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 3d6d_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.007 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.287 115.981 115.700 -0.009 0.000 2.603 208 S HA 0.006 4.476 4.470 0.000 0.000 0.229 208 S C 1.550 176.144 174.600 -0.008 0.000 0.972 208 S CA 0.730 58.923 58.200 -0.012 0.000 0.935 208 S CB 0.076 63.266 63.200 -0.016 0.000 0.769 208 S HN 0.483 nan 8.310 nan 0.000 0.536 209 A N 1.661 124.478 122.820 -0.005 0.000 2.014 209 A HA 0.029 4.349 4.320 0.000 0.000 0.218 209 A C 1.698 179.282 177.584 0.001 0.000 1.163 209 A CA 1.314 53.350 52.037 -0.002 0.000 0.652 209 A CB -0.533 18.467 19.000 -0.001 0.000 0.808 209 A HN 0.511 nan 8.150 nan 0.000 0.449 210 D N 0.000 120.400 120.400 -0.001 0.000 2.120 210 D HA -0.033 4.607 4.640 0.000 0.000 0.202 210 D C 1.901 178.204 176.300 0.005 0.000 0.972 210 D CA 0.882 54.882 54.000 -0.000 0.000 0.837 210 D CB -0.198 40.600 40.800 -0.003 0.000 0.989 210 D HN 0.381 nan 8.370 nan 0.000 0.469 211 L N 0.477 121.701 121.223 0.002 0.000 2.043 211 L HA -0.169 4.171 4.340 0.000 0.000 0.212 211 L C 2.415 179.294 176.870 0.014 0.000 1.075 211 L CA 1.042 55.886 54.840 0.006 0.000 0.752 211 L CB -0.423 41.630 42.059 -0.010 0.000 0.891 211 L HN 0.018 nan 8.230 nan 0.000 0.432 212 R N 0.133 120.637 120.500 0.008 0.000 2.115 212 R HA -0.050 4.290 4.340 0.000 0.000 0.230 212 R C 2.297 178.618 176.300 0.035 0.000 1.111 212 R CA 1.348 57.455 56.100 0.012 0.000 0.976 212 R CB -0.787 29.513 30.300 0.001 0.000 0.870 212 R HN 0.395 nan 8.270 nan 0.000 0.445 213 A N 1.175 124.016 122.820 0.035 0.000 1.873 213 A HA -0.122 4.198 4.320 0.000 0.000 0.215 213 A C 2.158 179.794 177.584 0.085 0.000 1.186 213 A CA 0.952 53.020 52.037 0.052 0.000 0.616 213 A CB -0.514 18.503 19.000 0.027 0.000 0.823 213 A HN 0.209 nan 8.150 nan 0.000 0.442 214 L N -0.104 121.155 121.223 0.061 0.000 2.083 214 L HA -0.056 4.285 4.340 0.000 0.000 0.209 214 L C 2.596 179.558 176.870 0.153 0.000 1.083 214 L CA 2.117 57.008 54.840 0.084 0.000 0.752 214 L CB -0.837 41.251 42.059 0.049 0.000 0.899 214 L HN 0.349 nan 8.230 nan 0.000 0.433 215 A N -0.705 122.184 122.820 0.115 0.000 1.877 215 A HA -0.211 4.109 4.320 0.000 0.000 0.216 215 A C 2.426 180.111 177.584 0.168 0.000 1.186 215 A CA 1.801 53.911 52.037 0.122 0.000 0.620 215 A CB -0.623 18.412 19.000 0.059 0.000 0.822 215 A HN 0.383 nan 8.150 nan 0.000 0.443 216 K N -0.720 119.771 120.400 0.152 0.000 2.057 216 K HA -0.190 4.131 4.320 0.000 0.000 0.206 216 K C 1.999 178.753 176.600 0.257 0.000 1.050 216 K CA 1.649 58.049 56.287 0.189 0.000 0.935 216 K CB -0.573 32.006 32.500 0.132 0.000 0.715 216 K HN 0.754 nan 8.250 nan 0.000 0.439 217 H N 0.807 119.957 119.070 0.135 0.000 2.353 217 H HA -0.080 4.476 4.556 0.001 0.000 0.300 217 H C 2.134 177.560 175.328 0.163 0.000 1.090 217 H CA 1.615 57.736 56.048 0.121 0.000 1.327 217 H CB 0.051 29.858 29.762 0.076 0.000 1.383 217 H HN 0.120 nan 8.280 nan 0.000 0.508 218 L N -0.352 121.042 121.223 0.284 0.000 2.056 218 L HA -0.201 4.140 4.340 0.000 0.000 0.207 218 L C 2.646 179.748 176.870 0.387 0.000 1.078 218 L CA 1.235 56.272 54.840 0.328 0.000 0.749 218 L CB -0.704 41.568 42.059 0.356 0.000 0.901 218 L HN 0.246 nan 8.230 nan 0.000 0.433 219 Y N 1.268 121.675 120.300 0.177 0.000 2.181 219 Y HA -0.297 4.253 4.550 0.000 0.000 0.288 219 Y C 2.289 178.301 175.900 0.186 0.000 1.146 219 Y CA 1.717 59.901 58.100 0.140 0.000 1.164 219 Y CB -0.264 38.238 38.460 0.070 0.000 0.982 219 Y HN 0.223 nan 8.280 nan 0.000 0.515 220 D N -0.611 119.847 120.400 0.096 0.000 2.097 220 D HA -0.166 4.474 4.640 0.000 0.000 0.195 220 D C 2.339 178.610 176.300 -0.048 0.000 0.989 220 D CA 1.878 55.858 54.000 -0.034 0.000 0.827 220 D CB -0.373 40.420 40.800 -0.012 0.000 0.966 220 D HN 0.390 nan 8.370 nan 0.000 0.456 221 S N -0.025 115.676 115.700 0.001 0.000 2.368 221 S HA -0.186 4.284 4.470 0.000 0.000 0.225 221 S C 1.896 176.602 174.600 0.176 0.000 1.030 221 S CA 0.658 58.895 58.200 0.061 0.000 0.999 221 S CB -0.609 62.630 63.200 0.065 0.000 0.844 221 S HN 0.355 nan 8.310 nan 0.000 0.459 222 Y N 2.473 122.861 120.300 0.146 0.000 2.081 222 Y HA -0.211 4.340 4.550 0.000 0.000 0.280 222 Y C 2.073 177.945 175.900 -0.048 0.000 1.163 222 Y CA 1.472 59.563 58.100 -0.013 0.000 1.135 222 Y CB -0.398 38.035 38.460 -0.045 0.000 0.970 222 Y HN 0.087 nan 8.280 nan 0.000 0.498 223 I N 0.754 121.315 120.570 -0.016 0.000 2.208 223 I HA -0.291 3.880 4.170 0.000 0.000 0.245 223 I C 1.996 178.025 176.117 -0.147 0.000 1.097 223 I CA 1.604 62.825 61.300 -0.131 0.000 1.363 223 I CB -1.138 36.721 38.000 -0.235 0.000 1.051 223 I HN 0.299 nan 8.210 nan 0.000 0.413 224 K N -0.035 120.282 120.400 -0.138 0.000 2.296 224 K HA 0.063 4.383 4.320 0.000 0.000 0.200 224 K C 2.123 178.590 176.600 -0.222 0.000 1.048 224 K CA 0.603 56.805 56.287 -0.141 0.000 0.966 224 K CB -0.366 32.071 32.500 -0.105 0.000 0.754 224 K HN 0.185 nan 8.250 nan 0.000 0.466 225 S N 0.028 115.511 115.700 -0.361 0.000 2.458 225 S HA 0.148 4.618 4.470 0.000 0.000 0.223 225 S C -0.021 174.030 174.600 -0.916 0.000 1.019 225 S CA 0.182 57.985 58.200 -0.661 0.000 0.937 225 S CB 0.075 62.751 63.200 -0.873 0.000 0.788 225 S HN 0.106 nan 8.310 nan 0.000 0.511 226 F N 1.205 120.969 119.950 -0.309 0.000 2.427 226 F HA 0.427 4.954 4.527 0.000 0.000 0.348 226 F C -1.836 173.828 175.800 -0.228 0.000 1.125 226 F CA -2.514 55.296 58.000 -0.317 0.000 0.989 226 F CB 0.911 39.592 39.000 -0.530 0.000 1.165 226 F HN -0.106 nan 8.300 nan 0.000 0.442 227 P HA -0.165 nan 4.420 nan 0.000 0.210 227 P C 0.247 177.555 177.300 0.014 0.000 1.185 227 P CA 1.089 64.189 63.100 -0.001 0.000 0.924 227 P CB 0.373 32.081 31.700 0.013 0.000 0.786 228 L N 0.565 121.805 121.223 0.028 0.000 2.295 228 L HA 0.164 4.504 4.340 0.000 0.000 0.288 228 L C 0.610 177.492 176.870 0.020 0.000 1.079 228 L CA -0.513 54.346 54.840 0.031 0.000 0.830 228 L CB 0.184 42.266 42.059 0.038 0.000 1.200 228 L HN 0.134 nan 8.230 nan 0.000 0.438 229 T N -0.244 114.336 114.554 0.044 0.000 2.847 229 T HA 0.151 4.501 4.350 0.000 0.000 0.279 229 T C 1.017 175.785 174.700 0.115 0.000 0.984 229 T CA -0.677 61.477 62.100 0.089 0.000 0.988 229 T CB 1.694 70.650 68.868 0.145 0.000 1.040 229 T HN 0.570 nan 8.240 nan 0.000 0.528 230 K N 0.330 120.830 120.400 0.166 0.000 2.057 230 K HA -0.074 4.247 4.320 0.000 0.000 0.207 230 K C 2.449 179.120 176.600 0.117 0.000 1.049 230 K CA 1.202 57.572 56.287 0.138 0.000 0.931 230 K CB -0.857 31.735 32.500 0.154 0.000 0.714 230 K HN 0.730 nan 8.250 nan 0.000 0.440 231 A N 1.931 124.829 122.820 0.130 0.000 1.873 231 A HA -0.264 4.056 4.320 0.000 0.000 0.218 231 A C 2.080 179.715 177.584 0.086 0.000 1.193 231 A CA 2.116 54.216 52.037 0.105 0.000 0.629 231 A CB -0.624 18.448 19.000 0.120 0.000 0.826 231 A HN 0.435 nan 8.150 nan 0.000 0.447 232 K N -0.485 119.967 120.400 0.087 0.000 1.985 232 K HA -0.099 4.221 4.320 0.000 0.000 0.210 232 K C 2.211 178.853 176.600 0.071 0.000 1.047 232 K CA 1.485 57.815 56.287 0.071 0.000 0.932 232 K CB -0.476 32.063 32.500 0.066 0.000 0.716 232 K HN 0.322 nan 8.250 nan 0.000 0.439 233 A N 1.838 124.705 122.820 0.079 0.000 1.927 233 A HA -0.230 4.090 4.320 0.000 0.000 0.220 233 A C 2.161 179.796 177.584 0.085 0.000 1.185 233 A CA 1.713 53.802 52.037 0.086 0.000 0.639 233 A CB -0.629 18.425 19.000 0.090 0.000 0.820 233 A HN 0.313 nan 8.150 nan 0.000 0.451 234 R N -0.671 119.877 120.500 0.079 0.000 2.073 234 R HA -0.086 4.255 4.340 0.000 0.000 0.234 234 R C 2.493 178.824 176.300 0.053 0.000 1.134 234 R CA 1.516 57.657 56.100 0.068 0.000 0.952 234 R CB -1.364 28.974 30.300 0.063 0.000 0.850 234 R HN 0.551 nan 8.270 nan 0.000 0.433 235 A N 0.935 123.785 122.820 0.049 0.000 1.978 235 A HA -0.131 4.189 4.320 0.000 0.000 0.220 235 A C 2.295 179.898 177.584 0.031 0.000 1.170 235 A CA 1.297 53.357 52.037 0.037 0.000 0.636 235 A CB -0.492 18.531 19.000 0.039 0.000 0.810 235 A HN 0.237 nan 8.150 nan 0.000 0.448 236 I N -0.806 119.789 120.570 0.043 0.000 2.406 236 I HA -0.099 4.071 4.170 0.000 0.000 0.249 236 I C 1.713 177.841 176.117 0.019 0.000 1.122 236 I CA 0.227 61.550 61.300 0.038 0.000 1.431 236 I CB -0.259 37.779 38.000 0.064 0.000 1.087 236 I HN 0.278 nan 8.210 nan 0.000 0.424 237 L N 0.010 121.256 121.223 0.039 0.000 2.498 237 L HA -0.091 4.249 4.340 0.000 0.000 0.159 237 L C 2.540 179.396 176.870 -0.023 0.000 0.961 237 L CA 0.999 55.852 54.840 0.022 0.000 1.333 237 L CB -0.469 41.642 42.059 0.087 0.000 1.855 237 L HN 0.274 nan 8.230 nan 0.000 0.451 238 T N -1.427 113.122 114.554 -0.010 0.000 2.684 238 T HA -0.177 4.173 4.350 0.000 0.000 0.267 238 T C 1.045 175.734 174.700 -0.018 0.000 1.032 238 T CA 0.740 62.827 62.100 -0.021 0.000 1.155 238 T CB -1.510 67.362 68.868 0.007 0.000 0.857 238 T HN 0.620 nan 8.240 nan 0.000 0.457 239 G N 0.974 109.774 108.800 -0.000 0.000 2.568 239 G HA2 0.201 4.161 3.960 0.000 0.000 0.231 239 G HA3 0.201 4.161 3.960 0.000 0.000 0.231 239 G C 0.490 175.385 174.900 -0.008 0.000 1.261 239 G CA 0.076 45.177 45.100 0.001 0.000 0.855 239 G HN 0.593 nan 8.290 nan 0.000 0.576 240 K N -0.179 120.217 120.400 -0.006 0.000 2.004 240 K HA -0.053 4.267 4.320 0.000 0.000 0.217 240 K C 1.300 177.898 176.600 -0.004 0.000 1.026 240 K CA 1.333 57.614 56.287 -0.010 0.000 0.979 240 K CB -0.499 31.997 32.500 -0.008 0.000 0.818 240 K HN 0.489 nan 8.250 nan 0.000 0.447 241 T N 0.946 115.501 114.554 0.002 0.000 3.538 241 T HA -0.181 4.169 4.350 0.000 0.000 0.385 241 T C -0.074 174.630 174.700 0.007 0.000 0.766 241 T CA 1.131 63.236 62.100 0.008 0.000 1.906 241 T CB -1.818 67.059 68.868 0.015 0.000 1.760 241 T HN 0.505 nan 8.240 nan 0.000 0.678 242 T N 1.936 116.491 114.554 0.001 0.000 2.723 242 T HA 0.405 4.755 4.350 0.000 0.000 0.297 242 T C 0.718 175.422 174.700 0.006 0.000 0.925 242 T CA 0.060 62.160 62.100 0.000 0.000 1.030 242 T CB 0.300 69.162 68.868 -0.009 0.000 0.905 242 T HN 0.548 nan 8.240 nan 0.000 0.502 243 D N 3.506 123.913 120.400 0.012 0.000 2.412 243 D HA 0.032 4.672 4.640 0.000 0.000 0.326 243 D C 0.023 176.336 176.300 0.021 0.000 1.209 243 D CA -0.294 53.715 54.000 0.015 0.000 0.876 243 D CB 0.087 40.897 40.800 0.016 0.000 1.344 243 D HN 0.691 nan 8.370 nan 0.000 0.503 244 K N 0.618 121.032 120.400 0.024 0.000 3.152 244 K HA 0.224 4.544 4.320 0.000 0.000 0.206 244 K C -0.787 175.837 176.600 0.039 0.000 1.284 244 K CA -0.432 55.876 56.287 0.034 0.000 0.813 244 K CB 0.554 33.077 32.500 0.037 0.000 1.185 244 K HN -0.077 nan 8.250 nan 0.000 0.550 245 S N 2.711 118.429 115.700 0.031 0.000 2.563 245 S HA 0.194 4.664 4.470 0.000 0.000 0.284 245 S C -1.394 173.242 174.600 0.060 0.000 1.331 245 S CA -0.542 57.672 58.200 0.025 0.000 1.047 245 S CB 0.183 63.384 63.200 0.001 0.000 0.859 245 S HN 0.560 nan 8.310 nan 0.000 0.514 246 P HA 0.228 nan 4.420 nan 0.000 0.276 246 P C -0.929 176.472 177.300 0.168 0.000 1.244 246 P CA -0.599 62.583 63.100 0.137 0.000 0.801 246 P CB 0.338 32.133 31.700 0.158 0.000 1.006 247 F N 2.328 122.331 119.950 0.089 0.000 2.439 247 F HA 0.145 4.672 4.527 0.000 0.000 0.356 247 F C -0.015 175.865 175.800 0.133 0.000 1.161 247 F CA -0.413 57.638 58.000 0.084 0.000 1.151 247 F CB 0.011 39.041 39.000 0.051 0.000 1.222 247 F HN -0.045 nan 8.300 nan 0.000 0.558 248 V N 8.279 128.063 119.914 -0.217 0.000 2.450 248 V HA -0.024 4.096 4.120 0.000 0.000 0.281 248 V C 0.629 176.644 176.094 -0.132 0.000 1.019 248 V CA 0.061 62.368 62.300 0.011 0.000 1.062 248 V CB -0.037 31.837 31.823 0.085 0.000 0.979 248 V HN 0.502 nan 8.190 nan 0.000 0.477 249 I N 7.084 127.656 120.570 0.003 0.000 2.287 249 I HA 0.218 4.388 4.170 0.000 0.000 0.290 249 I C 0.586 176.567 176.117 -0.226 0.000 1.069 249 I CA -0.275 60.906 61.300 -0.199 0.000 1.237 249 I CB 0.391 38.321 38.000 -0.117 0.000 1.418 249 I HN 0.822 nan 8.210 nan 0.000 0.481 250 Y N 2.389 122.541 120.300 -0.246 0.000 2.444 250 Y HA 0.463 5.013 4.550 0.000 0.000 0.252 250 Y C 0.050 175.811 175.900 -0.232 0.000 1.091 250 Y CA -0.578 57.431 58.100 -0.153 0.000 1.276 250 Y CB 0.319 38.744 38.460 -0.060 0.000 1.170 250 Y HN 0.259 nan 8.280 nan 0.000 0.517 251 D N -0.515 119.370 120.400 -0.859 0.000 2.610 251 D HA 0.175 4.815 4.640 0.000 0.000 0.271 251 D C 0.453 176.353 176.300 -0.666 0.000 1.174 251 D CA -0.597 53.089 54.000 -0.523 0.000 0.949 251 D CB 1.722 42.380 40.800 -0.236 0.000 1.430 251 D HN 0.010 nan 8.370 nan 0.000 0.467 252 M N 0.640 120.110 119.600 -0.217 0.000 2.108 252 M HA -0.087 4.393 4.480 0.000 0.000 0.261 252 M C 1.353 177.559 176.300 -0.156 0.000 1.066 252 M CA 1.919 57.170 55.300 -0.082 0.000 1.107 252 M CB -0.578 32.060 32.600 0.062 0.000 1.356 252 M HN 0.362 nan 8.290 nan 0.000 0.406 253 N N -1.393 117.207 118.700 -0.167 0.000 2.270 253 N HA -0.094 4.646 4.740 0.000 0.000 0.181 253 N C 1.384 176.782 175.510 -0.186 0.000 1.016 253 N CA 1.194 54.166 53.050 -0.129 0.000 0.870 253 N CB 0.048 38.487 38.487 -0.080 0.000 0.979 253 N HN 0.303 nan 8.380 nan 0.000 0.431 254 S N 0.949 116.408 115.700 -0.402 0.000 2.382 254 S HA -0.112 4.359 4.470 0.000 0.000 0.228 254 S C 1.804 176.298 174.600 -0.176 0.000 1.027 254 S CA 0.707 58.637 58.200 -0.449 0.000 0.991 254 S CB -0.214 62.333 63.200 -1.088 0.000 0.823 254 S HN 0.239 nan 8.310 nan 0.000 0.469 255 L N 1.420 122.458 121.223 -0.308 0.000 2.044 255 L HA 0.066 4.406 4.340 0.000 0.000 0.205 255 L C 2.144 178.971 176.870 -0.071 0.000 1.075 255 L CA 1.633 56.367 54.840 -0.178 0.000 0.747 255 L CB -0.643 41.287 42.059 -0.216 0.000 0.903 255 L HN 0.159 nan 8.230 nan 0.000 0.435 256 M N -0.765 118.794 119.600 -0.069 0.000 2.059 256 M HA -0.180 4.300 4.480 0.000 0.000 0.259 256 M C 1.994 178.273 176.300 -0.035 0.000 1.072 256 M CA 1.699 56.978 55.300 -0.036 0.000 1.117 256 M CB -1.157 31.426 32.600 -0.027 0.000 1.320 256 M HN 0.238 nan 8.290 nan 0.000 0.408 257 M N -0.040 119.548 119.600 -0.020 0.000 2.814 257 M HA 0.073 4.554 4.480 0.000 0.000 0.203 257 M C 1.105 177.395 176.300 -0.016 0.000 1.193 257 M CA 0.141 55.442 55.300 0.002 0.000 1.040 257 M CB -0.690 31.936 32.600 0.043 0.000 1.796 257 M HN 0.419 nan 8.290 nan 0.000 0.454 258 G N -0.745 107.987 108.800 -0.113 0.000 2.371 258 G HA2 -0.001 3.960 3.960 0.000 0.000 0.177 258 G HA3 -0.001 3.960 3.960 0.000 0.000 0.177 258 G C 0.802 175.516 174.900 -0.310 0.000 1.427 258 G CA -0.296 44.558 45.100 -0.411 0.000 0.739 258 G HN 0.445 nan 8.290 nan 0.000 1.033 259 E N 0.623 120.740 120.200 -0.139 0.000 2.511 259 E HA -0.002 4.349 4.350 0.000 0.000 0.196 259 E C 0.967 177.540 176.600 -0.045 0.000 1.066 259 E CA 0.379 56.734 56.400 -0.075 0.000 0.871 259 E CB 0.152 29.836 29.700 -0.026 0.000 0.863 259 E HN 0.356 nan 8.360 nan 0.000 0.520 260 D N -0.182 120.163 120.400 -0.092 0.000 2.449 260 D HA 0.047 4.687 4.640 0.000 0.000 0.210 260 D C 0.951 177.194 176.300 -0.094 0.000 1.094 260 D CA 0.311 54.270 54.000 -0.068 0.000 0.846 260 D CB 0.495 41.261 40.800 -0.057 0.000 1.003 260 D HN 0.051 nan 8.370 nan 0.000 0.504 261 K N -0.140 120.159 120.400 -0.168 0.000 2.402 261 K HA 0.171 4.491 4.320 0.000 0.000 0.204 261 K C 0.226 176.714 176.600 -0.186 0.000 1.056 261 K CA -0.413 55.766 56.287 -0.180 0.000 1.069 261 K CB 1.761 34.117 32.500 -0.239 0.000 0.888 261 K HN 0.001 nan 8.250 nan 0.000 0.546 262 I N 1.294 121.756 120.570 -0.180 0.000 2.577 262 I HA 0.127 4.297 4.170 0.000 0.000 0.305 262 I C -0.334 175.778 176.117 -0.008 0.000 0.986 262 I CA -1.011 60.222 61.300 -0.112 0.000 1.189 262 I CB 1.333 39.256 38.000 -0.129 0.000 1.355 262 I HN -0.256 nan 8.210 nan 0.000 0.476 263 K N 6.217 126.631 120.400 0.024 0.000 2.083 263 K HA 0.189 4.509 4.320 0.000 0.000 0.246 263 K C -1.471 175.207 176.600 0.130 0.000 1.160 263 K CA 0.286 56.604 56.287 0.051 0.000 1.060 263 K CB -0.537 31.987 32.500 0.040 0.000 1.417 263 K HN 0.410 nan 8.250 nan 0.000 0.329 264 F N 2.692 122.599 119.950 -0.072 0.000 2.561 264 F HA 0.467 4.994 4.527 0.000 0.000 0.321 264 F C -0.892 174.826 175.800 -0.137 0.000 1.065 264 F CA -1.211 56.728 58.000 -0.102 0.000 0.934 264 F CB 1.463 40.410 39.000 -0.088 0.000 1.215 264 F HN 0.336 nan 8.300 nan 0.000 0.471 265 K N 3.762 123.446 120.400 -1.192 0.000 2.626 265 K HA 0.450 4.770 4.320 0.000 0.000 0.223 265 K C -1.296 174.503 176.600 -1.335 0.000 0.992 265 K CA -0.478 55.207 56.287 -1.004 0.000 1.024 265 K CB 1.705 33.847 32.500 -0.597 0.000 1.225 265 K HN 0.931 nan 8.250 nan 0.000 0.498 266 H N 1.896 120.327 119.070 -1.064 0.000 3.847 266 H HA 0.342 4.898 4.556 0.000 0.000 0.111 266 H C -1.375 173.815 175.328 -0.230 0.000 1.271 266 H CA 0.070 55.748 56.048 -0.617 0.000 1.085 266 H CB 0.324 29.703 29.762 -0.638 0.000 0.892 266 H HN 0.495 nan 8.280 nan 0.000 0.181 267 I N 2.174 122.603 120.570 -0.234 0.000 2.769 267 I HA 0.474 4.645 4.170 0.000 0.000 0.298 267 I C -0.671 175.463 176.117 0.029 0.000 1.128 267 I CA -0.456 60.743 61.300 -0.170 0.000 1.031 267 I CB 2.130 39.997 38.000 -0.222 0.000 1.235 267 I HN 0.635 nan 8.210 nan 0.000 0.423 268 T N 3.367 117.915 114.554 -0.010 0.000 2.913 268 T HA 0.503 4.853 4.350 0.000 0.000 0.287 268 T C -2.570 172.144 174.700 0.023 0.000 1.008 268 T CA -1.697 60.413 62.100 0.017 0.000 1.067 268 T CB 1.021 69.882 68.868 -0.012 0.000 0.996 268 T HN 0.399 nan 8.240 nan 0.000 0.513 269 P HA 0.289 nan 4.420 nan 0.000 0.265 269 P C -1.068 176.235 177.300 0.005 0.000 1.222 269 P CA -0.098 63.009 63.100 0.013 0.000 0.767 269 P CB 0.118 31.817 31.700 -0.002 0.000 0.801 270 L N 3.381 124.609 121.223 0.008 0.000 2.596 270 L HA 0.312 4.652 4.340 0.000 0.000 0.265 270 L C -0.317 176.557 176.870 0.008 0.000 0.962 270 L CA -0.427 54.415 54.840 0.004 0.000 0.891 270 L CB 2.456 44.514 42.059 -0.000 0.000 1.248 270 L HN 0.235 nan 8.230 nan 0.000 0.410 271 Q N 4.579 124.384 119.800 0.008 0.000 2.695 271 Q HA 0.364 4.704 4.340 0.000 0.000 0.246 271 Q C -1.332 174.674 176.000 0.009 0.000 0.961 271 Q CA -0.228 55.581 55.803 0.011 0.000 0.708 271 Q CB 0.925 29.673 28.738 0.016 0.000 1.282 271 Q HN 0.524 nan 8.270 nan 0.000 0.482 272 E N 3.172 123.376 120.200 0.008 0.000 2.762 272 E HA 0.149 4.499 4.350 0.000 0.000 0.384 272 E C -0.687 175.917 176.600 0.007 0.000 1.086 272 E CA -0.372 56.032 56.400 0.007 0.000 0.769 272 E CB -0.092 29.611 29.700 0.005 0.000 1.560 272 E HN 0.408 nan 8.360 nan 0.000 0.384 273 Q N -0.665 119.140 119.800 0.008 0.000 2.480 273 Q HA -0.173 4.167 4.340 0.000 0.000 0.265 273 Q C -0.745 175.259 176.000 0.007 0.000 1.072 273 Q CA 1.559 57.367 55.803 0.008 0.000 1.018 273 Q CB -2.064 26.678 28.738 0.007 0.000 1.433 273 Q HN 0.528 nan 8.270 nan 0.000 0.513 274 S N -0.339 115.366 115.700 0.007 0.000 2.737 274 S HA 0.602 5.073 4.470 0.000 0.000 0.269 274 S C -1.023 173.583 174.600 0.009 0.000 1.150 274 S CA -0.008 58.197 58.200 0.007 0.000 1.077 274 S CB 0.733 63.935 63.200 0.004 0.000 1.075 274 S HN 0.405 nan 8.310 nan 0.000 0.476 275 K N 2.053 122.462 120.400 0.014 0.000 2.985 275 K HA -0.143 4.177 4.320 0.000 0.000 0.599 275 K C -1.488 175.115 176.600 0.004 0.000 2.574 275 K CA 0.833 57.129 56.287 0.016 0.000 1.987 275 K CB -0.162 32.350 32.500 0.019 0.000 2.747 275 K HN 0.566 nan 8.250 nan 0.000 0.148 276 E N 2.181 122.374 120.200 -0.012 0.000 2.171 276 E HA 0.241 4.591 4.350 0.000 0.000 0.271 276 E C 0.776 177.336 176.600 -0.067 0.000 0.916 276 E CA -0.215 56.160 56.400 -0.042 0.000 0.774 276 E CB 1.709 31.368 29.700 -0.068 0.000 1.128 276 E HN 0.342 nan 8.360 nan 0.000 0.403 277 V N 2.054 121.941 119.914 -0.046 0.000 2.380 277 V HA -0.335 3.785 4.120 0.000 0.000 0.251 277 V C 2.090 178.115 176.094 -0.115 0.000 1.063 277 V CA 2.676 64.959 62.300 -0.029 0.000 1.055 277 V CB -0.724 31.119 31.823 0.033 0.000 0.657 277 V HN 0.802 nan 8.190 nan 0.000 0.455 278 A N -0.319 122.357 122.820 -0.240 0.000 1.933 278 A HA -0.147 4.173 4.320 0.000 0.000 0.218 278 A C 2.190 179.342 177.584 -0.719 0.000 1.175 278 A CA 1.828 53.561 52.037 -0.507 0.000 0.628 278 A CB -0.463 18.148 19.000 -0.649 0.000 0.814 278 A HN 0.515 nan 8.150 nan 0.000 0.444 279 I N -1.022 119.225 120.570 -0.539 0.000 2.202 279 I HA -0.258 3.912 4.170 0.000 0.000 0.242 279 I C 2.772 178.861 176.117 -0.045 0.000 1.091 279 I CA 1.425 62.535 61.300 -0.317 0.000 1.368 279 I CB -0.347 37.581 38.000 -0.120 0.000 1.058 279 I HN 0.279 nan 8.210 nan 0.000 0.410 280 R N 0.687 121.187 120.500 -0.000 0.000 2.091 280 R HA -0.126 4.215 4.340 0.000 0.000 0.238 280 R C 2.272 178.622 176.300 0.084 0.000 1.136 280 R CA 1.384 57.558 56.100 0.124 0.000 0.959 280 R CB -0.334 30.037 30.300 0.117 0.000 0.856 280 R HN 0.351 nan 8.270 nan 0.000 0.437 281 I N -0.214 120.356 120.570 -0.001 0.000 2.252 281 I HA -0.267 3.903 4.170 0.000 0.000 0.245 281 I C 2.126 178.257 176.117 0.024 0.000 1.102 281 I CA 1.084 62.377 61.300 -0.011 0.000 1.385 281 I CB -0.266 37.727 38.000 -0.012 0.000 1.064 281 I HN 0.096 nan 8.210 nan 0.000 0.414 282 F N 2.092 121.965 119.950 -0.128 0.000 2.075 282 F HA -0.264 4.263 4.527 0.000 0.000 0.297 282 F C 2.638 178.402 175.800 -0.059 0.000 1.113 282 F CA 1.766 59.718 58.000 -0.079 0.000 1.218 282 F CB -0.559 38.382 39.000 -0.098 0.000 0.984 282 F HN 0.050 nan 8.300 nan 0.000 0.472 283 Q N -0.093 119.615 119.800 -0.154 0.000 2.181 283 Q HA -0.124 4.216 4.340 0.000 0.000 0.205 283 Q C 2.470 178.237 176.000 -0.387 0.000 0.980 283 Q CA 1.189 56.799 55.803 -0.321 0.000 0.862 283 Q CB -0.810 27.900 28.738 -0.046 0.000 0.905 283 Q HN 0.623 nan 8.270 nan 0.000 0.429 284 G N 0.527 109.224 108.800 -0.173 0.000 2.402 284 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 284 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 284 G C 1.444 176.325 174.900 -0.031 0.000 1.162 284 G CA 0.835 45.936 45.100 0.002 0.000 0.777 284 G HN 0.378 nan 8.290 nan 0.000 0.539 285 C N 0.202 119.433 119.300 -0.115 0.000 2.432 285 C HA 0.020 4.480 4.460 0.000 0.000 0.280 285 C C 2.945 177.827 174.990 -0.180 0.000 1.353 285 C CA 0.591 59.557 59.018 -0.086 0.000 1.766 285 C CB -0.455 27.285 27.740 -0.000 0.000 1.924 285 C HN 0.407 nan 8.230 nan 0.000 0.509 286 Q N -0.338 119.234 119.800 -0.380 0.000 2.083 286 Q HA -0.100 4.241 4.340 0.000 0.000 0.198 286 Q C 1.968 177.702 176.000 -0.442 0.000 0.969 286 Q CA 1.287 56.781 55.803 -0.515 0.000 0.838 286 Q CB -0.666 27.566 28.738 -0.843 0.000 0.900 286 Q HN 0.755 nan 8.270 nan 0.000 0.436 287 F N 2.158 121.815 119.950 -0.488 0.000 2.075 287 F HA -0.237 4.290 4.527 0.000 0.000 0.297 287 F C 2.504 178.243 175.800 -0.101 0.000 1.113 287 F CA 1.778 59.634 58.000 -0.240 0.000 1.218 287 F CB -0.144 38.759 39.000 -0.163 0.000 0.984 287 F HN -0.011 nan 8.300 nan 0.000 0.472 288 R N 1.191 121.870 120.500 0.297 0.000 2.091 288 R HA -0.163 4.177 4.340 0.000 0.000 0.238 288 R C 2.398 178.691 176.300 -0.012 0.000 1.136 288 R CA 2.204 58.419 56.100 0.192 0.000 0.959 288 R CB -1.439 28.954 30.300 0.155 0.000 0.856 288 R HN 0.464 nan 8.270 nan 0.000 0.437 289 S N -0.709 114.935 115.700 -0.092 0.000 2.382 289 S HA -0.094 4.376 4.470 0.000 0.000 0.228 289 S C 2.080 176.583 174.600 -0.162 0.000 1.027 289 S CA 1.284 59.386 58.200 -0.164 0.000 0.991 289 S CB -0.711 62.356 63.200 -0.220 0.000 0.823 289 S HN 0.117 nan 8.310 nan 0.000 0.469 290 V N 2.440 122.256 119.914 -0.164 0.000 2.407 290 V HA -0.162 3.958 4.120 0.000 0.000 0.248 290 V C 2.762 178.763 176.094 -0.155 0.000 1.055 290 V CA 2.172 64.387 62.300 -0.140 0.000 1.049 290 V CB -0.796 30.965 31.823 -0.105 0.000 0.662 290 V HN 0.595 nan 8.190 nan 0.000 0.455 291 E N 0.307 120.403 120.200 -0.173 0.000 2.047 291 E HA -0.185 4.166 4.350 0.000 0.000 0.191 291 E C 2.380 178.939 176.600 -0.068 0.000 0.987 291 E CA 1.233 57.561 56.400 -0.120 0.000 0.799 291 E CB -0.372 29.294 29.700 -0.057 0.000 0.752 291 E HN 0.593 nan 8.360 nan 0.000 0.449 292 A N 1.372 124.157 122.820 -0.059 0.000 1.892 292 A HA -0.207 4.113 4.320 0.000 0.000 0.218 292 A C 2.573 180.141 177.584 -0.027 0.000 1.188 292 A CA 1.633 53.652 52.037 -0.029 0.000 0.631 292 A CB -0.982 17.965 19.000 -0.090 0.000 0.822 292 A HN 0.136 nan 8.150 nan 0.000 0.447 293 V N 0.001 119.866 119.914 -0.080 0.000 2.380 293 V HA -0.298 3.822 4.120 0.000 0.000 0.251 293 V C 2.746 178.813 176.094 -0.045 0.000 1.063 293 V CA 2.179 64.436 62.300 -0.073 0.000 1.055 293 V CB -0.743 31.023 31.823 -0.095 0.000 0.657 293 V HN 0.564 nan 8.190 nan 0.000 0.455 294 Q N -0.286 119.480 119.800 -0.057 0.000 2.123 294 Q HA -0.162 4.178 4.340 0.000 0.000 0.199 294 Q C 2.245 178.203 176.000 -0.071 0.000 0.966 294 Q CA 1.427 57.194 55.803 -0.059 0.000 0.845 294 Q CB -0.244 28.451 28.738 -0.071 0.000 0.907 294 Q HN 0.737 nan 8.270 nan 0.000 0.439 295 E N 0.375 120.531 120.200 -0.073 0.000 2.051 295 E HA -0.133 4.217 4.350 0.000 0.000 0.192 295 E C 2.106 178.621 176.600 -0.142 0.000 0.991 295 E CA 0.901 57.199 56.400 -0.169 0.000 0.799 295 E CB -0.144 29.486 29.700 -0.117 0.000 0.748 295 E HN 0.304 nan 8.360 nan 0.000 0.449 296 I N 1.029 121.647 120.570 0.080 0.000 2.286 296 I HA -0.241 3.929 4.170 0.000 0.000 0.248 296 I C 2.352 178.507 176.117 0.064 0.000 1.115 296 I CA 1.073 62.481 61.300 0.181 0.000 1.392 296 I CB -0.411 37.669 38.000 0.133 0.000 1.065 296 I HN 0.097 nan 8.210 nan 0.000 0.418 297 T N -0.076 114.475 114.554 -0.005 0.000 2.788 297 T HA -0.230 4.120 4.350 0.000 0.000 0.268 297 T C 1.835 176.502 174.700 -0.055 0.000 1.044 297 T CA 1.461 63.542 62.100 -0.031 0.000 1.139 297 T CB -0.221 68.640 68.868 -0.012 0.000 0.867 297 T HN 0.430 nan 8.240 nan 0.000 0.454 298 E N -0.254 119.908 120.200 -0.063 0.000 2.072 298 E HA -0.154 4.196 4.350 0.000 0.000 0.191 298 E C 2.035 178.588 176.600 -0.078 0.000 0.985 298 E CA 0.853 57.207 56.400 -0.077 0.000 0.801 298 E CB -0.185 29.446 29.700 -0.115 0.000 0.750 298 E HN 0.578 nan 8.360 nan 0.000 0.452 299 Y N 1.100 121.281 120.300 -0.199 0.000 2.128 299 Y HA -0.241 4.310 4.550 0.001 0.000 0.284 299 Y C 2.096 177.916 175.900 -0.132 0.000 1.154 299 Y CA 1.769 59.780 58.100 -0.148 0.000 1.149 299 Y CB -0.758 37.665 38.460 -0.062 0.000 0.976 299 Y HN 0.113 nan 8.280 nan 0.000 0.505 300 A N 0.611 123.245 122.820 -0.310 0.000 1.892 300 A HA -0.277 4.044 4.320 0.000 0.000 0.218 300 A C 2.198 179.401 177.584 -0.635 0.000 1.188 300 A CA 2.318 53.946 52.037 -0.681 0.000 0.631 300 A CB -0.708 17.732 19.000 -0.933 0.000 0.822 300 A HN 0.564 nan 8.150 nan 0.000 0.447 301 K N 0.107 120.338 120.400 -0.281 0.000 2.360 301 K HA -0.079 4.241 4.320 0.000 0.000 0.201 301 K C 1.929 178.526 176.600 -0.004 0.000 1.046 301 K CA 1.201 57.505 56.287 0.027 0.000 0.945 301 K CB -0.148 32.395 32.500 0.071 0.000 0.750 301 K HN 0.575 nan 8.250 nan 0.000 0.464 302 S N 0.570 116.190 115.700 -0.133 0.000 2.593 302 S HA 0.088 4.558 4.470 0.000 0.000 0.217 302 S C 0.605 175.206 174.600 0.001 0.000 0.966 302 S CA -0.400 57.762 58.200 -0.065 0.000 0.914 302 S CB -0.104 63.000 63.200 -0.160 0.000 0.776 302 S HN 0.092 nan 8.310 nan 0.000 0.523 303 I N 3.162 123.661 120.570 -0.118 0.000 2.396 303 I HA 0.288 4.459 4.170 0.000 0.000 0.289 303 I C -2.401 173.752 176.117 0.060 0.000 1.056 303 I CA -2.558 58.710 61.300 -0.052 0.000 1.365 303 I CB 0.893 38.815 38.000 -0.129 0.000 1.407 303 I HN 0.040 nan 8.210 nan 0.000 0.509 304 P HA -0.020 nan 4.420 nan 0.000 0.256 304 P C 0.853 178.180 177.300 0.046 0.000 1.173 304 P CA 0.880 63.980 63.100 0.000 0.000 0.768 304 P CB 0.402 32.060 31.700 -0.070 0.000 0.758 305 G N 2.897 111.728 108.800 0.052 0.000 2.258 305 G HA2 -0.376 3.584 3.960 0.000 0.000 0.233 305 G HA3 -0.376 3.584 3.960 0.000 0.000 0.233 305 G C 0.873 175.810 174.900 0.063 0.000 1.006 305 G CA 0.130 45.257 45.100 0.045 0.000 0.620 305 G HN 0.470 nan 8.290 nan 0.000 0.511 306 F N 2.421 122.363 119.950 -0.014 0.000 2.065 306 F HA -0.098 4.429 4.527 0.000 0.000 0.298 306 F C 2.802 178.598 175.800 -0.007 0.000 1.112 306 F CA 3.371 61.364 58.000 -0.010 0.000 1.212 306 F CB -0.366 38.622 39.000 -0.020 0.000 0.975 306 F HN 0.496 nan 8.300 nan 0.000 0.476 307 V N -1.366 118.586 119.914 0.062 0.000 3.241 307 V HA -0.164 3.957 4.120 0.000 0.000 0.269 307 V C 1.026 177.070 176.094 -0.083 0.000 1.151 307 V CA 1.931 64.218 62.300 -0.022 0.000 1.158 307 V CB -1.379 30.483 31.823 0.066 0.000 0.764 307 V HN 0.366 nan 8.190 nan 0.000 0.508 308 N N 0.302 118.953 118.700 -0.081 0.000 2.336 308 N HA 0.334 5.074 4.740 0.000 0.000 0.189 308 N C 0.199 175.648 175.510 -0.103 0.000 1.113 308 N CA 0.064 53.072 53.050 -0.070 0.000 0.858 308 N CB 0.009 38.473 38.487 -0.038 0.000 0.970 308 N HN 0.469 nan 8.380 nan 0.000 0.471 309 L N 0.309 121.425 121.223 -0.179 0.000 2.439 309 L HA 0.150 4.490 4.340 0.000 0.000 0.261 309 L C 0.774 177.545 176.870 -0.164 0.000 1.153 309 L CA -0.750 53.983 54.840 -0.180 0.000 0.808 309 L CB 0.471 42.370 42.059 -0.266 0.000 1.126 309 L HN 0.202 nan 8.230 nan 0.000 0.460 310 D N 0.988 121.319 120.400 -0.115 0.000 2.648 310 D HA -0.104 4.536 4.640 0.000 0.000 0.229 310 D C 0.876 177.112 176.300 -0.108 0.000 1.119 310 D CA -0.042 53.907 54.000 -0.086 0.000 0.850 310 D CB 1.005 41.769 40.800 -0.060 0.000 1.169 310 D HN 0.310 nan 8.370 nan 0.000 0.489 311 L N 4.890 126.064 121.223 -0.082 0.000 2.079 311 L HA -0.203 4.137 4.340 0.000 0.000 0.210 311 L C 2.279 179.118 176.870 -0.052 0.000 1.081 311 L CA 1.174 55.968 54.840 -0.075 0.000 0.752 311 L CB -0.668 41.365 42.059 -0.043 0.000 0.896 311 L HN 0.509 nan 8.230 nan 0.000 0.433 312 N N -0.294 118.386 118.700 -0.034 0.000 2.166 312 N HA -0.181 4.559 4.740 0.000 0.000 0.186 312 N C 1.362 176.870 175.510 -0.003 0.000 1.019 312 N CA 1.485 54.529 53.050 -0.009 0.000 0.856 312 N CB -0.230 38.255 38.487 -0.003 0.000 0.993 312 N HN 0.382 nan 8.380 nan 0.000 0.426 313 D N 0.989 121.369 120.400 -0.032 0.000 2.183 313 D HA -0.073 4.567 4.640 0.000 0.000 0.203 313 D C 1.950 178.233 176.300 -0.029 0.000 0.969 313 D CA 0.623 54.609 54.000 -0.024 0.000 0.842 313 D CB -0.140 40.631 40.800 -0.049 0.000 0.957 313 D HN 0.384 nan 8.370 nan 0.000 0.484 314 Q N 0.211 119.938 119.800 -0.122 0.000 2.050 314 Q HA -0.100 4.241 4.340 0.000 0.000 0.202 314 Q C 2.355 178.427 176.000 0.121 0.000 0.980 314 Q CA 0.929 56.639 55.803 -0.155 0.000 0.840 314 Q CB 0.008 28.553 28.738 -0.320 0.000 0.898 314 Q HN 0.141 nan 8.270 nan 0.000 0.424 315 V N 0.487 120.445 119.914 0.073 0.000 2.295 315 V HA -0.280 3.840 4.120 0.000 0.000 0.246 315 V C 2.230 178.397 176.094 0.122 0.000 1.049 315 V CA 2.213 64.569 62.300 0.093 0.000 1.024 315 V CB -0.862 30.993 31.823 0.053 0.000 0.648 315 V HN 0.449 nan 8.190 nan 0.000 0.447 316 T N 0.463 115.098 114.554 0.135 0.000 2.684 316 T HA -0.189 4.161 4.350 0.000 0.000 0.267 316 T C 1.877 176.767 174.700 0.317 0.000 1.036 316 T CA 1.738 63.978 62.100 0.233 0.000 1.148 316 T CB -0.352 68.627 68.868 0.185 0.000 0.863 316 T HN 0.293 nan 8.240 nan 0.000 0.436 317 L N 0.076 121.442 121.223 0.239 0.000 2.083 317 L HA -0.086 4.254 4.340 0.000 0.000 0.209 317 L C 2.394 179.409 176.870 0.243 0.000 1.083 317 L CA 0.715 55.709 54.840 0.257 0.000 0.752 317 L CB -0.453 41.785 42.059 0.298 0.000 0.899 317 L HN 0.226 nan 8.230 nan 0.000 0.433 318 L N 0.033 121.390 121.223 0.222 0.000 2.072 318 L HA -0.159 4.182 4.340 0.000 0.000 0.205 318 L C 2.521 179.436 176.870 0.074 0.000 1.079 318 L CA 1.604 56.525 54.840 0.136 0.000 0.752 318 L CB -0.884 41.257 42.059 0.137 0.000 0.906 318 L HN 0.194 nan 8.230 nan 0.000 0.436 319 K N -1.322 119.107 120.400 0.048 0.000 2.103 319 K HA -0.232 4.089 4.320 0.000 0.000 0.207 319 K C 1.844 178.320 176.600 -0.206 0.000 1.048 319 K CA 1.899 58.118 56.287 -0.112 0.000 0.930 319 K CB -0.176 32.188 32.500 -0.226 0.000 0.716 319 K HN 0.293 nan 8.250 nan 0.000 0.444 320 Y N -1.363 118.984 120.300 0.077 0.000 2.497 320 Y HA 0.224 4.774 4.550 0.000 0.000 0.265 320 Y C 2.176 178.115 175.900 0.064 0.000 1.111 320 Y CA 0.440 58.584 58.100 0.072 0.000 1.288 320 Y CB 0.482 38.971 38.460 0.048 0.000 1.082 320 Y HN 0.169 nan 8.280 nan 0.000 0.536 321 G N -0.963 107.941 108.800 0.173 0.000 2.662 321 G HA2 -0.060 3.901 3.960 0.000 0.000 0.212 321 G HA3 -0.060 3.901 3.960 0.000 0.000 0.212 321 G C 1.627 176.543 174.900 0.028 0.000 1.141 321 G CA 0.453 45.608 45.100 0.091 0.000 0.797 321 G HN 0.183 nan 8.290 nan 0.000 0.531 322 V N 0.898 120.818 119.914 0.011 0.000 2.282 322 V HA -0.269 3.851 4.120 0.000 0.000 0.249 322 V C 2.501 178.490 176.094 -0.175 0.000 1.057 322 V CA 2.401 64.650 62.300 -0.086 0.000 1.032 322 V CB -0.653 31.100 31.823 -0.118 0.000 0.645 322 V HN 0.476 nan 8.190 nan 0.000 0.447 323 H N -0.319 118.678 119.070 -0.122 0.000 2.387 323 H HA -0.136 4.420 4.556 0.000 0.000 0.299 323 H C 2.368 177.597 175.328 -0.166 0.000 1.090 323 H CA 1.851 57.789 56.048 -0.183 0.000 1.332 323 H CB 0.003 29.731 29.762 -0.058 0.000 1.386 323 H HN 0.515 nan 8.280 nan 0.000 0.516 324 E N -0.155 120.065 120.200 0.033 0.000 2.106 324 E HA -0.128 4.222 4.350 0.000 0.000 0.192 324 E C 1.760 178.290 176.600 -0.117 0.000 0.984 324 E CA 0.753 57.135 56.400 -0.030 0.000 0.806 324 E CB 0.144 29.823 29.700 -0.035 0.000 0.750 324 E HN 0.377 nan 8.360 nan 0.000 0.458 325 I N 0.914 121.401 120.570 -0.139 0.000 2.252 325 I HA -0.217 3.953 4.170 0.000 0.000 0.245 325 I C 2.326 178.305 176.117 -0.229 0.000 1.102 325 I CA 1.167 62.367 61.300 -0.167 0.000 1.385 325 I CB -0.788 37.135 38.000 -0.127 0.000 1.064 325 I HN 0.179 nan 8.210 nan 0.000 0.414 326 I N -0.101 120.276 120.570 -0.322 0.000 2.208 326 I HA -0.351 3.820 4.170 0.000 0.000 0.245 326 I C 2.499 178.343 176.117 -0.456 0.000 1.097 326 I CA 1.692 62.724 61.300 -0.446 0.000 1.363 326 I CB -0.445 37.170 38.000 -0.641 0.000 1.051 326 I HN 0.127 nan 8.210 nan 0.000 0.413 327 Y N 0.575 120.735 120.300 -0.234 0.000 2.439 327 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 327 Y C 2.767 178.547 175.900 -0.201 0.000 1.130 327 Y CA 0.982 58.924 58.100 -0.263 0.000 1.254 327 Y CB -1.149 37.074 38.460 -0.395 0.000 1.000 327 Y HN 0.111 nan 8.280 nan 0.000 0.554 328 T N -0.170 114.331 114.554 -0.088 0.000 2.701 328 T HA -0.170 4.181 4.350 0.000 0.000 0.263 328 T C 1.955 176.640 174.700 -0.025 0.000 1.040 328 T CA 1.549 63.592 62.100 -0.096 0.000 1.147 328 T CB -0.270 68.572 68.868 -0.043 0.000 0.865 328 T HN 0.268 nan 8.240 nan 0.000 0.426 329 M N 0.567 120.123 119.600 -0.075 0.000 2.319 329 M HA 0.123 4.604 4.480 0.000 0.000 0.265 329 M C 2.260 178.531 176.300 -0.048 0.000 1.068 329 M CA 0.791 56.044 55.300 -0.079 0.000 1.118 329 M CB -0.393 32.056 32.600 -0.252 0.000 1.395 329 M HN 0.174 nan 8.290 nan 0.000 0.435 330 L N 0.442 121.627 121.223 -0.063 0.000 2.083 330 L HA -0.182 4.159 4.340 0.000 0.000 0.209 330 L C 2.579 179.458 176.870 0.016 0.000 1.083 330 L CA 1.448 56.263 54.840 -0.042 0.000 0.752 330 L CB -0.394 41.642 42.059 -0.039 0.000 0.899 330 L HN 0.289 nan 8.230 nan 0.000 0.433 331 A N -1.146 121.723 122.820 0.080 0.000 2.019 331 A HA -0.186 4.135 4.320 0.000 0.000 0.219 331 A C 2.321 179.991 177.584 0.142 0.000 1.164 331 A CA 1.808 53.926 52.037 0.135 0.000 0.644 331 A CB -0.497 18.641 19.000 0.230 0.000 0.805 331 A HN 0.504 nan 8.150 nan 0.000 0.449 332 S N -0.419 115.362 115.700 0.135 0.000 2.419 332 S HA -0.013 4.457 4.470 0.000 0.000 0.233 332 S C 1.361 176.023 174.600 0.104 0.000 1.016 332 S CA 1.170 59.447 58.200 0.128 0.000 0.974 332 S CB -0.264 63.005 63.200 0.115 0.000 0.786 332 S HN 0.565 nan 8.310 nan 0.000 0.492 333 L N 0.005 121.277 121.223 0.082 0.000 2.640 333 L HA 0.329 4.669 4.340 0.000 0.000 0.230 333 L C 0.361 177.303 176.870 0.119 0.000 1.123 333 L CA 0.006 54.902 54.840 0.093 0.000 0.900 333 L CB -0.204 41.892 42.059 0.061 0.000 1.146 333 L HN 0.228 nan 8.230 nan 0.000 0.484 334 M N 0.344 120.009 119.600 0.110 0.000 2.706 334 M HA 0.381 4.861 4.480 0.000 0.000 0.304 334 M C -0.394 176.033 176.300 0.211 0.000 1.217 334 M CA -0.428 54.961 55.300 0.148 0.000 0.922 334 M CB 2.024 34.637 32.600 0.023 0.000 1.637 334 M HN 0.077 nan 8.290 nan 0.000 0.492 335 N N -0.267 118.613 118.700 0.300 0.000 2.972 335 N HA 0.306 5.046 4.740 0.000 0.000 0.262 335 N C -0.850 174.844 175.510 0.306 0.000 1.478 335 N CA -0.663 52.540 53.050 0.255 0.000 0.841 335 N CB 1.212 39.845 38.487 0.244 0.000 1.512 335 N HN 0.391 nan 8.380 nan 0.000 0.548 336 K N -0.267 120.255 120.400 0.205 0.000 2.442 336 K HA 0.058 4.378 4.320 0.000 0.000 0.198 336 K C 0.229 176.875 176.600 0.076 0.000 1.042 336 K CA 1.213 57.594 56.287 0.156 0.000 0.958 336 K CB 0.027 32.580 32.500 0.087 0.000 0.766 336 K HN 0.437 nan 8.250 nan 0.000 0.474 337 D N -0.655 119.831 120.400 0.143 0.000 2.423 337 D HA 0.159 4.799 4.640 0.000 0.000 0.208 337 D C 0.755 177.141 176.300 0.144 0.000 1.068 337 D CA 0.578 54.646 54.000 0.113 0.000 0.860 337 D CB 1.055 41.965 40.800 0.183 0.000 0.992 337 D HN 0.262 nan 8.370 nan 0.000 0.504 338 G N -0.095 108.882 108.800 0.294 0.000 2.430 338 G HA2 0.397 4.357 3.960 0.000 0.000 0.300 338 G HA3 0.397 4.357 3.960 0.000 0.000 0.300 338 G C -2.093 172.905 174.900 0.163 0.000 1.330 338 G CA -0.356 44.760 45.100 0.026 0.000 0.813 338 G HN 0.025 nan 8.290 nan 0.000 0.487 339 V N 0.196 119.983 119.914 -0.213 0.000 2.709 339 V HA 0.728 4.849 4.120 0.000 0.000 0.308 339 V C -0.345 175.702 176.094 -0.079 0.000 1.062 339 V CA -0.913 61.366 62.300 -0.035 0.000 0.901 339 V CB 1.475 33.283 31.823 -0.026 0.000 1.003 339 V HN 0.800 nan 8.190 nan 0.000 0.425 340 L N 5.977 127.274 121.223 0.123 0.000 2.426 340 L HA 0.384 4.724 4.340 0.000 0.000 0.271 340 L C -0.389 176.533 176.870 0.088 0.000 1.169 340 L CA 0.265 55.212 54.840 0.179 0.000 0.836 340 L CB 0.993 43.164 42.059 0.188 0.000 1.112 340 L HN 0.544 nan 8.230 nan 0.000 0.465 341 I N 0.919 121.548 120.570 0.098 0.000 3.042 341 I HA 0.251 4.422 4.170 0.000 0.000 0.310 341 I C 0.158 176.319 176.117 0.073 0.000 1.117 341 I CA -0.323 61.011 61.300 0.058 0.000 1.003 341 I CB 1.980 39.996 38.000 0.026 0.000 1.228 341 I HN 0.616 nan 8.210 nan 0.000 0.443 342 S N 3.287 119.023 115.700 0.060 0.000 3.341 342 S HA -0.185 4.285 4.470 0.000 0.000 0.414 342 S C 0.780 175.432 174.600 0.087 0.000 0.869 342 S CA 1.223 59.474 58.200 0.085 0.000 1.349 342 S CB -1.040 62.206 63.200 0.077 0.000 0.938 342 S HN 0.955 nan 8.310 nan 0.000 0.615 343 E N 0.934 121.183 120.200 0.083 0.000 3.146 343 E HA -0.245 4.105 4.350 0.000 0.000 0.277 343 E C 1.070 177.714 176.600 0.074 0.000 1.003 343 E CA 2.649 59.092 56.400 0.072 0.000 0.861 343 E CB -1.531 28.210 29.700 0.068 0.000 1.436 343 E HN 2.350 nan 8.360 nan 0.000 0.455 344 G N -1.502 107.350 108.800 0.087 0.000 2.144 344 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 344 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 344 G C 0.586 175.553 174.900 0.111 0.000 0.988 344 G CA 0.342 45.502 45.100 0.101 0.000 0.659 344 G HN 0.257 nan 8.290 nan 0.000 0.522 345 Q N -0.112 119.752 119.800 0.108 0.000 2.398 345 Q HA 0.282 4.622 4.340 0.000 0.000 0.204 345 Q C 1.465 177.563 176.000 0.164 0.000 0.932 345 Q CA 1.215 57.087 55.803 0.115 0.000 0.916 345 Q CB 0.660 29.450 28.738 0.087 0.000 1.024 345 Q HN 0.829 nan 8.270 nan 0.000 0.504 346 G N -0.522 108.384 108.800 0.176 0.000 3.042 346 G HA2 0.588 4.548 3.960 0.000 0.000 0.278 346 G HA3 0.588 4.548 3.960 0.000 0.000 0.278 346 G C -1.768 173.309 174.900 0.295 0.000 1.371 346 G CA -0.567 44.676 45.100 0.239 0.000 1.009 346 G HN 0.069 nan 8.290 nan 0.000 0.523 347 F N 0.318 120.341 119.950 0.121 0.000 2.991 347 F HA 0.535 5.062 4.527 0.000 0.000 0.355 347 F C -0.704 175.168 175.800 0.119 0.000 1.262 347 F CA -0.816 57.250 58.000 0.109 0.000 1.127 347 F CB 1.678 40.729 39.000 0.085 0.000 1.447 347 F HN 0.418 nan 8.300 nan 0.000 0.584 348 M N 6.374 125.776 119.600 -0.330 0.000 2.113 348 M HA 0.315 4.795 4.480 0.000 0.000 0.352 348 M C 0.195 176.279 176.300 -0.360 0.000 1.170 348 M CA -0.421 54.787 55.300 -0.154 0.000 1.053 348 M CB 1.140 33.768 32.600 0.046 0.000 1.601 348 M HN 0.771 nan 8.290 nan 0.000 0.459 349 T N 1.153 115.626 114.554 -0.134 0.000 2.856 349 T HA 0.134 4.484 4.350 0.000 0.000 0.306 349 T C 0.938 175.608 174.700 -0.049 0.000 1.062 349 T CA -0.281 61.779 62.100 -0.066 0.000 1.083 349 T CB 0.846 69.817 68.868 0.172 0.000 0.984 349 T HN 0.909 nan 8.240 nan 0.000 0.542 350 R N 0.221 120.597 120.500 -0.207 0.000 2.148 350 R HA -0.082 4.258 4.340 0.000 0.000 0.227 350 R C 2.283 178.450 176.300 -0.221 0.000 1.103 350 R CA 1.041 56.829 56.100 -0.520 0.000 0.983 350 R CB -0.167 29.605 30.300 -0.880 0.000 0.874 350 R HN 0.854 nan 8.270 nan 0.000 0.451 351 E N 0.176 120.341 120.200 -0.059 0.000 2.028 351 E HA -0.207 4.143 4.350 0.000 0.000 0.190 351 E C 1.595 178.250 176.600 0.091 0.000 0.984 351 E CA 1.080 57.492 56.400 0.021 0.000 0.800 351 E CB -0.319 29.424 29.700 0.072 0.000 0.758 351 E HN 0.316 nan 8.360 nan 0.000 0.448 352 F N 1.555 121.510 119.950 0.009 0.000 2.202 352 F HA -0.151 4.377 4.527 0.000 0.000 0.301 352 F C 2.116 177.935 175.800 0.032 0.000 1.082 352 F CA 1.073 59.087 58.000 0.024 0.000 1.313 352 F CB -0.285 38.727 39.000 0.022 0.000 1.024 352 F HN -0.003 nan 8.300 nan 0.000 0.495 353 L N -0.079 121.074 121.223 -0.116 0.000 2.072 353 L HA -0.145 4.195 4.340 0.000 0.000 0.205 353 L C 2.343 179.169 176.870 -0.073 0.000 1.079 353 L CA 1.386 56.147 54.840 -0.132 0.000 0.752 353 L CB -0.567 41.549 42.059 0.095 0.000 0.906 353 L HN -0.019 nan 8.230 nan 0.000 0.436 354 K N -0.769 119.607 120.400 -0.039 0.000 2.525 354 K HA -0.058 4.262 4.320 0.000 0.000 0.192 354 K C 1.840 178.426 176.600 -0.023 0.000 1.029 354 K CA 0.416 56.697 56.287 -0.010 0.000 1.029 354 K CB 0.202 32.692 32.500 -0.017 0.000 0.814 354 K HN 0.056 nan 8.250 nan 0.000 0.503 355 S N -0.133 115.530 115.700 -0.062 0.000 2.511 355 S HA 0.196 4.666 4.470 0.000 0.000 0.214 355 S C 0.691 175.247 174.600 -0.074 0.000 0.997 355 S CA -0.432 57.743 58.200 -0.043 0.000 0.908 355 S CB 0.096 63.296 63.200 -0.001 0.000 0.803 355 S HN 0.168 nan 8.310 nan 0.000 0.504 356 L N 1.723 122.866 121.223 -0.132 0.000 2.421 356 L HA 0.236 4.576 4.340 0.000 0.000 0.241 356 L C 1.385 178.257 176.870 0.003 0.000 1.240 356 L CA -0.389 54.386 54.840 -0.108 0.000 0.827 356 L CB 0.025 42.019 42.059 -0.109 0.000 1.156 356 L HN 0.247 nan 8.230 nan 0.000 0.538 357 R N -0.200 120.334 120.500 0.058 0.000 2.924 357 R HA -0.116 4.224 4.340 0.000 0.000 0.272 357 R C 1.097 177.446 176.300 0.082 0.000 1.012 357 R CA -0.067 56.095 56.100 0.103 0.000 1.171 357 R CB 0.379 30.807 30.300 0.212 0.000 1.086 357 R HN 0.397 nan 8.270 nan 0.000 0.489 358 K N 1.239 121.661 120.400 0.036 0.000 2.044 358 K HA -0.136 4.184 4.320 0.000 0.000 0.210 358 K C -0.919 175.637 176.600 -0.073 0.000 1.049 358 K CA 2.105 58.383 56.287 -0.014 0.000 0.927 358 K CB -0.908 31.577 32.500 -0.026 0.000 0.713 358 K HN 0.517 nan 8.250 nan 0.000 0.443 359 P HA -0.027 nan 4.420 nan 0.000 0.219 359 P C 0.597 177.591 177.300 -0.510 0.000 1.154 359 P CA 0.973 63.819 63.100 -0.423 0.000 0.826 359 P CB 0.129 31.403 31.700 -0.709 0.000 0.795 360 F N -1.151 118.706 119.950 -0.154 0.000 2.797 360 F HA 0.270 4.797 4.527 0.000 0.000 0.302 360 F C 2.201 177.989 175.800 -0.019 0.000 1.130 360 F CA 0.470 58.380 58.000 -0.150 0.000 1.387 360 F CB -0.938 37.946 39.000 -0.195 0.000 1.107 360 F HN -0.078 nan 8.300 nan 0.000 0.577 361 G N -0.006 108.859 108.800 0.109 0.000 2.539 361 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 361 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 361 G C 0.685 175.646 174.900 0.101 0.000 1.141 361 G CA 0.475 45.625 45.100 0.083 0.000 0.806 361 G HN 0.363 nan 8.290 nan 0.000 0.533 362 D N -0.668 119.791 120.400 0.098 0.000 2.525 362 D HA 0.170 4.811 4.640 0.000 0.000 0.229 362 D C 1.081 177.477 176.300 0.160 0.000 1.202 362 D CA -0.824 53.234 54.000 0.098 0.000 0.828 362 D CB -0.086 40.740 40.800 0.043 0.000 1.008 362 D HN 0.188 nan 8.370 nan 0.000 0.493 363 F N 0.919 120.894 119.950 0.041 0.000 2.179 363 F HA 0.124 4.651 4.527 0.000 0.000 0.292 363 F C 1.805 177.680 175.800 0.125 0.000 1.089 363 F CA 0.985 59.030 58.000 0.075 0.000 1.295 363 F CB 0.183 39.256 39.000 0.122 0.000 1.041 363 F HN -0.138 nan 8.300 nan 0.000 0.487 364 M N -0.297 119.432 119.600 0.215 0.000 2.510 364 M HA 0.001 4.482 4.480 0.000 0.000 0.256 364 M C 1.883 178.335 176.300 0.252 0.000 1.132 364 M CA 0.599 55.986 55.300 0.145 0.000 1.105 364 M CB -0.881 31.908 32.600 0.315 0.000 1.375 364 M HN 0.066 nan 8.290 nan 0.000 0.477 365 E N 0.943 121.296 120.200 0.255 0.000 2.086 365 E HA -0.177 4.173 4.350 0.000 0.000 0.200 365 E C -0.673 176.037 176.600 0.184 0.000 1.012 365 E CA 1.742 58.293 56.400 0.250 0.000 0.812 365 E CB -1.416 28.359 29.700 0.125 0.000 0.743 365 E HN 0.337 nan 8.360 nan 0.000 0.453 366 P HA -0.147 nan 4.420 nan 0.000 0.217 366 P C 1.037 178.329 177.300 -0.013 0.000 1.150 366 P CA 1.388 64.490 63.100 0.003 0.000 0.832 366 P CB -0.003 31.651 31.700 -0.076 0.000 0.787 367 K N -0.757 119.580 120.400 -0.106 0.000 2.097 367 K HA -0.057 4.263 4.320 0.000 0.000 0.205 367 K C 2.177 178.759 176.600 -0.030 0.000 1.050 367 K CA 0.952 57.153 56.287 -0.143 0.000 0.938 367 K CB -1.281 31.053 32.500 -0.275 0.000 0.718 367 K HN 0.172 nan 8.250 nan 0.000 0.442 368 F N 2.544 122.528 119.950 0.056 0.000 2.126 368 F HA -0.136 4.392 4.527 0.001 0.000 0.299 368 F C 2.366 178.212 175.800 0.076 0.000 1.096 368 F CA 1.417 59.458 58.000 0.069 0.000 1.255 368 F CB -0.353 38.676 39.000 0.048 0.000 0.997 368 F HN 0.144 nan 8.300 nan 0.000 0.479 369 E N -0.791 119.556 120.200 0.245 0.000 2.077 369 E HA -0.247 4.103 4.350 0.000 0.000 0.193 369 E C 2.105 178.795 176.600 0.150 0.000 0.989 369 E CA 1.422 57.921 56.400 0.165 0.000 0.800 369 E CB -0.525 29.250 29.700 0.126 0.000 0.746 369 E HN 0.422 nan 8.360 nan 0.000 0.452 370 F N 1.817 121.781 119.950 0.023 0.000 2.102 370 F HA -0.165 4.362 4.527 0.000 0.000 0.298 370 F C 2.279 178.131 175.800 0.086 0.000 1.105 370 F CA 1.508 59.520 58.000 0.020 0.000 1.239 370 F CB -0.409 38.554 39.000 -0.061 0.000 0.991 370 F HN -0.065 nan 8.300 nan 0.000 0.474 371 A N 0.056 122.908 122.820 0.053 0.000 1.908 371 A HA -0.140 4.180 4.320 0.000 0.000 0.218 371 A C 2.322 179.911 177.584 0.008 0.000 1.181 371 A CA 2.014 54.061 52.037 0.017 0.000 0.627 371 A CB -1.456 17.600 19.000 0.094 0.000 0.818 371 A HN 0.315 nan 8.150 nan 0.000 0.445 372 V N 0.091 120.034 119.914 0.048 0.000 2.287 372 V HA -0.312 3.808 4.120 0.000 0.000 0.248 372 V C 2.493 178.571 176.094 -0.027 0.000 1.053 372 V CA 2.536 64.861 62.300 0.042 0.000 1.027 372 V CB -0.662 31.204 31.823 0.072 0.000 0.646 372 V HN 0.583 nan 8.190 nan 0.000 0.447 373 K N -1.026 119.334 120.400 -0.066 0.000 2.062 373 K HA -0.103 4.217 4.320 0.000 0.000 0.205 373 K C 2.105 178.600 176.600 -0.174 0.000 1.051 373 K CA 1.473 57.698 56.287 -0.103 0.000 0.941 373 K CB -0.327 32.125 32.500 -0.080 0.000 0.719 373 K HN 0.385 nan 8.250 nan 0.000 0.440 374 F N 3.027 122.689 119.950 -0.479 0.000 2.102 374 F HA -0.182 4.345 4.527 0.000 0.000 0.298 374 F C 1.669 177.301 175.800 -0.280 0.000 1.105 374 F CA 1.447 59.137 58.000 -0.518 0.000 1.239 374 F CB -0.190 38.263 39.000 -0.912 0.000 0.991 374 F HN 0.024 nan 8.300 nan 0.000 0.474 375 N N 0.662 119.266 118.700 -0.159 0.000 2.443 375 N HA -0.104 4.636 4.740 0.000 0.000 0.184 375 N C 1.892 177.291 175.510 -0.186 0.000 1.037 375 N CA 1.022 53.980 53.050 -0.154 0.000 0.896 375 N CB -0.592 37.889 38.487 -0.010 0.000 0.959 375 N HN 0.410 nan 8.380 nan 0.000 0.442 376 A N 0.818 123.529 122.820 -0.181 0.000 2.070 376 A HA -0.026 4.295 4.320 0.000 0.000 0.220 376 A C 2.153 179.614 177.584 -0.206 0.000 1.159 376 A CA 0.640 52.587 52.037 -0.151 0.000 0.656 376 A CB -0.491 18.436 19.000 -0.122 0.000 0.800 376 A HN 0.230 nan 8.150 nan 0.000 0.453 377 L N -0.930 120.097 121.223 -0.326 0.000 2.465 377 L HA -0.061 4.280 4.340 0.000 0.000 0.224 377 L C 0.341 177.000 176.870 -0.352 0.000 1.145 377 L CA 0.570 55.179 54.840 -0.385 0.000 0.834 377 L CB -0.649 41.065 42.059 -0.575 0.000 0.944 377 L HN 0.475 nan 8.230 nan 0.000 0.451 378 E N 0.364 120.402 120.200 -0.270 0.000 2.328 378 E HA -0.232 4.118 4.350 0.000 0.000 0.233 378 E C -0.278 176.245 176.600 -0.128 0.000 1.219 378 E CA -0.072 56.236 56.400 -0.155 0.000 0.717 378 E CB -1.126 28.529 29.700 -0.075 0.000 1.210 378 E HN 0.178 nan 8.360 nan 0.000 0.381 379 L N 1.071 122.158 121.223 -0.226 0.000 2.472 379 L HA 0.182 4.522 4.340 0.000 0.000 0.260 379 L C 0.911 177.786 176.870 0.008 0.000 1.209 379 L CA 0.620 55.383 54.840 -0.129 0.000 0.817 379 L CB 0.436 42.354 42.059 -0.234 0.000 1.106 379 L HN 0.202 nan 8.230 nan 0.000 0.479 380 D N -2.062 118.378 120.400 0.066 0.000 2.553 380 D HA 0.227 4.867 4.640 0.000 0.000 0.249 380 D C 0.271 176.596 176.300 0.042 0.000 1.062 380 D CA -0.542 53.493 54.000 0.058 0.000 1.085 380 D CB 0.456 41.280 40.800 0.040 0.000 1.350 380 D HN 0.387 nan 8.370 nan 0.000 0.575 381 D N -0.465 119.983 120.400 0.079 0.000 2.133 381 D HA -0.191 4.449 4.640 0.000 0.000 0.195 381 D C 1.922 178.171 176.300 -0.086 0.000 0.997 381 D CA 2.187 56.192 54.000 0.008 0.000 0.840 381 D CB -0.191 40.794 40.800 0.309 0.000 0.947 381 D HN 0.500 nan 8.370 nan 0.000 0.452 382 S N 0.715 116.432 115.700 0.028 0.000 2.402 382 S HA -0.140 4.330 4.470 0.000 0.000 0.229 382 S C 1.501 176.088 174.600 -0.022 0.000 1.021 382 S CA 0.910 59.082 58.200 -0.045 0.000 0.974 382 S CB -0.016 62.975 63.200 -0.348 0.000 0.800 382 S HN 0.079 nan 8.310 nan 0.000 0.484 383 D N 2.014 122.412 120.400 -0.004 0.000 2.091 383 D HA 0.055 4.695 4.640 0.000 0.000 0.199 383 D C 2.089 178.434 176.300 0.076 0.000 0.980 383 D CA 0.969 55.000 54.000 0.051 0.000 0.831 383 D CB -0.477 40.366 40.800 0.072 0.000 0.987 383 D HN 0.354 nan 8.370 nan 0.000 0.460 384 L N 1.064 122.303 121.223 0.027 0.000 2.079 384 L HA -0.183 4.157 4.340 0.000 0.000 0.210 384 L C 2.608 179.486 176.870 0.012 0.000 1.081 384 L CA 1.033 55.931 54.840 0.096 0.000 0.752 384 L CB -0.443 41.649 42.059 0.054 0.000 0.896 384 L HN -0.027 nan 8.230 nan 0.000 0.433 385 A N 0.575 123.229 122.820 -0.276 0.000 1.892 385 A HA -0.233 4.087 4.320 0.000 0.000 0.218 385 A C 2.183 179.898 177.584 0.218 0.000 1.188 385 A CA 1.934 53.885 52.037 -0.144 0.000 0.631 385 A CB -0.712 18.226 19.000 -0.103 0.000 0.822 385 A HN 0.389 nan 8.150 nan 0.000 0.447 386 I N -2.099 118.594 120.570 0.206 0.000 2.202 386 I HA -0.188 3.983 4.170 0.000 0.000 0.242 386 I C 2.379 178.674 176.117 0.296 0.000 1.091 386 I CA 1.490 62.938 61.300 0.247 0.000 1.368 386 I CB -0.463 37.655 38.000 0.197 0.000 1.058 386 I HN 0.413 nan 8.210 nan 0.000 0.410 387 F N 2.062 122.102 119.950 0.151 0.000 2.126 387 F HA -0.216 4.311 4.527 0.000 0.000 0.299 387 F C 2.258 178.156 175.800 0.164 0.000 1.096 387 F CA 1.508 59.608 58.000 0.167 0.000 1.255 387 F CB -0.392 38.715 39.000 0.177 0.000 0.997 387 F HN -0.082 nan 8.300 nan 0.000 0.479 388 I N 0.016 120.633 120.570 0.077 0.000 2.286 388 I HA -0.303 3.867 4.170 0.000 0.000 0.248 388 I C 2.633 178.789 176.117 0.065 0.000 1.115 388 I CA 1.114 62.397 61.300 -0.028 0.000 1.392 388 I CB -0.851 37.198 38.000 0.082 0.000 1.065 388 I HN 0.252 nan 8.210 nan 0.000 0.418 389 A N 0.386 123.326 122.820 0.201 0.000 1.873 389 A HA -0.140 4.180 4.320 0.000 0.000 0.215 389 A C 2.428 180.059 177.584 0.079 0.000 1.186 389 A CA 1.505 53.640 52.037 0.162 0.000 0.616 389 A CB -0.951 18.157 19.000 0.182 0.000 0.823 389 A HN 0.206 nan 8.150 nan 0.000 0.442 390 V N 0.451 120.413 119.914 0.079 0.000 2.282 390 V HA -0.334 3.786 4.120 0.000 0.000 0.249 390 V C 2.446 178.539 176.094 -0.002 0.000 1.057 390 V CA 2.284 64.626 62.300 0.071 0.000 1.032 390 V CB -0.721 31.184 31.823 0.138 0.000 0.645 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.556 119.939 120.570 -0.124 0.000 2.208 391 I HA -0.292 3.879 4.170 0.000 0.000 0.245 391 I C 2.266 178.366 176.117 -0.030 0.000 1.097 391 I CA 1.892 63.109 61.300 -0.139 0.000 1.363 391 I CB -0.331 37.499 38.000 -0.283 0.000 1.051 391 I HN 0.270 nan 8.210 nan 0.000 0.413 392 I N 0.175 120.745 120.570 -0.001 0.000 2.179 392 I HA -0.240 3.931 4.170 0.000 0.000 0.242 392 I C 1.245 177.427 176.117 0.108 0.000 1.088 392 I CA 0.936 62.264 61.300 0.047 0.000 1.357 392 I CB -0.188 37.810 38.000 -0.002 0.000 1.051 392 I HN 0.153 nan 8.210 nan 0.000 0.409 393 L N 1.458 122.744 121.223 0.104 0.000 2.821 393 L HA 0.117 4.457 4.340 0.000 0.000 0.239 393 L C 1.541 178.462 176.870 0.084 0.000 1.391 393 L CA 0.488 55.404 54.840 0.126 0.000 1.231 393 L CB -0.935 41.200 42.059 0.126 0.000 1.598 393 L HN 0.170 nan 8.230 nan 0.000 0.428 394 S N 0.930 116.672 115.700 0.071 0.000 2.436 394 S HA 0.096 4.566 4.470 0.000 0.000 0.208 394 S C 1.640 176.261 174.600 0.035 0.000 1.063 394 S CA 1.548 59.775 58.200 0.044 0.000 1.120 394 S CB 0.147 63.366 63.200 0.031 0.000 1.053 394 S HN 0.729 nan 8.310 nan 0.000 0.407 395 G N 0.762 109.574 108.800 0.020 0.000 2.545 395 G HA2 -0.181 3.779 3.960 0.000 0.000 0.195 395 G HA3 -0.181 3.779 3.960 0.000 0.000 0.195 395 G C 0.321 175.211 174.900 -0.017 0.000 1.009 395 G CA 0.614 45.719 45.100 0.008 0.000 0.703 395 G HN 0.609 nan 8.290 nan 0.000 0.479 396 D N 0.792 121.175 120.400 -0.028 0.000 2.340 396 D HA 0.239 4.880 4.640 0.000 0.000 0.217 396 D C 0.991 177.228 176.300 -0.106 0.000 1.081 396 D CA -0.346 53.623 54.000 -0.052 0.000 0.842 396 D CB 0.064 40.841 40.800 -0.037 0.000 0.934 396 D HN 0.248 nan 8.370 nan 0.000 0.511 397 R N 2.066 122.487 120.500 -0.131 0.000 2.590 397 R HA 0.244 4.584 4.340 0.000 0.000 0.274 397 R C -2.106 174.011 176.300 -0.306 0.000 1.061 397 R CA -1.665 54.259 56.100 -0.293 0.000 1.081 397 R CB -0.639 29.512 30.300 -0.249 0.000 0.984 397 R HN 0.245 nan 8.270 nan 0.000 0.448 398 P HA 0.066 nan 4.420 nan 0.000 0.271 398 P C 0.501 177.706 177.300 -0.159 0.000 1.216 398 P CA 0.224 63.167 63.100 -0.263 0.000 0.776 398 P CB 0.793 32.344 31.700 -0.248 0.000 0.881 399 G N 1.780 110.541 108.800 -0.064 0.000 2.195 399 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 399 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 399 G C 0.146 175.044 174.900 -0.004 0.000 0.984 399 G CA -0.206 44.889 45.100 -0.009 0.000 0.633 399 G HN 0.473 nan 8.290 nan 0.000 0.525 400 L N 0.252 121.462 121.223 -0.023 0.000 2.483 400 L HA 0.301 4.641 4.340 0.000 0.000 0.276 400 L C 1.931 178.794 176.870 -0.012 0.000 1.213 400 L CA 0.037 54.869 54.840 -0.012 0.000 0.843 400 L CB 0.521 42.568 42.059 -0.020 0.000 1.107 400 L HN 0.127 nan 8.230 nan 0.000 0.487 401 L N 1.126 122.343 121.223 -0.011 0.000 2.575 401 L HA 0.200 4.540 4.340 0.000 0.000 0.228 401 L C 0.479 177.341 176.870 -0.014 0.000 1.075 401 L CA 0.262 55.095 54.840 -0.011 0.000 0.867 401 L CB 0.116 42.168 42.059 -0.011 0.000 1.097 401 L HN 0.594 nan 8.230 nan 0.000 0.485 402 N N -0.317 118.373 118.700 -0.017 0.000 2.707 402 N HA 0.158 4.898 4.740 0.000 0.000 0.249 402 N C 0.394 175.896 175.510 -0.014 0.000 1.299 402 N CA -0.029 53.011 53.050 -0.017 0.000 0.769 402 N CB 1.287 39.761 38.487 -0.022 0.000 1.236 402 N HN -0.234 nan 8.380 nan 0.000 0.524 403 V N 2.205 122.114 119.914 -0.010 0.000 2.515 403 V HA -0.170 3.950 4.120 0.000 0.000 0.250 403 V C 2.486 178.581 176.094 0.001 0.000 1.058 403 V CA 1.412 63.709 62.300 -0.005 0.000 1.064 403 V CB -0.353 31.467 31.823 -0.005 0.000 0.675 403 V HN 0.576 nan 8.190 nan 0.000 0.461 404 K N 0.810 121.209 120.400 -0.001 0.000 2.015 404 K HA -0.210 4.110 4.320 0.000 0.000 0.216 404 K C 0.040 176.644 176.600 0.006 0.000 1.052 404 K CA 2.363 58.652 56.287 0.003 0.000 0.937 404 K CB -1.263 31.238 32.500 0.000 0.000 0.719 404 K HN 0.437 nan 8.250 nan 0.000 0.446 405 P HA -0.157 nan 4.420 nan 0.000 0.218 405 P C 1.571 178.878 177.300 0.011 0.000 1.149 405 P CA 1.467 64.567 63.100 0.001 0.000 0.817 405 P CB -0.124 31.568 31.700 -0.013 0.000 0.785 406 I N 0.540 121.117 120.570 0.011 0.000 2.142 406 I HA -0.208 3.963 4.170 0.000 0.000 0.240 406 I C 2.564 178.706 176.117 0.042 0.000 1.078 406 I CA 1.595 62.914 61.300 0.031 0.000 1.343 406 I CB -0.856 37.160 38.000 0.028 0.000 1.046 406 I HN -0.050 nan 8.210 nan 0.000 0.405 407 E N 0.687 120.907 120.200 0.032 0.000 2.204 407 E HA -0.207 4.143 4.350 0.000 0.000 0.194 407 E C 1.598 178.222 176.600 0.040 0.000 0.989 407 E CA 0.987 57.409 56.400 0.037 0.000 0.824 407 E CB -0.129 29.587 29.700 0.028 0.000 0.756 407 E HN 0.496 nan 8.360 nan 0.000 0.477 408 D N 0.851 121.270 120.400 0.032 0.000 2.117 408 D HA -0.113 4.527 4.640 0.000 0.000 0.198 408 D C 2.033 178.357 176.300 0.040 0.000 0.982 408 D CA 0.850 54.869 54.000 0.031 0.000 0.828 408 D CB -0.071 40.741 40.800 0.021 0.000 0.967 408 D HN 0.214 nan 8.370 nan 0.000 0.464 409 I N 0.704 121.301 120.570 0.046 0.000 2.252 409 I HA -0.232 3.938 4.170 0.000 0.000 0.245 409 I C 2.623 178.782 176.117 0.071 0.000 1.102 409 I CA 0.798 62.133 61.300 0.058 0.000 1.385 409 I CB -0.234 37.809 38.000 0.072 0.000 1.064 409 I HN -0.029 nan 8.210 nan 0.000 0.414 410 Q N 0.801 120.646 119.800 0.075 0.000 2.170 410 Q HA -0.297 4.044 4.340 0.000 0.000 0.203 410 Q C 1.734 177.790 176.000 0.094 0.000 0.976 410 Q CA 2.161 58.017 55.803 0.088 0.000 0.858 410 Q CB -0.019 28.768 28.738 0.082 0.000 0.907 410 Q HN 0.467 nan 8.270 nan 0.000 0.433 411 D N -0.139 120.307 120.400 0.077 0.000 2.097 411 D HA -0.189 4.451 4.640 0.000 0.000 0.195 411 D C 1.588 177.931 176.300 0.071 0.000 0.989 411 D CA 1.668 55.715 54.000 0.077 0.000 0.827 411 D CB -0.268 40.566 40.800 0.058 0.000 0.966 411 D HN 0.353 nan 8.370 nan 0.000 0.456 412 N N -0.949 117.785 118.700 0.058 0.000 2.120 412 N HA -0.113 4.627 4.740 0.000 0.000 0.188 412 N C 2.021 177.566 175.510 0.059 0.000 1.024 412 N CA 0.584 53.662 53.050 0.046 0.000 0.852 412 N CB -0.037 38.471 38.487 0.036 0.000 1.003 412 N HN 0.185 nan 8.380 nan 0.000 0.424 413 L N 0.763 122.035 121.223 0.080 0.000 2.046 413 L HA -0.182 4.158 4.340 0.000 0.000 0.208 413 L C 2.298 179.243 176.870 0.125 0.000 1.077 413 L CA 0.847 55.749 54.840 0.104 0.000 0.747 413 L CB -0.439 41.692 42.059 0.120 0.000 0.896 413 L HN 0.287 nan 8.230 nan 0.000 0.432 414 L N -0.773 120.539 121.223 0.148 0.000 2.046 414 L HA -0.262 4.078 4.340 0.000 0.000 0.208 414 L C 2.737 179.643 176.870 0.061 0.000 1.077 414 L CA 1.390 56.361 54.840 0.220 0.000 0.747 414 L CB -0.451 41.773 42.059 0.275 0.000 0.896 414 L HN 0.328 nan 8.230 nan 0.000 0.432 415 Q N -0.536 119.277 119.800 0.021 0.000 2.050 415 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 415 Q C 2.439 178.386 176.000 -0.088 0.000 0.980 415 Q CA 1.681 57.449 55.803 -0.059 0.000 0.840 415 Q CB -0.308 28.420 28.738 -0.016 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.424 416 A N 0.847 123.654 122.820 -0.021 0.000 1.902 416 A HA -0.187 4.133 4.320 0.000 0.000 0.217 416 A C 2.053 179.620 177.584 -0.029 0.000 1.181 416 A CA 1.280 53.311 52.037 -0.011 0.000 0.623 416 A CB -0.666 18.357 19.000 0.038 0.000 0.818 416 A HN 0.366 nan 8.150 nan 0.000 0.443 417 L N 0.238 121.460 121.223 -0.002 0.000 2.046 417 L HA -0.168 4.172 4.340 0.000 0.000 0.208 417 L C 2.264 179.026 176.870 -0.180 0.000 1.077 417 L CA 2.799 57.653 54.840 0.023 0.000 0.747 417 L CB -0.723 41.468 42.059 0.220 0.000 0.896 417 L HN 0.622 nan 8.230 nan 0.000 0.432 418 E N -0.829 119.051 120.200 -0.533 0.000 2.077 418 E HA -0.277 4.073 4.350 0.000 0.000 0.193 418 E C 2.191 178.589 176.600 -0.338 0.000 0.989 418 E CA 1.616 57.522 56.400 -0.823 0.000 0.800 418 E CB -0.286 28.766 29.700 -1.080 0.000 0.746 418 E HN 0.459 nan 8.360 nan 0.000 0.452 419 L N 1.162 122.259 121.223 -0.210 0.000 2.056 419 L HA -0.173 4.167 4.340 0.000 0.000 0.207 419 L C 2.461 179.285 176.870 -0.078 0.000 1.078 419 L CA 1.966 56.737 54.840 -0.116 0.000 0.749 419 L CB -0.685 41.326 42.059 -0.080 0.000 0.901 419 L HN 0.184 nan 8.230 nan 0.000 0.433 420 Q N -0.168 119.593 119.800 -0.064 0.000 2.030 420 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 420 Q C 2.092 178.093 176.000 0.001 0.000 0.986 420 Q CA 2.376 58.162 55.803 -0.029 0.000 0.843 420 Q CB -0.640 28.097 28.738 -0.002 0.000 0.904 420 Q HN 0.607 nan 8.270 nan 0.000 0.420 421 L N -0.125 121.114 121.223 0.026 0.000 2.083 421 L HA -0.160 4.181 4.340 0.000 0.000 0.209 421 L C 2.464 179.386 176.870 0.086 0.000 1.083 421 L CA 1.481 56.394 54.840 0.121 0.000 0.752 421 L CB -0.413 41.699 42.059 0.088 0.000 0.899 421 L HN 0.223 nan 8.230 nan 0.000 0.433 422 K N 0.061 120.463 120.400 0.003 0.000 2.097 422 K HA -0.109 4.211 4.320 0.000 0.000 0.205 422 K C 2.059 178.652 176.600 -0.011 0.000 1.050 422 K CA 1.094 57.378 56.287 -0.003 0.000 0.938 422 K CB -0.016 32.463 32.500 -0.036 0.000 0.718 422 K HN 0.270 nan 8.250 nan 0.000 0.442 423 L N 0.176 121.380 121.223 -0.032 0.000 2.162 423 L HA -0.062 4.278 4.340 0.000 0.000 0.205 423 L C 2.092 178.909 176.870 -0.089 0.000 1.086 423 L CA 0.682 55.490 54.840 -0.052 0.000 0.778 423 L CB -0.306 41.719 42.059 -0.057 0.000 0.928 423 L HN 0.154 nan 8.230 nan 0.000 0.446 424 N N -0.747 117.878 118.700 -0.124 0.000 2.354 424 N HA -0.115 4.625 4.740 0.000 0.000 0.179 424 N C 0.518 175.727 175.510 -0.501 0.000 1.021 424 N CA 0.916 53.785 53.050 -0.303 0.000 0.887 424 N CB 0.267 38.556 38.487 -0.331 0.000 0.974 424 N HN 0.272 nan 8.380 nan 0.000 0.437 425 H N -0.756 118.286 119.070 -0.046 0.000 2.379 425 H HA 0.215 4.771 4.556 0.000 0.000 0.229 425 H C -1.794 173.514 175.328 -0.034 0.000 1.423 425 H CA -1.228 54.794 56.048 -0.042 0.000 1.375 425 H CB 1.336 31.069 29.762 -0.047 0.000 1.592 425 H HN 0.292 nan 8.280 nan 0.000 0.507 426 P HA -0.165 nan 4.420 nan 0.000 0.217 426 P C 0.951 178.266 177.300 0.024 0.000 1.148 426 P CA 1.237 64.348 63.100 0.018 0.000 0.828 426 P CB 0.664 32.359 31.700 -0.008 0.000 0.783 427 E N -0.527 119.691 120.200 0.030 0.000 2.463 427 E HA 0.093 4.443 4.350 0.000 0.000 0.193 427 E C 0.333 176.944 176.600 0.019 0.000 1.041 427 E CA 0.098 56.509 56.400 0.019 0.000 0.879 427 E CB 0.052 29.759 29.700 0.011 0.000 0.997 427 E HN 0.054 nan 8.360 nan 0.000 0.478 428 S N 1.032 116.753 115.700 0.035 0.000 2.592 428 S HA 0.159 4.630 4.470 0.000 0.000 0.305 428 S C -0.082 174.518 174.600 -0.001 0.000 1.118 428 S CA -0.222 57.979 58.200 0.002 0.000 1.075 428 S CB 0.188 63.374 63.200 -0.025 0.000 1.107 428 S HN 0.003 nan 8.310 nan 0.000 0.503 429 S N 3.150 118.847 115.700 -0.005 0.000 2.533 429 S HA 0.160 4.630 4.470 0.000 0.000 0.282 429 S C 0.692 175.293 174.600 0.001 0.000 1.304 429 S CA 0.265 58.467 58.200 0.003 0.000 1.063 429 S CB 0.222 63.422 63.200 0.001 0.000 0.881 429 S HN 0.864 nan 8.310 nan 0.000 0.493 430 Q N 2.216 122.031 119.800 0.024 0.000 2.468 430 Q HA -0.182 4.158 4.340 0.000 0.000 0.256 430 Q C 0.456 176.469 176.000 0.021 0.000 0.984 430 Q CA 0.930 56.754 55.803 0.035 0.000 1.110 430 Q CB -1.954 26.791 28.738 0.012 0.000 1.527 430 Q HN 0.775 nan 8.270 nan 0.000 0.535 431 L N -0.632 120.598 121.223 0.011 0.000 2.079 431 L HA -0.079 4.262 4.340 0.000 0.000 0.210 431 L C 1.624 178.507 176.870 0.021 0.000 1.081 431 L CA 2.460 57.275 54.840 -0.041 0.000 0.752 431 L CB -0.592 41.406 42.059 -0.102 0.000 0.896 431 L HN 0.506 nan 8.230 nan 0.000 0.433 432 F N 0.560 120.471 119.950 -0.064 0.000 2.069 432 F HA -0.243 4.284 4.527 0.001 0.000 0.298 432 F C 2.366 178.152 175.800 -0.023 0.000 1.113 432 F CA 1.609 59.587 58.000 -0.036 0.000 1.214 432 F CB -1.097 37.901 39.000 -0.003 0.000 0.978 432 F HN 0.170 nan 8.300 nan 0.000 0.474 433 A N 0.332 123.068 122.820 -0.140 0.000 1.883 433 A HA -0.244 4.076 4.320 0.000 0.000 0.217 433 A C 2.307 179.794 177.584 -0.162 0.000 1.186 433 A CA 2.073 53.983 52.037 -0.212 0.000 0.624 433 A CB -0.784 18.168 19.000 -0.080 0.000 0.822 433 A HN 0.491 nan 8.150 nan 0.000 0.444 434 K N -1.002 119.333 120.400 -0.109 0.000 2.097 434 K HA -0.122 4.198 4.320 0.000 0.000 0.206 434 K C 1.912 178.447 176.600 -0.108 0.000 1.049 434 K CA 1.370 57.599 56.287 -0.097 0.000 0.933 434 K CB -0.370 32.068 32.500 -0.103 0.000 0.717 434 K HN 0.416 nan 8.250 nan 0.000 0.442 435 L N 1.437 122.567 121.223 -0.155 0.000 2.056 435 L HA -0.112 4.229 4.340 0.000 0.000 0.207 435 L C 1.850 178.680 176.870 -0.066 0.000 1.078 435 L CA 1.450 56.178 54.840 -0.188 0.000 0.749 435 L CB -0.281 41.605 42.059 -0.287 0.000 0.901 435 L HN 0.109 nan 8.230 nan 0.000 0.433 436 L N -1.056 120.101 121.223 -0.110 0.000 2.131 436 L HA -0.217 4.123 4.340 0.000 0.000 0.210 436 L C 2.596 179.483 176.870 0.029 0.000 1.092 436 L CA 1.193 56.012 54.840 -0.036 0.000 0.759 436 L CB -0.586 41.338 42.059 -0.225 0.000 0.903 436 L HN 0.400 nan 8.230 nan 0.000 0.435 437 Q N -0.022 119.775 119.800 -0.005 0.000 2.170 437 Q HA -0.225 4.116 4.340 0.000 0.000 0.203 437 Q C 2.038 178.097 176.000 0.099 0.000 0.976 437 Q CA 1.275 57.095 55.803 0.029 0.000 0.858 437 Q CB 0.020 28.760 28.738 0.003 0.000 0.907 437 Q HN 0.207 nan 8.270 nan 0.000 0.433 438 K N 0.276 120.766 120.400 0.151 0.000 2.360 438 K HA -0.069 4.251 4.320 0.000 0.000 0.201 438 K C 1.535 178.330 176.600 0.325 0.000 1.046 438 K CA 0.961 57.423 56.287 0.291 0.000 0.945 438 K CB 0.004 32.746 32.500 0.403 0.000 0.750 438 K HN 0.196 nan 8.250 nan 0.000 0.464 439 M N -0.040 119.715 119.600 0.259 0.000 2.460 439 M HA -0.127 4.353 4.480 0.000 0.000 0.263 439 M C 1.644 178.005 176.300 0.102 0.000 1.071 439 M CA 1.450 56.866 55.300 0.193 0.000 1.096 439 M CB -0.255 32.444 32.600 0.165 0.000 1.408 439 M HN 0.289 nan 8.290 nan 0.000 0.463 440 T N -2.885 111.728 114.554 0.099 0.000 2.852 440 T HA -0.065 4.285 4.350 0.000 0.000 0.256 440 T C 1.178 175.906 174.700 0.048 0.000 1.038 440 T CA 1.412 63.547 62.100 0.057 0.000 1.141 440 T CB -0.522 68.377 68.868 0.051 0.000 0.869 440 T HN 0.252 nan 8.240 nan 0.000 0.439 441 D N 1.721 122.185 120.400 0.107 0.000 2.123 441 D HA -0.028 4.612 4.640 0.000 0.000 0.196 441 D C 2.066 178.306 176.300 -0.099 0.000 0.992 441 D CA 0.921 54.987 54.000 0.109 0.000 0.833 441 D CB -0.473 40.553 40.800 0.376 0.000 0.954 441 D HN 0.297 nan 8.370 nan 0.000 0.455 442 L N -0.085 121.037 121.223 -0.169 0.000 2.017 442 L HA -0.175 4.165 4.340 0.000 0.000 0.208 442 L C 2.516 179.265 176.870 -0.202 0.000 1.073 442 L CA 1.045 55.664 54.840 -0.368 0.000 0.745 442 L CB -0.207 41.712 42.059 -0.234 0.000 0.894 442 L HN -0.061 nan 8.230 nan 0.000 0.432 443 R N -0.443 120.003 120.500 -0.090 0.000 2.094 443 R HA -0.192 4.148 4.340 0.000 0.000 0.239 443 R C 2.415 178.675 176.300 -0.067 0.000 1.137 443 R CA 1.390 57.459 56.100 -0.051 0.000 0.943 443 R CB -0.406 29.883 30.300 -0.017 0.000 0.850 443 R HN 0.240 nan 8.270 nan 0.000 0.433 444 Q N -0.092 119.666 119.800 -0.069 0.000 2.124 444 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 444 Q C 1.986 177.918 176.000 -0.114 0.000 0.977 444 Q CA 1.134 56.896 55.803 -0.067 0.000 0.850 444 Q CB -0.099 28.612 28.738 -0.044 0.000 0.901 444 Q HN 0.331 nan 8.270 nan 0.000 0.429 445 I N -0.091 120.361 120.570 -0.197 0.000 2.226 445 I HA -0.211 3.959 4.170 0.000 0.000 0.245 445 I C 2.345 178.298 176.117 -0.273 0.000 1.100 445 I CA 0.826 61.935 61.300 -0.319 0.000 1.374 445 I CB -1.094 36.568 38.000 -0.563 0.000 1.057 445 I HN -0.013 nan 8.210 nan 0.000 0.413 446 V N 0.492 120.304 119.914 -0.169 0.000 2.358 446 V HA -0.242 3.878 4.120 0.000 0.000 0.246 446 V C 2.524 178.602 176.094 -0.027 0.000 1.047 446 V CA 2.059 64.326 62.300 -0.054 0.000 1.035 446 V CB -0.991 30.826 31.823 -0.010 0.000 0.658 446 V HN 0.412 nan 8.190 nan 0.000 0.452 447 T N -0.263 114.267 114.554 -0.040 0.000 2.595 447 T HA -0.276 4.074 4.350 0.000 0.000 0.264 447 T C 1.898 176.586 174.700 -0.021 0.000 1.058 447 T CA 1.974 64.059 62.100 -0.025 0.000 1.166 447 T CB -0.342 68.510 68.868 -0.026 0.000 0.863 447 T HN 0.660 nan 8.240 nan 0.000 0.415 448 E N 0.019 120.197 120.200 -0.038 0.000 2.169 448 E HA -0.322 4.029 4.350 0.000 0.000 0.202 448 E C 2.079 178.664 176.600 -0.024 0.000 1.016 448 E CA 1.472 57.847 56.400 -0.041 0.000 0.817 448 E CB -0.190 29.471 29.700 -0.066 0.000 0.736 448 E HN 0.640 nan 8.360 nan 0.000 0.462 449 H N 0.379 119.382 119.070 -0.112 0.000 2.307 449 H HA -0.105 4.451 4.556 0.000 0.000 0.303 449 H C 2.296 177.645 175.328 0.035 0.000 1.073 449 H CA 2.150 58.160 56.048 -0.065 0.000 1.338 449 H CB -0.113 29.587 29.762 -0.103 0.000 1.389 449 H HN 0.248 nan 8.280 nan 0.000 0.503 450 V N 0.425 120.360 119.914 0.036 0.000 2.568 450 V HA -0.230 3.890 4.120 0.000 0.000 0.253 450 V C 2.457 178.520 176.094 -0.052 0.000 1.072 450 V CA 2.170 64.462 62.300 -0.013 0.000 1.084 450 V CB -0.877 30.938 31.823 -0.014 0.000 0.676 450 V HN 0.455 nan 8.190 nan 0.000 0.469 451 Q N 0.602 120.371 119.800 -0.052 0.000 1.942 451 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 451 Q C 2.305 178.259 176.000 -0.077 0.000 0.987 451 Q CA 2.490 58.261 55.803 -0.053 0.000 0.844 451 Q CB -0.347 28.365 28.738 -0.043 0.000 0.911 451 Q HN 0.669 nan 8.270 nan 0.000 0.423 452 L N 0.789 121.961 121.223 -0.084 0.000 2.189 452 L HA -0.217 4.124 4.340 0.000 0.000 0.214 452 L C 2.655 179.430 176.870 -0.158 0.000 1.097 452 L CA 0.459 55.237 54.840 -0.103 0.000 0.764 452 L CB -0.472 41.574 42.059 -0.023 0.000 0.900 452 L HN 0.337 nan 8.230 nan 0.000 0.436 453 L N 0.283 121.421 121.223 -0.140 0.000 2.046 453 L HA -0.256 4.085 4.340 0.000 0.000 0.208 453 L C 2.795 179.610 176.870 -0.092 0.000 1.077 453 L CA 1.979 56.752 54.840 -0.113 0.000 0.747 453 L CB -0.621 41.405 42.059 -0.055 0.000 0.896 453 L HN 0.438 nan 8.230 nan 0.000 0.432 454 Q N -1.701 118.056 119.800 -0.072 0.000 2.119 454 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 454 Q C 1.864 177.814 176.000 -0.084 0.000 0.972 454 Q CA 2.060 57.830 55.803 -0.054 0.000 0.847 454 Q CB -0.801 27.913 28.738 -0.039 0.000 0.903 454 Q HN 0.364 nan 8.270 nan 0.000 0.433 455 V N 1.426 121.270 119.914 -0.116 0.000 2.490 455 V HA -0.221 3.899 4.120 0.000 0.000 0.250 455 V C 2.366 178.343 176.094 -0.195 0.000 1.061 455 V CA 1.100 63.316 62.300 -0.141 0.000 1.064 455 V CB -0.500 31.229 31.823 -0.156 0.000 0.670 455 V HN 0.416 nan 8.190 nan 0.000 0.461 456 I N 0.344 120.758 120.570 -0.260 0.000 2.315 456 I HA -0.158 4.013 4.170 0.000 0.000 0.248 456 I C 2.422 178.438 176.117 -0.169 0.000 1.117 456 I CA 1.441 62.538 61.300 -0.338 0.000 1.404 456 I CB -1.074 36.626 38.000 -0.500 0.000 1.071 456 I HN 0.320 nan 8.210 nan 0.000 0.419 457 K N 2.066 122.405 120.400 -0.101 0.000 2.209 457 K HA -0.140 4.180 4.320 0.000 0.000 0.204 457 K C 1.233 177.811 176.600 -0.037 0.000 1.048 457 K CA 1.344 57.608 56.287 -0.039 0.000 0.940 457 K CB -0.173 32.318 32.500 -0.016 0.000 0.729 457 K HN 0.195 nan 8.250 nan 0.000 0.451 458 K N -0.035 120.328 120.400 -0.061 0.000 2.862 458 K HA 0.092 4.413 4.320 0.000 0.000 0.229 458 K C 0.094 176.663 176.600 -0.051 0.000 1.107 458 K CA 0.140 56.398 56.287 -0.048 0.000 1.222 458 K CB 0.564 33.032 32.500 -0.054 0.000 1.067 458 K HN 0.099 nan 8.250 nan 0.000 0.464 459 T N -0.746 113.782 114.554 -0.044 0.000 3.469 459 T HA 0.009 4.359 4.350 0.000 0.000 0.242 459 T C -0.354 174.353 174.700 0.010 0.000 0.994 459 T CA -0.210 61.875 62.100 -0.026 0.000 1.152 459 T CB 0.588 69.426 68.868 -0.049 0.000 1.205 459 T HN 0.171 nan 8.240 nan 0.000 0.372 460 E N 1.749 121.962 120.200 0.022 0.000 2.191 460 E HA 0.495 4.846 4.350 0.000 0.000 0.274 460 E C -0.352 176.276 176.600 0.046 0.000 0.948 460 E CA -0.096 56.334 56.400 0.049 0.000 0.802 460 E CB 1.563 31.307 29.700 0.073 0.000 1.137 460 E HN 0.556 nan 8.360 nan 0.000 0.397 461 T N 0.108 114.697 114.554 0.058 0.000 3.050 461 T HA 0.019 4.369 4.350 0.000 0.000 0.113 461 T C -0.306 174.440 174.700 0.077 0.000 0.760 461 T CA -0.359 61.776 62.100 0.057 0.000 0.663 461 T CB -0.716 68.175 68.868 0.038 0.000 1.815 461 T HN 0.563 nan 8.240 nan 0.000 0.289 462 D N 2.989 123.427 120.400 0.062 0.000 2.479 462 D HA 0.191 4.831 4.640 0.000 0.000 0.257 462 D C -0.593 175.756 176.300 0.082 0.000 1.230 462 D CA 0.462 54.501 54.000 0.064 0.000 0.912 462 D CB -0.044 40.782 40.800 0.043 0.000 1.130 462 D HN 0.562 nan 8.370 nan 0.000 0.515 463 M N 2.129 121.791 119.600 0.104 0.000 2.213 463 M HA 0.050 4.531 4.480 0.000 0.000 0.243 463 M C 0.095 176.439 176.300 0.073 0.000 0.979 463 M CA -0.586 54.780 55.300 0.110 0.000 1.037 463 M CB 2.145 34.892 32.600 0.246 0.000 2.200 463 M HN 0.061 nan 8.290 nan 0.000 0.465 464 S N 1.391 117.106 115.700 0.026 0.000 2.653 464 S HA -0.009 4.461 4.470 0.000 0.000 0.233 464 S C 1.200 175.784 174.600 -0.027 0.000 0.970 464 S CA 0.536 58.741 58.200 0.008 0.000 0.947 464 S CB -0.147 63.054 63.200 0.002 0.000 0.771 464 S HN 0.619 nan 8.310 nan 0.000 0.538 465 L N 0.401 121.572 121.223 -0.087 0.000 2.556 465 L HA 0.275 4.616 4.340 0.000 0.000 0.226 465 L C 1.164 177.905 176.870 -0.215 0.000 1.089 465 L CA 1.131 55.863 54.840 -0.179 0.000 0.864 465 L CB -0.036 41.858 42.059 -0.275 0.000 1.067 465 L HN 0.238 nan 8.230 nan 0.000 0.477 466 H N -0.384 118.708 119.070 0.036 0.000 2.549 466 H HA 0.259 4.815 4.556 0.000 0.000 0.279 466 H C -1.212 174.130 175.328 0.022 0.000 1.018 466 H CA -0.512 55.562 56.048 0.044 0.000 1.175 466 H CB -0.491 29.315 29.762 0.074 0.000 1.485 466 H HN 0.323 nan 8.280 nan 0.000 0.543 467 P HA -0.190 nan 4.420 nan 0.000 0.218 467 P C 1.558 178.877 177.300 0.031 0.000 1.152 467 P CA 1.063 64.198 63.100 0.057 0.000 0.857 467 P CB 0.377 32.095 31.700 0.029 0.000 0.787 468 L N -1.903 119.333 121.223 0.021 0.000 2.515 468 L HA 0.155 4.496 4.340 0.000 0.000 0.223 468 L C 2.293 179.137 176.870 -0.043 0.000 1.079 468 L CA 0.735 55.567 54.840 -0.013 0.000 0.857 468 L CB -0.892 41.159 42.059 -0.014 0.000 1.050 468 L HN -0.137 nan 8.230 nan 0.000 0.476 469 L N -0.369 120.857 121.223 0.005 0.000 2.127 469 L HA -0.115 4.226 4.340 0.000 0.000 0.203 469 L C 2.260 179.028 176.870 -0.171 0.000 1.080 469 L CA 1.660 56.480 54.840 -0.034 0.000 0.768 469 L CB -0.705 41.455 42.059 0.169 0.000 0.924 469 L HN 0.499 nan 8.230 nan 0.000 0.444 470 Q N -0.142 119.658 119.800 0.000 0.000 2.170 470 Q HA -0.286 4.055 4.340 0.000 0.000 0.203 470 Q C 1.795 177.749 176.000 -0.076 0.000 0.976 470 Q CA 1.843 57.648 55.803 0.003 0.000 0.858 470 Q CB 0.093 28.878 28.738 0.079 0.000 0.907 470 Q HN 0.443 nan 8.270 nan 0.000 0.433 471 E N 0.808 120.955 120.200 -0.088 0.000 2.085 471 E HA -0.164 4.186 4.350 0.000 0.000 0.194 471 E C 1.849 178.354 176.600 -0.157 0.000 0.994 471 E CA 1.549 57.898 56.400 -0.085 0.000 0.801 471 E CB -0.291 29.369 29.700 -0.067 0.000 0.743 471 E HN 0.538 nan 8.360 nan 0.000 0.453 472 I N -0.243 120.130 120.570 -0.328 0.000 2.423 472 I HA -0.226 3.945 4.170 0.000 0.000 0.254 472 I C 0.224 176.135 176.117 -0.344 0.000 1.151 472 I CA 0.728 61.769 61.300 -0.431 0.000 1.421 472 I CB -0.169 37.416 38.000 -0.691 0.000 1.079 472 I HN 0.086 nan 8.210 nan 0.000 0.431 473 Y N 1.645 121.933 120.300 -0.019 0.000 2.960 473 Y HA 0.312 4.862 4.550 0.000 0.000 0.343 473 Y C 1.112 177.015 175.900 0.005 0.000 1.106 473 Y CA -1.395 56.693 58.100 -0.020 0.000 1.221 473 Y CB -0.530 37.917 38.460 -0.023 0.000 1.232 473 Y HN -0.067 nan 8.280 nan 0.000 0.577 474 K N 0.713 121.177 120.400 0.107 0.000 1.974 474 K HA -0.135 4.185 4.320 0.000 0.000 0.226 474 K C 0.221 176.882 176.600 0.100 0.000 1.039 474 K CA 1.926 58.258 56.287 0.075 0.000 1.022 474 K CB 0.097 32.621 32.500 0.040 0.000 0.746 474 K HN 0.427 nan 8.250 nan 0.000 0.445 475 D N -0.991 119.467 120.400 0.096 0.000 2.480 475 D HA 0.154 4.795 4.640 0.000 0.000 0.276 475 D C 0.018 176.420 176.300 0.170 0.000 1.294 475 D CA 0.103 54.172 54.000 0.115 0.000 0.829 475 D CB 0.738 41.581 40.800 0.071 0.000 1.242 475 D HN 0.179 nan 8.370 nan 0.000 0.513 476 L N 0.000 121.314 121.223 0.152 0.000 2.949 476 L HA 0.000 4.340 4.340 0.000 0.000 0.249 476 L CA 0.000 54.961 54.840 0.201 0.000 0.813 476 L CB 0.000 42.142 42.059 0.138 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502