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_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKXXX XXXXXXXXKE 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 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 0.000 176.600 176.600 0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 1.903 117.602 115.700 -0.002 0.000 2.527 208 S HA 0.087 4.558 4.470 0.002 0.000 0.222 208 S C 1.645 176.247 174.600 0.004 0.000 0.985 208 S CA 0.531 58.729 58.200 -0.002 0.000 0.921 208 S CB 0.247 63.442 63.200 -0.008 0.000 0.772 208 S HN 0.531 nan 8.310 nan 0.000 0.529 209 A N 1.979 124.802 122.820 0.006 0.000 2.066 209 A HA -0.009 4.312 4.320 0.002 0.000 0.218 209 A C 1.886 179.480 177.584 0.016 0.000 1.157 209 A CA 1.146 53.189 52.037 0.011 0.000 0.670 209 A CB -0.377 18.628 19.000 0.009 0.000 0.804 209 A HN 0.453 nan 8.150 nan 0.000 0.453 210 D N -0.243 120.165 120.400 0.014 0.000 2.249 210 D HA 0.015 4.657 4.640 0.002 0.000 0.205 210 D C 1.828 178.143 176.300 0.025 0.000 0.962 210 D CA 0.663 54.673 54.000 0.017 0.000 0.860 210 D CB 0.081 40.888 40.800 0.012 0.000 0.955 210 D HN 0.451 nan 8.370 nan 0.000 0.505 211 L N 0.465 121.702 121.223 0.023 0.000 2.131 211 L HA -0.016 4.326 4.340 0.002 0.000 0.206 211 L C 2.452 179.346 176.870 0.040 0.000 1.087 211 L CA 0.498 55.356 54.840 0.030 0.000 0.767 211 L CB -0.091 41.978 42.059 0.017 0.000 0.917 211 L HN -0.173 nan 8.230 nan 0.000 0.441 212 R N 0.493 121.012 120.500 0.033 0.000 2.115 212 R HA -0.028 4.314 4.340 0.002 0.000 0.230 212 R C 2.264 178.600 176.300 0.059 0.000 1.111 212 R CA 1.334 57.457 56.100 0.039 0.000 0.976 212 R CB -0.845 29.471 30.300 0.027 0.000 0.870 212 R HN 0.318 nan 8.270 nan 0.000 0.445 213 A N 1.131 123.985 122.820 0.056 0.000 1.930 213 A HA -0.111 4.210 4.320 0.002 0.000 0.217 213 A C 2.159 179.804 177.584 0.102 0.000 1.175 213 A CA 0.919 52.997 52.037 0.069 0.000 0.627 213 A CB -0.390 18.637 19.000 0.046 0.000 0.815 213 A HN 0.206 nan 8.150 nan 0.000 0.443 214 L N -0.252 121.027 121.223 0.094 0.000 2.056 214 L HA 0.027 4.368 4.340 0.002 0.000 0.207 214 L C 2.613 179.583 176.870 0.167 0.000 1.078 214 L CA 2.083 56.999 54.840 0.128 0.000 0.749 214 L CB -0.840 41.275 42.059 0.093 0.000 0.901 214 L HN 0.314 nan 8.230 nan 0.000 0.433 215 A N -0.441 122.455 122.820 0.127 0.000 1.933 215 A HA -0.221 4.100 4.320 0.002 0.000 0.218 215 A C 2.290 179.974 177.584 0.167 0.000 1.175 215 A CA 1.947 54.060 52.037 0.127 0.000 0.628 215 A CB -0.498 18.549 19.000 0.079 0.000 0.814 215 A HN 0.533 nan 8.150 nan 0.000 0.444 216 K N -1.444 119.056 120.400 0.167 0.000 2.103 216 K HA -0.138 4.183 4.320 0.002 0.000 0.204 216 K C 2.037 178.755 176.600 0.195 0.000 1.052 216 K CA 1.414 57.818 56.287 0.195 0.000 0.945 216 K CB -0.325 32.265 32.500 0.151 0.000 0.722 216 K HN 0.764 nan 8.250 nan 0.000 0.443 217 H N 1.604 120.743 119.070 0.115 0.000 2.321 217 H HA -0.046 4.512 4.556 0.003 0.000 0.300 217 H C 1.880 177.290 175.328 0.136 0.000 1.087 217 H CA 1.545 57.650 56.048 0.095 0.000 1.319 217 H CB -0.265 29.534 29.762 0.061 0.000 1.379 217 H HN 0.006 nan 8.280 nan 0.000 0.501 218 L N -0.846 120.380 121.223 0.004 0.000 2.046 218 L HA -0.191 4.150 4.340 0.002 0.000 0.208 218 L C 2.325 179.362 176.870 0.278 0.000 1.077 218 L CA 1.502 56.385 54.840 0.072 0.000 0.747 218 L CB -0.676 41.505 42.059 0.203 0.000 0.896 218 L HN 0.330 nan 8.230 nan 0.000 0.432 219 Y N 1.033 121.398 120.300 0.109 0.000 2.242 219 Y HA -0.281 4.265 4.550 -0.007 0.000 0.291 219 Y C 2.205 178.205 175.900 0.166 0.000 1.137 219 Y CA 1.612 59.783 58.100 0.118 0.000 1.181 219 Y CB -0.445 38.045 38.460 0.050 0.000 0.989 219 Y HN 0.310 nan 8.280 nan 0.000 0.527 220 D N -1.046 119.368 120.400 0.022 0.000 2.144 220 D HA -0.146 4.495 4.640 0.002 0.000 0.200 220 D C 1.979 178.257 176.300 -0.036 0.000 0.978 220 D CA 1.734 55.679 54.000 -0.092 0.000 0.833 220 D CB 0.007 40.783 40.800 -0.040 0.000 0.961 220 D HN 0.301 nan 8.370 nan 0.000 0.470 221 S N -1.100 114.603 115.700 0.006 0.000 2.406 221 S HA -0.113 4.358 4.470 0.002 0.000 0.228 221 S C 1.621 176.365 174.600 0.239 0.000 1.020 221 S CA 0.449 58.688 58.200 0.065 0.000 0.965 221 S CB -0.562 62.626 63.200 -0.020 0.000 0.798 221 S HN 0.444 nan 8.310 nan 0.000 0.488 222 Y N 2.344 122.790 120.300 0.244 0.000 2.181 222 Y HA -0.098 4.451 4.550 -0.002 0.000 0.288 222 Y C 1.841 177.819 175.900 0.130 0.000 1.146 222 Y CA 1.293 59.502 58.100 0.181 0.000 1.164 222 Y CB -0.365 38.233 38.460 0.230 0.000 0.982 222 Y HN 0.157 nan 8.280 nan 0.000 0.515 223 I N 0.158 120.804 120.570 0.126 0.000 2.315 223 I HA -0.272 3.899 4.170 0.002 0.000 0.248 223 I C 2.017 178.081 176.117 -0.088 0.000 1.117 223 I CA 1.487 62.775 61.300 -0.019 0.000 1.404 223 I CB -0.330 37.601 38.000 -0.115 0.000 1.071 223 I HN 0.144 nan 8.210 nan 0.000 0.419 224 K N 0.028 120.375 120.400 -0.089 0.000 2.432 224 K HA 0.040 4.362 4.320 0.002 0.000 0.196 224 K C 1.820 178.303 176.600 -0.194 0.000 1.038 224 K CA 0.731 56.951 56.287 -0.111 0.000 0.986 224 K CB 0.125 32.580 32.500 -0.075 0.000 0.782 224 K HN 0.146 nan 8.250 nan 0.000 0.485 225 S N -0.094 115.398 115.700 -0.347 0.000 2.502 225 S HA 0.189 4.660 4.470 0.002 0.000 0.215 225 S C -0.319 173.711 174.600 -0.950 0.000 1.009 225 S CA -0.063 57.748 58.200 -0.649 0.000 0.908 225 S CB 0.318 63.020 63.200 -0.829 0.000 0.801 225 S HN 0.052 nan 8.310 nan 0.000 0.505 226 F N 2.273 122.055 119.950 -0.280 0.000 2.496 226 F HA 0.407 4.934 4.527 0.001 0.000 0.341 226 F C -1.713 173.959 175.800 -0.212 0.000 1.134 226 F CA -2.454 55.365 58.000 -0.302 0.000 0.968 226 F CB 1.270 39.964 39.000 -0.510 0.000 1.205 226 F HN -0.121 nan 8.300 nan 0.000 0.436 227 P HA -0.129 nan 4.420 nan 0.000 0.217 227 P C 0.282 177.589 177.300 0.012 0.000 1.150 227 P CA 0.999 64.094 63.100 -0.009 0.000 0.832 227 P CB 0.821 32.513 31.700 -0.012 0.000 0.787 228 L N 1.731 122.966 121.223 0.020 0.000 2.297 228 L HA 0.312 4.653 4.340 0.002 0.000 0.277 228 L C 0.330 177.207 176.870 0.011 0.000 1.040 228 L CA -0.678 54.173 54.840 0.019 0.000 0.867 228 L CB 0.303 42.373 42.059 0.018 0.000 1.244 228 L HN -0.055 nan 8.230 nan 0.000 0.433 229 T N 0.192 114.769 114.554 0.038 0.000 2.788 229 T HA 0.205 4.556 4.350 0.002 0.000 0.280 229 T C 1.082 175.837 174.700 0.092 0.000 0.984 229 T CA -0.152 61.997 62.100 0.082 0.000 0.972 229 T CB 0.908 69.871 68.868 0.159 0.000 1.039 229 T HN 0.621 nan 8.240 nan 0.000 0.530 230 K N 0.136 120.616 120.400 0.134 0.000 2.097 230 K HA -0.003 4.319 4.320 0.002 0.000 0.205 230 K C 2.439 179.089 176.600 0.084 0.000 1.050 230 K CA 1.044 57.391 56.287 0.099 0.000 0.938 230 K CB -0.850 31.710 32.500 0.101 0.000 0.718 230 K HN 0.693 nan 8.250 nan 0.000 0.442 231 A N 1.813 124.693 122.820 0.100 0.000 1.865 231 A HA -0.248 4.073 4.320 0.002 0.000 0.217 231 A C 2.090 179.712 177.584 0.063 0.000 1.191 231 A CA 2.049 54.134 52.037 0.080 0.000 0.623 231 A CB -0.615 18.446 19.000 0.102 0.000 0.826 231 A HN 0.421 nan 8.150 nan 0.000 0.444 232 K N -0.513 119.927 120.400 0.067 0.000 2.002 232 K HA -0.099 4.222 4.320 0.002 0.000 0.209 232 K C 2.222 178.852 176.600 0.049 0.000 1.048 232 K CA 1.369 57.687 56.287 0.052 0.000 0.930 232 K CB -0.412 32.118 32.500 0.051 0.000 0.714 232 K HN 0.359 nan 8.250 nan 0.000 0.438 233 A N 1.819 124.673 122.820 0.056 0.000 1.873 233 A HA -0.223 4.098 4.320 0.002 0.000 0.218 233 A C 2.111 179.726 177.584 0.052 0.000 1.193 233 A CA 1.762 53.835 52.037 0.060 0.000 0.629 233 A CB -0.634 18.406 19.000 0.066 0.000 0.826 233 A HN 0.285 nan 8.150 nan 0.000 0.447 234 R N -0.492 120.036 120.500 0.046 0.000 2.096 234 R HA -0.094 4.247 4.340 0.002 0.000 0.235 234 R C 2.429 178.740 176.300 0.018 0.000 1.127 234 R CA 1.412 57.531 56.100 0.032 0.000 0.968 234 R CB -1.303 29.015 30.300 0.029 0.000 0.861 234 R HN 0.569 nan 8.270 nan 0.000 0.440 235 A N 1.320 124.154 122.820 0.022 0.000 1.883 235 A HA -0.143 4.179 4.320 0.002 0.000 0.217 235 A C 2.337 179.923 177.584 0.003 0.000 1.186 235 A CA 1.339 53.383 52.037 0.013 0.000 0.624 235 A CB -0.521 18.491 19.000 0.020 0.000 0.822 235 A HN 0.200 nan 8.150 nan 0.000 0.444 236 I N -0.584 119.993 120.570 0.011 0.000 2.202 236 I HA -0.242 3.929 4.170 0.002 0.000 0.242 236 I C 2.418 178.515 176.117 -0.034 0.000 1.091 236 I CA 1.111 62.412 61.300 0.001 0.000 1.368 236 I CB -0.337 37.678 38.000 0.025 0.000 1.058 236 I HN 0.286 nan 8.210 nan 0.000 0.410 237 L N 0.363 121.570 121.223 -0.027 0.000 2.083 237 L HA -0.188 4.153 4.340 0.002 0.000 0.209 237 L C 2.503 179.319 176.870 -0.089 0.000 1.083 237 L CA 1.925 56.722 54.840 -0.072 0.000 0.752 237 L CB -0.747 41.309 42.059 -0.004 0.000 0.899 237 L HN 0.441 nan 8.230 nan 0.000 0.433 238 T N -2.991 111.532 114.554 -0.050 0.000 3.129 238 T HA 0.316 4.667 4.350 0.002 0.000 0.251 238 T C 1.072 175.740 174.700 -0.052 0.000 1.117 238 T CA 0.196 62.267 62.100 -0.048 0.000 1.034 238 T CB -0.301 68.551 68.868 -0.027 0.000 0.968 238 T HN 0.466 nan 8.240 nan 0.000 0.526 242 T N -0.104 114.449 114.554 -0.002 0.000 3.115 242 T HA 0.185 4.536 4.350 0.002 0.000 0.256 242 T C 1.418 176.123 174.700 0.008 0.000 0.970 242 T CA 0.668 62.769 62.100 0.002 0.000 1.010 242 T CB -0.143 68.727 68.868 0.002 0.000 1.151 242 T HN 0.865 nan 8.240 nan 0.000 0.479 243 D N 2.649 123.055 120.400 0.010 0.000 2.269 243 D HA -0.100 4.541 4.640 0.002 0.000 0.208 243 D C 1.212 177.524 176.300 0.020 0.000 0.963 243 D CA 0.749 54.758 54.000 0.014 0.000 0.864 243 D CB -0.038 40.770 40.800 0.013 0.000 0.936 243 D HN 0.436 nan 8.370 nan 0.000 0.505 244 K N 0.856 121.266 120.400 0.017 0.000 2.455 244 K HA 0.173 4.495 4.320 0.002 0.000 0.206 244 K C 0.376 176.989 176.600 0.022 0.000 1.027 244 K CA -0.412 55.888 56.287 0.023 0.000 1.113 244 K CB 0.700 33.212 32.500 0.020 0.000 0.850 244 K HN -0.147 nan 8.250 nan 0.000 0.503 245 S N 4.098 119.809 115.700 0.018 0.000 2.498 245 S HA 0.138 4.609 4.470 0.002 0.000 0.281 245 S C -1.738 172.889 174.600 0.045 0.000 1.265 245 S CA -1.080 57.127 58.200 0.012 0.000 1.071 245 S CB 0.177 63.383 63.200 0.010 0.000 0.894 245 S HN 0.265 nan 8.310 nan 0.000 0.491 246 P HA 0.297 nan 4.420 nan 0.000 0.279 246 P C -0.888 176.500 177.300 0.146 0.000 1.252 246 P CA -0.671 62.493 63.100 0.106 0.000 0.811 246 P CB 0.512 32.270 31.700 0.098 0.000 1.035 247 F N 1.630 121.623 119.950 0.070 0.000 2.404 247 F HA 0.338 4.866 4.527 0.001 0.000 0.345 247 F C -0.562 175.311 175.800 0.121 0.000 1.110 247 F CA -0.556 57.487 58.000 0.071 0.000 1.130 247 F CB 0.950 39.987 39.000 0.062 0.000 1.129 247 F HN -0.008 nan 8.300 nan 0.000 0.500 248 V N 7.530 127.076 119.914 -0.614 0.000 2.481 248 V HA 0.349 4.470 4.120 0.002 0.000 0.286 248 V C 0.089 175.949 176.094 -0.390 0.000 1.042 248 V CA -0.713 61.411 62.300 -0.293 0.000 0.928 248 V CB 1.551 33.281 31.823 -0.155 0.000 0.986 248 V HN 0.582 nan 8.190 nan 0.000 0.462 249 I N 5.627 126.154 120.570 -0.072 0.000 2.382 249 I HA 0.331 4.502 4.170 0.002 0.000 0.285 249 I C 0.027 176.077 176.117 -0.112 0.000 1.007 249 I CA -0.298 60.940 61.300 -0.103 0.000 1.142 249 I CB 1.043 38.975 38.000 -0.114 0.000 1.289 249 I HN 0.889 nan 8.210 nan 0.000 0.453 250 Y N 3.398 123.481 120.300 -0.361 0.000 2.563 250 Y HA 0.417 4.968 4.550 0.003 0.000 0.250 250 Y C -0.348 175.415 175.900 -0.227 0.000 1.126 250 Y CA -0.784 57.174 58.100 -0.237 0.000 1.231 250 Y CB 0.370 38.781 38.460 -0.082 0.000 1.288 250 Y HN 0.525 nan 8.280 nan 0.000 0.537 251 D N -1.914 117.958 120.400 -0.880 0.000 2.768 251 D HA 0.169 4.811 4.640 0.002 0.000 0.327 251 D C 0.752 176.807 176.300 -0.408 0.000 1.302 251 D CA -0.726 52.977 54.000 -0.494 0.000 0.897 251 D CB 0.351 40.829 40.800 -0.536 0.000 1.420 251 D HN -0.163 nan 8.370 nan 0.000 0.494 252 M N 0.131 119.699 119.600 -0.054 0.000 2.065 252 M HA -0.087 4.394 4.480 0.002 0.000 0.259 252 M C 1.271 177.532 176.300 -0.065 0.000 1.069 252 M CA 1.640 56.946 55.300 0.011 0.000 1.110 252 M CB -1.561 31.075 32.600 0.060 0.000 1.328 252 M HN 0.456 nan 8.290 nan 0.000 0.405 253 N N 0.849 119.491 118.700 -0.098 0.000 2.043 253 N HA -0.118 4.624 4.740 0.002 0.000 0.193 253 N C 1.788 177.278 175.510 -0.033 0.000 1.037 253 N CA 2.068 55.084 53.050 -0.057 0.000 0.851 253 N CB -0.679 37.777 38.487 -0.052 0.000 1.027 253 N HN 0.445 nan 8.380 nan 0.000 0.422 254 S N 0.589 116.225 115.700 -0.106 0.000 2.419 254 S HA -0.111 4.360 4.470 0.002 0.000 0.235 254 S C 1.948 176.616 174.600 0.114 0.000 1.019 254 S CA 0.681 58.914 58.200 0.055 0.000 0.982 254 S CB -0.585 62.560 63.200 -0.091 0.000 0.789 254 S HN 0.260 nan 8.310 nan 0.000 0.490 255 L N 1.510 122.689 121.223 -0.074 0.000 1.994 255 L HA 0.032 4.373 4.340 0.002 0.000 0.208 255 L C 2.391 179.283 176.870 0.038 0.000 1.071 255 L CA 1.911 56.728 54.840 -0.037 0.000 0.745 255 L CB -0.819 41.197 42.059 -0.072 0.000 0.892 255 L HN 0.189 nan 8.230 nan 0.000 0.431 256 M N -1.317 118.297 119.600 0.023 0.000 2.213 256 M HA -0.172 4.309 4.480 0.002 0.000 0.263 256 M C 2.234 178.537 176.300 0.004 0.000 1.062 256 M CA 1.426 56.737 55.300 0.018 0.000 1.105 256 M CB -1.232 31.376 32.600 0.014 0.000 1.385 256 M HN 0.343 nan 8.290 nan 0.000 0.417 257 M N -0.215 119.403 119.600 0.030 0.000 2.229 257 M HA -0.052 4.429 4.480 0.002 0.000 0.264 257 M C 2.217 178.401 176.300 -0.193 0.000 1.063 257 M CA 1.491 56.782 55.300 -0.016 0.000 1.114 257 M CB -1.400 31.282 32.600 0.136 0.000 1.387 257 M HN 0.386 nan 8.290 nan 0.000 0.420 258 G N -0.203 108.563 108.800 -0.056 0.000 2.408 258 G HA2 -0.141 3.820 3.960 0.002 0.000 0.215 258 G HA3 -0.141 3.820 3.960 0.002 0.000 0.215 258 G C 1.325 176.164 174.900 -0.102 0.000 1.156 258 G CA 0.106 45.115 45.100 -0.152 0.000 0.793 258 G HN 0.500 nan 8.290 nan 0.000 0.535 259 E N 0.273 120.453 120.200 -0.033 0.000 2.401 259 E HA -0.107 4.245 4.350 0.002 0.000 0.199 259 E C 1.565 178.133 176.600 -0.055 0.000 1.023 259 E CA 0.748 57.134 56.400 -0.022 0.000 0.859 259 E CB 0.100 29.799 29.700 -0.001 0.000 0.780 259 E HN 0.461 nan 8.360 nan 0.000 0.523 260 D N 0.313 120.654 120.400 -0.099 0.000 2.379 260 D HA -0.024 4.617 4.640 0.002 0.000 0.218 260 D C 1.407 177.622 176.300 -0.142 0.000 1.006 260 D CA 0.548 54.486 54.000 -0.103 0.000 0.893 260 D CB 0.466 41.209 40.800 -0.095 0.000 1.019 260 D HN -0.088 nan 8.370 nan 0.000 0.503 261 K N 0.004 120.257 120.400 -0.246 0.000 2.323 261 K HA 0.270 4.591 4.320 0.002 0.000 0.197 261 K C 1.923 178.415 176.600 -0.180 0.000 1.043 261 K CA 0.232 56.356 56.287 -0.272 0.000 0.997 261 K CB 0.545 32.732 32.500 -0.522 0.000 0.807 261 K HN 0.206 nan 8.250 nan 0.000 0.497 262 I N -0.452 120.034 120.570 -0.139 0.000 2.685 262 I HA -0.025 4.146 4.170 0.002 0.000 0.251 262 I C -0.057 176.052 176.117 -0.014 0.000 1.102 262 I CA -0.120 61.157 61.300 -0.038 0.000 1.442 262 I CB 0.138 38.153 38.000 0.024 0.000 1.194 262 I HN -0.027 nan 8.210 nan 0.000 0.448 276 E N 1.773 121.969 120.200 -0.007 0.000 2.277 276 E HA 0.366 4.718 4.350 0.002 0.000 0.274 276 E C 0.861 177.451 176.600 -0.018 0.000 1.022 276 E CA -1.034 55.361 56.400 -0.008 0.000 0.853 276 E CB 1.904 31.597 29.700 -0.012 0.000 1.086 276 E HN 0.101 nan 8.360 nan 0.000 0.397 277 V N 3.054 122.974 119.914 0.010 0.000 2.236 277 V HA -0.423 3.699 4.120 0.002 0.000 0.255 277 V C 2.094 178.177 176.094 -0.018 0.000 1.068 277 V CA 3.221 65.544 62.300 0.038 0.000 1.044 277 V CB -0.927 30.951 31.823 0.092 0.000 0.653 277 V HN 0.928 nan 8.190 nan 0.000 0.448 278 A N -0.249 122.512 122.820 -0.097 0.000 1.859 278 A HA -0.222 4.099 4.320 0.002 0.000 0.217 278 A C 2.179 179.476 177.584 -0.478 0.000 1.198 278 A CA 2.579 54.471 52.037 -0.243 0.000 0.629 278 A CB -0.795 18.066 19.000 -0.232 0.000 0.830 278 A HN 0.674 nan 8.150 nan 0.000 0.446 279 I N -1.460 118.808 120.570 -0.504 0.000 2.315 279 I HA -0.213 3.958 4.170 0.002 0.000 0.248 279 I C 2.739 178.783 176.117 -0.122 0.000 1.117 279 I CA 1.533 62.564 61.300 -0.448 0.000 1.404 279 I CB -0.324 37.534 38.000 -0.237 0.000 1.071 279 I HN 0.360 nan 8.210 nan 0.000 0.419 280 R N 1.199 121.662 120.500 -0.062 0.000 2.096 280 R HA -0.148 4.194 4.340 0.002 0.000 0.235 280 R C 2.301 178.629 176.300 0.047 0.000 1.127 280 R CA 1.453 57.559 56.100 0.010 0.000 0.968 280 R CB -0.117 30.195 30.300 0.020 0.000 0.861 280 R HN 0.306 nan 8.270 nan 0.000 0.440 281 I N -0.241 120.363 120.570 0.056 0.000 2.202 281 I HA -0.261 3.910 4.170 0.002 0.000 0.242 281 I C 1.994 178.196 176.117 0.143 0.000 1.091 281 I CA 0.976 62.349 61.300 0.122 0.000 1.368 281 I CB -0.248 37.853 38.000 0.169 0.000 1.058 281 I HN 0.184 nan 8.210 nan 0.000 0.410 282 F N 1.626 121.548 119.950 -0.048 0.000 2.202 282 F HA -0.312 4.217 4.527 0.003 0.000 0.301 282 F C 2.531 178.341 175.800 0.017 0.000 1.082 282 F CA 1.792 59.770 58.000 -0.037 0.000 1.313 282 F CB -0.210 38.661 39.000 -0.214 0.000 1.024 282 F HN 0.033 nan 8.300 nan 0.000 0.495 283 Q N 0.220 120.066 119.800 0.077 0.000 2.167 283 Q HA -0.020 4.322 4.340 0.002 0.000 0.202 283 Q C 2.396 178.419 176.000 0.039 0.000 0.970 283 Q CA 1.664 57.499 55.803 0.053 0.000 0.855 283 Q CB -0.876 27.916 28.738 0.090 0.000 0.911 283 Q HN 0.452 nan 8.270 nan 0.000 0.438 284 G N -0.720 108.118 108.800 0.062 0.000 2.418 284 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 284 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 284 G C 1.549 176.499 174.900 0.083 0.000 1.158 284 G CA 0.892 46.071 45.100 0.132 0.000 0.771 284 G HN 0.471 nan 8.290 nan 0.000 0.545 285 C N 0.090 119.370 119.300 -0.033 0.000 2.413 285 C HA -0.098 4.364 4.460 0.002 0.000 0.276 285 C C 2.936 177.830 174.990 -0.160 0.000 1.248 285 C CA 1.102 60.060 59.018 -0.100 0.000 1.742 285 C CB -0.933 26.695 27.740 -0.186 0.000 2.017 285 C HN 0.520 nan 8.230 nan 0.000 0.481 286 Q N -0.548 119.125 119.800 -0.212 0.000 2.002 286 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 286 Q C 2.109 178.101 176.000 -0.013 0.000 0.988 286 Q CA 2.048 57.790 55.803 -0.101 0.000 0.843 286 Q CB -0.543 28.184 28.738 -0.019 0.000 0.908 286 Q HN 0.753 nan 8.270 nan 0.000 0.420 287 F N 1.936 121.855 119.950 -0.053 0.000 2.063 287 F HA -0.302 4.227 4.527 0.003 0.000 0.298 287 F C 2.379 178.138 175.800 -0.069 0.000 1.109 287 F CA 2.013 59.992 58.000 -0.035 0.000 1.212 287 F CB -0.416 38.582 39.000 -0.004 0.000 0.973 287 F HN -0.076 nan 8.300 nan 0.000 0.480 288 R N 0.791 120.996 120.500 -0.491 0.000 2.091 288 R HA -0.142 4.199 4.340 0.002 0.000 0.238 288 R C 2.387 178.438 176.300 -0.414 0.000 1.136 288 R CA 2.042 57.805 56.100 -0.563 0.000 0.959 288 R CB -1.330 28.817 30.300 -0.255 0.000 0.856 288 R HN 0.377 nan 8.270 nan 0.000 0.437 289 S N -0.625 114.899 115.700 -0.293 0.000 2.370 289 S HA -0.093 4.378 4.470 0.002 0.000 0.226 289 S C 1.876 176.302 174.600 -0.290 0.000 1.033 289 S CA 1.357 59.388 58.200 -0.282 0.000 1.011 289 S CB -0.236 62.829 63.200 -0.225 0.000 0.852 289 S HN 0.192 nan 8.310 nan 0.000 0.457 290 V N 1.337 121.072 119.914 -0.298 0.000 2.407 290 V HA -0.176 3.946 4.120 0.002 0.000 0.248 290 V C 2.354 178.271 176.094 -0.294 0.000 1.055 290 V CA 1.925 64.028 62.300 -0.328 0.000 1.049 290 V CB -0.596 30.949 31.823 -0.464 0.000 0.662 290 V HN 0.490 nan 8.190 nan 0.000 0.455 291 E N 0.204 120.178 120.200 -0.377 0.000 2.077 291 E HA -0.210 4.141 4.350 0.002 0.000 0.193 291 E C 2.243 178.712 176.600 -0.217 0.000 0.989 291 E CA 1.378 57.580 56.400 -0.330 0.000 0.800 291 E CB -0.279 29.095 29.700 -0.543 0.000 0.746 291 E HN 0.577 nan 8.360 nan 0.000 0.452 292 A N 0.186 122.872 122.820 -0.224 0.000 1.902 292 A HA -0.141 4.180 4.320 0.002 0.000 0.217 292 A C 2.400 179.918 177.584 -0.109 0.000 1.181 292 A CA 1.429 53.380 52.037 -0.144 0.000 0.623 292 A CB -0.718 18.164 19.000 -0.197 0.000 0.818 292 A HN 0.209 nan 8.150 nan 0.000 0.443 293 V N 0.010 119.829 119.914 -0.157 0.000 2.252 293 V HA -0.402 3.720 4.120 0.002 0.000 0.249 293 V C 2.662 178.708 176.094 -0.081 0.000 1.056 293 V CA 2.504 64.731 62.300 -0.121 0.000 1.022 293 V CB -1.140 30.601 31.823 -0.136 0.000 0.641 293 V HN 0.665 nan 8.190 nan 0.000 0.445 294 Q N -0.371 119.373 119.800 -0.094 0.000 2.112 294 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 294 Q C 2.301 178.250 176.000 -0.086 0.000 0.987 294 Q CA 2.202 57.959 55.803 -0.076 0.000 0.858 294 Q CB -0.246 28.446 28.738 -0.077 0.000 0.905 294 Q HN 0.706 nan 8.270 nan 0.000 0.420 295 E N 0.268 120.409 120.200 -0.099 0.000 2.051 295 E HA -0.180 4.172 4.350 0.002 0.000 0.192 295 E C 1.901 178.404 176.600 -0.162 0.000 0.991 295 E CA 1.105 57.397 56.400 -0.180 0.000 0.799 295 E CB -0.063 29.577 29.700 -0.099 0.000 0.748 295 E HN 0.345 nan 8.360 nan 0.000 0.449 296 I N 0.578 121.174 120.570 0.043 0.000 2.252 296 I HA -0.255 3.917 4.170 0.002 0.000 0.245 296 I C 2.369 178.515 176.117 0.049 0.000 1.102 296 I CA 1.070 62.451 61.300 0.134 0.000 1.385 296 I CB -0.344 37.709 38.000 0.088 0.000 1.064 296 I HN 0.107 nan 8.210 nan 0.000 0.414 297 T N -0.106 114.441 114.554 -0.012 0.000 2.720 297 T HA -0.241 4.110 4.350 0.002 0.000 0.268 297 T C 1.846 176.525 174.700 -0.036 0.000 1.037 297 T CA 1.448 63.533 62.100 -0.025 0.000 1.144 297 T CB -0.224 68.638 68.868 -0.011 0.000 0.864 297 T HN 0.385 nan 8.240 nan 0.000 0.444 298 E N -0.559 119.611 120.200 -0.051 0.000 2.208 298 E HA -0.101 4.250 4.350 0.002 0.000 0.193 298 E C 1.826 178.390 176.600 -0.060 0.000 0.988 298 E CA 0.578 56.942 56.400 -0.061 0.000 0.828 298 E CB -0.041 29.601 29.700 -0.097 0.000 0.763 298 E HN 0.639 nan 8.360 nan 0.000 0.478 299 Y N 0.412 120.596 120.300 -0.194 0.000 2.337 299 Y HA 0.015 4.567 4.550 0.004 0.000 0.293 299 Y C 1.944 177.766 175.900 -0.131 0.000 1.123 299 Y CA 1.108 59.111 58.100 -0.163 0.000 1.201 299 Y CB -0.304 38.074 38.460 -0.136 0.000 1.011 299 Y HN 0.031 nan 8.280 nan 0.000 0.545 300 A N 0.894 123.575 122.820 -0.232 0.000 1.883 300 A HA -0.246 4.076 4.320 0.002 0.000 0.217 300 A C 2.173 179.459 177.584 -0.497 0.000 1.186 300 A CA 2.175 53.873 52.037 -0.565 0.000 0.624 300 A CB -0.640 17.909 19.000 -0.752 0.000 0.822 300 A HN 0.514 nan 8.150 nan 0.000 0.444 301 K N 0.485 120.781 120.400 -0.174 0.000 2.160 301 K HA -0.166 4.155 4.320 0.002 0.000 0.206 301 K C 2.187 178.803 176.600 0.027 0.000 1.047 301 K CA 1.708 58.038 56.287 0.071 0.000 0.930 301 K CB -0.264 32.277 32.500 0.069 0.000 0.720 301 K HN 0.678 nan 8.250 nan 0.000 0.450 302 S N 0.671 116.313 115.700 -0.096 0.000 2.515 302 S HA -0.007 4.464 4.470 0.002 0.000 0.231 302 S C 0.797 175.428 174.600 0.052 0.000 0.987 302 S CA 0.030 58.216 58.200 -0.022 0.000 0.936 302 S CB -0.433 62.692 63.200 -0.126 0.000 0.766 302 S HN 0.138 nan 8.310 nan 0.000 0.528 303 I N 3.428 123.941 120.570 -0.096 0.000 2.494 303 I HA 0.196 4.367 4.170 0.002 0.000 0.289 303 I C -2.393 173.783 176.117 0.098 0.000 1.106 303 I CA -2.166 59.122 61.300 -0.021 0.000 1.369 303 I CB 0.123 38.054 38.000 -0.116 0.000 1.410 303 I HN -0.001 nan 8.210 nan 0.000 0.523 304 P HA -0.089 nan 4.420 nan 0.000 0.257 304 P C 0.959 178.299 177.300 0.067 0.000 1.162 304 P CA 1.058 64.181 63.100 0.039 0.000 0.762 304 P CB 0.445 32.140 31.700 -0.009 0.000 0.753 305 G N 2.966 111.800 108.800 0.057 0.000 2.299 305 G HA2 -0.400 3.561 3.960 0.002 0.000 0.237 305 G HA3 -0.400 3.561 3.960 0.002 0.000 0.237 305 G C 0.916 175.853 174.900 0.061 0.000 1.027 305 G CA 0.266 45.394 45.100 0.046 0.000 0.619 305 G HN 0.498 nan 8.290 nan 0.000 0.513 306 F N 2.527 122.470 119.950 -0.012 0.000 2.065 306 F HA -0.110 4.419 4.527 0.004 0.000 0.298 306 F C 2.759 178.553 175.800 -0.010 0.000 1.112 306 F CA 3.444 61.437 58.000 -0.011 0.000 1.212 306 F CB -0.409 38.579 39.000 -0.019 0.000 0.975 306 F HN 0.527 nan 8.300 nan 0.000 0.476 307 V N -1.416 118.464 119.914 -0.056 0.000 3.141 307 V HA -0.142 3.979 4.120 0.002 0.000 0.265 307 V C 1.427 177.427 176.094 -0.156 0.000 1.126 307 V CA 1.793 64.009 62.300 -0.141 0.000 1.141 307 V CB -1.141 30.698 31.823 0.025 0.000 0.743 307 V HN 0.395 nan 8.190 nan 0.000 0.492 308 N N 0.742 119.369 118.700 -0.122 0.000 2.398 308 N HA 0.272 5.013 4.740 0.002 0.000 0.188 308 N C 0.445 175.884 175.510 -0.118 0.000 1.122 308 N CA 0.267 53.261 53.050 -0.092 0.000 0.866 308 N CB 0.246 38.703 38.487 -0.051 0.000 0.970 308 N HN 0.502 nan 8.380 nan 0.000 0.462 309 L N 0.051 121.155 121.223 -0.198 0.000 2.431 309 L HA 0.226 4.567 4.340 0.002 0.000 0.260 309 L C 0.904 177.671 176.870 -0.172 0.000 1.098 309 L CA -0.871 53.858 54.840 -0.184 0.000 0.800 309 L CB 0.629 42.537 42.059 -0.251 0.000 1.210 309 L HN -0.035 nan 8.230 nan 0.000 0.465 310 D N 0.721 121.048 120.400 -0.122 0.000 2.493 310 D HA -0.071 4.571 4.640 0.002 0.000 0.240 310 D C 0.829 177.061 176.300 -0.114 0.000 1.142 310 D CA -0.084 53.861 54.000 -0.093 0.000 0.872 310 D CB 1.196 41.959 40.800 -0.062 0.000 1.173 310 D HN 0.357 nan 8.370 nan 0.000 0.467 311 L N 5.581 126.750 121.223 -0.090 0.000 2.129 311 L HA -0.207 4.134 4.340 0.002 0.000 0.212 311 L C 1.797 178.635 176.870 -0.054 0.000 1.087 311 L CA 1.599 56.390 54.840 -0.081 0.000 0.757 311 L CB -0.575 41.455 42.059 -0.048 0.000 0.896 311 L HN 0.463 nan 8.230 nan 0.000 0.434 312 N N -0.315 118.362 118.700 -0.038 0.000 2.142 312 N HA -0.159 4.582 4.740 0.002 0.000 0.186 312 N C 1.380 176.887 175.510 -0.005 0.000 1.023 312 N CA 1.572 54.615 53.050 -0.012 0.000 0.852 312 N CB -0.240 38.242 38.487 -0.007 0.000 0.998 312 N HN 0.436 nan 8.380 nan 0.000 0.424 313 D N 1.341 121.723 120.400 -0.031 0.000 2.144 313 D HA -0.097 4.545 4.640 0.002 0.000 0.200 313 D C 1.971 178.269 176.300 -0.005 0.000 0.978 313 D CA 0.724 54.712 54.000 -0.019 0.000 0.833 313 D CB -0.190 40.584 40.800 -0.045 0.000 0.961 313 D HN 0.370 nan 8.370 nan 0.000 0.470 314 Q N 0.330 120.074 119.800 -0.094 0.000 2.112 314 Q HA -0.122 4.219 4.340 0.002 0.000 0.206 314 Q C 2.397 178.489 176.000 0.154 0.000 0.987 314 Q CA 1.090 56.833 55.803 -0.100 0.000 0.858 314 Q CB -0.042 28.515 28.738 -0.301 0.000 0.905 314 Q HN 0.202 nan 8.270 nan 0.000 0.420 315 V N 0.423 120.388 119.914 0.084 0.000 2.358 315 V HA -0.226 3.896 4.120 0.002 0.000 0.246 315 V C 2.209 178.379 176.094 0.125 0.000 1.047 315 V CA 2.053 64.413 62.300 0.101 0.000 1.035 315 V CB -0.884 30.976 31.823 0.060 0.000 0.658 315 V HN 0.401 nan 8.190 nan 0.000 0.452 316 T N 0.829 115.460 114.554 0.128 0.000 2.674 316 T HA -0.145 4.206 4.350 0.002 0.000 0.265 316 T C 1.920 176.763 174.700 0.240 0.000 1.039 316 T CA 1.725 63.938 62.100 0.188 0.000 1.150 316 T CB -0.359 68.579 68.868 0.116 0.000 0.864 316 T HN 0.297 nan 8.240 nan 0.000 0.427 317 L N 0.333 121.669 121.223 0.188 0.000 2.042 317 L HA -0.114 4.227 4.340 0.002 0.000 0.210 317 L C 2.574 179.552 176.870 0.179 0.000 1.076 317 L CA 1.253 56.208 54.840 0.190 0.000 0.749 317 L CB -0.712 41.500 42.059 0.255 0.000 0.893 317 L HN 0.250 nan 8.230 nan 0.000 0.432 318 L N -0.152 121.179 121.223 0.181 0.000 1.994 318 L HA -0.248 4.093 4.340 0.002 0.000 0.208 318 L C 2.833 179.743 176.870 0.066 0.000 1.071 318 L CA 1.430 56.333 54.840 0.106 0.000 0.745 318 L CB -0.477 41.650 42.059 0.113 0.000 0.892 318 L HN 0.261 nan 8.230 nan 0.000 0.431 319 K N -0.481 119.958 120.400 0.064 0.000 2.034 319 K HA -0.266 4.056 4.320 0.002 0.000 0.214 319 K C 2.144 178.664 176.600 -0.133 0.000 1.051 319 K CA 2.198 58.448 56.287 -0.061 0.000 0.931 319 K CB -0.266 32.184 32.500 -0.082 0.000 0.715 319 K HN 0.200 nan 8.250 nan 0.000 0.446 320 Y N -0.618 119.668 120.300 -0.023 0.000 2.269 320 Y HA 0.075 4.626 4.550 0.002 0.000 0.294 320 Y C 2.481 178.371 175.900 -0.016 0.000 1.120 320 Y CA 1.175 59.260 58.100 -0.025 0.000 1.159 320 Y CB -0.491 37.964 38.460 -0.009 0.000 1.024 320 Y HN 0.213 nan 8.280 nan 0.000 0.532 321 G N -0.982 107.908 108.800 0.149 0.000 2.534 321 G HA2 -0.136 3.826 3.960 0.002 0.000 0.217 321 G HA3 -0.136 3.826 3.960 0.002 0.000 0.217 321 G C 1.762 176.670 174.900 0.014 0.000 1.128 321 G CA 0.726 45.863 45.100 0.062 0.000 0.784 321 G HN 0.276 nan 8.290 nan 0.000 0.542 322 V N 0.334 120.255 119.914 0.012 0.000 2.343 322 V HA -0.182 3.940 4.120 0.002 0.000 0.247 322 V C 2.548 178.574 176.094 -0.114 0.000 1.051 322 V CA 2.212 64.491 62.300 -0.036 0.000 1.036 322 V CB -0.408 31.396 31.823 -0.031 0.000 0.654 322 V HN 0.472 nan 8.190 nan 0.000 0.451 323 H N 0.143 119.082 119.070 -0.218 0.000 2.363 323 H HA -0.055 4.503 4.556 0.003 0.000 0.301 323 H C 2.313 177.454 175.328 -0.311 0.000 1.074 323 H CA 1.728 57.575 56.048 -0.333 0.000 1.354 323 H CB -0.060 29.578 29.762 -0.207 0.000 1.397 323 H HN 0.533 nan 8.280 nan 0.000 0.516 324 E N -0.047 120.147 120.200 -0.009 0.000 2.209 324 E HA -0.137 4.214 4.350 0.002 0.000 0.196 324 E C 1.835 178.380 176.600 -0.091 0.000 0.993 324 E CA 0.940 57.331 56.400 -0.014 0.000 0.819 324 E CB 0.018 29.713 29.700 -0.009 0.000 0.745 324 E HN 0.501 nan 8.360 nan 0.000 0.477 325 I N 0.576 121.068 120.570 -0.130 0.000 2.500 325 I HA -0.174 3.997 4.170 0.002 0.000 0.252 325 I C 2.246 178.245 176.117 -0.196 0.000 1.142 325 I CA 0.619 61.841 61.300 -0.130 0.000 1.451 325 I CB -0.013 37.927 38.000 -0.099 0.000 1.093 325 I HN 0.114 nan 8.210 nan 0.000 0.430 326 I N -0.039 120.325 120.570 -0.343 0.000 2.252 326 I HA -0.310 3.861 4.170 0.002 0.000 0.245 326 I C 2.313 178.216 176.117 -0.356 0.000 1.102 326 I CA 1.609 62.638 61.300 -0.453 0.000 1.385 326 I CB -0.257 37.293 38.000 -0.750 0.000 1.064 326 I HN 0.162 nan 8.210 nan 0.000 0.414 327 Y N 0.592 120.794 120.300 -0.164 0.000 2.373 327 Y HA -0.142 4.408 4.550 0.001 0.000 0.293 327 Y C 2.776 178.674 175.900 -0.003 0.000 1.129 327 Y CA 0.916 58.940 58.100 -0.128 0.000 1.226 327 Y CB -1.431 36.889 38.460 -0.233 0.000 1.000 327 Y HN 0.118 nan 8.280 nan 0.000 0.549 328 T N -0.116 114.487 114.554 0.082 0.000 2.737 328 T HA -0.175 4.177 4.350 0.002 0.000 0.265 328 T C 1.969 176.728 174.700 0.100 0.000 1.038 328 T CA 1.580 63.734 62.100 0.090 0.000 1.144 328 T CB -0.289 68.647 68.868 0.113 0.000 0.866 328 T HN 0.278 nan 8.240 nan 0.000 0.434 329 M N 0.340 119.946 119.600 0.010 0.000 2.319 329 M HA 0.100 4.581 4.480 0.002 0.000 0.265 329 M C 2.239 178.530 176.300 -0.016 0.000 1.068 329 M CA 0.779 56.057 55.300 -0.037 0.000 1.118 329 M CB -0.450 32.024 32.600 -0.209 0.000 1.395 329 M HN 0.151 nan 8.290 nan 0.000 0.435 330 L N 1.029 122.250 121.223 -0.004 0.000 2.127 330 L HA -0.106 4.236 4.340 0.002 0.000 0.211 330 L C 2.541 179.426 176.870 0.026 0.000 1.089 330 L CA 1.803 56.644 54.840 0.003 0.000 0.757 330 L CB -0.614 41.469 42.059 0.040 0.000 0.899 330 L HN 0.206 nan 8.230 nan 0.000 0.434 331 A N -1.394 121.471 122.820 0.075 0.000 1.940 331 A HA -0.218 4.104 4.320 0.002 0.000 0.219 331 A C 2.380 180.006 177.584 0.070 0.000 1.176 331 A CA 1.963 54.034 52.037 0.058 0.000 0.631 331 A CB -0.970 18.062 19.000 0.053 0.000 0.814 331 A HN 0.522 nan 8.150 nan 0.000 0.446 332 S N -0.293 115.456 115.700 0.081 0.000 2.419 332 S HA -0.079 4.392 4.470 0.002 0.000 0.235 332 S C 1.348 175.989 174.600 0.069 0.000 1.019 332 S CA 1.346 59.590 58.200 0.073 0.000 0.982 332 S CB -0.343 62.897 63.200 0.068 0.000 0.789 332 S HN 0.541 nan 8.310 nan 0.000 0.490 333 L N 0.006 121.265 121.223 0.060 0.000 2.628 333 L HA 0.328 4.669 4.340 0.002 0.000 0.229 333 L C 0.208 177.153 176.870 0.124 0.000 1.137 333 L CA 0.065 54.954 54.840 0.081 0.000 0.909 333 L CB -0.258 41.830 42.059 0.048 0.000 1.137 333 L HN 0.233 nan 8.230 nan 0.000 0.470 334 M N 0.465 120.136 119.600 0.118 0.000 2.602 334 M HA 0.374 4.855 4.480 0.002 0.000 0.312 334 M C -0.886 175.546 176.300 0.220 0.000 1.181 334 M CA -0.606 54.809 55.300 0.192 0.000 0.910 334 M CB 2.252 34.916 32.600 0.108 0.000 1.723 334 M HN 0.024 nan 8.290 nan 0.000 0.459 335 N N 0.086 118.966 118.700 0.300 0.000 2.697 335 N HA 0.351 5.092 4.740 0.002 0.000 0.272 335 N C -0.286 175.347 175.510 0.206 0.000 1.381 335 N CA -1.134 52.038 53.050 0.204 0.000 0.797 335 N CB 0.551 39.140 38.487 0.169 0.000 1.523 335 N HN 0.622 nan 8.380 nan 0.000 0.518 336 K N -1.447 119.018 120.400 0.107 0.000 2.360 336 K HA -0.089 4.232 4.320 0.002 0.000 0.201 336 K C -0.332 176.221 176.600 -0.078 0.000 1.046 336 K CA 1.439 57.745 56.287 0.031 0.000 0.940 336 K CB -0.148 32.357 32.500 0.009 0.000 0.748 336 K HN 0.432 nan 8.250 nan 0.000 0.465 337 D N 0.395 120.802 120.400 0.011 0.000 2.389 337 D HA 0.149 4.790 4.640 0.002 0.000 0.206 337 D C 0.704 176.994 176.300 -0.016 0.000 1.055 337 D CA 0.759 54.756 54.000 -0.005 0.000 0.856 337 D CB 1.170 42.032 40.800 0.103 0.000 0.957 337 D HN 0.454 nan 8.370 nan 0.000 0.509 338 G N -0.368 108.466 108.800 0.058 0.000 2.341 338 G HA2 0.372 4.333 3.960 0.002 0.000 0.299 338 G HA3 0.372 4.333 3.960 0.002 0.000 0.299 338 G C -2.064 172.867 174.900 0.053 0.000 1.274 338 G CA -0.306 44.651 45.100 -0.237 0.000 0.853 338 G HN 0.027 nan 8.290 nan 0.000 0.493 339 V N 0.070 119.709 119.914 -0.459 0.000 2.851 339 V HA 0.634 4.756 4.120 0.002 0.000 0.307 339 V C -0.586 175.446 176.094 -0.104 0.000 1.129 339 V CA -0.790 61.457 62.300 -0.089 0.000 0.932 339 V CB 1.619 33.409 31.823 -0.055 0.000 1.024 339 V HN 0.824 nan 8.190 nan 0.000 0.426 340 L N 6.736 128.064 121.223 0.175 0.000 2.456 340 L HA 0.487 4.829 4.340 0.002 0.000 0.272 340 L C 0.054 176.986 176.870 0.104 0.000 1.189 340 L CA 0.212 55.183 54.840 0.218 0.000 0.846 340 L CB 0.850 43.035 42.059 0.210 0.000 1.111 340 L HN 0.678 nan 8.230 nan 0.000 0.475 341 I N -1.711 118.929 120.570 0.116 0.000 2.969 341 I HA 0.491 4.662 4.170 0.002 0.000 0.307 341 I C 0.076 176.254 176.117 0.101 0.000 1.149 341 I CA -0.938 60.416 61.300 0.090 0.000 1.008 341 I CB 2.083 40.140 38.000 0.094 0.000 1.232 341 I HN 0.537 nan 8.210 nan 0.000 0.435 342 S N 2.098 117.851 115.700 0.088 0.000 3.711 342 S HA -0.176 4.296 4.470 0.002 0.000 0.374 342 S C 0.248 174.894 174.600 0.077 0.000 0.969 342 S CA 1.305 59.560 58.200 0.092 0.000 1.198 342 S CB -1.549 61.713 63.200 0.102 0.000 0.903 342 S HN 0.996 nan 8.310 nan 0.000 0.493 343 E N -1.499 118.736 120.200 0.059 0.000 2.320 343 E HA -0.182 4.169 4.350 0.002 0.000 0.234 343 E C 1.021 177.659 176.600 0.064 0.000 1.183 343 E CA 1.042 57.472 56.400 0.050 0.000 0.713 343 E CB -1.772 27.956 29.700 0.047 0.000 1.226 343 E HN 1.572 nan 8.360 nan 0.000 0.382 344 G N -0.407 108.441 108.800 0.081 0.000 2.220 344 G HA2 -0.472 3.489 3.960 0.002 0.000 0.269 344 G HA3 -0.472 3.489 3.960 0.002 0.000 0.269 344 G C 0.804 175.769 174.900 0.109 0.000 0.977 344 G CA 0.804 45.962 45.100 0.097 0.000 0.634 344 G HN 0.458 nan 8.290 nan 0.000 0.539 345 Q N -0.038 119.825 119.800 0.104 0.000 2.124 345 Q HA 0.191 4.532 4.340 0.002 0.000 0.202 345 Q C 1.742 177.838 176.000 0.160 0.000 0.977 345 Q CA 1.240 57.110 55.803 0.111 0.000 0.850 345 Q CB -0.016 28.778 28.738 0.092 0.000 0.901 345 Q HN 0.692 nan 8.270 nan 0.000 0.429 346 G N -1.002 107.907 108.800 0.181 0.000 2.685 346 G HA2 0.523 4.485 3.960 0.002 0.000 0.298 346 G HA3 0.523 4.485 3.960 0.002 0.000 0.298 346 G C -1.837 173.237 174.900 0.291 0.000 1.277 346 G CA -0.529 44.716 45.100 0.243 0.000 0.986 346 G HN 0.117 nan 8.290 nan 0.000 0.487 347 F N 0.426 120.433 119.950 0.095 0.000 2.653 347 F HA 0.609 5.138 4.527 0.004 0.000 0.327 347 F C -0.572 175.270 175.800 0.070 0.000 1.195 347 F CA -0.943 57.100 58.000 0.072 0.000 0.993 347 F CB 2.015 41.036 39.000 0.035 0.000 1.259 347 F HN 0.436 nan 8.300 nan 0.000 0.478 348 M N 6.178 125.578 119.600 -0.333 0.000 2.268 348 M HA 0.375 4.857 4.480 0.002 0.000 0.344 348 M C -0.281 175.801 176.300 -0.364 0.000 1.106 348 M CA -0.531 54.658 55.300 -0.185 0.000 1.010 348 M CB 1.480 34.088 32.600 0.014 0.000 1.649 348 M HN 0.767 nan 8.290 nan 0.000 0.443 349 T N 1.182 115.657 114.554 -0.132 0.000 2.919 349 T HA 0.195 4.546 4.350 0.002 0.000 0.302 349 T C 0.970 175.642 174.700 -0.046 0.000 1.031 349 T CA -0.502 61.544 62.100 -0.089 0.000 1.127 349 T CB 1.066 69.986 68.868 0.086 0.000 0.952 349 T HN 0.937 nan 8.240 nan 0.000 0.540 350 R N 0.942 121.285 120.500 -0.260 0.000 2.127 350 R HA -0.161 4.181 4.340 0.002 0.000 0.238 350 R C 2.008 178.209 176.300 -0.165 0.000 1.134 350 R CA 1.697 57.519 56.100 -0.464 0.000 0.975 350 R CB -0.249 29.368 30.300 -1.139 0.000 0.865 350 R HN 0.819 nan 8.270 nan 0.000 0.447 351 E N -0.240 119.917 120.200 -0.072 0.000 2.150 351 E HA -0.171 4.180 4.350 0.002 0.000 0.193 351 E C 1.419 178.075 176.600 0.093 0.000 0.985 351 E CA 1.094 57.500 56.400 0.011 0.000 0.814 351 E CB -0.294 29.434 29.700 0.045 0.000 0.752 351 E HN 0.369 nan 8.360 nan 0.000 0.466 352 F N 0.372 120.324 119.950 0.003 0.000 2.084 352 F HA -0.049 4.479 4.527 0.002 0.000 0.296 352 F C 1.779 177.602 175.800 0.039 0.000 1.111 352 F CA 1.234 59.249 58.000 0.026 0.000 1.224 352 F CB -0.373 38.648 39.000 0.035 0.000 0.991 352 F HN 0.004 nan 8.300 nan 0.000 0.471 353 L N 0.388 121.625 121.223 0.023 0.000 2.042 353 L HA -0.269 4.072 4.340 0.002 0.000 0.210 353 L C 2.501 179.343 176.870 -0.047 0.000 1.076 353 L CA 2.002 56.825 54.840 -0.028 0.000 0.749 353 L CB -0.731 41.390 42.059 0.104 0.000 0.893 353 L HN 0.170 nan 8.230 nan 0.000 0.432 354 K N 0.090 120.475 120.400 -0.026 0.000 2.288 354 K HA -0.125 4.196 4.320 0.002 0.000 0.201 354 K C 2.053 178.631 176.600 -0.036 0.000 1.048 354 K CA 1.299 57.577 56.287 -0.015 0.000 0.956 354 K CB 0.080 32.570 32.500 -0.018 0.000 0.746 354 K HN 0.317 nan 8.250 nan 0.000 0.461 355 S N 0.095 115.742 115.700 -0.088 0.000 2.558 355 S HA 0.103 4.575 4.470 0.002 0.000 0.217 355 S C 0.824 175.348 174.600 -0.128 0.000 0.975 355 S CA -0.449 57.695 58.200 -0.093 0.000 0.912 355 S CB -0.381 62.766 63.200 -0.089 0.000 0.776 355 S HN 0.151 nan 8.310 nan 0.000 0.526 356 L N 1.695 122.823 121.223 -0.158 0.000 2.456 356 L HA 0.181 4.522 4.340 0.002 0.000 0.266 356 L C 1.175 178.049 176.870 0.007 0.000 1.258 356 L CA -0.376 54.399 54.840 -0.108 0.000 0.823 356 L CB 0.194 42.229 42.059 -0.041 0.000 1.100 356 L HN 0.305 nan 8.230 nan 0.000 0.531 357 R N 1.347 121.883 120.500 0.061 0.000 2.543 357 R HA 0.111 4.452 4.340 0.002 0.000 0.277 357 R C -0.477 175.891 176.300 0.112 0.000 1.074 357 R CA -0.556 55.597 56.100 0.088 0.000 1.076 357 R CB 0.586 30.952 30.300 0.111 0.000 0.993 357 R HN 0.519 nan 8.270 nan 0.000 0.459 358 K N 5.005 125.424 120.400 0.032 0.000 2.401 358 K HA 0.154 4.475 4.320 0.002 0.000 0.278 358 K C -1.993 174.551 176.600 -0.093 0.000 1.018 358 K CA -1.256 55.011 56.287 -0.033 0.000 0.981 358 K CB 0.880 33.355 32.500 -0.041 0.000 0.933 358 K HN 0.438 nan 8.250 nan 0.000 0.477 359 P HA 0.070 nan 4.420 nan 0.000 0.258 359 P C -0.349 176.742 177.300 -0.348 0.000 1.416 359 P CA -0.036 62.869 63.100 -0.325 0.000 0.927 359 P CB -0.024 31.430 31.700 -0.409 0.000 1.444 360 F N -0.160 119.766 119.950 -0.039 0.000 2.743 360 F HA 0.209 4.738 4.527 0.002 0.000 0.297 360 F C 2.476 178.361 175.800 0.141 0.000 1.131 360 F CA 0.613 58.642 58.000 0.049 0.000 1.426 360 F CB -0.656 38.358 39.000 0.022 0.000 1.116 360 F HN -0.002 nan 8.300 nan 0.000 0.583 361 G N 0.292 109.210 108.800 0.197 0.000 2.408 361 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 361 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 361 G C 1.113 176.083 174.900 0.116 0.000 1.150 361 G CA 0.943 46.115 45.100 0.119 0.000 0.776 361 G HN 0.440 nan 8.290 nan 0.000 0.542 362 D N 0.108 120.573 120.400 0.108 0.000 2.370 362 D HA 0.033 4.674 4.640 0.002 0.000 0.230 362 D C 1.505 177.911 176.300 0.178 0.000 1.143 362 D CA -0.504 53.554 54.000 0.097 0.000 0.834 362 D CB -0.360 40.468 40.800 0.046 0.000 0.944 362 D HN 0.495 nan 8.370 nan 0.000 0.504 363 F N 0.726 120.740 119.950 0.107 0.000 2.149 363 F HA -0.041 4.487 4.527 0.003 0.000 0.294 363 F C 1.777 177.684 175.800 0.179 0.000 1.095 363 F CA 0.567 58.668 58.000 0.169 0.000 1.276 363 F CB 0.169 39.346 39.000 0.296 0.000 1.023 363 F HN -0.205 nan 8.300 nan 0.000 0.480 364 M N 0.210 119.536 119.600 -0.456 0.000 2.441 364 M HA 0.054 4.535 4.480 0.002 0.000 0.244 364 M C 1.545 177.791 176.300 -0.091 0.000 1.122 364 M CA 0.478 55.438 55.300 -0.566 0.000 1.041 364 M CB -0.326 31.870 32.600 -0.674 0.000 1.438 364 M HN 0.173 nan 8.290 nan 0.000 0.484 365 E N 1.363 121.591 120.200 0.047 0.000 2.085 365 E HA -0.126 4.225 4.350 0.002 0.000 0.194 365 E C -0.943 175.720 176.600 0.105 0.000 0.994 365 E CA 1.737 58.217 56.400 0.132 0.000 0.801 365 E CB -1.073 28.679 29.700 0.086 0.000 0.743 365 E HN 0.234 nan 8.360 nan 0.000 0.453 366 P HA -0.144 nan 4.420 nan 0.000 0.217 366 P C 0.830 178.132 177.300 0.004 0.000 1.150 366 P CA 1.627 64.739 63.100 0.020 0.000 0.832 366 P CB 0.040 31.732 31.700 -0.015 0.000 0.787 367 K N -1.027 119.326 120.400 -0.078 0.000 2.001 367 K HA -0.086 4.235 4.320 0.002 0.000 0.208 367 K C 2.035 178.622 176.600 -0.021 0.000 1.048 367 K CA 1.348 57.568 56.287 -0.111 0.000 0.932 367 K CB -1.403 30.936 32.500 -0.268 0.000 0.715 367 K HN 0.145 nan 8.250 nan 0.000 0.437 368 F N 2.418 122.370 119.950 0.004 0.000 2.154 368 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 368 F C 2.427 178.242 175.800 0.024 0.000 1.087 368 F CA 1.379 59.383 58.000 0.006 0.000 1.274 368 F CB -0.544 38.444 39.000 -0.020 0.000 1.009 368 F HN 0.189 nan 8.300 nan 0.000 0.485 369 E N -0.847 119.486 120.200 0.221 0.000 2.085 369 E HA -0.254 4.097 4.350 0.002 0.000 0.194 369 E C 2.065 178.756 176.600 0.152 0.000 0.994 369 E CA 1.535 58.026 56.400 0.153 0.000 0.801 369 E CB -0.420 29.353 29.700 0.121 0.000 0.743 369 E HN 0.421 nan 8.360 nan 0.000 0.453 370 F N 1.181 121.145 119.950 0.023 0.000 2.146 370 F HA -0.058 4.472 4.527 0.005 0.000 0.298 370 F C 2.083 177.920 175.800 0.062 0.000 1.096 370 F CA 1.287 59.294 58.000 0.012 0.000 1.275 370 F CB -0.525 38.436 39.000 -0.066 0.000 1.008 370 F HN -0.049 nan 8.300 nan 0.000 0.480 371 A N 0.390 123.101 122.820 -0.182 0.000 1.892 371 A HA -0.172 4.149 4.320 0.002 0.000 0.218 371 A C 2.313 179.824 177.584 -0.121 0.000 1.188 371 A CA 2.391 54.295 52.037 -0.223 0.000 0.631 371 A CB -1.499 17.489 19.000 -0.020 0.000 0.822 371 A HN 0.306 nan 8.150 nan 0.000 0.447 372 V N 0.082 119.986 119.914 -0.017 0.000 2.343 372 V HA -0.295 3.826 4.120 0.002 0.000 0.247 372 V C 2.452 178.523 176.094 -0.038 0.000 1.051 372 V CA 2.436 64.737 62.300 0.002 0.000 1.036 372 V CB -0.746 31.101 31.823 0.040 0.000 0.654 372 V HN 0.563 nan 8.190 nan 0.000 0.451 373 K N -0.774 119.598 120.400 -0.048 0.000 2.025 373 K HA -0.137 4.184 4.320 0.002 0.000 0.207 373 K C 2.125 178.684 176.600 -0.069 0.000 1.049 373 K CA 1.735 58.000 56.287 -0.036 0.000 0.933 373 K CB -0.325 32.187 32.500 0.020 0.000 0.714 373 K HN 0.401 nan 8.250 nan 0.000 0.438 374 F N 2.578 122.287 119.950 -0.402 0.000 2.206 374 F HA -0.068 4.462 4.527 0.005 0.000 0.298 374 F C 1.591 177.210 175.800 -0.302 0.000 1.090 374 F CA 1.106 58.838 58.000 -0.447 0.000 1.323 374 F CB -0.064 38.384 39.000 -0.920 0.000 1.028 374 F HN 0.001 nan 8.300 nan 0.000 0.492 375 N N 0.624 119.252 118.700 -0.121 0.000 2.573 375 N HA -0.069 4.673 4.740 0.002 0.000 0.187 375 N C 1.756 177.162 175.510 -0.173 0.000 1.107 375 N CA 0.892 53.858 53.050 -0.140 0.000 0.918 375 N CB -0.409 38.049 38.487 -0.048 0.000 0.966 375 N HN 0.382 nan 8.380 nan 0.000 0.448 376 A N 0.368 123.084 122.820 -0.173 0.000 2.119 376 A HA 0.039 4.360 4.320 0.002 0.000 0.217 376 A C 2.129 179.594 177.584 -0.199 0.000 1.153 376 A CA 0.403 52.352 52.037 -0.146 0.000 0.692 376 A CB -0.334 18.602 19.000 -0.107 0.000 0.799 376 A HN 0.213 nan 8.150 nan 0.000 0.458 377 L N -1.188 119.841 121.223 -0.322 0.000 2.291 377 L HA -0.067 4.274 4.340 0.002 0.000 0.214 377 L C 0.410 177.081 176.870 -0.332 0.000 1.120 377 L CA 0.873 55.486 54.840 -0.378 0.000 0.799 377 L CB -0.637 41.067 42.059 -0.592 0.000 0.925 377 L HN 0.478 nan 8.230 nan 0.000 0.446 378 E N 0.376 120.415 120.200 -0.270 0.000 2.416 378 E HA -0.195 4.156 4.350 0.002 0.000 0.249 378 E C -0.370 176.157 176.600 -0.121 0.000 1.124 378 E CA -0.034 56.274 56.400 -0.154 0.000 0.732 378 E CB -1.723 27.929 29.700 -0.079 0.000 1.286 378 E HN 0.421 nan 8.360 nan 0.000 0.394 379 L N 0.950 122.034 121.223 -0.231 0.000 2.418 379 L HA 0.317 4.659 4.340 0.002 0.000 0.265 379 L C 0.903 177.735 176.870 -0.064 0.000 1.143 379 L CA -0.298 54.444 54.840 -0.164 0.000 0.809 379 L CB 0.368 42.244 42.059 -0.304 0.000 1.124 379 L HN 0.116 nan 8.230 nan 0.000 0.456 380 D N -1.440 118.945 120.400 -0.025 0.000 2.506 380 D HA 0.171 4.812 4.640 0.002 0.000 0.254 380 D C 0.232 176.470 176.300 -0.103 0.000 1.089 380 D CA -0.660 53.313 54.000 -0.045 0.000 1.050 380 D CB 0.670 41.438 40.800 -0.053 0.000 1.221 380 D HN 0.336 nan 8.370 nan 0.000 0.589 381 D N -0.431 119.923 120.400 -0.076 0.000 2.104 381 D HA -0.204 4.437 4.640 0.002 0.000 0.194 381 D C 2.040 178.037 176.300 -0.505 0.000 0.994 381 D CA 2.280 56.193 54.000 -0.144 0.000 0.830 381 D CB -0.393 40.588 40.800 0.301 0.000 0.959 381 D HN 0.506 nan 8.370 nan 0.000 0.452 382 S N 0.897 116.114 115.700 -0.805 0.000 2.400 382 S HA -0.179 4.293 4.470 0.002 0.000 0.232 382 S C 1.505 175.845 174.600 -0.434 0.000 1.025 382 S CA 1.210 58.760 58.200 -1.083 0.000 0.993 382 S CB -0.144 62.348 63.200 -1.181 0.000 0.808 382 S HN 0.111 nan 8.310 nan 0.000 0.478 383 D N 1.979 122.215 120.400 -0.272 0.000 2.091 383 D HA 0.041 4.682 4.640 0.002 0.000 0.199 383 D C 2.103 178.368 176.300 -0.057 0.000 0.980 383 D CA 1.098 55.036 54.000 -0.102 0.000 0.831 383 D CB -0.497 40.278 40.800 -0.042 0.000 0.987 383 D HN 0.378 nan 8.370 nan 0.000 0.460 384 L N 1.095 122.251 121.223 -0.112 0.000 2.129 384 L HA -0.194 4.147 4.340 0.002 0.000 0.212 384 L C 2.584 179.425 176.870 -0.047 0.000 1.087 384 L CA 1.035 55.869 54.840 -0.009 0.000 0.757 384 L CB -0.421 41.614 42.059 -0.041 0.000 0.896 384 L HN -0.021 nan 8.230 nan 0.000 0.434 385 A N 0.387 123.013 122.820 -0.323 0.000 1.902 385 A HA -0.165 4.157 4.320 0.002 0.000 0.217 385 A C 2.176 179.870 177.584 0.183 0.000 1.181 385 A CA 1.589 53.540 52.037 -0.144 0.000 0.623 385 A CB -0.578 18.323 19.000 -0.165 0.000 0.818 385 A HN 0.397 nan 8.150 nan 0.000 0.443 386 I N -2.096 118.561 120.570 0.145 0.000 2.439 386 I HA -0.134 4.037 4.170 0.002 0.000 0.251 386 I C 2.301 178.550 176.117 0.220 0.000 1.139 386 I CA 1.019 62.435 61.300 0.193 0.000 1.438 386 I CB -0.335 37.763 38.000 0.163 0.000 1.085 386 I HN 0.385 nan 8.210 nan 0.000 0.427 387 F N 2.721 122.726 119.950 0.093 0.000 2.134 387 F HA -0.172 4.356 4.527 0.003 0.000 0.299 387 F C 2.255 178.121 175.800 0.111 0.000 1.097 387 F CA 1.598 59.658 58.000 0.101 0.000 1.264 387 F CB -0.252 38.808 39.000 0.100 0.000 1.001 387 F HN 0.024 nan 8.300 nan 0.000 0.479 388 I N -1.612 118.955 120.570 -0.005 0.000 2.928 388 I HA 0.090 4.261 4.170 0.002 0.000 0.266 388 I C 2.099 178.237 176.117 0.035 0.000 1.234 388 I CA 1.117 62.373 61.300 -0.073 0.000 1.483 388 I CB -1.116 36.914 38.000 0.050 0.000 1.097 388 I HN 0.090 nan 8.210 nan 0.000 0.455 389 A N 1.474 124.375 122.820 0.135 0.000 1.970 389 A HA 0.029 4.350 4.320 0.002 0.000 0.216 389 A C 2.350 179.948 177.584 0.024 0.000 1.170 389 A CA 1.406 53.521 52.037 0.130 0.000 0.645 389 A CB -0.702 18.397 19.000 0.165 0.000 0.816 389 A HN 0.315 nan 8.150 nan 0.000 0.447 390 V N 0.175 120.073 119.914 -0.025 0.000 2.453 390 V HA -0.185 3.936 4.120 0.002 0.000 0.247 390 V C 2.357 178.381 176.094 -0.116 0.000 1.048 390 V CA 1.602 63.874 62.300 -0.048 0.000 1.049 390 V CB -0.586 31.218 31.823 -0.032 0.000 0.672 390 V HN 0.550 nan 8.190 nan 0.000 0.457 391 I N -0.154 120.270 120.570 -0.243 0.000 2.226 391 I HA -0.263 3.908 4.170 0.002 0.000 0.245 391 I C 2.258 178.321 176.117 -0.091 0.000 1.100 391 I CA 1.849 63.015 61.300 -0.224 0.000 1.374 391 I CB -0.268 37.538 38.000 -0.323 0.000 1.057 391 I HN 0.247 nan 8.210 nan 0.000 0.413 392 I N 0.158 120.693 120.570 -0.058 0.000 2.202 392 I HA -0.222 3.949 4.170 0.002 0.000 0.242 392 I C 1.162 177.295 176.117 0.027 0.000 1.091 392 I CA 0.838 62.127 61.300 -0.018 0.000 1.368 392 I CB -0.161 37.801 38.000 -0.063 0.000 1.058 392 I HN 0.131 nan 8.210 nan 0.000 0.410 393 L N 2.010 123.250 121.223 0.028 0.000 2.672 393 L HA 0.139 4.480 4.340 0.002 0.000 0.238 393 L C 0.115 177.008 176.870 0.037 0.000 1.392 393 L CA 0.614 55.493 54.840 0.065 0.000 1.238 393 L CB -1.238 40.866 42.059 0.076 0.000 1.548 393 L HN 0.070 nan 8.230 nan 0.000 0.423 394 S N 0.237 115.951 115.700 0.023 0.000 2.410 394 S HA 0.303 4.774 4.470 0.002 0.000 0.304 394 S C 1.393 175.992 174.600 -0.003 0.000 1.095 394 S CA -0.430 57.772 58.200 0.002 0.000 1.089 394 S CB 1.414 64.604 63.200 -0.016 0.000 0.968 394 S HN 0.623 nan 8.310 nan 0.000 0.480 395 G N 1.951 110.751 108.800 0.000 0.000 2.916 395 G HA2 -0.060 3.901 3.960 0.002 0.000 0.205 395 G HA3 -0.060 3.901 3.960 0.002 0.000 0.205 395 G C 0.546 175.429 174.900 -0.029 0.000 1.163 395 G CA 0.016 45.112 45.100 -0.008 0.000 0.821 395 G HN 0.792 nan 8.290 nan 0.000 0.515 396 D N -0.400 119.973 120.400 -0.046 0.000 2.696 396 D HA 0.090 4.732 4.640 0.002 0.000 0.269 396 D C 0.106 176.330 176.300 -0.126 0.000 1.319 396 D CA -0.555 53.405 54.000 -0.067 0.000 0.826 396 D CB 0.383 41.155 40.800 -0.047 0.000 1.086 396 D HN -0.056 nan 8.370 nan 0.000 0.481 397 R N 1.219 121.621 120.500 -0.164 0.000 2.410 397 R HA 0.352 4.694 4.340 0.002 0.000 0.288 397 R C -2.492 173.590 176.300 -0.363 0.000 1.051 397 R CA -1.905 53.990 56.100 -0.341 0.000 1.021 397 R CB 0.075 30.187 30.300 -0.313 0.000 1.032 397 R HN 0.028 nan 8.270 nan 0.000 0.481 398 P HA 0.021 nan 4.420 nan 0.000 0.257 398 P C 0.505 177.707 177.300 -0.163 0.000 1.189 398 P CA 0.953 63.867 63.100 -0.310 0.000 0.780 398 P CB 0.215 31.741 31.700 -0.290 0.000 0.772 399 G N 2.565 111.318 108.800 -0.079 0.000 2.144 399 G HA2 -0.224 3.738 3.960 0.002 0.000 0.218 399 G HA3 -0.224 3.738 3.960 0.002 0.000 0.218 399 G C -0.038 174.850 174.900 -0.021 0.000 0.988 399 G CA -0.675 44.411 45.100 -0.024 0.000 0.659 399 G HN 0.449 nan 8.290 nan 0.000 0.522 400 L N 1.092 122.290 121.223 -0.043 0.000 2.477 400 L HA 0.289 4.631 4.340 0.002 0.000 0.272 400 L C 2.117 178.975 176.870 -0.021 0.000 1.157 400 L CA -0.520 54.303 54.840 -0.028 0.000 0.889 400 L CB 0.593 42.631 42.059 -0.036 0.000 1.158 400 L HN 0.165 nan 8.230 nan 0.000 0.473 401 L N 2.842 124.056 121.223 -0.015 0.000 1.993 401 L HA -0.057 4.285 4.340 0.002 0.000 0.206 401 L C 1.150 178.010 176.870 -0.016 0.000 1.074 401 L CA 1.050 55.881 54.840 -0.014 0.000 0.746 401 L CB -0.228 41.822 42.059 -0.014 0.000 0.896 401 L HN 0.635 nan 8.230 nan 0.000 0.435 402 N N 0.080 118.768 118.700 -0.019 0.000 2.949 402 N HA 0.141 4.882 4.740 0.002 0.000 0.243 402 N C 0.667 176.168 175.510 -0.015 0.000 1.113 402 N CA -0.023 53.016 53.050 -0.018 0.000 0.980 402 N CB 1.399 39.872 38.487 -0.023 0.000 1.256 402 N HN -0.101 nan 8.380 nan 0.000 0.508 403 V N 2.376 122.283 119.914 -0.013 0.000 2.358 403 V HA -0.182 3.939 4.120 0.002 0.000 0.246 403 V C 2.560 178.652 176.094 -0.003 0.000 1.047 403 V CA 1.336 63.630 62.300 -0.009 0.000 1.035 403 V CB -0.275 31.541 31.823 -0.012 0.000 0.658 403 V HN 0.575 nan 8.190 nan 0.000 0.452 404 K N 0.530 120.928 120.400 -0.003 0.000 2.044 404 K HA -0.182 4.139 4.320 0.002 0.000 0.210 404 K C 0.102 176.705 176.600 0.004 0.000 1.049 404 K CA 2.235 58.522 56.287 0.001 0.000 0.927 404 K CB -1.401 31.099 32.500 -0.000 0.000 0.713 404 K HN 0.433 nan 8.250 nan 0.000 0.443 405 P HA -0.152 nan 4.420 nan 0.000 0.218 405 P C 1.709 179.015 177.300 0.011 0.000 1.148 405 P CA 1.312 64.412 63.100 0.001 0.000 0.822 405 P CB -0.112 31.581 31.700 -0.011 0.000 0.784 406 I N 0.508 121.086 120.570 0.013 0.000 2.163 406 I HA -0.198 3.973 4.170 0.002 0.000 0.240 406 I C 2.537 178.675 176.117 0.035 0.000 1.081 406 I CA 1.511 62.829 61.300 0.031 0.000 1.353 406 I CB -0.787 37.230 38.000 0.028 0.000 1.054 406 I HN -0.039 nan 8.210 nan 0.000 0.407 407 E N 0.759 120.974 120.200 0.025 0.000 2.160 407 E HA -0.258 4.093 4.350 0.002 0.000 0.195 407 E C 1.533 178.153 176.600 0.033 0.000 0.991 407 E CA 1.423 57.840 56.400 0.028 0.000 0.810 407 E CB -0.206 29.506 29.700 0.020 0.000 0.742 407 E HN 0.471 nan 8.360 nan 0.000 0.466 408 D N 0.510 120.927 120.400 0.028 0.000 2.178 408 D HA -0.096 4.545 4.640 0.002 0.000 0.201 408 D C 1.741 178.062 176.300 0.036 0.000 0.980 408 D CA 0.800 54.817 54.000 0.028 0.000 0.842 408 D CB 0.055 40.867 40.800 0.020 0.000 0.948 408 D HN 0.169 nan 8.370 nan 0.000 0.472 409 I N -0.027 120.568 120.570 0.042 0.000 2.406 409 I HA -0.166 4.005 4.170 0.002 0.000 0.249 409 I C 2.352 178.505 176.117 0.061 0.000 1.122 409 I CA 0.611 61.943 61.300 0.053 0.000 1.431 409 I CB -0.142 37.898 38.000 0.068 0.000 1.087 409 I HN -0.004 nan 8.210 nan 0.000 0.424 410 Q N 1.137 120.973 119.800 0.059 0.000 2.167 410 Q HA -0.279 4.063 4.340 0.002 0.000 0.202 410 Q C 1.743 177.787 176.000 0.075 0.000 0.970 410 Q CA 2.109 57.951 55.803 0.064 0.000 0.855 410 Q CB -0.013 28.757 28.738 0.054 0.000 0.911 410 Q HN 0.466 nan 8.270 nan 0.000 0.438 411 D N 0.165 120.604 120.400 0.065 0.000 2.106 411 D HA -0.232 4.409 4.640 0.002 0.000 0.191 411 D C 1.716 178.058 176.300 0.070 0.000 0.997 411 D CA 1.756 55.797 54.000 0.068 0.000 0.834 411 D CB -0.278 40.552 40.800 0.050 0.000 0.956 411 D HN 0.240 nan 8.370 nan 0.000 0.448 412 N N -0.644 118.091 118.700 0.059 0.000 2.069 412 N HA -0.103 4.638 4.740 0.002 0.000 0.191 412 N C 1.917 177.470 175.510 0.073 0.000 1.031 412 N CA 0.979 54.062 53.050 0.056 0.000 0.852 412 N CB -0.309 38.206 38.487 0.048 0.000 1.018 412 N HN 0.271 nan 8.380 nan 0.000 0.423 413 L N 0.113 121.387 121.223 0.085 0.000 1.989 413 L HA -0.198 4.143 4.340 0.002 0.000 0.211 413 L C 2.266 179.219 176.870 0.138 0.000 1.071 413 L CA 1.024 55.927 54.840 0.106 0.000 0.749 413 L CB -0.594 41.525 42.059 0.100 0.000 0.890 413 L HN 0.225 nan 8.230 nan 0.000 0.431 414 L N -0.842 120.474 121.223 0.156 0.000 2.079 414 L HA -0.276 4.065 4.340 0.002 0.000 0.210 414 L C 2.702 179.673 176.870 0.168 0.000 1.081 414 L CA 1.309 56.297 54.840 0.246 0.000 0.752 414 L CB -0.484 41.731 42.059 0.260 0.000 0.896 414 L HN 0.374 nan 8.230 nan 0.000 0.433 415 Q N -0.735 119.116 119.800 0.085 0.000 2.170 415 Q HA -0.183 4.159 4.340 0.002 0.000 0.203 415 Q C 2.341 178.344 176.000 0.005 0.000 0.976 415 Q CA 1.422 57.232 55.803 0.012 0.000 0.858 415 Q CB -0.067 28.681 28.738 0.017 0.000 0.907 415 Q HN 0.589 nan 8.270 nan 0.000 0.433 416 A N 0.312 123.165 122.820 0.055 0.000 1.897 416 A HA -0.131 4.190 4.320 0.002 0.000 0.215 416 A C 1.906 179.532 177.584 0.070 0.000 1.181 416 A CA 0.785 52.857 52.037 0.059 0.000 0.620 416 A CB -0.473 18.578 19.000 0.086 0.000 0.821 416 A HN 0.362 nan 8.150 nan 0.000 0.443 417 L N 0.269 121.573 121.223 0.135 0.000 2.093 417 L HA -0.113 4.229 4.340 0.002 0.000 0.208 417 L C 2.215 179.167 176.870 0.137 0.000 1.085 417 L CA 2.568 57.531 54.840 0.205 0.000 0.755 417 L CB -0.571 41.710 42.059 0.371 0.000 0.904 417 L HN 0.620 nan 8.230 nan 0.000 0.435 418 E N -1.032 119.113 120.200 -0.090 0.000 2.072 418 E HA -0.243 4.109 4.350 0.002 0.000 0.191 418 E C 2.126 178.585 176.600 -0.234 0.000 0.985 418 E CA 1.288 57.371 56.400 -0.527 0.000 0.801 418 E CB -0.156 29.008 29.700 -0.893 0.000 0.750 418 E HN 0.414 nan 8.360 nan 0.000 0.452 419 L N 1.082 122.230 121.223 -0.125 0.000 2.095 419 L HA -0.111 4.230 4.340 0.002 0.000 0.204 419 L C 2.380 179.231 176.870 -0.031 0.000 1.080 419 L CA 1.708 56.504 54.840 -0.073 0.000 0.759 419 L CB -0.727 41.304 42.059 -0.047 0.000 0.914 419 L HN 0.135 nan 8.230 nan 0.000 0.439 420 Q N -0.033 119.765 119.800 -0.004 0.000 2.045 420 Q HA -0.220 4.121 4.340 0.002 0.000 0.206 420 Q C 2.116 178.134 176.000 0.030 0.000 0.991 420 Q CA 2.415 58.224 55.803 0.010 0.000 0.851 420 Q CB -0.669 28.087 28.738 0.030 0.000 0.911 420 Q HN 0.605 nan 8.270 nan 0.000 0.418 421 L N 0.027 121.291 121.223 0.069 0.000 2.093 421 L HA -0.139 4.202 4.340 0.002 0.000 0.208 421 L C 2.597 179.532 176.870 0.108 0.000 1.085 421 L CA 1.600 56.522 54.840 0.137 0.000 0.755 421 L CB -0.518 41.624 42.059 0.138 0.000 0.904 421 L HN 0.279 nan 8.230 nan 0.000 0.435 422 K N 0.685 121.103 120.400 0.030 0.000 2.097 422 K HA -0.138 4.184 4.320 0.002 0.000 0.205 422 K C 2.078 178.678 176.600 -0.001 0.000 1.050 422 K CA 1.089 57.382 56.287 0.009 0.000 0.938 422 K CB 0.065 32.545 32.500 -0.032 0.000 0.718 422 K HN 0.255 nan 8.250 nan 0.000 0.442 423 L N 0.483 121.697 121.223 -0.016 0.000 2.179 423 L HA -0.061 4.281 4.340 0.002 0.000 0.208 423 L C 2.084 178.911 176.870 -0.072 0.000 1.096 423 L CA 0.722 55.540 54.840 -0.037 0.000 0.779 423 L CB -0.271 41.766 42.059 -0.036 0.000 0.922 423 L HN 0.224 nan 8.230 nan 0.000 0.443 424 N N -1.100 117.544 118.700 -0.094 0.000 2.395 424 N HA -0.075 4.666 4.740 0.002 0.000 0.175 424 N C 0.606 175.833 175.510 -0.471 0.000 1.029 424 N CA 0.790 53.681 53.050 -0.265 0.000 0.897 424 N CB 0.354 38.676 38.487 -0.273 0.000 0.991 424 N HN 0.251 nan 8.380 nan 0.000 0.441 425 H N -0.514 118.528 119.070 -0.048 0.000 2.471 425 H HA 0.226 4.785 4.556 0.006 0.000 0.234 425 H C -1.748 173.559 175.328 -0.035 0.000 1.388 425 H CA -1.273 54.748 56.048 -0.046 0.000 1.198 425 H CB 1.182 30.911 29.762 -0.054 0.000 1.714 425 H HN 0.292 nan 8.280 nan 0.000 0.536 426 P HA -0.201 nan 4.420 nan 0.000 0.216 426 P C 0.982 178.294 177.300 0.020 0.000 1.157 426 P CA 1.321 64.428 63.100 0.013 0.000 0.880 426 P CB 0.585 32.277 31.700 -0.012 0.000 0.791 427 E N -0.590 119.623 120.200 0.021 0.000 2.502 427 E HA 0.063 4.414 4.350 0.002 0.000 0.194 427 E C 0.539 177.151 176.600 0.020 0.000 1.062 427 E CA 0.088 56.497 56.400 0.015 0.000 0.867 427 E CB -0.395 29.309 29.700 0.007 0.000 0.888 427 E HN 0.035 nan 8.360 nan 0.000 0.510 428 S N 0.341 116.064 115.700 0.038 0.000 2.464 428 S HA 0.195 4.666 4.470 0.002 0.000 0.313 428 S C -0.301 174.303 174.600 0.007 0.000 1.078 428 S CA -0.473 57.737 58.200 0.016 0.000 1.096 428 S CB 0.334 63.542 63.200 0.014 0.000 1.032 428 S HN 0.106 nan 8.310 nan 0.000 0.498 429 S N 4.019 119.719 115.700 0.000 0.000 2.516 429 S HA 0.085 4.557 4.470 0.002 0.000 0.282 429 S C 0.493 175.097 174.600 0.007 0.000 1.286 429 S CA 0.143 58.347 58.200 0.005 0.000 1.066 429 S CB -0.036 63.165 63.200 0.003 0.000 0.884 429 S HN 0.805 nan 8.310 nan 0.000 0.491 430 Q N 1.728 121.545 119.800 0.028 0.000 2.457 430 Q HA -0.210 4.131 4.340 0.002 0.000 0.283 430 Q C 0.516 176.537 176.000 0.036 0.000 1.234 430 Q CA 0.636 56.469 55.803 0.049 0.000 0.877 430 Q CB -2.015 26.745 28.738 0.036 0.000 1.250 430 Q HN 0.801 nan 8.270 nan 0.000 0.481 431 L N -0.770 120.466 121.223 0.021 0.000 2.017 431 L HA -0.094 4.247 4.340 0.002 0.000 0.208 431 L C 1.874 178.753 176.870 0.014 0.000 1.073 431 L CA 2.219 57.035 54.840 -0.041 0.000 0.745 431 L CB -0.539 41.457 42.059 -0.105 0.000 0.894 431 L HN 0.363 nan 8.230 nan 0.000 0.432 432 F N 0.627 120.542 119.950 -0.057 0.000 2.043 432 F HA -0.351 4.176 4.527 -0.000 0.000 0.297 432 F C 2.332 178.130 175.800 -0.005 0.000 1.118 432 F CA 2.107 60.094 58.000 -0.022 0.000 1.202 432 F CB -0.955 38.047 39.000 0.004 0.000 0.965 432 F HN 0.182 nan 8.300 nan 0.000 0.482 433 A N 0.045 122.862 122.820 -0.006 0.000 1.877 433 A HA -0.210 4.111 4.320 0.002 0.000 0.216 433 A C 2.286 179.814 177.584 -0.094 0.000 1.186 433 A CA 1.906 53.891 52.037 -0.088 0.000 0.620 433 A CB -0.743 18.271 19.000 0.024 0.000 0.822 433 A HN 0.483 nan 8.150 nan 0.000 0.443 434 K N -0.924 119.438 120.400 -0.063 0.000 2.032 434 K HA -0.164 4.158 4.320 0.002 0.000 0.209 434 K C 1.968 178.518 176.600 -0.084 0.000 1.048 434 K CA 1.497 57.745 56.287 -0.065 0.000 0.927 434 K CB -0.461 31.993 32.500 -0.078 0.000 0.712 434 K HN 0.408 nan 8.250 nan 0.000 0.441 435 L N 1.653 122.788 121.223 -0.147 0.000 1.994 435 L HA -0.154 4.187 4.340 0.002 0.000 0.208 435 L C 1.976 178.796 176.870 -0.085 0.000 1.071 435 L CA 1.545 56.269 54.840 -0.194 0.000 0.745 435 L CB -0.523 41.354 42.059 -0.304 0.000 0.892 435 L HN 0.126 nan 8.230 nan 0.000 0.431 436 L N -0.718 120.433 121.223 -0.121 0.000 2.187 436 L HA -0.260 4.082 4.340 0.002 0.000 0.213 436 L C 2.638 179.531 176.870 0.037 0.000 1.100 436 L CA 1.236 56.058 54.840 -0.030 0.000 0.765 436 L CB -0.633 41.285 42.059 -0.234 0.000 0.904 436 L HN 0.478 nan 8.230 nan 0.000 0.437 437 Q N -0.334 119.473 119.800 0.012 0.000 2.167 437 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 437 Q C 2.031 178.090 176.000 0.098 0.000 0.970 437 Q CA 0.806 56.634 55.803 0.042 0.000 0.855 437 Q CB -0.023 28.730 28.738 0.025 0.000 0.911 437 Q HN 0.362 nan 8.270 nan 0.000 0.438 438 K N 0.637 121.129 120.400 0.154 0.000 2.280 438 K HA -0.060 4.262 4.320 0.002 0.000 0.202 438 K C 1.763 178.486 176.600 0.205 0.000 1.047 438 K CA 0.896 57.332 56.287 0.248 0.000 0.942 438 K CB -0.148 32.602 32.500 0.416 0.000 0.739 438 K HN 0.345 nan 8.250 nan 0.000 0.457 439 M N 0.263 119.987 119.600 0.207 0.000 2.446 439 M HA -0.125 4.357 4.480 0.002 0.000 0.263 439 M C 1.639 177.974 176.300 0.057 0.000 1.066 439 M CA 1.178 56.562 55.300 0.139 0.000 1.087 439 M CB -0.377 32.298 32.600 0.123 0.000 1.406 439 M HN 0.042 nan 8.290 nan 0.000 0.459 440 T N -0.131 114.460 114.554 0.062 0.000 2.732 440 T HA -0.107 4.244 4.350 0.002 0.000 0.261 440 T C 1.386 176.093 174.700 0.012 0.000 1.040 440 T CA 1.097 63.218 62.100 0.035 0.000 1.145 440 T CB -0.259 68.635 68.868 0.043 0.000 0.866 440 T HN 0.400 nan 8.240 nan 0.000 0.427 441 D N 1.251 121.667 120.400 0.026 0.000 2.149 441 D HA -0.055 4.586 4.640 0.002 0.000 0.198 441 D C 2.175 178.364 176.300 -0.185 0.000 0.990 441 D CA 0.865 54.855 54.000 -0.017 0.000 0.839 441 D CB -0.134 40.737 40.800 0.118 0.000 0.948 441 D HN 0.308 nan 8.370 nan 0.000 0.460 442 L N 0.807 121.885 121.223 -0.241 0.000 1.994 442 L HA -0.182 4.159 4.340 0.002 0.000 0.208 442 L C 2.732 179.520 176.870 -0.136 0.000 1.071 442 L CA 1.030 55.680 54.840 -0.316 0.000 0.745 442 L CB -0.408 41.527 42.059 -0.206 0.000 0.892 442 L HN -0.057 nan 8.230 nan 0.000 0.431 443 R N -0.084 120.385 120.500 -0.052 0.000 2.112 443 R HA -0.207 4.134 4.340 0.002 0.000 0.242 443 R C 2.204 178.501 176.300 -0.005 0.000 1.137 443 R CA 1.366 57.466 56.100 0.000 0.000 0.944 443 R CB -0.865 29.444 30.300 0.015 0.000 0.857 443 R HN 0.454 nan 8.270 nan 0.000 0.435 444 Q N 0.402 120.186 119.800 -0.028 0.000 2.077 444 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 444 Q C 2.116 178.090 176.000 -0.044 0.000 0.989 444 Q CA 1.295 57.084 55.803 -0.024 0.000 0.853 444 Q CB -0.189 28.535 28.738 -0.023 0.000 0.907 444 Q HN 0.259 nan 8.270 nan 0.000 0.418 445 I N 0.133 120.631 120.570 -0.120 0.000 2.208 445 I HA -0.235 3.937 4.170 0.002 0.000 0.245 445 I C 2.521 178.579 176.117 -0.098 0.000 1.097 445 I CA 0.917 62.098 61.300 -0.199 0.000 1.363 445 I CB -1.629 36.104 38.000 -0.444 0.000 1.051 445 I HN -0.002 nan 8.210 nan 0.000 0.413 446 V N 0.874 120.802 119.914 0.024 0.000 2.343 446 V HA -0.267 3.854 4.120 0.002 0.000 0.247 446 V C 2.578 178.780 176.094 0.180 0.000 1.051 446 V CA 2.312 64.734 62.300 0.202 0.000 1.036 446 V CB -1.219 30.727 31.823 0.204 0.000 0.654 446 V HN 0.446 nan 8.190 nan 0.000 0.451 447 T N -0.359 114.254 114.554 0.098 0.000 2.643 447 T HA -0.241 4.110 4.350 0.002 0.000 0.264 447 T C 1.825 176.563 174.700 0.063 0.000 1.045 447 T CA 1.800 63.945 62.100 0.075 0.000 1.155 447 T CB -0.355 68.540 68.868 0.045 0.000 0.863 447 T HN 0.544 nan 8.240 nan 0.000 0.420 448 E N -0.133 120.095 120.200 0.048 0.000 2.147 448 E HA -0.266 4.085 4.350 0.002 0.000 0.199 448 E C 2.095 178.730 176.600 0.058 0.000 1.005 448 E CA 1.555 57.977 56.400 0.036 0.000 0.810 448 E CB -0.199 29.517 29.700 0.026 0.000 0.736 448 E HN 0.578 nan 8.360 nan 0.000 0.460 449 H N -0.092 118.992 119.070 0.023 0.000 2.321 449 H HA -0.094 4.464 4.556 0.003 0.000 0.300 449 H C 1.956 177.272 175.328 -0.019 0.000 1.087 449 H CA 1.720 57.804 56.048 0.061 0.000 1.319 449 H CB -0.106 29.765 29.762 0.182 0.000 1.379 449 H HN -0.041 nan 8.280 nan 0.000 0.501 450 V N 0.793 120.713 119.914 0.010 0.000 2.332 450 V HA -0.327 3.795 4.120 0.002 0.000 0.248 450 V C 2.319 178.304 176.094 -0.181 0.000 1.055 450 V CA 2.213 64.422 62.300 -0.151 0.000 1.038 450 V CB -0.629 31.178 31.823 -0.026 0.000 0.651 450 V HN 0.529 nan 8.190 nan 0.000 0.450 451 Q N -0.661 119.073 119.800 -0.110 0.000 1.917 451 Q HA -0.240 4.101 4.340 0.002 0.000 0.205 451 Q C 2.344 178.245 176.000 -0.166 0.000 0.988 451 Q CA 2.077 57.813 55.803 -0.112 0.000 0.851 451 Q CB -0.533 28.164 28.738 -0.069 0.000 0.916 451 Q HN 0.502 nan 8.270 nan 0.000 0.424 452 L N 0.736 121.856 121.223 -0.172 0.000 2.064 452 L HA -0.243 4.099 4.340 0.002 0.000 0.216 452 L C 2.157 178.844 176.870 -0.305 0.000 1.077 452 L CA 1.571 56.281 54.840 -0.217 0.000 0.766 452 L CB -0.618 41.334 42.059 -0.178 0.000 0.890 452 L HN 0.243 nan 8.230 nan 0.000 0.435 453 L N -0.998 119.996 121.223 -0.383 0.000 2.079 453 L HA -0.232 4.110 4.340 0.002 0.000 0.210 453 L C 2.419 179.118 176.870 -0.285 0.000 1.081 453 L CA 1.631 56.236 54.840 -0.393 0.000 0.752 453 L CB -0.554 41.177 42.059 -0.546 0.000 0.896 453 L HN 0.383 nan 8.230 nan 0.000 0.433 454 Q N -1.720 117.934 119.800 -0.244 0.000 2.311 454 Q HA -0.009 4.332 4.340 0.002 0.000 0.203 454 Q C 2.157 178.061 176.000 -0.160 0.000 0.954 454 Q CA 0.842 56.539 55.803 -0.176 0.000 0.885 454 Q CB -0.065 28.588 28.738 -0.141 0.000 0.963 454 Q HN 0.358 nan 8.270 nan 0.000 0.471 455 V N -0.300 119.500 119.914 -0.189 0.000 2.346 455 V HA -0.180 3.941 4.120 0.002 0.000 0.244 455 V C 1.746 177.707 176.094 -0.222 0.000 1.037 455 V CA 0.987 63.175 62.300 -0.186 0.000 1.029 455 V CB -0.309 31.397 31.823 -0.195 0.000 0.663 455 V HN 0.247 nan 8.190 nan 0.000 0.454 456 I N 0.384 120.773 120.570 -0.302 0.000 2.194 456 I HA -0.284 3.887 4.170 0.002 0.000 0.246 456 I C 2.440 178.439 176.117 -0.198 0.000 1.093 456 I CA 1.732 62.821 61.300 -0.351 0.000 1.355 456 I CB -0.598 37.109 38.000 -0.488 0.000 1.046 456 I HN 0.263 nan 8.210 nan 0.000 0.413 457 K N 0.802 121.110 120.400 -0.154 0.000 2.089 457 K HA -0.267 4.054 4.320 0.002 0.000 0.210 457 K C 2.030 178.586 176.600 -0.074 0.000 1.048 457 K CA 1.797 58.030 56.287 -0.091 0.000 0.926 457 K CB -0.020 32.430 32.500 -0.084 0.000 0.714 457 K HN 0.310 nan 8.250 nan 0.000 0.448 458 K N -0.653 119.694 120.400 -0.088 0.000 2.137 458 K HA -0.042 4.279 4.320 0.002 0.000 0.202 458 K C 2.081 178.641 176.600 -0.067 0.000 1.052 458 K CA 1.547 57.792 56.287 -0.070 0.000 0.961 458 K CB 0.042 32.499 32.500 -0.071 0.000 0.741 458 K HN 0.346 nan 8.250 nan 0.000 0.452 459 T N -0.690 113.808 114.554 -0.092 0.000 3.113 459 T HA 0.045 4.396 4.350 0.002 0.000 0.256 459 T C 0.522 175.187 174.700 -0.058 0.000 1.131 459 T CA 0.383 62.435 62.100 -0.081 0.000 1.074 459 T CB 0.193 68.993 68.868 -0.114 0.000 0.944 459 T HN -0.077 nan 8.240 nan 0.000 0.516 460 E N 1.880 122.046 120.200 -0.055 0.000 3.935 460 E HA 0.164 4.516 4.350 0.002 0.000 0.226 460 E C 0.726 177.322 176.600 -0.007 0.000 1.220 460 E CA -0.036 56.355 56.400 -0.014 0.000 1.226 460 E CB 0.587 30.292 29.700 0.009 0.000 1.237 460 E HN 0.616 nan 8.360 nan 0.000 0.417 461 T N -2.150 112.398 114.554 -0.010 0.000 3.098 461 T HA -0.130 4.221 4.350 0.002 0.000 0.266 461 T C 0.946 175.649 174.700 0.007 0.000 1.145 461 T CA 0.834 62.931 62.100 -0.005 0.000 1.092 461 T CB -0.058 68.804 68.868 -0.009 0.000 0.908 461 T HN 0.156 nan 8.240 nan 0.000 0.526 462 D N -0.227 120.181 120.400 0.013 0.000 2.342 462 D HA 0.149 4.790 4.640 0.002 0.000 0.221 462 D C 0.455 176.773 176.300 0.030 0.000 1.101 462 D CA -0.368 53.643 54.000 0.018 0.000 0.837 462 D CB -0.081 40.728 40.800 0.016 0.000 0.938 462 D HN 0.401 nan 8.370 nan 0.000 0.508 463 M N 0.844 120.468 119.600 0.040 0.000 2.363 463 M HA 0.288 4.770 4.480 0.002 0.000 0.343 463 M C -0.254 176.088 176.300 0.070 0.000 1.165 463 M CA -0.381 54.958 55.300 0.066 0.000 1.046 463 M CB 2.006 34.660 32.600 0.091 0.000 1.648 463 M HN -0.245 nan 8.290 nan 0.000 0.452 464 S N 2.912 118.661 115.700 0.082 0.000 2.625 464 S HA 0.661 5.132 4.470 0.002 0.000 0.262 464 S C -1.019 173.650 174.600 0.115 0.000 1.223 464 S CA -0.585 57.661 58.200 0.078 0.000 0.993 464 S CB 0.856 64.094 63.200 0.063 0.000 1.051 464 S HN 0.668 nan 8.310 nan 0.000 0.562 465 L N 1.763 123.051 121.223 0.108 0.000 2.847 465 L HA 0.219 4.561 4.340 0.002 0.000 0.261 465 L C -1.136 175.819 176.870 0.143 0.000 0.926 465 L CA -0.271 54.659 54.840 0.151 0.000 1.010 465 L CB 1.330 43.471 42.059 0.136 0.000 1.538 465 L HN 0.795 nan 8.230 nan 0.000 0.465 466 H N 6.749 125.879 119.070 0.099 0.000 2.964 466 H HA 0.155 4.713 4.556 0.003 0.000 0.328 466 H C -1.602 173.773 175.328 0.078 0.000 1.030 466 H CA -0.461 55.637 56.048 0.083 0.000 1.445 466 H CB 1.521 31.333 29.762 0.084 0.000 1.449 466 H HN 0.409 nan 8.280 nan 0.000 0.581 467 P HA -0.222 nan 4.420 nan 0.000 0.216 467 P C 1.769 179.189 177.300 0.201 0.000 1.153 467 P CA 0.787 63.947 63.100 0.101 0.000 0.858 467 P CB 0.318 32.016 31.700 -0.003 0.000 0.789 468 L N -0.495 120.962 121.223 0.391 0.000 2.079 468 L HA -0.130 4.211 4.340 0.002 0.000 0.210 468 L C 2.550 179.479 176.870 0.098 0.000 1.081 468 L CA 1.671 56.630 54.840 0.198 0.000 0.752 468 L CB -1.520 40.606 42.059 0.111 0.000 0.896 468 L HN -0.150 nan 8.230 nan 0.000 0.433 469 L N -1.223 120.092 121.223 0.152 0.000 2.072 469 L HA -0.165 4.177 4.340 0.002 0.000 0.205 469 L C 2.659 179.639 176.870 0.184 0.000 1.079 469 L CA 1.065 55.983 54.840 0.130 0.000 0.752 469 L CB -0.591 41.619 42.059 0.252 0.000 0.906 469 L HN 0.363 nan 8.230 nan 0.000 0.436 470 Q N -0.178 119.749 119.800 0.211 0.000 2.135 470 Q HA -0.277 4.064 4.340 0.002 0.000 0.204 470 Q C 2.072 178.143 176.000 0.118 0.000 0.981 470 Q CA 1.700 57.621 55.803 0.197 0.000 0.856 470 Q CB -0.100 28.716 28.738 0.131 0.000 0.902 470 Q HN 0.352 nan 8.270 nan 0.000 0.425 471 E N 1.163 121.400 120.200 0.061 0.000 2.110 471 E HA -0.142 4.210 4.350 0.002 0.000 0.193 471 E C 1.630 178.193 176.600 -0.062 0.000 0.988 471 E CA 1.030 57.436 56.400 0.010 0.000 0.804 471 E CB -0.163 29.546 29.700 0.015 0.000 0.745 471 E HN 0.361 nan 8.360 nan 0.000 0.458 472 I N -0.494 119.986 120.570 -0.150 0.000 2.546 472 I HA -0.199 3.972 4.170 0.002 0.000 0.255 472 I C 1.171 177.030 176.117 -0.431 0.000 1.163 472 I CA 0.778 61.878 61.300 -0.333 0.000 1.457 472 I CB -0.120 37.609 38.000 -0.452 0.000 1.092 472 I HN 0.161 nan 8.210 nan 0.000 0.434 473 Y N 0.592 120.807 120.300 -0.141 0.000 2.490 473 Y HA 0.055 4.606 4.550 0.002 0.000 0.281 473 Y C 1.581 177.412 175.900 -0.115 0.000 1.174 473 Y CA -0.385 57.625 58.100 -0.149 0.000 1.295 473 Y CB -0.028 38.379 38.460 -0.090 0.000 1.062 473 Y HN -0.026 nan 8.280 nan 0.000 0.522 474 K N 0.000 120.414 120.400 0.024 0.000 2.780 474 K HA 0.000 4.321 4.320 0.002 0.000 0.191 474 K CA 0.000 56.296 56.287 0.015 0.000 0.838 474 K CB 0.000 32.504 32.500 0.007 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543