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 2q5s_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH 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 KKTETDMXLH 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 0.759 116.456 115.700 -0.004 0.000 2.374 208 S HA -0.186 4.286 4.470 0.004 0.000 0.227 208 S C 1.815 176.414 174.600 -0.001 0.000 1.037 208 S CA 2.043 60.239 58.200 -0.006 0.000 1.024 208 S CB 0.011 63.205 63.200 -0.010 0.000 0.861 208 S HN 0.646 nan 8.310 nan 0.000 0.456 209 A N 1.890 124.711 122.820 0.001 0.000 1.968 209 A HA -0.126 4.197 4.320 0.004 0.000 0.217 209 A C 1.679 179.269 177.584 0.011 0.000 1.169 209 A CA 1.755 53.795 52.037 0.005 0.000 0.638 209 A CB -0.567 18.435 19.000 0.004 0.000 0.812 209 A HN 0.669 nan 8.150 nan 0.000 0.446 210 D N -0.323 120.083 120.400 0.010 0.000 2.333 210 D HA 0.003 4.645 4.640 0.004 0.000 0.208 210 D C 1.556 177.868 176.300 0.020 0.000 0.984 210 D CA 0.237 54.245 54.000 0.014 0.000 0.873 210 D CB -0.440 40.364 40.800 0.007 0.000 0.935 210 D HN 0.428 nan 8.370 nan 0.000 0.521 211 L N -0.063 121.171 121.223 0.018 0.000 2.083 211 L HA -0.035 4.307 4.340 0.004 0.000 0.209 211 L C 2.574 179.464 176.870 0.033 0.000 1.083 211 L CA 1.050 55.904 54.840 0.024 0.000 0.752 211 L CB -0.315 41.750 42.059 0.010 0.000 0.899 211 L HN 0.020 nan 8.230 nan 0.000 0.433 212 R N -0.014 120.501 120.500 0.025 0.000 2.090 212 R HA -0.052 4.290 4.340 0.004 0.000 0.228 212 R C 2.465 178.794 176.300 0.048 0.000 1.110 212 R CA 1.151 57.267 56.100 0.028 0.000 0.973 212 R CB -0.418 29.889 30.300 0.013 0.000 0.869 212 R HN 0.309 nan 8.270 nan 0.000 0.440 213 A N 1.602 124.450 122.820 0.048 0.000 1.902 213 A HA -0.161 4.161 4.320 0.004 0.000 0.217 213 A C 2.102 179.747 177.584 0.102 0.000 1.181 213 A CA 1.037 53.114 52.037 0.066 0.000 0.623 213 A CB -0.457 18.568 19.000 0.042 0.000 0.818 213 A HN 0.213 nan 8.150 nan 0.000 0.443 214 L N -0.050 121.224 121.223 0.084 0.000 2.012 214 L HA -0.107 4.236 4.340 0.004 0.000 0.210 214 L C 2.679 179.655 176.870 0.177 0.000 1.073 214 L CA 2.346 57.256 54.840 0.117 0.000 0.748 214 L CB -0.999 41.109 42.059 0.081 0.000 0.891 214 L HN 0.352 nan 8.230 nan 0.000 0.431 215 A N -0.607 122.294 122.820 0.135 0.000 1.908 215 A HA -0.263 4.059 4.320 0.004 0.000 0.218 215 A C 2.466 180.155 177.584 0.176 0.000 1.181 215 A CA 2.068 54.191 52.037 0.143 0.000 0.627 215 A CB -0.700 18.352 19.000 0.088 0.000 0.818 215 A HN 0.493 nan 8.150 nan 0.000 0.445 216 K N -0.834 119.662 120.400 0.159 0.000 2.057 216 K HA -0.226 4.096 4.320 0.004 0.000 0.206 216 K C 1.965 178.708 176.600 0.238 0.000 1.050 216 K CA 1.956 58.352 56.287 0.181 0.000 0.935 216 K CB -0.423 32.154 32.500 0.127 0.000 0.715 216 K HN 0.707 nan 8.250 nan 0.000 0.439 217 H N 0.869 120.020 119.070 0.135 0.000 2.321 217 H HA -0.054 4.504 4.556 0.004 0.000 0.300 217 H C 2.111 177.536 175.328 0.163 0.000 1.087 217 H CA 2.106 58.227 56.048 0.123 0.000 1.319 217 H CB -0.211 29.600 29.762 0.082 0.000 1.379 217 H HN 0.110 nan 8.280 nan 0.000 0.501 218 L N -0.787 120.546 121.223 0.183 0.000 2.017 218 L HA -0.198 4.144 4.340 0.004 0.000 0.208 218 L C 2.351 179.403 176.870 0.303 0.000 1.073 218 L CA 1.623 56.600 54.840 0.229 0.000 0.745 218 L CB -0.709 41.543 42.059 0.321 0.000 0.894 218 L HN 0.354 nan 8.230 nan 0.000 0.432 219 Y N 1.308 121.689 120.300 0.136 0.000 2.128 219 Y HA -0.314 4.238 4.550 0.003 0.000 0.284 219 Y C 2.326 178.315 175.900 0.150 0.000 1.154 219 Y CA 1.905 60.065 58.100 0.100 0.000 1.149 219 Y CB -0.288 38.193 38.460 0.034 0.000 0.976 219 Y HN 0.221 nan 8.280 nan 0.000 0.505 220 D N -0.497 119.951 120.400 0.081 0.000 2.123 220 D HA -0.170 4.472 4.640 0.004 0.000 0.196 220 D C 2.318 178.577 176.300 -0.068 0.000 0.992 220 D CA 1.785 55.764 54.000 -0.035 0.000 0.833 220 D CB -0.355 40.467 40.800 0.036 0.000 0.954 220 D HN 0.393 nan 8.370 nan 0.000 0.455 221 S N -0.247 115.424 115.700 -0.047 0.000 2.383 221 S HA -0.159 4.313 4.470 0.004 0.000 0.227 221 S C 1.857 176.556 174.600 0.166 0.000 1.026 221 S CA 0.446 58.649 58.200 0.005 0.000 0.981 221 S CB -0.452 62.701 63.200 -0.078 0.000 0.818 221 S HN 0.396 nan 8.310 nan 0.000 0.472 222 Y N 2.330 122.693 120.300 0.105 0.000 2.145 222 Y HA -0.162 4.390 4.550 0.004 0.000 0.286 222 Y C 1.955 177.819 175.900 -0.060 0.000 1.145 222 Y CA 1.284 59.379 58.100 -0.009 0.000 1.148 222 Y CB -0.240 38.183 38.460 -0.062 0.000 0.981 222 Y HN 0.087 nan 8.280 nan 0.000 0.507 223 I N 0.904 121.471 120.570 -0.005 0.000 2.208 223 I HA -0.281 3.892 4.170 0.004 0.000 0.245 223 I C 2.303 178.351 176.117 -0.115 0.000 1.097 223 I CA 1.606 62.838 61.300 -0.114 0.000 1.363 223 I CB -1.316 36.532 38.000 -0.254 0.000 1.051 223 I HN 0.238 nan 8.210 nan 0.000 0.413 224 K N 0.701 121.032 120.400 -0.115 0.000 2.057 224 K HA -0.067 4.255 4.320 0.004 0.000 0.206 224 K C 2.215 178.699 176.600 -0.194 0.000 1.050 224 K CA 1.519 57.734 56.287 -0.120 0.000 0.935 224 K CB 0.039 32.483 32.500 -0.093 0.000 0.715 224 K HN 0.138 nan 8.250 nan 0.000 0.439 225 S N -0.668 114.836 115.700 -0.326 0.000 2.439 225 S HA 0.136 4.609 4.470 0.004 0.000 0.224 225 S C -0.261 173.893 174.600 -0.743 0.000 1.029 225 S CA 0.262 58.103 58.200 -0.597 0.000 0.946 225 S CB 0.092 62.763 63.200 -0.882 0.000 0.797 225 S HN 0.099 nan 8.310 nan 0.000 0.504 226 F N 2.268 122.038 119.950 -0.299 0.000 2.366 226 F HA 0.395 4.924 4.527 0.003 0.000 0.366 226 F C -1.695 173.963 175.800 -0.236 0.000 1.096 226 F CA -2.653 55.143 58.000 -0.341 0.000 1.060 226 F CB 1.123 39.743 39.000 -0.634 0.000 1.282 226 F HN -0.055 nan 8.300 nan 0.000 0.450 227 P HA -0.118 nan 4.420 nan 0.000 0.218 227 P C 0.273 177.577 177.300 0.007 0.000 1.149 227 P CA 0.919 64.011 63.100 -0.012 0.000 0.817 227 P CB 0.783 32.474 31.700 -0.015 0.000 0.785 228 L N 1.573 122.805 121.223 0.015 0.000 2.283 228 L HA 0.328 4.670 4.340 0.004 0.000 0.281 228 L C 0.242 177.121 176.870 0.015 0.000 1.033 228 L CA -0.579 54.273 54.840 0.020 0.000 0.848 228 L CB 0.582 42.654 42.059 0.023 0.000 1.226 228 L HN -0.091 nan 8.230 nan 0.000 0.429 229 T N 0.212 114.795 114.554 0.050 0.000 2.847 229 T HA 0.234 4.586 4.350 0.004 0.000 0.279 229 T C 1.080 175.850 174.700 0.118 0.000 0.984 229 T CA -0.386 61.780 62.100 0.109 0.000 0.988 229 T CB 1.066 70.044 68.868 0.184 0.000 1.040 229 T HN 0.636 nan 8.240 nan 0.000 0.528 230 K N 0.395 120.894 120.400 0.165 0.000 2.057 230 K HA -0.091 4.231 4.320 0.004 0.000 0.207 230 K C 2.439 179.106 176.600 0.112 0.000 1.049 230 K CA 1.256 57.623 56.287 0.133 0.000 0.931 230 K CB -0.861 31.726 32.500 0.146 0.000 0.714 230 K HN 0.723 nan 8.250 nan 0.000 0.440 231 A N 1.620 124.515 122.820 0.125 0.000 1.865 231 A HA -0.234 4.089 4.320 0.004 0.000 0.217 231 A C 1.938 179.570 177.584 0.079 0.000 1.191 231 A CA 2.020 54.116 52.037 0.099 0.000 0.623 231 A CB -0.464 18.604 19.000 0.114 0.000 0.826 231 A HN 0.348 nan 8.150 nan 0.000 0.444 232 K N -0.433 120.016 120.400 0.082 0.000 2.057 232 K HA -0.041 4.281 4.320 0.004 0.000 0.207 232 K C 2.344 178.981 176.600 0.062 0.000 1.049 232 K CA 1.123 57.449 56.287 0.064 0.000 0.931 232 K CB -0.368 32.168 32.500 0.060 0.000 0.714 232 K HN 0.444 nan 8.250 nan 0.000 0.440 233 A N 1.596 124.459 122.820 0.072 0.000 1.908 233 A HA -0.184 4.138 4.320 0.004 0.000 0.218 233 A C 2.067 179.696 177.584 0.075 0.000 1.181 233 A CA 1.494 53.579 52.037 0.079 0.000 0.627 233 A CB -0.323 18.729 19.000 0.087 0.000 0.818 233 A HN 0.083 nan 8.150 nan 0.000 0.445 234 R N -0.225 120.316 120.500 0.069 0.000 2.092 234 R HA 0.061 4.403 4.340 0.004 0.000 0.231 234 R C 2.344 178.665 176.300 0.036 0.000 1.119 234 R CA 1.276 57.409 56.100 0.055 0.000 0.970 234 R CB -1.493 28.839 30.300 0.054 0.000 0.864 234 R HN 0.511 nan 8.270 nan 0.000 0.440 235 A N 0.396 123.237 122.820 0.035 0.000 1.978 235 A HA -0.129 4.194 4.320 0.004 0.000 0.220 235 A C 2.174 179.765 177.584 0.011 0.000 1.170 235 A CA 1.367 53.417 52.037 0.022 0.000 0.636 235 A CB -0.483 18.534 19.000 0.028 0.000 0.810 235 A HN 0.245 nan 8.150 nan 0.000 0.448 236 I N -0.885 119.696 120.570 0.018 0.000 2.296 236 I HA -0.142 4.030 4.170 0.004 0.000 0.242 236 I C 2.269 178.364 176.117 -0.037 0.000 1.087 236 I CA 0.727 62.028 61.300 0.002 0.000 1.393 236 I CB -0.313 37.706 38.000 0.032 0.000 1.093 236 I HN 0.227 nan 8.210 nan 0.000 0.421 237 L N 0.499 121.714 121.223 -0.013 0.000 2.079 237 L HA -0.192 4.151 4.340 0.004 0.000 0.210 237 L C 2.504 179.334 176.870 -0.066 0.000 1.081 237 L CA 1.916 56.728 54.840 -0.046 0.000 0.752 237 L CB -0.943 41.145 42.059 0.048 0.000 0.896 237 L HN 0.447 nan 8.230 nan 0.000 0.433 238 T N -3.904 110.631 114.554 -0.032 0.000 3.129 238 T HA 0.204 4.556 4.350 0.004 0.000 0.251 238 T C 1.445 176.119 174.700 -0.043 0.000 1.117 238 T CA 0.369 62.450 62.100 -0.031 0.000 1.034 238 T CB 0.321 69.183 68.868 -0.011 0.000 0.968 238 T HN 0.462 nan 8.240 nan 0.000 0.526 239 G N 0.912 109.680 108.800 -0.053 0.000 2.168 239 G HA2 -0.286 3.676 3.960 0.004 0.000 0.257 239 G HA3 -0.286 3.676 3.960 0.004 0.000 0.257 239 G C 0.211 175.094 174.900 -0.029 0.000 0.997 239 G CA 0.496 45.565 45.100 -0.051 0.000 0.708 239 G HN 0.784 nan 8.290 nan 0.000 0.520 245 S N 1.334 117.051 115.700 0.029 0.000 2.543 245 S HA 0.814 5.286 4.470 0.004 0.000 0.274 245 S C -2.959 171.675 174.600 0.058 0.000 1.149 245 S CA -0.677 57.537 58.200 0.023 0.000 0.866 245 S CB 1.832 65.035 63.200 0.005 0.000 1.111 245 S HN 0.820 nan 8.310 nan 0.000 0.457 246 P HA 0.303 nan 4.420 nan 0.000 0.280 246 P C -0.794 176.611 177.300 0.174 0.000 1.244 246 P CA -0.364 62.820 63.100 0.140 0.000 0.784 246 P CB 0.164 31.968 31.700 0.173 0.000 0.913 247 F N 3.569 123.573 119.950 0.089 0.000 2.538 247 F HA 0.122 4.651 4.527 0.004 0.000 0.371 247 F C -0.158 175.740 175.800 0.165 0.000 1.087 247 F CA 0.066 58.128 58.000 0.103 0.000 1.250 247 F CB 0.532 39.579 39.000 0.077 0.000 1.110 247 F HN 0.042 nan 8.300 nan 0.000 0.570 248 V N 8.224 127.972 119.914 -0.276 0.000 2.439 248 V HA 0.260 4.383 4.120 0.004 0.000 0.282 248 V C 0.230 176.343 176.094 0.031 0.000 1.039 248 V CA -0.684 61.644 62.300 0.047 0.000 0.913 248 V CB 1.413 33.299 31.823 0.105 0.000 0.983 248 V HN 0.550 nan 8.190 nan 0.000 0.460 249 I N 6.253 126.916 120.570 0.156 0.000 2.347 249 I HA 0.267 4.440 4.170 0.004 0.000 0.283 249 I C 0.275 176.284 176.117 -0.180 0.000 1.058 249 I CA -0.264 60.993 61.300 -0.072 0.000 1.202 249 I CB 0.405 38.399 38.000 -0.010 0.000 1.386 249 I HN 0.853 nan 8.210 nan 0.000 0.475 250 Y N 2.825 122.960 120.300 -0.274 0.000 2.426 250 Y HA 0.386 4.938 4.550 0.004 0.000 0.249 250 Y C 0.018 175.763 175.900 -0.257 0.000 1.103 250 Y CA -0.719 57.279 58.100 -0.169 0.000 1.256 250 Y CB 0.212 38.641 38.460 -0.052 0.000 1.208 250 Y HN 0.476 nan 8.280 nan 0.000 0.519 251 D N -1.343 118.479 120.400 -0.963 0.000 2.677 251 D HA 0.158 4.800 4.640 0.004 0.000 0.298 251 D C 0.447 176.357 176.300 -0.650 0.000 1.250 251 D CA -0.757 52.878 54.000 -0.608 0.000 0.888 251 D CB 0.746 41.366 40.800 -0.300 0.000 1.397 251 D HN -0.041 nan 8.370 nan 0.000 0.461 252 M N 0.494 120.004 119.600 -0.149 0.000 2.175 252 M HA 0.062 4.545 4.480 0.004 0.000 0.264 252 M C 1.490 177.733 176.300 -0.095 0.000 1.063 252 M CA 1.536 56.830 55.300 -0.008 0.000 1.119 252 M CB -0.794 31.869 32.600 0.105 0.000 1.377 252 M HN 0.490 nan 8.290 nan 0.000 0.415 253 N N -0.821 117.801 118.700 -0.131 0.000 2.025 253 N HA -0.180 4.562 4.740 0.004 0.000 0.194 253 N C 1.563 177.002 175.510 -0.119 0.000 1.044 253 N CA 1.885 54.873 53.050 -0.104 0.000 0.851 253 N CB -0.081 38.353 38.487 -0.088 0.000 1.036 253 N HN 0.446 nan 8.380 nan 0.000 0.422 254 S N 1.196 116.726 115.700 -0.283 0.000 2.399 254 S HA -0.125 4.347 4.470 0.004 0.000 0.231 254 S C 1.993 176.594 174.600 0.001 0.000 1.022 254 S CA 0.582 58.684 58.200 -0.163 0.000 0.983 254 S CB -0.556 62.312 63.200 -0.553 0.000 0.803 254 S HN 0.238 nan 8.310 nan 0.000 0.480 255 L N 1.658 122.766 121.223 -0.191 0.000 1.970 255 L HA -0.024 4.319 4.340 0.004 0.000 0.212 255 L C 2.532 179.405 176.870 0.006 0.000 1.071 255 L CA 1.996 56.790 54.840 -0.077 0.000 0.751 255 L CB -0.775 41.246 42.059 -0.064 0.000 0.889 255 L HN 0.292 nan 8.230 nan 0.000 0.432 256 M N -1.546 118.049 119.600 -0.009 0.000 2.108 256 M HA -0.278 4.204 4.480 0.004 0.000 0.261 256 M C 2.378 178.680 176.300 0.003 0.000 1.066 256 M CA 2.353 57.651 55.300 -0.002 0.000 1.107 256 M CB -0.420 32.179 32.600 -0.002 0.000 1.356 256 M HN 0.437 nan 8.290 nan 0.000 0.406 257 M N -0.065 119.555 119.600 0.033 0.000 2.254 257 M HA -0.068 4.414 4.480 0.004 0.000 0.265 257 M C 1.973 178.173 176.300 -0.167 0.000 1.066 257 M CA 1.535 56.850 55.300 0.025 0.000 1.123 257 M CB -0.311 32.391 32.600 0.170 0.000 1.388 257 M HN 0.359 nan 8.290 nan 0.000 0.425 258 G N 0.037 108.762 108.800 -0.126 0.000 2.422 258 G HA2 -0.208 3.754 3.960 0.004 0.000 0.218 258 G HA3 -0.208 3.754 3.960 0.004 0.000 0.218 258 G C 1.226 176.145 174.900 0.032 0.000 1.146 258 G CA 0.753 45.678 45.100 -0.293 0.000 0.769 258 G HN 0.560 nan 8.290 nan 0.000 0.547 259 E N 0.236 120.494 120.200 0.098 0.000 2.204 259 E HA 0.020 4.373 4.350 0.004 0.000 0.194 259 E C 2.450 179.106 176.600 0.094 0.000 0.989 259 E CA 0.973 57.466 56.400 0.156 0.000 0.824 259 E CB -0.077 29.604 29.700 -0.032 0.000 0.756 259 E HN 0.593 nan 8.360 nan 0.000 0.477 260 D N 1.016 121.409 120.400 -0.012 0.000 2.162 260 D HA -0.039 4.603 4.640 0.004 0.000 0.205 260 D C 2.095 178.352 176.300 -0.073 0.000 0.964 260 D CA 1.552 55.529 54.000 -0.037 0.000 0.847 260 D CB -0.558 40.218 40.800 -0.041 0.000 0.988 260 D HN 0.218 nan 8.370 nan 0.000 0.480 261 K N 0.152 120.458 120.400 -0.157 0.000 1.991 261 K HA 0.325 4.647 4.320 0.004 0.000 0.207 261 K C 1.319 177.807 176.600 -0.186 0.000 1.045 261 K CA 0.807 56.976 56.287 -0.197 0.000 0.937 261 K CB -0.705 31.587 32.500 -0.346 0.000 0.720 261 K HN 0.567 nan 8.250 nan 0.000 0.438 262 I N 1.324 121.748 120.570 -0.244 0.000 2.588 262 I HA 0.173 4.345 4.170 0.004 0.000 0.283 262 I C 2.220 178.191 176.117 -0.243 0.000 1.119 262 I CA 0.078 61.193 61.300 -0.308 0.000 1.419 262 I CB 1.500 39.172 38.000 -0.546 0.000 1.394 262 I HN 0.551 nan 8.210 nan 0.000 0.562 263 K N 5.801 126.062 120.400 -0.231 0.000 2.015 263 K HA -0.203 4.119 4.320 0.004 0.000 0.216 263 K C 0.907 177.492 176.600 -0.025 0.000 1.052 263 K CA 1.710 57.925 56.287 -0.120 0.000 0.937 263 K CB -1.131 31.305 32.500 -0.107 0.000 0.719 263 K HN 0.691 nan 8.250 nan 0.000 0.446 264 F N -0.400 119.533 119.950 -0.028 0.000 2.635 264 F HA -0.201 4.328 4.527 0.004 0.000 0.228 264 F C 1.756 177.504 175.800 -0.088 0.000 1.029 264 F CA 0.369 58.363 58.000 -0.010 0.000 0.907 264 F CB -2.081 36.870 39.000 -0.082 0.000 0.893 264 F HN 0.495 nan 8.300 nan 0.000 0.845 265 K N 1.108 121.573 120.400 0.107 0.000 2.589 265 K HA -0.139 4.183 4.320 0.004 0.000 0.195 265 K C 0.501 177.098 176.600 -0.004 0.000 1.042 265 K CA 1.836 58.139 56.287 0.026 0.000 0.940 265 K CB -1.184 31.325 32.500 0.015 0.000 0.776 265 K HN 0.863 nan 8.250 nan 0.000 0.487 276 E N 0.574 120.749 120.200 -0.042 0.000 2.335 276 E HA 0.411 4.764 4.350 0.004 0.000 0.280 276 E C 1.140 177.684 176.600 -0.093 0.000 0.918 276 E CA 0.230 56.596 56.400 -0.056 0.000 0.765 276 E CB 2.090 31.755 29.700 -0.060 0.000 1.218 276 E HN 0.570 nan 8.360 nan 0.000 0.425 277 V N 2.801 122.673 119.914 -0.071 0.000 2.241 277 V HA -0.397 3.725 4.120 0.004 0.000 0.256 277 V C 2.166 178.161 176.094 -0.165 0.000 1.060 277 V CA 3.247 65.504 62.300 -0.070 0.000 1.065 277 V CB -1.956 29.861 31.823 -0.010 0.000 0.685 277 V HN 0.753 nan 8.190 nan 0.000 0.467 278 A N 0.465 123.118 122.820 -0.278 0.000 1.948 278 A HA -0.139 4.183 4.320 0.004 0.000 0.220 278 A C 2.226 179.358 177.584 -0.753 0.000 1.177 278 A CA 2.518 54.234 52.037 -0.535 0.000 0.636 278 A CB -0.701 17.876 19.000 -0.706 0.000 0.815 278 A HN 0.647 nan 8.150 nan 0.000 0.449 279 I N -0.985 119.237 120.570 -0.579 0.000 2.233 279 I HA -0.127 4.046 4.170 0.004 0.000 0.243 279 I C 2.483 178.492 176.117 -0.181 0.000 1.093 279 I CA 1.431 62.501 61.300 -0.383 0.000 1.380 279 I CB -1.419 36.449 38.000 -0.221 0.000 1.067 279 I HN 0.339 nan 8.210 nan 0.000 0.413 280 R N 0.808 121.230 120.500 -0.130 0.000 2.103 280 R HA -0.148 4.194 4.340 0.004 0.000 0.242 280 R C 2.358 178.588 176.300 -0.116 0.000 1.142 280 R CA 1.540 57.611 56.100 -0.049 0.000 0.960 280 R CB -0.185 30.112 30.300 -0.006 0.000 0.858 280 R HN 0.300 nan 8.270 nan 0.000 0.439 281 I N -0.831 119.676 120.570 -0.104 0.000 2.163 281 I HA -0.267 3.906 4.170 0.004 0.000 0.240 281 I C 2.048 178.140 176.117 -0.043 0.000 1.081 281 I CA 1.154 62.421 61.300 -0.055 0.000 1.353 281 I CB -0.307 37.719 38.000 0.043 0.000 1.054 281 I HN 0.149 nan 8.210 nan 0.000 0.407 282 F N 1.534 121.369 119.950 -0.192 0.000 2.186 282 F HA -0.213 4.317 4.527 0.003 0.000 0.299 282 F C 2.653 178.294 175.800 -0.265 0.000 1.090 282 F CA 1.579 59.466 58.000 -0.188 0.000 1.307 282 F CB -0.185 38.691 39.000 -0.206 0.000 1.019 282 F HN 0.030 nan 8.300 nan 0.000 0.489 283 Q N -0.140 119.527 119.800 -0.222 0.000 2.084 283 Q HA -0.133 4.209 4.340 0.004 0.000 0.202 283 Q C 2.530 177.910 176.000 -1.033 0.000 0.978 283 Q CA 1.310 56.741 55.803 -0.620 0.000 0.844 283 Q CB -0.814 27.623 28.738 -0.501 0.000 0.898 283 Q HN 0.589 nan 8.270 nan 0.000 0.426 284 G N 0.515 108.870 108.800 -0.741 0.000 2.440 284 G HA2 -0.329 3.633 3.960 0.004 0.000 0.218 284 G HA3 -0.329 3.633 3.960 0.004 0.000 0.218 284 G C 1.607 176.290 174.900 -0.363 0.000 1.154 284 G CA 0.970 45.651 45.100 -0.699 0.000 0.767 284 G HN 0.447 nan 8.290 nan 0.000 0.552 285 C N -0.382 118.726 119.300 -0.321 0.000 2.413 285 C HA -0.051 4.411 4.460 0.004 0.000 0.276 285 C C 2.890 177.709 174.990 -0.285 0.000 1.236 285 C CA 1.497 60.377 59.018 -0.229 0.000 1.735 285 C CB -0.736 26.892 27.740 -0.186 0.000 2.031 285 C HN 0.454 nan 8.230 nan 0.000 0.474 286 Q N -0.393 119.135 119.800 -0.454 0.000 2.084 286 Q HA -0.122 4.221 4.340 0.004 0.000 0.202 286 Q C 2.032 177.932 176.000 -0.166 0.000 0.978 286 Q CA 1.672 57.267 55.803 -0.347 0.000 0.844 286 Q CB -0.602 27.891 28.738 -0.408 0.000 0.898 286 Q HN 0.730 nan 8.270 nan 0.000 0.426 287 F N 0.642 120.450 119.950 -0.236 0.000 2.126 287 F HA -0.203 4.326 4.527 0.004 0.000 0.299 287 F C 2.563 178.327 175.800 -0.060 0.000 1.096 287 F CA 1.291 59.111 58.000 -0.299 0.000 1.255 287 F CB -0.774 37.966 39.000 -0.433 0.000 0.997 287 F HN 0.079 nan 8.300 nan 0.000 0.479 288 R N 0.478 121.036 120.500 0.097 0.000 2.092 288 R HA -0.066 4.276 4.340 0.004 0.000 0.231 288 R C 2.211 178.522 176.300 0.019 0.000 1.119 288 R CA 1.693 57.833 56.100 0.067 0.000 0.970 288 R CB -0.916 29.409 30.300 0.041 0.000 0.864 288 R HN 0.095 nan 8.270 nan 0.000 0.440 289 S N -0.396 115.279 115.700 -0.042 0.000 2.370 289 S HA -0.114 4.358 4.470 0.004 0.000 0.226 289 S C 1.899 176.475 174.600 -0.040 0.000 1.033 289 S CA 1.398 59.537 58.200 -0.101 0.000 1.011 289 S CB -0.315 62.771 63.200 -0.189 0.000 0.852 289 S HN 0.158 nan 8.310 nan 0.000 0.457 290 V N 1.829 121.783 119.914 0.066 0.000 2.392 290 V HA -0.208 3.915 4.120 0.004 0.000 0.249 290 V C 2.351 178.491 176.094 0.078 0.000 1.059 290 V CA 1.698 64.062 62.300 0.108 0.000 1.051 290 V CB -0.644 31.359 31.823 0.300 0.000 0.658 290 V HN 0.500 nan 8.190 nan 0.000 0.455 291 E N 0.091 120.354 120.200 0.106 0.000 2.077 291 E HA -0.216 4.136 4.350 0.004 0.000 0.193 291 E C 2.346 178.962 176.600 0.025 0.000 0.989 291 E CA 1.333 57.773 56.400 0.066 0.000 0.800 291 E CB -0.328 29.416 29.700 0.073 0.000 0.746 291 E HN 0.608 nan 8.360 nan 0.000 0.452 292 A N 0.892 123.718 122.820 0.011 0.000 1.933 292 A HA -0.152 4.171 4.320 0.004 0.000 0.218 292 A C 2.474 180.064 177.584 0.009 0.000 1.175 292 A CA 1.103 53.145 52.037 0.009 0.000 0.628 292 A CB -0.643 18.333 19.000 -0.040 0.000 0.814 292 A HN 0.122 nan 8.150 nan 0.000 0.444 293 V N 0.136 120.036 119.914 -0.024 0.000 2.324 293 V HA -0.307 3.815 4.120 0.004 0.000 0.250 293 V C 2.712 178.799 176.094 -0.012 0.000 1.060 293 V CA 2.182 64.466 62.300 -0.027 0.000 1.042 293 V CB -0.724 31.073 31.823 -0.044 0.000 0.650 293 V HN 0.567 nan 8.190 nan 0.000 0.450 294 Q N -0.330 119.460 119.800 -0.016 0.000 2.172 294 Q HA -0.153 4.189 4.340 0.004 0.000 0.200 294 Q C 2.195 178.161 176.000 -0.057 0.000 0.964 294 Q CA 1.295 57.080 55.803 -0.031 0.000 0.855 294 Q CB -0.274 28.446 28.738 -0.030 0.000 0.918 294 Q HN 0.735 nan 8.270 nan 0.000 0.444 295 E N 0.408 120.575 120.200 -0.056 0.000 2.077 295 E HA -0.115 4.237 4.350 0.004 0.000 0.193 295 E C 2.060 178.548 176.600 -0.186 0.000 0.989 295 E CA 0.804 57.108 56.400 -0.161 0.000 0.800 295 E CB -0.107 29.541 29.700 -0.088 0.000 0.746 295 E HN 0.299 nan 8.360 nan 0.000 0.452 296 I N 0.908 121.514 120.570 0.061 0.000 2.252 296 I HA -0.240 3.932 4.170 0.004 0.000 0.245 296 I C 2.351 178.495 176.117 0.044 0.000 1.102 296 I CA 1.037 62.442 61.300 0.175 0.000 1.385 296 I CB -0.375 37.720 38.000 0.159 0.000 1.064 296 I HN 0.097 nan 8.210 nan 0.000 0.414 297 T N 0.021 114.563 114.554 -0.020 0.000 2.684 297 T HA -0.262 4.090 4.350 0.004 0.000 0.267 297 T C 1.825 176.469 174.700 -0.094 0.000 1.036 297 T CA 1.761 63.828 62.100 -0.056 0.000 1.148 297 T CB -0.284 68.570 68.868 -0.023 0.000 0.863 297 T HN 0.443 nan 8.240 nan 0.000 0.436 298 E N -0.305 119.835 120.200 -0.100 0.000 2.058 298 E HA -0.208 4.144 4.350 0.004 0.000 0.194 298 E C 2.069 178.585 176.600 -0.139 0.000 0.997 298 E CA 1.166 57.495 56.400 -0.119 0.000 0.801 298 E CB -0.253 29.359 29.700 -0.147 0.000 0.746 298 E HN 0.610 nan 8.360 nan 0.000 0.450 299 Y N 0.837 120.964 120.300 -0.287 0.000 2.128 299 Y HA -0.225 4.327 4.550 0.003 0.000 0.284 299 Y C 2.107 177.899 175.900 -0.180 0.000 1.154 299 Y CA 1.853 59.809 58.100 -0.240 0.000 1.149 299 Y CB -0.753 37.569 38.460 -0.230 0.000 0.976 299 Y HN 0.140 nan 8.280 nan 0.000 0.505 300 A N 0.560 123.171 122.820 -0.349 0.000 1.917 300 A HA -0.257 4.065 4.320 0.004 0.000 0.219 300 A C 2.201 179.342 177.584 -0.737 0.000 1.182 300 A CA 2.191 53.805 52.037 -0.706 0.000 0.633 300 A CB -0.684 17.769 19.000 -0.912 0.000 0.819 300 A HN 0.551 nan 8.150 nan 0.000 0.448 301 K N 0.353 120.514 120.400 -0.398 0.000 2.360 301 K HA -0.088 4.234 4.320 0.004 0.000 0.201 301 K C 1.959 178.528 176.600 -0.052 0.000 1.046 301 K CA 1.281 57.524 56.287 -0.073 0.000 0.945 301 K CB -0.151 32.361 32.500 0.020 0.000 0.750 301 K HN 0.687 nan 8.250 nan 0.000 0.464 302 S N 0.362 115.959 115.700 -0.173 0.000 2.558 302 S HA 0.080 4.552 4.470 0.004 0.000 0.217 302 S C 0.741 175.332 174.600 -0.015 0.000 0.975 302 S CA -0.294 57.853 58.200 -0.090 0.000 0.912 302 S CB -0.279 62.818 63.200 -0.172 0.000 0.776 302 S HN 0.084 nan 8.310 nan 0.000 0.526 303 I N 3.395 123.875 120.570 -0.150 0.000 2.517 303 I HA 0.241 4.413 4.170 0.004 0.000 0.285 303 I C -2.464 173.701 176.117 0.079 0.000 1.106 303 I CA -2.279 58.994 61.300 -0.046 0.000 1.402 303 I CB 0.427 38.361 38.000 -0.110 0.000 1.399 303 I HN -0.006 nan 8.210 nan 0.000 0.535 304 P HA 0.055 nan 4.420 nan 0.000 0.263 304 P C 0.852 178.187 177.300 0.059 0.000 1.195 304 P CA 0.658 63.772 63.100 0.023 0.000 0.762 304 P CB 0.709 32.372 31.700 -0.061 0.000 0.799 305 G N 2.684 111.522 108.800 0.062 0.000 2.254 305 G HA2 -0.366 3.596 3.960 0.004 0.000 0.225 305 G HA3 -0.366 3.596 3.960 0.004 0.000 0.225 305 G C 0.874 175.820 174.900 0.076 0.000 1.003 305 G CA 0.142 45.275 45.100 0.055 0.000 0.622 305 G HN 0.487 nan 8.290 nan 0.000 0.507 306 F N 2.347 122.291 119.950 -0.010 0.000 2.102 306 F HA -0.026 4.503 4.527 0.003 0.000 0.298 306 F C 2.732 178.528 175.800 -0.007 0.000 1.105 306 F CA 3.147 61.142 58.000 -0.009 0.000 1.239 306 F CB -0.163 38.825 39.000 -0.020 0.000 0.991 306 F HN 0.461 nan 8.300 nan 0.000 0.474 307 V N -1.884 118.112 119.914 0.136 0.000 3.141 307 V HA -0.129 3.993 4.120 0.004 0.000 0.265 307 V C 1.002 177.067 176.094 -0.048 0.000 1.126 307 V CA 2.013 64.340 62.300 0.045 0.000 1.141 307 V CB -1.376 30.507 31.823 0.101 0.000 0.743 307 V HN 0.418 nan 8.190 nan 0.000 0.492 308 N N 0.171 118.836 118.700 -0.058 0.000 2.280 308 N HA 0.346 5.088 4.740 0.004 0.000 0.192 308 N C 0.226 175.679 175.510 -0.096 0.000 1.109 308 N CA -0.217 52.797 53.050 -0.059 0.000 0.855 308 N CB 0.129 38.598 38.487 -0.030 0.000 0.974 308 N HN 0.424 nan 8.380 nan 0.000 0.482 309 L N 1.019 122.140 121.223 -0.171 0.000 2.467 309 L HA 0.056 4.398 4.340 0.004 0.000 0.270 309 L C 0.514 177.285 176.870 -0.164 0.000 1.205 309 L CA -0.324 54.401 54.840 -0.192 0.000 0.828 309 L CB 0.239 42.105 42.059 -0.322 0.000 1.101 309 L HN 0.150 nan 8.230 nan 0.000 0.479 310 D N 0.968 121.298 120.400 -0.117 0.000 2.648 310 D HA -0.115 4.527 4.640 0.004 0.000 0.229 310 D C 0.858 177.093 176.300 -0.109 0.000 1.119 310 D CA -0.068 53.879 54.000 -0.089 0.000 0.850 310 D CB 0.779 41.541 40.800 -0.062 0.000 1.169 310 D HN 0.407 nan 8.370 nan 0.000 0.489 311 L N 4.411 125.586 121.223 -0.081 0.000 2.042 311 L HA -0.181 4.161 4.340 0.004 0.000 0.210 311 L C 1.368 178.205 176.870 -0.054 0.000 1.076 311 L CA 1.937 56.734 54.840 -0.072 0.000 0.749 311 L CB -0.916 41.118 42.059 -0.040 0.000 0.893 311 L HN 0.578 nan 8.230 nan 0.000 0.432 312 N N -0.280 118.398 118.700 -0.037 0.000 2.094 312 N HA -0.205 4.537 4.740 0.004 0.000 0.191 312 N C 1.390 176.892 175.510 -0.014 0.000 1.023 312 N CA 1.629 54.669 53.050 -0.016 0.000 0.857 312 N CB -0.257 38.225 38.487 -0.009 0.000 1.013 312 N HN 0.436 nan 8.380 nan 0.000 0.426 313 D N 0.426 120.799 120.400 -0.044 0.000 2.149 313 D HA -0.087 4.556 4.640 0.004 0.000 0.201 313 D C 1.886 178.142 176.300 -0.073 0.000 0.972 313 D CA 0.782 54.755 54.000 -0.046 0.000 0.835 313 D CB -0.216 40.541 40.800 -0.073 0.000 0.966 313 D HN 0.359 nan 8.370 nan 0.000 0.476 314 Q N 0.158 119.852 119.800 -0.176 0.000 2.096 314 Q HA -0.110 4.233 4.340 0.004 0.000 0.204 314 Q C 2.307 178.355 176.000 0.081 0.000 0.982 314 Q CA 0.987 56.651 55.803 -0.231 0.000 0.850 314 Q CB -0.016 28.521 28.738 -0.335 0.000 0.901 314 Q HN 0.166 nan 8.270 nan 0.000 0.422 315 V N 0.437 120.380 119.914 0.049 0.000 2.358 315 V HA -0.247 3.875 4.120 0.004 0.000 0.246 315 V C 2.182 178.329 176.094 0.088 0.000 1.047 315 V CA 2.120 64.463 62.300 0.071 0.000 1.035 315 V CB -0.770 31.073 31.823 0.034 0.000 0.658 315 V HN 0.432 nan 8.190 nan 0.000 0.452 316 T N 0.515 115.128 114.554 0.098 0.000 2.708 316 T HA -0.122 4.231 4.350 0.004 0.000 0.266 316 T C 1.888 176.740 174.700 0.252 0.000 1.037 316 T CA 1.545 63.748 62.100 0.171 0.000 1.146 316 T CB -0.300 68.666 68.868 0.164 0.000 0.865 316 T HN 0.298 nan 8.240 nan 0.000 0.435 317 L N 0.303 121.653 121.223 0.212 0.000 2.083 317 L HA -0.048 4.294 4.340 0.004 0.000 0.209 317 L C 2.448 179.463 176.870 0.242 0.000 1.083 317 L CA 1.071 56.061 54.840 0.250 0.000 0.752 317 L CB -0.589 41.644 42.059 0.290 0.000 0.899 317 L HN 0.253 nan 8.230 nan 0.000 0.433 318 L N -0.203 121.155 121.223 0.225 0.000 2.072 318 L HA -0.202 4.140 4.340 0.004 0.000 0.205 318 L C 2.718 179.636 176.870 0.080 0.000 1.079 318 L CA 1.161 56.089 54.840 0.146 0.000 0.752 318 L CB -0.488 41.656 42.059 0.141 0.000 0.906 318 L HN 0.236 nan 8.230 nan 0.000 0.436 319 K N 0.007 120.427 120.400 0.034 0.000 2.044 319 K HA -0.253 4.069 4.320 0.004 0.000 0.210 319 K C 2.069 178.561 176.600 -0.179 0.000 1.049 319 K CA 2.111 58.325 56.287 -0.121 0.000 0.927 319 K CB -0.281 32.062 32.500 -0.261 0.000 0.713 319 K HN 0.228 nan 8.250 nan 0.000 0.443 320 Y N -0.640 119.707 120.300 0.078 0.000 2.448 320 Y HA 0.113 4.666 4.550 0.005 0.000 0.289 320 Y C 2.421 178.366 175.900 0.074 0.000 1.114 320 Y CA 0.704 58.845 58.100 0.070 0.000 1.235 320 Y CB -0.063 38.424 38.460 0.046 0.000 1.045 320 Y HN 0.244 nan 8.280 nan 0.000 0.554 321 G N 0.031 108.952 108.800 0.202 0.000 2.403 321 G HA2 -0.186 3.776 3.960 0.004 0.000 0.216 321 G HA3 -0.186 3.776 3.960 0.004 0.000 0.216 321 G C 1.736 176.683 174.900 0.079 0.000 1.154 321 G CA 1.203 46.377 45.100 0.124 0.000 0.784 321 G HN 0.331 nan 8.290 nan 0.000 0.538 322 V N -1.270 118.682 119.914 0.064 0.000 2.332 322 V HA -0.208 3.914 4.120 0.004 0.000 0.248 322 V C 2.299 178.356 176.094 -0.061 0.000 1.055 322 V CA 2.450 64.746 62.300 -0.007 0.000 1.038 322 V CB -1.209 30.590 31.823 -0.040 0.000 0.651 322 V HN 0.372 nan 8.190 nan 0.000 0.450 323 H N 0.834 119.873 119.070 -0.050 0.000 2.321 323 H HA -0.077 4.481 4.556 0.004 0.000 0.300 323 H C 2.452 177.737 175.328 -0.072 0.000 1.087 323 H CA 2.403 58.404 56.048 -0.077 0.000 1.319 323 H CB -0.081 29.706 29.762 0.042 0.000 1.379 323 H HN 0.567 nan 8.280 nan 0.000 0.501 324 E N -0.042 120.236 120.200 0.130 0.000 2.058 324 E HA -0.174 4.178 4.350 0.004 0.000 0.194 324 E C 2.118 178.698 176.600 -0.032 0.000 0.997 324 E CA 1.403 57.835 56.400 0.055 0.000 0.801 324 E CB -0.067 29.650 29.700 0.028 0.000 0.746 324 E HN 0.472 nan 8.360 nan 0.000 0.450 325 I N 0.823 121.355 120.570 -0.063 0.000 2.252 325 I HA -0.249 3.923 4.170 0.004 0.000 0.245 325 I C 2.303 178.319 176.117 -0.168 0.000 1.102 325 I CA 0.837 62.079 61.300 -0.098 0.000 1.385 325 I CB -0.159 37.803 38.000 -0.063 0.000 1.064 325 I HN 0.098 nan 8.210 nan 0.000 0.414 326 I N -0.111 120.307 120.570 -0.252 0.000 2.151 326 I HA -0.368 3.804 4.170 0.004 0.000 0.243 326 I C 2.371 178.225 176.117 -0.439 0.000 1.080 326 I CA 2.015 63.071 61.300 -0.406 0.000 1.339 326 I CB -0.461 37.184 38.000 -0.592 0.000 1.039 326 I HN 0.194 nan 8.210 nan 0.000 0.409 327 Y N 0.308 120.507 120.300 -0.168 0.000 2.293 327 Y HA -0.201 4.351 4.550 0.003 0.000 0.291 327 Y C 2.816 178.635 175.900 -0.135 0.000 1.137 327 Y CA 1.287 59.271 58.100 -0.194 0.000 1.202 327 Y CB -0.799 37.474 38.460 -0.311 0.000 0.990 327 Y HN 0.118 nan 8.280 nan 0.000 0.537 328 T N 0.383 114.917 114.554 -0.033 0.000 2.652 328 T HA -0.249 4.104 4.350 0.004 0.000 0.267 328 T C 1.812 176.487 174.700 -0.041 0.000 1.039 328 T CA 1.874 63.923 62.100 -0.085 0.000 1.153 328 T CB -0.330 68.546 68.868 0.014 0.000 0.863 328 T HN 0.329 nan 8.240 nan 0.000 0.428 329 M N -0.015 119.537 119.600 -0.080 0.000 2.349 329 M HA 0.115 4.597 4.480 0.004 0.000 0.266 329 M C 2.193 178.454 176.300 -0.064 0.000 1.076 329 M CA 0.678 55.916 55.300 -0.102 0.000 1.126 329 M CB -0.366 32.076 32.600 -0.264 0.000 1.392 329 M HN 0.125 nan 8.290 nan 0.000 0.440 330 L N 1.006 122.187 121.223 -0.070 0.000 2.131 330 L HA -0.094 4.249 4.340 0.004 0.000 0.210 330 L C 2.590 179.466 176.870 0.009 0.000 1.092 330 L CA 1.777 56.591 54.840 -0.044 0.000 0.759 330 L CB -0.693 41.333 42.059 -0.054 0.000 0.903 330 L HN 0.227 nan 8.230 nan 0.000 0.435 331 A N -1.830 121.026 122.820 0.060 0.000 1.972 331 A HA -0.190 4.133 4.320 0.004 0.000 0.219 331 A C 2.390 180.044 177.584 0.117 0.000 1.169 331 A CA 1.843 53.939 52.037 0.099 0.000 0.635 331 A CB -0.767 18.310 19.000 0.129 0.000 0.810 331 A HN 0.494 nan 8.150 nan 0.000 0.446 332 S N -0.198 115.569 115.700 0.113 0.000 2.399 332 S HA -0.047 4.425 4.470 0.004 0.000 0.231 332 S C 1.462 176.121 174.600 0.098 0.000 1.022 332 S CA 1.257 59.525 58.200 0.113 0.000 0.983 332 S CB -0.320 62.940 63.200 0.099 0.000 0.803 332 S HN 0.552 nan 8.310 nan 0.000 0.480 333 L N 0.077 121.347 121.223 0.079 0.000 2.591 333 L HA 0.271 4.613 4.340 0.004 0.000 0.228 333 L C 0.379 177.333 176.870 0.140 0.000 1.133 333 L CA 0.222 55.120 54.840 0.097 0.000 0.880 333 L CB -0.251 41.844 42.059 0.059 0.000 1.033 333 L HN 0.246 nan 8.230 nan 0.000 0.450 334 M N 0.228 119.906 119.600 0.130 0.000 2.598 334 M HA 0.325 4.807 4.480 0.004 0.000 0.317 334 M C -0.690 175.753 176.300 0.239 0.000 1.179 334 M CA -0.577 54.832 55.300 0.181 0.000 0.936 334 M CB 2.139 34.761 32.600 0.038 0.000 1.713 334 M HN 0.027 nan 8.290 nan 0.000 0.460 335 N N 0.630 119.534 118.700 0.340 0.000 3.167 335 N HA 0.377 5.119 4.740 0.004 0.000 0.323 335 N C -0.093 175.601 175.510 0.307 0.000 1.478 335 N CA -0.986 52.226 53.050 0.270 0.000 0.753 335 N CB 0.318 38.931 38.487 0.211 0.000 1.721 335 N HN 0.587 nan 8.380 nan 0.000 0.618 336 K N -1.520 118.990 120.400 0.183 0.000 2.280 336 K HA -0.059 4.263 4.320 0.004 0.000 0.202 336 K C -0.280 176.320 176.600 -0.000 0.000 1.047 336 K CA 1.510 57.858 56.287 0.101 0.000 0.942 336 K CB -0.191 32.343 32.500 0.057 0.000 0.739 336 K HN 0.387 nan 8.250 nan 0.000 0.457 337 D N 0.487 120.945 120.400 0.097 0.000 2.366 337 D HA 0.151 4.794 4.640 0.004 0.000 0.205 337 D C 0.856 177.202 176.300 0.077 0.000 1.022 337 D CA 0.913 54.968 54.000 0.091 0.000 0.868 337 D CB 1.114 42.032 40.800 0.197 0.000 0.953 337 D HN 0.468 nan 8.370 nan 0.000 0.514 338 G N -0.556 108.337 108.800 0.156 0.000 2.333 338 G HA2 0.301 4.263 3.960 0.004 0.000 0.288 338 G HA3 0.301 4.263 3.960 0.004 0.000 0.288 338 G C -2.055 172.940 174.900 0.158 0.000 1.286 338 G CA -0.278 44.792 45.100 -0.051 0.000 0.865 338 G HN 0.055 nan 8.290 nan 0.000 0.506 339 V N 0.400 120.176 119.914 -0.230 0.000 2.709 339 V HA 0.713 4.835 4.120 0.004 0.000 0.308 339 V C -0.205 175.861 176.094 -0.046 0.000 1.062 339 V CA -0.899 61.389 62.300 -0.019 0.000 0.901 339 V CB 1.478 33.299 31.823 -0.004 0.000 1.003 339 V HN 0.793 nan 8.190 nan 0.000 0.425 340 L N 7.111 128.447 121.223 0.189 0.000 2.416 340 L HA 0.442 4.784 4.340 0.004 0.000 0.272 340 L C 0.110 177.064 176.870 0.140 0.000 1.161 340 L CA 0.254 55.237 54.840 0.239 0.000 0.845 340 L CB 0.767 42.964 42.059 0.229 0.000 1.119 340 L HN 0.683 nan 8.230 nan 0.000 0.464 341 I N -0.857 119.807 120.570 0.156 0.000 3.108 341 I HA 0.494 4.666 4.170 0.004 0.000 0.312 341 I C 0.444 176.616 176.117 0.092 0.000 1.095 341 I CA -0.940 60.445 61.300 0.141 0.000 1.000 341 I CB 2.055 40.184 38.000 0.214 0.000 1.229 341 I HN 0.658 nan 8.210 nan 0.000 0.454 342 S N 0.912 116.643 115.700 0.052 0.000 3.559 342 S HA -0.214 4.258 4.470 0.004 0.000 0.369 342 S C 0.219 174.802 174.600 -0.029 0.000 0.987 342 S CA 1.086 59.252 58.200 -0.056 0.000 1.187 342 S CB -1.961 61.064 63.200 -0.292 0.000 0.914 342 S HN 1.005 nan 8.310 nan 0.000 0.480 343 E N -1.604 118.603 120.200 0.012 0.000 2.416 343 E HA -0.243 4.109 4.350 0.004 0.000 0.249 343 E C 1.171 177.791 176.600 0.033 0.000 1.124 343 E CA 1.684 58.095 56.400 0.018 0.000 0.732 343 E CB -2.101 27.599 29.700 0.001 0.000 1.286 343 E HN 2.039 nan 8.360 nan 0.000 0.394 344 G N -0.153 108.684 108.800 0.062 0.000 2.184 344 G HA2 -0.449 3.513 3.960 0.004 0.000 0.264 344 G HA3 -0.449 3.513 3.960 0.004 0.000 0.264 344 G C 0.902 175.855 174.900 0.088 0.000 0.975 344 G CA 0.857 46.009 45.100 0.087 0.000 0.642 344 G HN 0.417 nan 8.290 nan 0.000 0.536 345 Q N -0.062 119.772 119.800 0.056 0.000 2.369 345 Q HA 0.349 4.691 4.340 0.004 0.000 0.206 345 Q C 1.559 177.631 176.000 0.119 0.000 0.963 345 Q CA 1.130 56.965 55.803 0.052 0.000 0.894 345 Q CB 0.154 28.879 28.738 -0.022 0.000 0.965 345 Q HN 0.777 nan 8.270 nan 0.000 0.475 346 G N -1.020 107.874 108.800 0.157 0.000 2.680 346 G HA2 0.545 4.507 3.960 0.004 0.000 0.290 346 G HA3 0.545 4.507 3.960 0.004 0.000 0.290 346 G C -1.997 173.111 174.900 0.346 0.000 1.355 346 G CA -0.584 44.675 45.100 0.265 0.000 0.903 346 G HN 0.080 nan 8.290 nan 0.000 0.474 347 F N 0.966 121.030 119.950 0.190 0.000 2.730 347 F HA 0.610 5.139 4.527 0.004 0.000 0.335 347 F C -0.407 175.510 175.800 0.196 0.000 1.212 347 F CA -0.962 57.140 58.000 0.169 0.000 1.016 347 F CB 2.043 41.117 39.000 0.122 0.000 1.290 347 F HN 0.465 nan 8.300 nan 0.000 0.495 348 M N 6.510 125.975 119.600 -0.226 0.000 2.157 348 M HA 0.369 4.851 4.480 0.004 0.000 0.354 348 M C -0.158 175.952 176.300 -0.317 0.000 1.170 348 M CA -0.326 54.923 55.300 -0.086 0.000 1.060 348 M CB 1.134 33.812 32.600 0.129 0.000 1.615 348 M HN 0.742 nan 8.290 nan 0.000 0.460 349 T N 1.399 115.917 114.554 -0.061 0.000 2.913 349 T HA 0.227 4.579 4.350 0.004 0.000 0.297 349 T C 0.925 175.619 174.700 -0.010 0.000 1.029 349 T CA -0.547 61.534 62.100 -0.031 0.000 1.104 349 T CB 1.130 70.094 68.868 0.161 0.000 0.964 349 T HN 0.944 nan 8.240 nan 0.000 0.532 350 R N 0.720 121.106 120.500 -0.190 0.000 2.096 350 R HA -0.110 4.233 4.340 0.004 0.000 0.235 350 R C 1.950 178.144 176.300 -0.178 0.000 1.127 350 R CA 1.235 57.079 56.100 -0.427 0.000 0.968 350 R CB -0.135 29.629 30.300 -0.894 0.000 0.861 350 R HN 0.718 nan 8.270 nan 0.000 0.440 351 E N 0.199 120.364 120.200 -0.058 0.000 2.077 351 E HA -0.210 4.142 4.350 0.004 0.000 0.193 351 E C 1.624 178.285 176.600 0.101 0.000 0.989 351 E CA 1.026 57.440 56.400 0.023 0.000 0.800 351 E CB -0.465 29.272 29.700 0.063 0.000 0.746 351 E HN 0.320 nan 8.360 nan 0.000 0.452 352 F N 1.301 121.258 119.950 0.012 0.000 2.171 352 F HA -0.139 4.391 4.527 0.004 0.000 0.300 352 F C 2.097 177.923 175.800 0.042 0.000 1.090 352 F CA 1.045 59.065 58.000 0.034 0.000 1.293 352 F CB -0.322 38.702 39.000 0.041 0.000 1.013 352 F HN -0.068 nan 8.300 nan 0.000 0.486 353 L N -0.103 121.055 121.223 -0.108 0.000 2.056 353 L HA -0.190 4.152 4.340 0.004 0.000 0.207 353 L C 2.516 179.334 176.870 -0.087 0.000 1.078 353 L CA 1.393 56.144 54.840 -0.148 0.000 0.749 353 L CB -0.599 41.461 42.059 0.003 0.000 0.901 353 L HN 0.017 nan 8.230 nan 0.000 0.433 354 K N -0.268 120.100 120.400 -0.053 0.000 2.147 354 K HA -0.163 4.160 4.320 0.004 0.000 0.205 354 K C 2.285 178.874 176.600 -0.019 0.000 1.049 354 K CA 1.542 57.816 56.287 -0.021 0.000 0.936 354 K CB -0.098 32.387 32.500 -0.025 0.000 0.722 354 K HN 0.317 nan 8.250 nan 0.000 0.446 355 S N 0.646 116.319 115.700 -0.044 0.000 2.474 355 S HA -0.064 4.408 4.470 0.004 0.000 0.235 355 S C 0.779 175.347 174.600 -0.053 0.000 0.997 355 S CA 0.210 58.394 58.200 -0.027 0.000 0.949 355 S CB -0.391 62.817 63.200 0.014 0.000 0.766 355 S HN 0.127 nan 8.310 nan 0.000 0.517 356 L N 2.824 123.989 121.223 -0.097 0.000 2.455 356 L HA 0.200 4.542 4.340 0.004 0.000 0.272 356 L C 1.122 178.010 176.870 0.030 0.000 1.174 356 L CA -0.478 54.320 54.840 -0.070 0.000 0.869 356 L CB 0.133 42.157 42.059 -0.058 0.000 1.130 356 L HN 0.357 nan 8.230 nan 0.000 0.474 357 R N 3.031 123.543 120.500 0.021 0.000 4.184 357 R HA -0.235 4.107 4.340 0.004 0.000 0.095 357 R C -0.090 176.303 176.300 0.155 0.000 0.374 357 R CA 1.083 57.229 56.100 0.077 0.000 0.751 357 R CB -0.179 30.143 30.300 0.036 0.000 1.194 357 R HN 0.716 nan 8.270 nan 0.000 0.202 358 K N 5.809 126.263 120.400 0.090 0.000 2.737 358 K HA 0.163 4.486 4.320 0.004 0.000 0.251 358 K C -1.547 175.060 176.600 0.012 0.000 1.280 358 K CA -0.159 56.163 56.287 0.057 0.000 1.219 358 K CB 0.198 32.715 32.500 0.028 0.000 1.587 358 K HN 0.671 nan 8.250 nan 0.000 0.279 359 P HA 0.325 nan 4.420 nan 0.000 0.291 359 P C 0.027 177.119 177.300 -0.347 0.000 1.341 359 P CA 0.066 63.026 63.100 -0.235 0.000 0.999 359 P CB 0.308 31.759 31.700 -0.414 0.000 1.501 360 F N -0.280 119.660 119.950 -0.017 0.000 2.724 360 F HA 0.357 4.886 4.527 0.004 0.000 0.306 360 F C 2.279 178.240 175.800 0.268 0.000 1.100 360 F CA 0.386 58.447 58.000 0.101 0.000 1.255 360 F CB -0.175 38.813 39.000 -0.019 0.000 1.072 360 F HN -0.089 nan 8.300 nan 0.000 0.589 361 G N -0.340 108.615 108.800 0.259 0.000 2.572 361 G HA2 -0.013 3.949 3.960 0.004 0.000 0.216 361 G HA3 -0.013 3.949 3.960 0.004 0.000 0.216 361 G C 0.922 175.894 174.900 0.121 0.000 1.133 361 G CA 1.039 46.231 45.100 0.153 0.000 0.791 361 G HN 0.400 nan 8.290 nan 0.000 0.538 362 D N 0.289 120.770 120.400 0.134 0.000 2.501 362 D HA 0.373 5.016 4.640 0.004 0.000 0.226 362 D C 1.382 177.768 176.300 0.144 0.000 1.198 362 D CA -0.019 54.038 54.000 0.095 0.000 0.830 362 D CB -0.452 40.379 40.800 0.052 0.000 1.014 362 D HN 0.376 nan 8.370 nan 0.000 0.496 363 F N -1.240 118.754 119.950 0.074 0.000 2.374 363 F HA 0.272 4.801 4.527 0.003 0.000 0.291 363 F C 1.768 177.671 175.800 0.171 0.000 1.084 363 F CA 0.504 58.574 58.000 0.117 0.000 1.413 363 F CB 0.303 39.386 39.000 0.139 0.000 1.099 363 F HN 0.033 nan 8.300 nan 0.000 0.534 364 M N 0.533 119.768 119.600 -0.607 0.000 2.510 364 M HA 0.048 4.531 4.480 0.004 0.000 0.256 364 M C 1.809 178.099 176.300 -0.017 0.000 1.132 364 M CA 0.578 55.609 55.300 -0.447 0.000 1.105 364 M CB -0.741 31.554 32.600 -0.509 0.000 1.375 364 M HN 0.190 nan 8.290 nan 0.000 0.477 365 E N 0.729 120.966 120.200 0.062 0.000 2.070 365 E HA -0.167 4.186 4.350 0.004 0.000 0.197 365 E C -0.697 175.980 176.600 0.128 0.000 1.004 365 E CA 1.593 58.080 56.400 0.146 0.000 0.805 365 E CB -1.522 28.223 29.700 0.076 0.000 0.744 365 E HN 0.328 nan 8.360 nan 0.000 0.451 366 P HA -0.074 nan 4.420 nan 0.000 0.221 366 P C 1.014 178.336 177.300 0.037 0.000 1.150 366 P CA 1.248 64.374 63.100 0.043 0.000 0.800 366 P CB 0.096 31.797 31.700 0.001 0.000 0.787 367 K N -1.158 119.219 120.400 -0.038 0.000 2.057 367 K HA -0.039 4.283 4.320 0.004 0.000 0.206 367 K C 1.697 178.282 176.600 -0.026 0.000 1.050 367 K CA 1.270 57.501 56.287 -0.092 0.000 0.935 367 K CB -1.105 31.255 32.500 -0.234 0.000 0.715 367 K HN 0.060 nan 8.250 nan 0.000 0.439 368 F N 1.201 121.171 119.950 0.034 0.000 2.171 368 F HA -0.152 4.377 4.527 0.004 0.000 0.300 368 F C 2.256 178.086 175.800 0.050 0.000 1.090 368 F CA 1.242 59.265 58.000 0.039 0.000 1.293 368 F CB -0.328 38.677 39.000 0.008 0.000 1.013 368 F HN 0.056 nan 8.300 nan 0.000 0.486 369 E N -0.064 120.272 120.200 0.228 0.000 2.031 369 E HA -0.236 4.116 4.350 0.004 0.000 0.193 369 E C 2.062 178.744 176.600 0.137 0.000 0.994 369 E CA 1.405 57.897 56.400 0.153 0.000 0.800 369 E CB -0.651 29.125 29.700 0.126 0.000 0.752 369 E HN 0.315 nan 8.360 nan 0.000 0.447 370 F N 0.743 120.712 119.950 0.032 0.000 2.095 370 F HA -0.227 4.302 4.527 0.003 0.000 0.298 370 F C 2.010 177.858 175.800 0.080 0.000 1.104 370 F CA 1.954 59.971 58.000 0.028 0.000 1.232 370 F CB -0.760 38.215 39.000 -0.043 0.000 0.987 370 F HN 0.077 nan 8.300 nan 0.000 0.475 371 A N -0.056 122.726 122.820 -0.063 0.000 1.902 371 A HA -0.131 4.191 4.320 0.004 0.000 0.217 371 A C 2.335 179.882 177.584 -0.062 0.000 1.181 371 A CA 2.002 53.979 52.037 -0.101 0.000 0.623 371 A CB -1.435 17.591 19.000 0.042 0.000 0.818 371 A HN 0.317 nan 8.150 nan 0.000 0.443 372 V N -0.070 119.849 119.914 0.008 0.000 2.295 372 V HA -0.280 3.842 4.120 0.004 0.000 0.246 372 V C 2.469 178.535 176.094 -0.047 0.000 1.049 372 V CA 2.503 64.814 62.300 0.018 0.000 1.024 372 V CB -0.630 31.228 31.823 0.058 0.000 0.648 372 V HN 0.570 nan 8.190 nan 0.000 0.447 373 K N -0.919 119.429 120.400 -0.087 0.000 2.155 373 K HA -0.096 4.227 4.320 0.004 0.000 0.203 373 K C 1.967 178.464 176.600 -0.172 0.000 1.052 373 K CA 1.382 57.605 56.287 -0.107 0.000 0.948 373 K CB -0.280 32.177 32.500 -0.071 0.000 0.728 373 K HN 0.428 nan 8.250 nan 0.000 0.448 374 F N 2.151 121.818 119.950 -0.472 0.000 2.163 374 F HA -0.106 4.423 4.527 0.003 0.000 0.297 374 F C 1.529 177.163 175.800 -0.276 0.000 1.094 374 F CA 1.231 58.939 58.000 -0.487 0.000 1.290 374 F CB -0.025 38.458 39.000 -0.861 0.000 1.017 374 F HN 0.001 nan 8.300 nan 0.000 0.483 375 N N 0.740 119.382 118.700 -0.097 0.000 2.453 375 N HA -0.089 4.653 4.740 0.004 0.000 0.183 375 N C 1.821 177.248 175.510 -0.138 0.000 1.041 375 N CA 1.013 54.011 53.050 -0.088 0.000 0.900 375 N CB -0.606 37.891 38.487 0.015 0.000 0.961 375 N HN 0.392 nan 8.380 nan 0.000 0.443 376 A N 0.599 123.330 122.820 -0.149 0.000 2.121 376 A HA -0.013 4.309 4.320 0.004 0.000 0.218 376 A C 2.081 179.555 177.584 -0.184 0.000 1.154 376 A CA 0.598 52.556 52.037 -0.132 0.000 0.679 376 A CB -0.509 18.428 19.000 -0.105 0.000 0.795 376 A HN 0.240 nan 8.150 nan 0.000 0.458 377 L N -1.020 120.024 121.223 -0.299 0.000 2.362 377 L HA -0.081 4.262 4.340 0.004 0.000 0.219 377 L C 0.346 177.027 176.870 -0.315 0.000 1.134 377 L CA 0.780 55.401 54.840 -0.365 0.000 0.807 377 L CB -0.703 41.015 42.059 -0.569 0.000 0.927 377 L HN 0.493 nan 8.230 nan 0.000 0.447 378 E N 0.416 120.485 120.200 -0.220 0.000 2.389 378 E HA -0.213 4.140 4.350 0.004 0.000 0.243 378 E C -0.231 176.348 176.600 -0.035 0.000 1.154 378 E CA -0.001 56.344 56.400 -0.092 0.000 0.723 378 E CB -1.788 27.900 29.700 -0.020 0.000 1.261 378 E HN 0.455 nan 8.360 nan 0.000 0.390 379 L N 1.191 122.325 121.223 -0.148 0.000 2.439 379 L HA 0.180 4.522 4.340 0.004 0.000 0.269 379 L C 1.027 177.923 176.870 0.043 0.000 1.179 379 L CA -0.018 54.781 54.840 -0.069 0.000 0.828 379 L CB 0.223 42.160 42.059 -0.202 0.000 1.106 379 L HN 0.158 nan 8.230 nan 0.000 0.467 380 D N -0.842 119.609 120.400 0.085 0.000 2.592 380 D HA 0.136 4.778 4.640 0.004 0.000 0.259 380 D C 0.288 176.606 176.300 0.030 0.000 1.144 380 D CA -0.642 53.389 54.000 0.053 0.000 1.080 380 D CB 0.609 41.421 40.800 0.021 0.000 1.225 380 D HN 0.332 nan 8.370 nan 0.000 0.619 381 D N -0.603 119.823 120.400 0.042 0.000 2.149 381 D HA -0.171 4.471 4.640 0.004 0.000 0.198 381 D C 2.002 178.204 176.300 -0.163 0.000 0.990 381 D CA 2.046 56.006 54.000 -0.066 0.000 0.839 381 D CB -0.243 40.663 40.800 0.178 0.000 0.948 381 D HN 0.503 nan 8.370 nan 0.000 0.460 382 S N 1.083 116.772 115.700 -0.018 0.000 2.368 382 S HA -0.172 4.300 4.470 0.004 0.000 0.225 382 S C 1.530 176.125 174.600 -0.008 0.000 1.030 382 S CA 1.104 59.278 58.200 -0.043 0.000 0.999 382 S CB -0.204 62.860 63.200 -0.227 0.000 0.844 382 S HN 0.094 nan 8.310 nan 0.000 0.459 383 D N 2.131 122.539 120.400 0.013 0.000 2.097 383 D HA 0.011 4.653 4.640 0.004 0.000 0.197 383 D C 2.083 178.445 176.300 0.103 0.000 0.984 383 D CA 1.074 55.119 54.000 0.075 0.000 0.826 383 D CB -0.519 40.336 40.800 0.092 0.000 0.973 383 D HN 0.378 nan 8.370 nan 0.000 0.460 384 L N 0.927 122.177 121.223 0.045 0.000 2.131 384 L HA -0.124 4.218 4.340 0.004 0.000 0.210 384 L C 2.595 179.506 176.870 0.068 0.000 1.092 384 L CA 0.911 55.828 54.840 0.128 0.000 0.759 384 L CB -0.424 41.693 42.059 0.097 0.000 0.903 384 L HN -0.033 nan 8.230 nan 0.000 0.435 385 A N 0.589 123.288 122.820 -0.202 0.000 1.908 385 A HA -0.195 4.127 4.320 0.004 0.000 0.218 385 A C 2.188 179.934 177.584 0.271 0.000 1.181 385 A CA 1.758 53.774 52.037 -0.035 0.000 0.627 385 A CB -0.636 18.320 19.000 -0.074 0.000 0.818 385 A HN 0.410 nan 8.150 nan 0.000 0.445 386 I N -2.293 118.417 120.570 0.233 0.000 2.406 386 I HA -0.124 4.049 4.170 0.004 0.000 0.249 386 I C 2.340 178.643 176.117 0.310 0.000 1.122 386 I CA 1.125 62.586 61.300 0.268 0.000 1.431 386 I CB -0.435 37.700 38.000 0.224 0.000 1.087 386 I HN 0.371 nan 8.210 nan 0.000 0.424 387 F N 2.789 122.841 119.950 0.171 0.000 2.126 387 F HA -0.224 4.305 4.527 0.003 0.000 0.299 387 F C 2.313 178.224 175.800 0.186 0.000 1.096 387 F CA 1.862 59.970 58.000 0.180 0.000 1.255 387 F CB -0.350 38.764 39.000 0.191 0.000 0.997 387 F HN 0.077 nan 8.300 nan 0.000 0.479 388 I N -0.659 119.974 120.570 0.104 0.000 2.439 388 I HA 0.009 4.182 4.170 0.004 0.000 0.251 388 I C 2.255 178.434 176.117 0.104 0.000 1.139 388 I CA 1.457 62.752 61.300 -0.009 0.000 1.438 388 I CB -1.070 36.975 38.000 0.074 0.000 1.085 388 I HN 0.062 nan 8.210 nan 0.000 0.427 389 A N 1.420 124.390 122.820 0.251 0.000 1.877 389 A HA -0.108 4.215 4.320 0.004 0.000 0.216 389 A C 2.405 180.045 177.584 0.093 0.000 1.186 389 A CA 2.188 54.340 52.037 0.191 0.000 0.620 389 A CB -1.262 17.862 19.000 0.207 0.000 0.822 389 A HN 0.353 nan 8.150 nan 0.000 0.443 390 V N 0.422 120.383 119.914 0.078 0.000 2.282 390 V HA -0.340 3.782 4.120 0.004 0.000 0.249 390 V C 2.443 178.520 176.094 -0.029 0.000 1.057 390 V CA 2.295 64.623 62.300 0.048 0.000 1.032 390 V CB -0.741 31.139 31.823 0.094 0.000 0.645 390 V HN 0.596 nan 8.190 nan 0.000 0.447 391 I N -0.562 119.913 120.570 -0.159 0.000 2.163 391 I HA -0.290 3.883 4.170 0.004 0.000 0.243 391 I C 2.274 178.377 176.117 -0.024 0.000 1.085 391 I CA 1.917 63.124 61.300 -0.156 0.000 1.347 391 I CB -0.367 37.466 38.000 -0.279 0.000 1.044 391 I HN 0.261 nan 8.210 nan 0.000 0.408 392 I N 0.212 120.791 120.570 0.015 0.000 2.179 392 I HA -0.239 3.933 4.170 0.004 0.000 0.242 392 I C 1.233 177.428 176.117 0.130 0.000 1.088 392 I CA 0.934 62.278 61.300 0.074 0.000 1.357 392 I CB -0.184 37.836 38.000 0.034 0.000 1.051 392 I HN 0.148 nan 8.210 nan 0.000 0.409 393 L N 2.009 123.303 121.223 0.119 0.000 2.821 393 L HA 0.134 4.476 4.340 0.004 0.000 0.239 393 L C 0.085 177.008 176.870 0.088 0.000 1.391 393 L CA 0.575 55.496 54.840 0.134 0.000 1.231 393 L CB -1.315 40.824 42.059 0.134 0.000 1.598 393 L HN 0.090 nan 8.230 nan 0.000 0.428 394 S N 0.121 115.866 115.700 0.075 0.000 2.430 394 S HA 0.302 4.775 4.470 0.004 0.000 0.289 394 S C 1.423 176.042 174.600 0.032 0.000 1.143 394 S CA -0.388 57.838 58.200 0.043 0.000 1.067 394 S CB 1.580 64.796 63.200 0.027 0.000 0.964 394 S HN 0.616 nan 8.310 nan 0.000 0.485 395 G N 1.901 110.715 108.800 0.024 0.000 2.776 395 G HA2 -0.130 3.832 3.960 0.004 0.000 0.209 395 G HA3 -0.130 3.832 3.960 0.004 0.000 0.209 395 G C 0.941 175.835 174.900 -0.010 0.000 1.145 395 G CA 0.317 45.424 45.100 0.011 0.000 0.791 395 G HN 0.784 nan 8.290 nan 0.000 0.530 396 D N -0.185 120.200 120.400 -0.024 0.000 2.349 396 D HA 0.007 4.650 4.640 0.004 0.000 0.214 396 D C 0.562 176.797 176.300 -0.108 0.000 1.063 396 D CA -0.407 53.562 54.000 -0.052 0.000 0.847 396 D CB 0.026 40.799 40.800 -0.044 0.000 0.933 396 D HN -0.082 nan 8.370 nan 0.000 0.513 397 R N 2.294 122.723 120.500 -0.118 0.000 2.570 397 R HA 0.228 4.571 4.340 0.004 0.000 0.277 397 R C -2.090 174.074 176.300 -0.227 0.000 1.039 397 R CA -1.770 54.177 56.100 -0.254 0.000 1.065 397 R CB -0.732 29.487 30.300 -0.136 0.000 0.964 397 R HN 0.214 nan 8.270 nan 0.000 0.428 398 P HA 0.028 nan 4.420 nan 0.000 0.268 398 P C 0.547 177.826 177.300 -0.036 0.000 1.204 398 P CA 0.341 63.340 63.100 -0.167 0.000 0.768 398 P CB 0.527 32.121 31.700 -0.176 0.000 0.842 399 G N 1.713 110.511 108.800 -0.003 0.000 2.143 399 G HA2 -0.234 3.728 3.960 0.004 0.000 0.249 399 G HA3 -0.234 3.728 3.960 0.004 0.000 0.249 399 G C -0.029 174.888 174.900 0.028 0.000 0.981 399 G CA -0.322 44.797 45.100 0.031 0.000 0.665 399 G HN 0.469 nan 8.290 nan 0.000 0.528 400 L N 0.186 121.416 121.223 0.012 0.000 2.416 400 L HA 0.346 4.688 4.340 0.004 0.000 0.272 400 L C 2.021 178.891 176.870 0.001 0.000 1.161 400 L CA -0.532 54.313 54.840 0.009 0.000 0.845 400 L CB 0.802 42.862 42.059 0.001 0.000 1.119 400 L HN 0.104 nan 8.230 nan 0.000 0.464 401 L N 2.029 123.250 121.223 -0.003 0.000 2.168 401 L HA 0.071 4.413 4.340 0.004 0.000 0.203 401 L C 0.625 177.489 176.870 -0.010 0.000 1.078 401 L CA 0.676 55.511 54.840 -0.007 0.000 0.780 401 L CB -0.042 42.011 42.059 -0.010 0.000 0.939 401 L HN 0.622 nan 8.230 nan 0.000 0.451 402 N N -0.833 117.858 118.700 -0.015 0.000 2.617 402 N HA 0.170 4.912 4.740 0.004 0.000 0.263 402 N C 0.159 175.661 175.510 -0.013 0.000 1.074 402 N CA -0.114 52.927 53.050 -0.015 0.000 0.841 402 N CB 1.649 40.123 38.487 -0.021 0.000 1.221 402 N HN -0.236 nan 8.380 nan 0.000 0.529 403 V N 3.360 123.269 119.914 -0.007 0.000 2.871 403 V HA -0.081 4.041 4.120 0.004 0.000 0.256 403 V C 2.344 178.439 176.094 0.002 0.000 1.082 403 V CA 1.152 63.451 62.300 -0.002 0.000 1.105 403 V CB -0.409 31.414 31.823 -0.001 0.000 0.713 403 V HN 0.637 nan 8.190 nan 0.000 0.473 404 K N 1.099 121.498 120.400 -0.000 0.000 2.000 404 K HA -0.197 4.125 4.320 0.004 0.000 0.218 404 K C -0.163 176.441 176.600 0.005 0.000 1.053 404 K CA 2.326 58.615 56.287 0.003 0.000 0.946 404 K CB -1.127 31.373 32.500 0.000 0.000 0.723 404 K HN 0.417 nan 8.250 nan 0.000 0.446 405 P HA -0.124 nan 4.420 nan 0.000 0.221 405 P C 1.452 178.758 177.300 0.011 0.000 1.150 405 P CA 1.318 64.419 63.100 0.001 0.000 0.800 405 P CB -0.101 31.590 31.700 -0.014 0.000 0.787 406 I N 0.495 121.071 120.570 0.010 0.000 2.179 406 I HA -0.216 3.956 4.170 0.004 0.000 0.242 406 I C 2.500 178.642 176.117 0.042 0.000 1.088 406 I CA 1.637 62.954 61.300 0.029 0.000 1.357 406 I CB -0.775 37.240 38.000 0.024 0.000 1.051 406 I HN -0.029 nan 8.210 nan 0.000 0.409 407 E N 0.621 120.840 120.200 0.033 0.000 2.150 407 E HA -0.201 4.152 4.350 0.004 0.000 0.193 407 E C 1.654 178.279 176.600 0.042 0.000 0.985 407 E CA 1.009 57.432 56.400 0.038 0.000 0.814 407 E CB -0.036 29.682 29.700 0.029 0.000 0.752 407 E HN 0.453 nan 8.360 nan 0.000 0.466 408 D N 0.778 121.199 120.400 0.034 0.000 2.097 408 D HA -0.126 4.516 4.640 0.004 0.000 0.195 408 D C 1.981 178.307 176.300 0.043 0.000 0.989 408 D CA 0.870 54.890 54.000 0.033 0.000 0.827 408 D CB -0.179 40.635 40.800 0.023 0.000 0.966 408 D HN 0.164 nan 8.370 nan 0.000 0.456 409 I N 0.660 121.259 120.570 0.048 0.000 2.179 409 I HA -0.274 3.898 4.170 0.004 0.000 0.242 409 I C 2.600 178.762 176.117 0.076 0.000 1.088 409 I CA 1.100 62.438 61.300 0.063 0.000 1.357 409 I CB -0.273 37.773 38.000 0.077 0.000 1.051 409 I HN -0.000 nan 8.210 nan 0.000 0.409 410 Q N 0.530 120.377 119.800 0.079 0.000 2.124 410 Q HA -0.284 4.058 4.340 0.004 0.000 0.202 410 Q C 1.990 178.048 176.000 0.096 0.000 0.977 410 Q CA 1.811 57.668 55.803 0.091 0.000 0.850 410 Q CB -0.134 28.654 28.738 0.083 0.000 0.901 410 Q HN 0.499 nan 8.270 nan 0.000 0.429 411 D N -0.233 120.215 120.400 0.080 0.000 2.104 411 D HA -0.180 4.462 4.640 0.004 0.000 0.194 411 D C 1.269 177.617 176.300 0.079 0.000 0.994 411 D CA 1.334 55.382 54.000 0.080 0.000 0.830 411 D CB 0.090 40.926 40.800 0.060 0.000 0.959 411 D HN 0.248 nan 8.370 nan 0.000 0.452 412 N N -0.073 118.668 118.700 0.067 0.000 2.188 412 N HA -0.060 4.682 4.740 0.004 0.000 0.184 412 N C 1.986 177.543 175.510 0.079 0.000 1.018 412 N CA 0.544 53.631 53.050 0.061 0.000 0.858 412 N CB -0.184 38.332 38.487 0.048 0.000 0.989 412 N HN 0.225 nan 8.380 nan 0.000 0.426 413 L N 0.024 121.307 121.223 0.100 0.000 2.046 413 L HA -0.131 4.211 4.340 0.004 0.000 0.208 413 L C 1.962 178.928 176.870 0.160 0.000 1.077 413 L CA 0.849 55.766 54.840 0.128 0.000 0.747 413 L CB -0.465 41.675 42.059 0.136 0.000 0.896 413 L HN 0.194 nan 8.230 nan 0.000 0.432 414 L N -0.774 120.556 121.223 0.179 0.000 2.046 414 L HA -0.242 4.100 4.340 0.004 0.000 0.208 414 L C 2.772 179.726 176.870 0.140 0.000 1.077 414 L CA 1.348 56.350 54.840 0.271 0.000 0.747 414 L CB -0.477 41.764 42.059 0.303 0.000 0.896 414 L HN 0.330 nan 8.230 nan 0.000 0.432 415 Q N -0.504 119.332 119.800 0.062 0.000 2.084 415 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 415 Q C 2.440 178.417 176.000 -0.038 0.000 0.978 415 Q CA 1.570 57.356 55.803 -0.029 0.000 0.844 415 Q CB -0.271 28.466 28.738 -0.002 0.000 0.898 415 Q HN 0.579 nan 8.270 nan 0.000 0.426 416 A N 0.907 123.744 122.820 0.027 0.000 1.902 416 A HA -0.173 4.149 4.320 0.004 0.000 0.217 416 A C 2.045 179.656 177.584 0.045 0.000 1.181 416 A CA 1.120 53.181 52.037 0.039 0.000 0.623 416 A CB -0.581 18.465 19.000 0.077 0.000 0.818 416 A HN 0.339 nan 8.150 nan 0.000 0.443 417 L N 0.224 121.506 121.223 0.098 0.000 2.017 417 L HA -0.155 4.188 4.340 0.004 0.000 0.208 417 L C 2.273 179.164 176.870 0.034 0.000 1.073 417 L CA 2.752 57.687 54.840 0.159 0.000 0.745 417 L CB -0.755 41.514 42.059 0.351 0.000 0.894 417 L HN 0.617 nan 8.230 nan 0.000 0.432 418 E N -0.823 119.223 120.200 -0.257 0.000 2.058 418 E HA -0.281 4.071 4.350 0.004 0.000 0.194 418 E C 2.217 178.658 176.600 -0.265 0.000 0.997 418 E CA 1.673 57.684 56.400 -0.649 0.000 0.801 418 E CB -0.288 28.716 29.700 -1.159 0.000 0.746 418 E HN 0.442 nan 8.360 nan 0.000 0.450 419 L N 1.350 122.474 121.223 -0.166 0.000 2.017 419 L HA -0.224 4.118 4.340 0.004 0.000 0.208 419 L C 2.562 179.410 176.870 -0.037 0.000 1.073 419 L CA 2.303 57.092 54.840 -0.085 0.000 0.745 419 L CB -0.882 41.143 42.059 -0.057 0.000 0.894 419 L HN 0.198 nan 8.230 nan 0.000 0.432 420 Q N -0.264 119.531 119.800 -0.008 0.000 2.077 420 Q HA -0.235 4.107 4.340 0.004 0.000 0.206 420 Q C 2.074 178.104 176.000 0.050 0.000 0.989 420 Q CA 2.548 58.363 55.803 0.020 0.000 0.853 420 Q CB -0.673 28.096 28.738 0.051 0.000 0.907 420 Q HN 0.635 nan 8.270 nan 0.000 0.418 421 L N -0.181 121.088 121.223 0.076 0.000 2.046 421 L HA -0.167 4.175 4.340 0.004 0.000 0.208 421 L C 2.532 179.466 176.870 0.107 0.000 1.077 421 L CA 1.563 56.488 54.840 0.142 0.000 0.747 421 L CB -0.467 41.659 42.059 0.113 0.000 0.896 421 L HN 0.208 nan 8.230 nan 0.000 0.432 422 K N 0.183 120.599 120.400 0.027 0.000 2.063 422 K HA -0.157 4.165 4.320 0.004 0.000 0.208 422 K C 2.086 178.690 176.600 0.006 0.000 1.048 422 K CA 1.292 57.585 56.287 0.009 0.000 0.928 422 K CB -0.148 32.334 32.500 -0.030 0.000 0.713 422 K HN 0.256 nan 8.250 nan 0.000 0.442 423 L N 0.327 121.545 121.223 -0.009 0.000 2.131 423 L HA -0.099 4.243 4.340 0.004 0.000 0.206 423 L C 2.116 178.947 176.870 -0.064 0.000 1.087 423 L CA 0.711 55.531 54.840 -0.033 0.000 0.767 423 L CB -0.267 41.770 42.059 -0.037 0.000 0.917 423 L HN 0.171 nan 8.230 nan 0.000 0.441 424 N N -0.956 117.696 118.700 -0.080 0.000 2.376 424 N HA -0.092 4.651 4.740 0.004 0.000 0.177 424 N C 0.502 175.752 175.510 -0.433 0.000 1.024 424 N CA 0.856 53.760 53.050 -0.243 0.000 0.893 424 N CB 0.313 38.651 38.487 -0.249 0.000 0.980 424 N HN 0.273 nan 8.380 nan 0.000 0.439 425 H N -0.646 118.400 119.070 -0.039 0.000 2.379 425 H HA 0.238 4.796 4.556 0.004 0.000 0.229 425 H C -1.787 173.523 175.328 -0.031 0.000 1.423 425 H CA -1.245 54.781 56.048 -0.038 0.000 1.375 425 H CB 1.395 31.131 29.762 -0.044 0.000 1.592 425 H HN 0.278 nan 8.280 nan 0.000 0.507 426 P HA -0.138 nan 4.420 nan 0.000 0.218 426 P C 0.770 178.084 177.300 0.022 0.000 1.149 426 P CA 1.082 64.193 63.100 0.018 0.000 0.817 426 P CB 0.447 32.143 31.700 -0.008 0.000 0.785 427 E N -0.547 119.669 120.200 0.026 0.000 2.494 427 E HA 0.086 4.438 4.350 0.004 0.000 0.193 427 E C 0.267 176.879 176.600 0.020 0.000 1.074 427 E CA 0.035 56.446 56.400 0.018 0.000 0.867 427 E CB -0.085 29.621 29.700 0.011 0.000 0.924 427 E HN 0.049 nan 8.360 nan 0.000 0.502 428 S N 1.272 116.992 115.700 0.033 0.000 2.665 428 S HA 0.124 4.596 4.470 0.004 0.000 0.230 428 S C -0.287 174.313 174.600 0.001 0.000 1.326 428 S CA -0.325 57.881 58.200 0.011 0.000 1.055 428 S CB 0.710 63.913 63.200 0.004 0.000 1.178 428 S HN 0.071 nan 8.310 nan 0.000 0.489 429 S N 3.048 118.748 115.700 -0.002 0.000 2.544 429 S HA 0.026 4.498 4.470 0.004 0.000 0.290 429 S C 0.652 175.255 174.600 0.004 0.000 1.276 429 S CA 0.302 58.505 58.200 0.004 0.000 1.075 429 S CB 0.033 63.234 63.200 0.002 0.000 0.849 429 S HN 0.700 nan 8.310 nan 0.000 0.494 430 Q N 1.536 121.352 119.800 0.027 0.000 2.481 430 Q HA -0.212 4.130 4.340 0.004 0.000 0.272 430 Q C 0.552 176.570 176.000 0.030 0.000 1.157 430 Q CA 0.701 56.531 55.803 0.045 0.000 0.935 430 Q CB -2.095 26.659 28.738 0.027 0.000 1.338 430 Q HN 0.782 nan 8.270 nan 0.000 0.494 431 L N -0.726 120.508 121.223 0.018 0.000 2.046 431 L HA -0.095 4.247 4.340 0.004 0.000 0.208 431 L C 1.849 178.730 176.870 0.018 0.000 1.077 431 L CA 2.200 57.015 54.840 -0.040 0.000 0.747 431 L CB -0.529 41.467 42.059 -0.105 0.000 0.896 431 L HN 0.358 nan 8.230 nan 0.000 0.432 432 F N 0.561 120.475 119.950 -0.060 0.000 2.065 432 F HA -0.288 4.240 4.527 0.002 0.000 0.298 432 F C 2.327 178.122 175.800 -0.008 0.000 1.112 432 F CA 1.860 59.846 58.000 -0.023 0.000 1.212 432 F CB -0.941 38.063 39.000 0.008 0.000 0.975 432 F HN 0.163 nan 8.300 nan 0.000 0.476 433 A N 0.077 122.870 122.820 -0.045 0.000 1.902 433 A HA -0.206 4.117 4.320 0.004 0.000 0.217 433 A C 2.279 179.795 177.584 -0.114 0.000 1.181 433 A CA 1.892 53.847 52.037 -0.136 0.000 0.623 433 A CB -0.721 18.266 19.000 -0.022 0.000 0.818 433 A HN 0.483 nan 8.150 nan 0.000 0.443 434 K N -0.938 119.412 120.400 -0.082 0.000 2.057 434 K HA -0.127 4.195 4.320 0.004 0.000 0.207 434 K C 1.936 178.468 176.600 -0.113 0.000 1.049 434 K CA 1.383 57.617 56.287 -0.088 0.000 0.931 434 K CB -0.377 32.061 32.500 -0.103 0.000 0.714 434 K HN 0.389 nan 8.250 nan 0.000 0.440 435 L N 1.582 122.704 121.223 -0.168 0.000 1.994 435 L HA -0.139 4.204 4.340 0.004 0.000 0.208 435 L C 1.909 178.730 176.870 -0.082 0.000 1.071 435 L CA 1.537 56.241 54.840 -0.227 0.000 0.745 435 L CB -0.506 41.358 42.059 -0.325 0.000 0.892 435 L HN 0.130 nan 8.230 nan 0.000 0.431 436 L N -0.280 120.885 121.223 -0.097 0.000 2.079 436 L HA -0.264 4.078 4.340 0.004 0.000 0.210 436 L C 2.702 179.602 176.870 0.049 0.000 1.081 436 L CA 1.879 56.712 54.840 -0.010 0.000 0.752 436 L CB -0.813 41.114 42.059 -0.220 0.000 0.896 436 L HN 0.568 nan 8.230 nan 0.000 0.433 437 Q N -0.567 119.236 119.800 0.005 0.000 2.369 437 Q HA -0.149 4.193 4.340 0.004 0.000 0.206 437 Q C 1.669 177.734 176.000 0.108 0.000 0.963 437 Q CA 0.592 56.420 55.803 0.042 0.000 0.894 437 Q CB -0.121 28.624 28.738 0.012 0.000 0.965 437 Q HN 0.285 nan 8.270 nan 0.000 0.475 438 K N 1.034 121.526 120.400 0.154 0.000 2.281 438 K HA -0.044 4.279 4.320 0.004 0.000 0.203 438 K C 1.832 178.647 176.600 0.358 0.000 1.046 438 K CA 1.143 57.612 56.287 0.303 0.000 0.938 438 K CB -0.258 32.487 32.500 0.408 0.000 0.737 438 K HN 0.452 nan 8.250 nan 0.000 0.458 439 M N 0.508 120.289 119.600 0.302 0.000 2.279 439 M HA -0.156 4.327 4.480 0.004 0.000 0.264 439 M C 2.182 178.554 176.300 0.119 0.000 1.062 439 M CA 1.933 57.370 55.300 0.228 0.000 1.099 439 M CB -0.812 31.902 32.600 0.191 0.000 1.394 439 M HN 0.240 nan 8.290 nan 0.000 0.426 440 T N -1.928 112.692 114.554 0.110 0.000 2.701 440 T HA -0.143 4.209 4.350 0.004 0.000 0.263 440 T C 1.364 176.095 174.700 0.052 0.000 1.040 440 T CA 1.659 63.798 62.100 0.065 0.000 1.147 440 T CB -0.475 68.428 68.868 0.058 0.000 0.865 440 T HN 0.204 nan 8.240 nan 0.000 0.426 441 D N 1.132 121.592 120.400 0.101 0.000 2.144 441 D HA 0.047 4.689 4.640 0.004 0.000 0.199 441 D C 2.159 178.400 176.300 -0.098 0.000 0.984 441 D CA 0.554 54.606 54.000 0.087 0.000 0.834 441 D CB -0.507 40.453 40.800 0.267 0.000 0.955 441 D HN 0.312 nan 8.370 nan 0.000 0.465 442 L N 0.333 121.460 121.223 -0.159 0.000 1.989 442 L HA -0.197 4.146 4.340 0.004 0.000 0.211 442 L C 2.607 179.351 176.870 -0.210 0.000 1.071 442 L CA 1.302 55.907 54.840 -0.392 0.000 0.749 442 L CB -0.154 41.787 42.059 -0.197 0.000 0.890 442 L HN 0.022 nan 8.230 nan 0.000 0.431 443 R N -0.659 119.792 120.500 -0.081 0.000 2.096 443 R HA -0.215 4.127 4.340 0.004 0.000 0.235 443 R C 2.186 178.449 176.300 -0.061 0.000 1.127 443 R CA 1.433 57.506 56.100 -0.044 0.000 0.968 443 R CB -0.287 30.007 30.300 -0.011 0.000 0.861 443 R HN 0.517 nan 8.270 nan 0.000 0.440 444 Q N 0.338 120.096 119.800 -0.070 0.000 2.084 444 Q HA -0.145 4.198 4.340 0.004 0.000 0.202 444 Q C 2.069 178.007 176.000 -0.105 0.000 0.978 444 Q CA 1.099 56.863 55.803 -0.064 0.000 0.844 444 Q CB 0.106 28.820 28.738 -0.039 0.000 0.898 444 Q HN 0.197 nan 8.270 nan 0.000 0.426 445 I N 0.255 120.706 120.570 -0.198 0.000 2.151 445 I HA -0.260 3.913 4.170 0.004 0.000 0.243 445 I C 2.350 178.313 176.117 -0.256 0.000 1.080 445 I CA 1.095 62.206 61.300 -0.316 0.000 1.339 445 I CB -1.214 36.413 38.000 -0.622 0.000 1.039 445 I HN 0.140 nan 8.210 nan 0.000 0.409 446 V N 0.516 120.335 119.914 -0.160 0.000 2.307 446 V HA -0.252 3.870 4.120 0.004 0.000 0.245 446 V C 2.556 178.644 176.094 -0.009 0.000 1.045 446 V CA 2.228 64.534 62.300 0.011 0.000 1.024 446 V CB -1.028 30.829 31.823 0.057 0.000 0.651 446 V HN 0.413 nan 8.190 nan 0.000 0.449 447 T N 0.588 115.121 114.554 -0.034 0.000 2.665 447 T HA -0.261 4.091 4.350 0.004 0.000 0.268 447 T C 1.799 176.489 174.700 -0.016 0.000 1.035 447 T CA 2.038 64.121 62.100 -0.028 0.000 1.151 447 T CB -0.320 68.534 68.868 -0.024 0.000 0.862 447 T HN 0.852 nan 8.240 nan 0.000 0.438 448 E N 0.231 120.422 120.200 -0.015 0.000 2.208 448 E HA -0.198 4.154 4.350 0.004 0.000 0.193 448 E C 1.993 178.609 176.600 0.026 0.000 0.988 448 E CA 1.125 57.521 56.400 -0.007 0.000 0.828 448 E CB -0.372 29.318 29.700 -0.015 0.000 0.763 448 E HN 0.640 nan 8.360 nan 0.000 0.478 449 H N 1.303 120.360 119.070 -0.021 0.000 2.389 449 H HA -0.081 4.477 4.556 0.003 0.000 0.299 449 H C 2.200 177.576 175.328 0.081 0.000 1.081 449 H CA 2.249 58.338 56.048 0.067 0.000 1.345 449 H CB 0.035 29.881 29.762 0.140 0.000 1.393 449 H HN 0.178 nan 8.280 nan 0.000 0.520 450 V N 0.010 119.936 119.914 0.019 0.000 2.343 450 V HA -0.244 3.878 4.120 0.004 0.000 0.247 450 V C 2.104 178.152 176.094 -0.077 0.000 1.051 450 V CA 2.025 64.300 62.300 -0.042 0.000 1.036 450 V CB -0.936 30.851 31.823 -0.060 0.000 0.654 450 V HN 0.734 nan 8.190 nan 0.000 0.451 451 Q N 0.086 119.846 119.800 -0.068 0.000 2.378 451 Q HA -0.089 4.254 4.340 0.004 0.000 0.205 451 Q C 2.122 178.059 176.000 -0.106 0.000 0.954 451 Q CA 1.685 57.445 55.803 -0.071 0.000 0.901 451 Q CB -0.322 28.385 28.738 -0.051 0.000 0.981 451 Q HN 0.601 nan 8.270 nan 0.000 0.483 452 L N 0.811 121.950 121.223 -0.140 0.000 2.109 452 L HA -0.031 4.311 4.340 0.004 0.000 0.207 452 L C 2.118 178.837 176.870 -0.252 0.000 1.086 452 L CA 1.267 55.989 54.840 -0.197 0.000 0.760 452 L CB -0.267 41.687 42.059 -0.174 0.000 0.910 452 L HN 0.233 nan 8.230 nan 0.000 0.437 453 L N -0.565 120.519 121.223 -0.231 0.000 2.046 453 L HA -0.245 4.097 4.340 0.004 0.000 0.208 453 L C 3.029 179.837 176.870 -0.103 0.000 1.077 453 L CA 1.678 56.439 54.840 -0.132 0.000 0.747 453 L CB -1.264 40.766 42.059 -0.049 0.000 0.896 453 L HN 0.495 nan 8.230 nan 0.000 0.432 454 Q N -0.344 119.400 119.800 -0.093 0.000 2.224 454 Q HA -0.094 4.248 4.340 0.004 0.000 0.203 454 Q C 2.212 178.160 176.000 -0.087 0.000 0.970 454 Q CA 1.812 57.573 55.803 -0.069 0.000 0.865 454 Q CB -1.022 27.684 28.738 -0.053 0.000 0.922 454 Q HN 0.407 nan 8.270 nan 0.000 0.445 455 V N 0.323 120.163 119.914 -0.123 0.000 2.346 455 V HA -0.159 3.963 4.120 0.004 0.000 0.244 455 V C 2.422 178.413 176.094 -0.171 0.000 1.037 455 V CA 1.500 63.717 62.300 -0.139 0.000 1.029 455 V CB -0.408 31.321 31.823 -0.158 0.000 0.663 455 V HN 0.668 nan 8.190 nan 0.000 0.454 456 I N 0.549 120.970 120.570 -0.248 0.000 2.264 456 I HA -0.297 3.875 4.170 0.004 0.000 0.248 456 I C 2.815 178.839 176.117 -0.155 0.000 1.111 456 I CA 2.081 63.201 61.300 -0.299 0.000 1.382 456 I CB -0.569 37.121 38.000 -0.516 0.000 1.060 456 I HN 0.397 nan 8.210 nan 0.000 0.418 457 K N 1.132 121.472 120.400 -0.100 0.000 1.973 457 K HA -0.138 4.184 4.320 0.004 0.000 0.210 457 K C 2.408 178.986 176.600 -0.037 0.000 1.045 457 K CA 1.954 58.216 56.287 -0.041 0.000 0.937 457 K CB -1.496 30.994 32.500 -0.018 0.000 0.721 457 K HN 0.377 nan 8.250 nan 0.000 0.438 458 K N 1.188 121.562 120.400 -0.044 0.000 2.520 458 K HA -0.082 4.240 4.320 0.004 0.000 0.197 458 K C 1.995 178.572 176.600 -0.039 0.000 1.043 458 K CA 2.161 58.426 56.287 -0.036 0.000 0.944 458 K CB -1.113 31.364 32.500 -0.038 0.000 0.770 458 K HN 0.883 nan 8.250 nan 0.000 0.480 459 T N -3.487 111.036 114.554 -0.053 0.000 3.058 459 T HA 0.228 4.580 4.350 0.004 0.000 0.278 459 T C -0.341 174.335 174.700 -0.039 0.000 0.974 459 T CA -0.364 61.706 62.100 -0.051 0.000 0.893 459 T CB 0.429 69.254 68.868 -0.072 0.000 1.138 459 T HN 0.208 nan 8.240 nan 0.000 0.529 460 E N 1.322 121.503 120.200 -0.031 0.000 2.220 460 E HA 0.291 4.643 4.350 0.004 0.000 0.256 460 E C 0.160 176.760 176.600 -0.001 0.000 0.881 460 E CA -0.244 56.150 56.400 -0.010 0.000 0.766 460 E CB 1.778 31.476 29.700 -0.004 0.000 1.187 460 E HN 0.146 nan 8.360 nan 0.000 0.419 461 T N 1.059 115.610 114.554 -0.005 0.000 3.023 461 T HA -0.057 4.295 4.350 0.004 0.000 0.266 461 T C 0.291 174.983 174.700 -0.013 0.000 1.093 461 T CA 0.746 62.840 62.100 -0.010 0.000 1.129 461 T CB 0.167 69.025 68.868 -0.017 0.000 0.899 461 T HN 0.089 nan 8.240 nan 0.000 0.491 462 D N 1.600 121.995 120.400 -0.008 0.000 2.889 462 D HA 0.286 4.928 4.640 0.004 0.000 0.243 462 D C 0.102 176.417 176.300 0.025 0.000 1.270 462 D CA 0.096 54.090 54.000 -0.009 0.000 0.838 462 D CB 0.104 40.888 40.800 -0.027 0.000 1.040 462 D HN 0.444 nan 8.370 nan 0.000 0.480 466 H N -0.281 118.816 119.070 0.046 0.000 2.926 466 H HA 0.197 4.755 4.556 0.004 0.000 0.249 466 H C -1.199 174.173 175.328 0.073 0.000 0.963 466 H CA 0.995 57.084 56.048 0.067 0.000 1.158 466 H CB 1.007 30.807 29.762 0.064 0.000 1.445 466 H HN 0.552 nan 8.280 nan 0.000 0.452 467 P HA -0.149 nan 4.420 nan 0.000 0.216 467 P C 1.805 179.116 177.300 0.018 0.000 1.150 467 P CA 0.843 64.003 63.100 0.100 0.000 0.843 467 P CB 0.142 31.899 31.700 0.096 0.000 0.787 468 L N -1.305 119.929 121.223 0.018 0.000 2.017 468 L HA -0.121 4.222 4.340 0.004 0.000 0.208 468 L C 2.464 179.327 176.870 -0.011 0.000 1.073 468 L CA 1.611 56.451 54.840 0.001 0.000 0.745 468 L CB -1.747 40.317 42.059 0.009 0.000 0.894 468 L HN -0.028 nan 8.230 nan 0.000 0.432 469 L N -1.267 119.946 121.223 -0.016 0.000 2.012 469 L HA -0.298 4.044 4.340 0.004 0.000 0.210 469 L C 2.628 179.536 176.870 0.064 0.000 1.073 469 L CA 1.294 56.162 54.840 0.046 0.000 0.748 469 L CB -0.397 41.661 42.059 -0.003 0.000 0.891 469 L HN 0.398 nan 8.230 nan 0.000 0.431 470 Q N -0.483 119.236 119.800 -0.135 0.000 2.112 470 Q HA -0.293 4.049 4.340 0.004 0.000 0.206 470 Q C 2.090 178.099 176.000 0.015 0.000 0.987 470 Q CA 1.899 57.664 55.803 -0.063 0.000 0.858 470 Q CB 0.032 28.721 28.738 -0.081 0.000 0.905 470 Q HN 0.299 nan 8.270 nan 0.000 0.420 471 E N 0.426 120.619 120.200 -0.011 0.000 2.077 471 E HA -0.158 4.194 4.350 0.004 0.000 0.193 471 E C 1.612 178.169 176.600 -0.073 0.000 0.989 471 E CA 1.136 57.521 56.400 -0.026 0.000 0.800 471 E CB -0.113 29.571 29.700 -0.027 0.000 0.746 471 E HN 0.387 nan 8.360 nan 0.000 0.452 472 I N -0.916 119.573 120.570 -0.134 0.000 2.252 472 I HA -0.228 3.945 4.170 0.004 0.000 0.245 472 I C 1.210 177.048 176.117 -0.464 0.000 1.102 472 I CA 1.086 62.161 61.300 -0.376 0.000 1.385 472 I CB -0.141 37.476 38.000 -0.638 0.000 1.064 472 I HN 0.121 nan 8.210 nan 0.000 0.414 473 Y N 0.835 121.170 120.300 0.058 0.000 2.458 473 Y HA -0.023 4.529 4.550 0.004 0.000 0.256 473 Y C 2.295 178.224 175.900 0.047 0.000 1.159 473 Y CA -0.116 58.040 58.100 0.094 0.000 1.261 473 Y CB -0.497 38.110 38.460 0.245 0.000 1.119 473 Y HN -0.014 nan 8.280 nan 0.000 0.524 474 K N -0.479 119.983 120.400 0.104 0.000 2.049 474 K HA -0.236 4.086 4.320 0.004 0.000 0.219 474 K C 0.241 176.888 176.600 0.078 0.000 1.056 474 K CA 1.984 58.317 56.287 0.076 0.000 0.946 474 K CB -0.644 31.878 32.500 0.037 0.000 0.723 474 K HN 0.334 nan 8.250 nan 0.000 0.453 475 D N -1.495 118.942 120.400 0.061 0.000 2.301 475 D HA 0.526 5.168 4.640 0.004 0.000 0.187 475 D C -1.029 175.300 176.300 0.049 0.000 1.264 475 D CA 0.592 54.636 54.000 0.072 0.000 0.849 475 D CB 0.789 41.639 40.800 0.083 0.000 1.828 475 D HN 0.647 nan 8.370 nan 0.000 0.526 476 L N 0.000 121.242 121.223 0.031 0.000 2.949 476 L HA 0.000 4.342 4.340 0.004 0.000 0.249 476 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 476 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502