.631 176.600 -0.025 0.000 0.970 358 K CA -0.962 55.337 56.287 0.020 0.000 0.963 358 K CB 0.009 32.509 32.500 -0.001 0.000 0.913 358 K HN 0.480 nan 8.250 nan 0.000 0.502 359 P HA 0.054 nan 4.420 nan 0.000 0.257 359 P C -0.216 176.909 177.300 -0.292 0.000 1.325 359 P CA 0.248 63.192 63.100 -0.260 0.000 0.850 359 P CB 0.028 31.542 31.700 -0.310 0.000 1.324 360 F N 0.352 120.213 119.950 -0.148 0.000 2.558 360 F HA 0.192 4.721 4.527 0.003 0.000 0.298 360 F C 2.456 178.232 175.800 -0.041 0.000 1.119 360 F CA 0.951 58.803 58.000 -0.247 0.000 1.451 360 F CB -1.065 37.758 39.000 -0.295 0.000 1.091 360 F HN -0.008 nan 8.300 nan 0.000 0.563 361 G N -0.044 108.846 108.800 0.150 0.000 2.848 361 G HA2 -0.090 3.872 3.960 0.002 0.000 0.208 361 G HA3 -0.090 3.872 3.960 0.002 0.000 0.208 361 G C 0.138 175.115 174.900 0.129 0.000 1.152 361 G CA 0.650 45.812 45.100 0.104 0.000 0.789 361 G HN 0.445 nan 8.290 nan 0.000 0.531 362 D N -1.484 119.029 120.400 0.187 0.000 2.563 362 D HA 0.175 4.817 4.640 0.002 0.000 0.237 362 D C 1.010 177.441 176.300 0.218 0.000 1.282 362 D CA -0.623 53.475 54.000 0.163 0.000 0.816 362 D CB -0.067 40.788 40.800 0.091 0.000 1.066 362 D HN 0.100 nan 8.370 nan 0.000 0.501 363 F N 0.677 120.669 119.950 0.070 0.000 2.234 363 F HA 0.109 4.638 4.527 0.003 0.000 0.296 363 F C 1.912 177.789 175.800 0.130 0.000 1.089 363 F CA 0.938 59.002 58.000 0.106 0.000 1.343 363 F CB 0.116 39.208 39.000 0.153 0.000 1.040 363 F HN -0.019 nan 8.300 nan 0.000 0.498 364 M N -1.182 118.613 119.600 0.324 0.000 2.461 364 M HA 0.046 4.528 4.480 0.002 0.000 0.255 364 M C 1.834 178.344 176.300 0.350 0.000 1.137 364 M CA 0.499 55.964 55.300 0.274 0.000 1.086 364 M CB -0.535 32.267 32.600 0.336 0.000 1.356 364 M HN 0.014 nan 8.290 nan 0.000 0.487 365 E N 1.893 122.273 120.200 0.299 0.000 2.038 365 E HA -0.108 4.243 4.350 0.002 0.000 0.195 365 E C -0.908 175.822 176.600 0.218 0.000 1.000 365 E CA 1.852 58.423 56.400 0.285 0.000 0.803 365 E CB -1.137 28.653 29.700 0.151 0.000 0.750 365 E HN 0.226 nan 8.360 nan 0.000 0.448 366 P HA -0.142 nan 4.420 nan 0.000 0.219 366 P C 0.629 177.940 177.300 0.017 0.000 1.146 366 P CA 1.347 64.466 63.100 0.031 0.000 0.808 366 P CB 0.148 31.817 31.700 -0.053 0.000 0.779 367 K N -0.815 119.580 120.400 -0.008 0.000 2.116 367 K HA 0.029 4.350 4.320 0.002 0.000 0.203 367 K C 1.893 178.505 176.600 0.020 0.000 1.052 367 K CA 1.048 57.299 56.287 -0.061 0.000 0.952 367 K CB -1.175 31.242 32.500 -0.138 0.000 0.729 367 K HN 0.081 nan 8.250 nan 0.000 0.446 368 F N 1.702 121.705 119.950 0.088 0.000 2.134 368 F HA -0.141 4.388 4.527 0.002 0.000 0.299 368 F C 1.985 177.833 175.800 0.080 0.000 1.097 368 F CA 1.419 59.469 58.000 0.084 0.000 1.264 368 F CB -0.232 38.808 39.000 0.067 0.000 1.001 368 F HN 0.123 nan 8.300 nan 0.000 0.479 369 E N -0.765 119.593 120.200 0.263 0.000 2.110 369 E HA -0.254 4.098 4.350 0.002 0.000 0.193 369 E C 2.055 178.749 176.600 0.158 0.000 0.988 369 E CA 1.387 57.891 56.400 0.175 0.000 0.804 369 E CB -0.421 29.361 29.700 0.137 0.000 0.745 369 E HN 0.406 nan 8.360 nan 0.000 0.458 370 F N 1.541 121.505 119.950 0.024 0.000 2.113 370 F HA -0.133 4.395 4.527 0.002 0.000 0.297 370 F C 2.154 177.996 175.800 0.069 0.000 1.103 370 F CA 1.329 59.334 58.000 0.009 0.000 1.248 370 F CB -0.538 38.412 39.000 -0.083 0.000 0.999 370 F HN -0.061 nan 8.300 nan 0.000 0.475 371 A N 0.387 123.163 122.820 -0.074 0.000 1.859 371 A HA -0.191 4.131 4.320 0.002 0.000 0.217 371 A C 2.354 179.912 177.584 -0.044 0.000 1.198 371 A CA 2.503 54.483 52.037 -0.095 0.000 0.629 371 A CB -1.532 17.480 19.000 0.019 0.000 0.830 371 A HN 0.283 nan 8.150 nan 0.000 0.446 372 V N 0.248 120.184 119.914 0.037 0.000 2.317 372 V HA -0.357 3.764 4.120 0.002 0.000 0.251 372 V C 2.519 178.601 176.094 -0.020 0.000 1.065 372 V CA 2.624 64.948 62.300 0.039 0.000 1.049 372 V CB -0.753 31.115 31.823 0.075 0.000 0.651 372 V HN 0.585 nan 8.190 nan 0.000 0.450 373 K N -1.214 119.155 120.400 -0.052 0.000 2.031 373 K HA -0.111 4.210 4.320 0.002 0.000 0.205 373 K C 2.118 178.636 176.600 -0.136 0.000 1.049 373 K CA 1.524 57.765 56.287 -0.076 0.000 0.939 373 K CB -0.327 32.146 32.500 -0.046 0.000 0.717 373 K HN 0.397 nan 8.250 nan 0.000 0.438 374 F N 3.030 122.713 119.950 -0.445 0.000 2.134 374 F HA -0.160 4.368 4.527 0.002 0.000 0.299 374 F C 1.695 177.326 175.800 -0.282 0.000 1.097 374 F CA 1.369 59.078 58.000 -0.484 0.000 1.264 374 F CB -0.147 38.340 39.000 -0.854 0.000 1.001 374 F HN 0.037 nan 8.300 nan 0.000 0.479 375 N N 0.588 119.213 118.700 -0.124 0.000 2.453 375 N HA -0.097 4.645 4.740 0.002 0.000 0.183 375 N C 1.930 177.347 175.510 -0.155 0.000 1.041 375 N CA 0.993 53.968 53.050 -0.124 0.000 0.900 375 N CB -0.576 37.902 38.487 -0.014 0.000 0.961 375 N HN 0.381 nan 8.380 nan 0.000 0.443 376 A N 0.952 123.679 122.820 -0.155 0.000 2.070 376 A HA -0.055 4.266 4.320 0.002 0.000 0.220 376 A C 2.097 179.579 177.584 -0.169 0.000 1.159 376 A CA 0.769 52.729 52.037 -0.128 0.000 0.656 376 A CB -0.539 18.398 19.000 -0.105 0.000 0.800 376 A HN 0.256 nan 8.150 nan 0.000 0.453 377 L N -0.992 120.064 121.223 -0.279 0.000 2.552 377 L HA 0.011 4.353 4.340 0.002 0.000 0.227 377 L C 0.192 176.910 176.870 -0.254 0.000 1.146 377 L CA 0.291 54.944 54.840 -0.313 0.000 0.858 377 L CB -0.733 41.029 42.059 -0.495 0.000 0.969 377 L HN 0.417 nan 8.230 nan 0.000 0.451 378 E N 0.768 120.852 120.200 -0.194 0.000 2.199 378 E HA -0.222 4.130 4.350 0.002 0.000 0.208 378 E C -0.261 176.313 176.600 -0.043 0.000 1.310 378 E CA -0.075 56.271 56.400 -0.091 0.000 0.709 378 E CB -0.929 28.757 29.700 -0.024 0.000 1.127 378 E HN 0.155 nan 8.360 nan 0.000 0.354 379 L N 1.162 122.290 121.223 -0.159 0.000 2.468 379 L HA 0.375 4.716 4.340 0.002 0.000 0.254 379 L C 0.709 177.576 176.870 -0.004 0.000 1.171 379 L CA 0.317 55.091 54.840 -0.110 0.000 0.809 379 L CB 0.772 42.656 42.059 -0.291 0.000 1.155 379 L HN 0.297 nan 8.230 nan 0.000 0.473 380 D N -2.721 117.700 120.400 0.035 0.000 2.579 380 D HA 0.229 4.871 4.640 0.002 0.000 0.257 380 D C 0.238 176.555 176.300 0.030 0.000 1.176 380 D CA -0.532 53.492 54.000 0.040 0.000 0.914 380 D CB 0.603 41.422 40.800 0.031 0.000 1.431 380 D HN 0.406 nan 8.370 nan 0.000 0.454 381 D N 0.027 120.476 120.400 0.082 0.000 2.200 381 D HA -0.284 4.358 4.640 0.002 0.000 0.192 381 D C 1.835 178.111 176.300 -0.041 0.000 1.008 381 D CA 2.504 56.549 54.000 0.075 0.000 0.872 381 D CB -0.323 40.714 40.800 0.394 0.000 0.923 381 D HN 0.524 nan 8.370 nan 0.000 0.447 382 S N 0.543 116.226 115.700 -0.029 0.000 2.402 382 S HA -0.139 4.332 4.470 0.002 0.000 0.229 382 S C 1.464 176.032 174.600 -0.054 0.000 1.021 382 S CA 0.977 59.095 58.200 -0.137 0.000 0.974 382 S CB 0.043 63.004 63.200 -0.398 0.000 0.800 382 S HN 0.122 nan 8.310 nan 0.000 0.484 383 D N 1.991 122.375 120.400 -0.027 0.000 2.149 383 D HA 0.108 4.749 4.640 0.002 0.000 0.206 383 D C 2.078 178.404 176.300 0.043 0.000 0.967 383 D CA 0.834 54.847 54.000 0.022 0.000 0.848 383 D CB -0.460 40.354 40.800 0.022 0.000 0.998 383 D HN 0.362 nan 8.370 nan 0.000 0.474 384 L N 1.275 122.495 121.223 -0.005 0.000 2.079 384 L HA -0.169 4.172 4.340 0.002 0.000 0.210 384 L C 2.631 179.486 176.870 -0.026 0.000 1.081 384 L CA 1.089 55.972 54.840 0.072 0.000 0.752 384 L CB -0.513 41.567 42.059 0.036 0.000 0.896 384 L HN -0.038 nan 8.230 nan 0.000 0.433 385 A N 0.734 123.354 122.820 -0.333 0.000 1.873 385 A HA -0.224 4.098 4.320 0.002 0.000 0.218 385 A C 2.211 179.864 177.584 0.116 0.000 1.193 385 A CA 2.068 53.932 52.037 -0.288 0.000 0.629 385 A CB -0.737 18.104 19.000 -0.266 0.000 0.826 385 A HN 0.410 nan 8.150 nan 0.000 0.447 386 I N -2.282 118.377 120.570 0.148 0.000 2.233 386 I HA -0.156 4.015 4.170 0.002 0.000 0.243 386 I C 2.380 178.644 176.117 0.244 0.000 1.093 386 I CA 1.401 62.826 61.300 0.208 0.000 1.380 386 I CB -0.587 37.524 38.000 0.184 0.000 1.067 386 I HN 0.367 nan 8.210 nan 0.000 0.413 387 F N 2.273 122.286 119.950 0.105 0.000 2.063 387 F HA -0.282 4.246 4.527 0.002 0.000 0.298 387 F C 2.243 178.119 175.800 0.126 0.000 1.109 387 F CA 1.705 59.777 58.000 0.121 0.000 1.212 387 F CB -0.429 38.646 39.000 0.125 0.000 0.973 387 F HN -0.107 nan 8.300 nan 0.000 0.480 388 I N 0.738 121.327 120.570 0.031 0.000 2.264 388 I HA -0.280 3.891 4.170 0.002 0.000 0.248 388 I C 2.641 178.793 176.117 0.057 0.000 1.111 388 I CA 1.576 62.848 61.300 -0.047 0.000 1.382 388 I CB -1.318 36.700 38.000 0.030 0.000 1.060 388 I HN 0.255 nan 8.210 nan 0.000 0.418 389 A N -0.500 122.434 122.820 0.190 0.000 1.930 389 A HA -0.136 4.186 4.320 0.002 0.000 0.217 389 A C 2.460 180.091 177.584 0.079 0.000 1.175 389 A CA 1.771 53.919 52.037 0.186 0.000 0.627 389 A CB -1.012 18.114 19.000 0.210 0.000 0.815 389 A HN 0.240 nan 8.150 nan 0.000 0.443 390 V N 0.387 120.326 119.914 0.042 0.000 2.343 390 V HA -0.275 3.846 4.120 0.002 0.000 0.247 390 V C 2.412 178.482 176.094 -0.041 0.000 1.051 390 V CA 1.991 64.304 62.300 0.021 0.000 1.036 390 V CB -0.685 31.167 31.823 0.049 0.000 0.654 390 V HN 0.581 nan 8.190 nan 0.000 0.451 391 I N -0.346 120.128 120.570 -0.159 0.000 2.208 391 I HA -0.285 3.886 4.170 0.002 0.000 0.245 391 I C 2.293 178.391 176.117 -0.032 0.000 1.097 391 I CA 1.864 63.074 61.300 -0.150 0.000 1.363 391 I CB -0.372 37.469 38.000 -0.264 0.000 1.051 391 I HN 0.255 nan 8.210 nan 0.000 0.413 392 I N 0.288 120.859 120.570 0.002 0.000 2.142 392 I HA -0.257 3.914 4.170 0.002 0.000 0.240 392 I C 1.359 177.538 176.117 0.105 0.000 1.078 392 I CA 0.946 62.278 61.300 0.054 0.000 1.343 392 I CB -0.262 37.750 38.000 0.020 0.000 1.046 392 I HN 0.162 nan 8.210 nan 0.000 0.405 393 L N 2.014 123.298 121.223 0.102 0.000 2.974 393 L HA 0.059 4.401 4.340 0.002 0.000 0.250 393 L C 0.280 177.197 176.870 0.078 0.000 1.376 393 L CA 0.776 55.686 54.840 0.116 0.000 1.170 393 L CB -1.800 40.326 42.059 0.112 0.000 1.577 393 L HN 0.089 nan 8.230 nan 0.000 0.429 394 S N 0.118 115.860 115.700 0.069 0.000 2.416 394 S HA 0.305 4.777 4.470 0.002 0.000 0.287 394 S C 1.411 176.034 174.600 0.038 0.000 1.139 394 S CA -0.334 57.892 58.200 0.044 0.000 1.058 394 S CB 1.401 64.621 63.200 0.034 0.000 0.967 394 S HN 0.586 nan 8.310 nan 0.000 0.495 395 G N 1.766 110.582 108.800 0.027 0.000 2.848 395 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 395 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 395 G C 0.725 175.623 174.900 -0.004 0.000 1.152 395 G CA -0.048 45.062 45.100 0.016 0.000 0.789 395 G HN 0.801 nan 8.290 nan 0.000 0.531 396 D N -0.232 120.159 120.400 -0.015 0.000 2.395 396 D HA 0.042 4.683 4.640 0.002 0.000 0.213 396 D C 0.348 176.594 176.300 -0.089 0.000 1.110 396 D CA -0.480 53.495 54.000 -0.043 0.000 0.835 396 D CB 0.453 41.231 40.800 -0.037 0.000 0.965 396 D HN -0.044 nan 8.370 nan 0.000 0.505 397 R N 2.506 122.954 120.500 -0.087 0.000 2.623 397 R HA 0.204 4.546 4.340 0.002 0.000 0.271 397 R C -2.072 174.089 176.300 -0.231 0.000 1.043 397 R CA -1.364 54.615 56.100 -0.201 0.000 1.083 397 R CB -0.554 29.707 30.300 -0.065 0.000 0.974 397 R HN 0.204 nan 8.270 nan 0.000 0.436 398 P HA 0.069 nan 4.420 nan 0.000 0.275 398 P C 0.451 177.687 177.300 -0.106 0.000 1.227 398 P CA 0.143 63.095 63.100 -0.246 0.000 0.781 398 P CB 0.727 32.249 31.700 -0.297 0.000 0.906 399 G N 1.510 110.286 108.800 -0.039 0.000 2.157 399 G HA2 -0.220 3.742 3.960 0.002 0.000 0.248 399 G HA3 -0.220 3.742 3.960 0.002 0.000 0.248 399 G C 0.086 174.996 174.900 0.017 0.000 0.979 399 G CA -0.260 44.847 45.100 0.012 0.000 0.650 399 G HN 0.467 nan 8.290 nan 0.000 0.529 400 L N 0.090 121.314 121.223 0.003 0.000 2.483 400 L HA 0.297 4.639 4.340 0.002 0.000 0.276 400 L C 2.019 178.890 176.870 0.000 0.000 1.213 400 L CA -0.230 54.614 54.840 0.007 0.000 0.843 400 L CB 0.591 42.651 42.059 0.002 0.000 1.107 400 L HN 0.104 nan 8.230 nan 0.000 0.487 401 L N 1.375 122.596 121.223 -0.002 0.000 2.286 401 L HA 0.116 4.458 4.340 0.002 0.000 0.203 401 L C 0.608 177.472 176.870 -0.010 0.000 1.068 401 L CA 0.452 55.288 54.840 -0.006 0.000 0.811 401 L CB -0.021 42.033 42.059 -0.008 0.000 0.989 401 L HN 0.617 nan 8.230 nan 0.000 0.467 402 N N -0.438 118.254 118.700 -0.014 0.000 2.716 402 N HA 0.171 4.913 4.740 0.002 0.000 0.253 402 N C 0.323 175.826 175.510 -0.012 0.000 1.170 402 N CA -0.126 52.916 53.050 -0.014 0.000 0.807 402 N CB 1.226 39.701 38.487 -0.020 0.000 1.183 402 N HN -0.199 nan 8.380 nan 0.000 0.524 403 V N 2.817 122.727 119.914 -0.006 0.000 2.515 403 V HA -0.164 3.957 4.120 0.002 0.000 0.250 403 V C 2.440 178.536 176.094 0.002 0.000 1.058 403 V CA 1.377 63.676 62.300 -0.001 0.000 1.064 403 V CB -0.490 31.332 31.823 -0.001 0.000 0.675 403 V HN 0.636 nan 8.190 nan 0.000 0.461 404 K N 0.882 121.282 120.400 0.000 0.000 2.034 404 K HA -0.219 4.103 4.320 0.002 0.000 0.214 404 K C 0.048 176.651 176.600 0.005 0.000 1.051 404 K CA 2.341 58.629 56.287 0.003 0.000 0.931 404 K CB -1.197 31.303 32.500 0.000 0.000 0.715 404 K HN 0.455 nan 8.250 nan 0.000 0.446 405 P HA -0.153 nan 4.420 nan 0.000 0.217 405 P C 1.558 178.865 177.300 0.011 0.000 1.150 405 P CA 1.441 64.541 63.100 -0.001 0.000 0.832 405 P CB -0.107 31.583 31.700 -0.016 0.000 0.787 406 I N 0.527 121.104 120.570 0.012 0.000 2.142 406 I HA -0.205 3.966 4.170 0.002 0.000 0.240 406 I C 2.577 178.720 176.117 0.042 0.000 1.078 406 I CA 1.565 62.885 61.300 0.033 0.000 1.343 406 I CB -0.797 37.223 38.000 0.034 0.000 1.046 406 I HN -0.041 nan 8.210 nan 0.000 0.405 407 E N 0.621 120.840 120.200 0.032 0.000 2.150 407 E HA -0.209 4.142 4.350 0.002 0.000 0.193 407 E C 1.584 178.207 176.600 0.038 0.000 0.985 407 E CA 0.990 57.412 56.400 0.035 0.000 0.814 407 E CB -0.158 29.558 29.700 0.027 0.000 0.752 407 E HN 0.496 nan 8.360 nan 0.000 0.466 408 D N 0.807 121.226 120.400 0.031 0.000 2.144 408 D HA -0.093 4.548 4.640 0.002 0.000 0.200 408 D C 2.019 178.342 176.300 0.038 0.000 0.978 408 D CA 0.782 54.800 54.000 0.030 0.000 0.833 408 D CB 0.011 40.824 40.800 0.020 0.000 0.961 408 D HN 0.212 nan 8.370 nan 0.000 0.470 409 I N 0.581 121.178 120.570 0.045 0.000 2.277 409 I HA -0.209 3.962 4.170 0.002 0.000 0.243 409 I C 2.635 178.793 176.117 0.070 0.000 1.094 409 I CA 0.631 61.965 61.300 0.057 0.000 1.393 409 I CB -0.233 37.809 38.000 0.070 0.000 1.078 409 I HN -0.045 nan 8.210 nan 0.000 0.417 410 Q N 1.029 120.872 119.800 0.073 0.000 2.152 410 Q HA -0.321 4.020 4.340 0.002 0.000 0.206 410 Q C 1.729 177.780 176.000 0.086 0.000 0.985 410 Q CA 2.437 58.288 55.803 0.081 0.000 0.863 410 Q CB -0.097 28.685 28.738 0.073 0.000 0.904 410 Q HN 0.464 nan 8.270 nan 0.000 0.422 411 D N -0.223 120.221 120.400 0.072 0.000 2.116 411 D HA -0.207 4.435 4.640 0.002 0.000 0.193 411 D C 1.676 178.018 176.300 0.070 0.000 0.998 411 D CA 1.666 55.709 54.000 0.071 0.000 0.836 411 D CB -0.210 40.622 40.800 0.053 0.000 0.951 411 D HN 0.252 nan 8.370 nan 0.000 0.449 412 N N -0.914 117.822 118.700 0.060 0.000 2.166 412 N HA -0.062 4.679 4.740 0.002 0.000 0.186 412 N C 1.750 177.301 175.510 0.069 0.000 1.019 412 N CA 0.745 53.827 53.050 0.053 0.000 0.856 412 N CB -0.082 38.432 38.487 0.045 0.000 0.993 412 N HN 0.241 nan 8.380 nan 0.000 0.426 413 L N -0.235 121.041 121.223 0.088 0.000 2.056 413 L HA -0.093 4.249 4.340 0.002 0.000 0.207 413 L C 2.113 179.065 176.870 0.135 0.000 1.078 413 L CA 0.680 55.587 54.840 0.111 0.000 0.749 413 L CB -0.396 41.734 42.059 0.118 0.000 0.901 413 L HN 0.211 nan 8.230 nan 0.000 0.433 414 L N -0.768 120.545 121.223 0.150 0.000 2.017 414 L HA -0.263 4.079 4.340 0.002 0.000 0.208 414 L C 2.742 179.686 176.870 0.123 0.000 1.073 414 L CA 1.414 56.388 54.840 0.223 0.000 0.745 414 L CB -0.525 41.681 42.059 0.245 0.000 0.894 414 L HN 0.316 nan 8.230 nan 0.000 0.432 415 Q N -0.413 119.420 119.800 0.055 0.000 2.077 415 Q HA -0.257 4.085 4.340 0.002 0.000 0.206 415 Q C 2.407 178.384 176.000 -0.038 0.000 0.989 415 Q CA 1.872 57.661 55.803 -0.024 0.000 0.853 415 Q CB -0.347 28.390 28.738 -0.002 0.000 0.907 415 Q HN 0.585 nan 8.270 nan 0.000 0.418 416 A N 0.611 123.443 122.820 0.020 0.000 1.940 416 A HA -0.195 4.127 4.320 0.002 0.000 0.219 416 A C 2.018 179.620 177.584 0.030 0.000 1.176 416 A CA 1.285 53.340 52.037 0.030 0.000 0.631 416 A CB -0.595 18.446 19.000 0.068 0.000 0.814 416 A HN 0.360 nan 8.150 nan 0.000 0.446 417 L N 0.039 121.305 121.223 0.072 0.000 2.027 417 L HA -0.127 4.214 4.340 0.002 0.000 0.206 417 L C 2.307 179.171 176.870 -0.009 0.000 1.074 417 L CA 2.683 57.597 54.840 0.124 0.000 0.745 417 L CB -0.735 41.511 42.059 0.312 0.000 0.898 417 L HN 0.607 nan 8.230 nan 0.000 0.433 418 E N -0.780 119.231 120.200 -0.315 0.000 2.086 418 E HA -0.311 4.041 4.350 0.002 0.000 0.200 418 E C 2.156 178.572 176.600 -0.307 0.000 1.012 418 E CA 1.994 57.943 56.400 -0.751 0.000 0.812 418 E CB -0.320 28.766 29.700 -1.024 0.000 0.743 418 E HN 0.434 nan 8.360 nan 0.000 0.453 419 L N 0.938 122.055 121.223 -0.177 0.000 2.109 419 L HA -0.128 4.213 4.340 0.002 0.000 0.207 419 L C 2.366 179.210 176.870 -0.042 0.000 1.086 419 L CA 1.809 56.593 54.840 -0.093 0.000 0.760 419 L CB -0.675 41.346 42.059 -0.063 0.000 0.910 419 L HN 0.163 nan 8.230 nan 0.000 0.437 420 Q N 0.002 119.791 119.800 -0.018 0.000 2.030 420 Q HA -0.198 4.144 4.340 0.002 0.000 0.204 420 Q C 2.078 178.109 176.000 0.053 0.000 0.986 420 Q CA 2.394 58.208 55.803 0.018 0.000 0.843 420 Q CB -0.648 28.115 28.738 0.043 0.000 0.904 420 Q HN 0.607 nan 8.270 nan 0.000 0.420 421 L N -0.123 121.140 121.223 0.065 0.000 2.201 421 L HA -0.121 4.220 4.340 0.002 0.000 0.212 421 L C 2.366 179.299 176.870 0.106 0.000 1.105 421 L CA 1.084 55.995 54.840 0.117 0.000 0.775 421 L CB -0.367 41.723 42.059 0.053 0.000 0.913 421 L HN 0.150 nan 8.230 nan 0.000 0.440 422 K N 0.694 121.112 120.400 0.030 0.000 2.025 422 K HA -0.086 4.236 4.320 0.002 0.000 0.207 422 K C 1.963 178.573 176.600 0.016 0.000 1.049 422 K CA 1.369 57.662 56.287 0.011 0.000 0.933 422 K CB -0.159 32.322 32.500 -0.032 0.000 0.714 422 K HN 0.148 nan 8.250 nan 0.000 0.438 423 L N 0.159 121.384 121.223 0.004 0.000 2.313 423 L HA -0.028 4.314 4.340 0.002 0.000 0.214 423 L C 1.739 178.588 176.870 -0.035 0.000 1.119 423 L CA 0.791 55.622 54.840 -0.015 0.000 0.809 423 L CB -0.232 41.813 42.059 -0.024 0.000 0.933 423 L HN 0.243 nan 8.230 nan 0.000 0.449 424 N N -1.019 117.668 118.700 -0.021 0.000 2.388 424 N HA -0.053 4.688 4.740 0.002 0.000 0.176 424 N C 0.548 175.856 175.510 -0.336 0.000 1.062 424 N CA 0.599 53.555 53.050 -0.156 0.000 0.895 424 N CB 0.434 38.843 38.487 -0.130 0.000 1.018 424 N HN 0.261 nan 8.380 nan 0.000 0.456 425 H N -0.653 118.392 119.070 -0.041 0.000 2.616 425 H HA 0.217 4.774 4.556 0.003 0.000 0.229 425 H C -1.875 173.435 175.328 -0.030 0.000 1.418 425 H CA -1.126 54.899 56.048 -0.039 0.000 1.248 425 H CB 1.293 31.029 29.762 -0.045 0.000 1.822 425 H HN 0.257 nan 8.280 nan 0.000 0.522 426 P HA -0.193 nan 4.420 nan 0.000 0.216 426 P C 1.029 178.344 177.300 0.026 0.000 1.150 426 P CA 1.289 64.404 63.100 0.026 0.000 0.843 426 P CB 0.494 32.193 31.700 -0.001 0.000 0.787 427 E N -0.509 119.706 120.200 0.025 0.000 2.481 427 E HA 0.032 4.384 4.350 0.002 0.000 0.195 427 E C 0.578 177.191 176.600 0.022 0.000 1.047 427 E CA -0.005 56.406 56.400 0.017 0.000 0.867 427 E CB 0.019 29.723 29.700 0.008 0.000 0.858 427 E HN 0.079 nan 8.360 nan 0.000 0.513 428 S N 0.841 116.566 115.700 0.041 0.000 2.404 428 S HA 0.168 4.639 4.470 0.002 0.000 0.309 428 S C -0.322 174.284 174.600 0.010 0.000 1.076 428 S CA -0.442 57.771 58.200 0.021 0.000 1.095 428 S CB 0.901 64.117 63.200 0.026 0.000 0.972 428 S HN 0.022 nan 8.310 nan 0.000 0.484 429 S N 3.575 119.277 115.700 0.003 0.000 2.565 429 S HA 0.190 4.661 4.470 0.002 0.000 0.276 429 S C 0.457 175.060 174.600 0.005 0.000 1.326 429 S CA -0.068 58.137 58.200 0.007 0.000 1.045 429 S CB 0.176 63.379 63.200 0.006 0.000 0.918 429 S HN 0.825 nan 8.310 nan 0.000 0.505 430 Q N 1.331 121.148 119.800 0.027 0.000 2.436 430 Q HA -0.219 4.123 4.340 0.002 0.000 0.264 430 Q C 0.690 176.703 176.000 0.022 0.000 1.093 430 Q CA 0.687 56.516 55.803 0.044 0.000 0.994 430 Q CB -2.018 26.735 28.738 0.025 0.000 1.434 430 Q HN 0.790 nan 8.270 nan 0.000 0.520 431 L N -0.705 120.520 121.223 0.002 0.000 2.127 431 L HA -0.130 4.212 4.340 0.002 0.000 0.211 431 L C 1.823 178.675 176.870 -0.030 0.000 1.089 431 L CA 2.145 56.946 54.840 -0.066 0.000 0.757 431 L CB -0.470 41.507 42.059 -0.137 0.000 0.899 431 L HN 0.345 nan 8.230 nan 0.000 0.434 432 F N 0.508 120.408 119.950 -0.084 0.000 2.069 432 F HA -0.235 4.293 4.527 0.001 0.000 0.298 432 F C 2.343 178.128 175.800 -0.025 0.000 1.113 432 F CA 1.711 59.682 58.000 -0.048 0.000 1.214 432 F CB -0.994 37.996 39.000 -0.016 0.000 0.978 432 F HN 0.148 nan 8.300 nan 0.000 0.474 433 A N 0.370 123.105 122.820 -0.142 0.000 1.902 433 A HA -0.219 4.103 4.320 0.002 0.000 0.217 433 A C 2.260 179.749 177.584 -0.159 0.000 1.181 433 A CA 1.972 53.893 52.037 -0.194 0.000 0.623 433 A CB -0.736 18.241 19.000 -0.039 0.000 0.818 433 A HN 0.508 nan 8.150 nan 0.000 0.443 434 K N -0.848 119.484 120.400 -0.114 0.000 2.097 434 K HA -0.110 4.211 4.320 0.002 0.000 0.206 434 K C 1.917 178.442 176.600 -0.124 0.000 1.049 434 K CA 1.350 57.575 56.287 -0.103 0.000 0.933 434 K CB -0.396 32.041 32.500 -0.106 0.000 0.717 434 K HN 0.418 nan 8.250 nan 0.000 0.442 435 L N 1.445 122.559 121.223 -0.183 0.000 2.056 435 L HA -0.108 4.234 4.340 0.002 0.000 0.207 435 L C 1.863 178.693 176.870 -0.068 0.000 1.078 435 L CA 1.505 56.221 54.840 -0.207 0.000 0.749 435 L CB -0.321 41.561 42.059 -0.294 0.000 0.901 435 L HN 0.095 nan 8.230 nan 0.000 0.433 436 L N -0.912 120.234 121.223 -0.128 0.000 2.201 436 L HA -0.181 4.161 4.340 0.002 0.000 0.212 436 L C 2.557 179.437 176.870 0.016 0.000 1.105 436 L CA 0.961 55.773 54.840 -0.046 0.000 0.775 436 L CB -0.528 41.398 42.059 -0.222 0.000 0.913 436 L HN 0.429 nan 8.230 nan 0.000 0.440 437 Q N -0.191 119.602 119.800 -0.012 0.000 2.297 437 Q HA -0.194 4.147 4.340 0.002 0.000 0.204 437 Q C 1.984 178.033 176.000 0.083 0.000 0.962 437 Q CA 0.975 56.790 55.803 0.020 0.000 0.879 437 Q CB 0.115 28.851 28.738 -0.004 0.000 0.947 437 Q HN 0.259 nan 8.270 nan 0.000 0.462 438 K N 0.313 120.797 120.400 0.140 0.000 2.283 438 K HA -0.053 4.268 4.320 0.002 0.000 0.202 438 K C 1.625 178.384 176.600 0.264 0.000 1.048 438 K CA 0.751 57.196 56.287 0.264 0.000 0.948 438 K CB 0.033 32.782 32.500 0.416 0.000 0.742 438 K HN 0.106 nan 8.250 nan 0.000 0.458 439 M N 0.014 119.748 119.600 0.223 0.000 2.346 439 M HA -0.197 4.285 4.480 0.002 0.000 0.263 439 M C 1.421 177.762 176.300 0.069 0.000 1.064 439 M CA 1.404 56.798 55.300 0.155 0.000 1.083 439 M CB -0.127 32.547 32.600 0.122 0.000 1.399 439 M HN 0.131 nan 8.290 nan 0.000 0.435 440 T N -0.111 114.482 114.554 0.066 0.000 2.698 440 T HA -0.135 4.217 4.350 0.002 0.000 0.260 440 T C 1.340 176.044 174.700 0.006 0.000 1.044 440 T CA 1.468 63.585 62.100 0.028 0.000 1.149 440 T CB -0.416 68.471 68.868 0.033 0.000 0.864 440 T HN 0.402 nan 8.240 nan 0.000 0.419 441 D N 1.416 121.846 120.400 0.050 0.000 2.133 441 D HA -0.106 4.536 4.640 0.002 0.000 0.192 441 D C 2.202 178.390 176.300 -0.186 0.000 1.001 441 D CA 0.982 55.000 54.000 0.031 0.000 0.844 441 D CB -0.423 40.532 40.800 0.258 0.000 0.944 441 D HN 0.283 nan 8.370 nan 0.000 0.447 442 L N 0.655 121.734 121.223 -0.240 0.000 1.970 442 L HA -0.200 4.141 4.340 0.002 0.000 0.212 442 L C 2.830 179.553 176.870 -0.246 0.000 1.071 442 L CA 1.396 55.990 54.840 -0.409 0.000 0.751 442 L CB -0.295 41.638 42.059 -0.211 0.000 0.889 442 L HN -0.028 nan 8.230 nan 0.000 0.432 443 R N -0.744 119.684 120.500 -0.119 0.000 2.091 443 R HA -0.201 4.141 4.340 0.002 0.000 0.238 443 R C 2.278 178.521 176.300 -0.096 0.000 1.136 443 R CA 1.167 57.221 56.100 -0.077 0.000 0.959 443 R CB -0.432 29.844 30.300 -0.040 0.000 0.856 443 R HN 0.436 nan 8.270 nan 0.000 0.437 444 Q N 0.680 120.416 119.800 -0.106 0.000 2.124 444 Q HA -0.121 4.221 4.340 0.002 0.000 0.202 444 Q C 2.155 178.064 176.000 -0.150 0.000 0.977 444 Q CA 1.075 56.817 55.803 -0.102 0.000 0.850 444 Q CB 0.011 28.701 28.738 -0.080 0.000 0.901 444 Q HN 0.282 nan 8.270 nan 0.000 0.429 445 I N 0.105 120.531 120.570 -0.240 0.000 2.076 445 I HA -0.274 3.897 4.170 0.002 0.000 0.237 445 I C 2.488 178.446 176.117 -0.265 0.000 1.059 445 I CA 1.029 62.113 61.300 -0.360 0.000 1.317 445 I CB -1.447 36.155 38.000 -0.663 0.000 1.037 445 I HN 0.012 nan 8.210 nan 0.000 0.398 446 V N 0.771 120.577 119.914 -0.180 0.000 2.324 446 V HA -0.318 3.804 4.120 0.002 0.000 0.250 446 V C 2.565 178.650 176.094 -0.015 0.000 1.060 446 V CA 2.418 64.725 62.300 0.013 0.000 1.042 446 V CB -1.216 30.639 31.823 0.053 0.000 0.650 446 V HN 0.480 nan 8.190 nan 0.000 0.450 447 T N 0.620 115.138 114.554 -0.060 0.000 2.708 447 T HA -0.203 4.148 4.350 0.002 0.000 0.266 447 T C 1.687 176.341 174.700 -0.077 0.000 1.037 447 T CA 1.768 63.831 62.100 -0.063 0.000 1.146 447 T CB -0.307 68.524 68.868 -0.061 0.000 0.865 447 T HN 0.886 nan 8.240 nan 0.000 0.435 448 E N 0.332 120.476 120.200 -0.093 0.000 2.482 448 E HA -0.125 4.226 4.350 0.002 0.000 0.196 448 E C 1.885 178.402 176.600 -0.138 0.000 1.047 448 E CA 0.603 56.934 56.400 -0.115 0.000 0.869 448 E CB -0.327 29.298 29.700 -0.124 0.000 0.836 448 E HN 0.654 nan 8.360 nan 0.000 0.520 449 H N 1.476 120.427 119.070 -0.199 0.000 2.384 449 H HA -0.037 4.520 4.556 0.002 0.000 0.300 449 H C 2.195 177.443 175.328 -0.134 0.000 1.057 449 H CA 1.537 57.463 56.048 -0.203 0.000 1.370 449 H CB 0.555 30.290 29.762 -0.044 0.000 1.417 449 H HN 0.239 nan 8.280 nan 0.000 0.527 450 V N -0.521 119.255 119.914 -0.231 0.000 2.667 450 V HA -0.129 3.992 4.120 0.002 0.000 0.252 450 V C 1.869 177.854 176.094 -0.181 0.000 1.065 450 V CA 1.492 63.646 62.300 -0.242 0.000 1.083 450 V CB -0.518 31.215 31.823 -0.151 0.000 0.692 450 V HN 0.290 nan 8.190 nan 0.000 0.468 451 Q N -0.309 119.396 119.800 -0.158 0.000 2.378 451 Q HA 0.200 4.541 4.340 0.002 0.000 0.205 451 Q C 1.993 177.908 176.000 -0.140 0.000 0.954 451 Q CA 1.167 56.896 55.803 -0.124 0.000 0.901 451 Q CB 0.010 28.686 28.738 -0.103 0.000 0.981 451 Q HN 0.642 nan 8.270 nan 0.000 0.483 452 L N -0.510 120.582 121.223 -0.218 0.000 2.477 452 L HA 0.024 4.365 4.340 0.002 0.000 0.220 452 L C 1.648 178.493 176.870 -0.042 0.000 1.106 452 L CA 0.181 54.899 54.840 -0.204 0.000 0.851 452 L CB 0.230 41.932 42.059 -0.595 0.000 0.994 452 L HN 0.213 nan 8.230 nan 0.000 0.462 453 L N -0.439 120.711 121.223 -0.122 0.000 2.162 453 L HA -0.131 4.210 4.340 0.002 0.000 0.205 453 L C 2.664 179.523 176.870 -0.020 0.000 1.086 453 L CA 0.878 55.700 54.840 -0.030 0.000 0.778 453 L CB -0.279 41.721 42.059 -0.098 0.000 0.928 453 L HN 0.390 nan 8.230 nan 0.000 0.446 454 Q N -0.276 119.495 119.800 -0.049 0.000 2.119 454 Q HA -0.129 4.213 4.340 0.002 0.000 0.201 454 Q C 1.896 177.876 176.000 -0.034 0.000 0.972 454 Q CA 1.579 57.364 55.803 -0.031 0.000 0.847 454 Q CB -0.527 28.189 28.738 -0.038 0.000 0.903 454 Q HN 0.289 nan 8.270 nan 0.000 0.433 455 V N 0.639 120.522 119.914 -0.052 0.000 2.759 455 V HA -0.170 3.952 4.120 0.002 0.000 0.256 455 V C 2.050 178.090 176.094 -0.089 0.000 1.080 455 V CA 0.933 63.194 62.300 -0.065 0.000 1.101 455 V CB -0.444 31.332 31.823 -0.077 0.000 0.698 455 V HN 0.299 nan 8.190 nan 0.000 0.477 456 I N 0.474 120.989 120.570 -0.092 0.000 2.614 456 I HA -0.152 4.019 4.170 0.002 0.000 0.258 456 I C 2.285 178.381 176.117 -0.036 0.000 1.189 456 I CA 1.374 62.595 61.300 -0.131 0.000 1.462 456 I CB -0.274 37.645 38.000 -0.136 0.000 1.092 456 I HN 0.203 nan 8.210 nan 0.000 0.442 457 K N 0.514 120.908 120.400 -0.009 0.000 2.288 457 K HA -0.177 4.145 4.320 0.002 0.000 0.201 457 K C 1.999 178.603 176.600 0.006 0.000 1.048 457 K CA 1.169 57.465 56.287 0.015 0.000 0.956 457 K CB -0.019 32.490 32.500 0.016 0.000 0.746 457 K HN -0.057 nan 8.250 nan 0.000 0.461 458 K N -0.661 119.730 120.400 -0.015 0.000 2.418 458 K HA 0.041 4.362 4.320 0.002 0.000 0.195 458 K C 1.228 177.822 176.600 -0.010 0.000 1.035 458 K CA 0.995 57.273 56.287 -0.015 0.000 1.003 458 K CB 0.001 32.484 32.500 -0.029 0.000 0.793 458 K HN 0.099 nan 8.250 nan 0.000 0.494 459 T N -0.775 113.773 114.554 -0.011 0.000 3.044 459 T HA 0.106 4.457 4.350 0.002 0.000 0.260 459 T C 0.124 174.861 174.700 0.061 0.000 1.019 459 T CA -0.260 61.852 62.100 0.020 0.000 0.921 459 T CB -0.022 68.845 68.868 -0.003 0.000 1.053 459 T HN 0.240 nan 8.240 nan 0.000 0.533 460 E N 2.920 123.153 120.200 0.054 0.000 2.545 460 E HA 0.051 4.402 4.350 0.002 0.000 0.271 460 E C 0.427 177.061 176.600 0.057 0.000 1.508 460 E CA -0.224 56.219 56.400 0.072 0.000 1.774 460 E CB -0.197 29.547 29.700 0.074 0.000 1.460 460 E HN 0.606 nan 8.360 nan 0.000 0.449 468 L N -1.063 120.146 121.223 -0.023 0.000 5.188 468 L HA -0.178 4.164 4.340 0.002 0.000 0.431 468 L C 1.033 177.858 176.870 -0.075 0.000 1.017 468 L CA 1.492 56.307 54.840 -0.040 0.000 1.195 468 L CB -1.484 40.555 42.059 -0.033 0.000 1.860 468 L HN 0.287 nan 8.230 nan 0.000 0.691 469 L N -0.638 120.538 121.223 -0.078 0.000 2.168 469 L HA 0.003 4.344 4.340 0.002 0.000 0.203 469 L C 2.273 179.036 176.870 -0.180 0.000 1.078 469 L CA 2.017 56.763 54.840 -0.157 0.000 0.780 469 L CB -0.908 41.096 42.059 -0.092 0.000 0.939 469 L HN 0.649 nan 8.230 nan 0.000 0.451 470 Q N 0.236 120.001 119.800 -0.057 0.000 2.364 470 Q HA -0.250 4.091 4.340 0.002 0.000 0.209 470 Q C 1.515 177.503 176.000 -0.020 0.000 0.977 470 Q CA 1.298 57.102 55.803 0.001 0.000 0.885 470 Q CB 0.322 29.082 28.738 0.036 0.000 0.941 470 Q HN 0.326 nan 8.270 nan 0.000 0.464 471 E N 0.028 120.191 120.200 -0.062 0.000 2.299 471 E HA 0.024 4.375 4.350 0.002 0.000 0.193 471 E C 1.607 178.159 176.600 -0.080 0.000 0.998 471 E CA 0.439 56.808 56.400 -0.052 0.000 0.851 471 E CB 0.094 29.765 29.700 -0.048 0.000 0.795 471 E HN 0.441 nan 8.360 nan 0.000 0.492 472 I N -0.813 119.650 120.570 -0.179 0.000 2.296 472 I HA -0.189 3.982 4.170 0.002 0.000 0.242 472 I C 1.383 177.446 176.117 -0.090 0.000 1.087 472 I CA 0.894 62.058 61.300 -0.226 0.000 1.393 472 I CB -0.168 37.550 38.000 -0.469 0.000 1.093 472 I HN 0.154 nan 8.210 nan 0.000 0.421 473 Y N 0.874 121.167 120.300 -0.011 0.000 2.544 473 Y HA 0.061 4.612 4.550 0.002 0.000 0.286 473 Y C 0.711 176.618 175.900 0.012 0.000 1.141 473 Y CA -0.487 57.606 58.100 -0.012 0.000 1.299 473 Y CB 0.249 38.703 38.460 -0.009 0.000 1.030 473 Y HN -0.003 nan 8.280 nan 0.000 0.543 474 K N 0.000 120.481 120.400 0.135 0.000 2.780 474 K HA 0.000 4.321 4.320 0.002 0.000 0.191 474 K CA 0.000 56.344 56.287 0.095 0.000 0.838 474 K CB 0.000 32.546 32.500 0.077 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543