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 1rdt_1_D DATA FIRST_RESID 206 DATA SEQUENCE AESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 A HA 0.000 nan 4.320 nan 0.000 0.244 206 A C 0.000 177.583 177.584 -0.001 0.000 1.274 206 A CA 0.000 52.038 52.037 0.002 0.000 0.836 206 A CB 0.000 19.003 19.000 0.005 0.000 0.831 207 E N 1.067 121.266 120.200 -0.002 0.000 2.383 207 E HA 0.465 4.818 4.350 0.005 0.000 0.264 207 E C 0.917 177.515 176.600 -0.004 0.000 1.050 207 E CA 0.617 57.015 56.400 -0.003 0.000 0.896 207 E CB 0.895 30.594 29.700 -0.002 0.000 0.982 207 E HN 0.494 nan 8.360 nan 0.000 0.424 208 S N 3.086 118.782 115.700 -0.007 0.000 2.402 208 S HA -0.243 4.230 4.470 0.005 0.000 0.233 208 S C 1.703 176.300 174.600 -0.004 0.000 1.030 208 S CA 1.238 59.432 58.200 -0.009 0.000 1.003 208 S CB -0.490 62.702 63.200 -0.013 0.000 0.813 208 S HN 0.681 nan 8.310 nan 0.000 0.477 209 A N 2.048 124.866 122.820 -0.002 0.000 1.933 209 A HA -0.165 4.158 4.320 0.005 0.000 0.218 209 A C 1.859 179.447 177.584 0.006 0.000 1.175 209 A CA 1.579 53.617 52.037 0.002 0.000 0.628 209 A CB -0.532 18.469 19.000 0.002 0.000 0.814 209 A HN 0.399 nan 8.150 nan 0.000 0.444 210 D N 0.186 120.588 120.400 0.005 0.000 2.097 210 D HA -0.100 4.544 4.640 0.005 0.000 0.197 210 D C 1.997 178.304 176.300 0.013 0.000 0.984 210 D CA 1.141 55.145 54.000 0.006 0.000 0.826 210 D CB -0.323 40.478 40.800 0.002 0.000 0.973 210 D HN 0.450 nan 8.370 nan 0.000 0.460 211 L N 0.695 121.925 121.223 0.011 0.000 2.131 211 L HA -0.136 4.207 4.340 0.005 0.000 0.210 211 L C 2.541 179.426 176.870 0.025 0.000 1.092 211 L CA 0.855 55.705 54.840 0.017 0.000 0.759 211 L CB -0.245 41.817 42.059 0.004 0.000 0.903 211 L HN -0.082 nan 8.230 nan 0.000 0.435 212 R N 0.183 120.694 120.500 0.017 0.000 2.090 212 R HA 0.009 4.352 4.340 0.005 0.000 0.228 212 R C 2.333 178.659 176.300 0.042 0.000 1.110 212 R CA 1.297 57.410 56.100 0.021 0.000 0.973 212 R CB -0.924 29.380 30.300 0.007 0.000 0.869 212 R HN 0.314 nan 8.270 nan 0.000 0.440 213 A N 1.408 124.253 122.820 0.042 0.000 1.902 213 A HA -0.141 4.182 4.320 0.005 0.000 0.217 213 A C 2.149 179.789 177.584 0.093 0.000 1.181 213 A CA 1.168 53.241 52.037 0.059 0.000 0.623 213 A CB -0.535 18.488 19.000 0.038 0.000 0.818 213 A HN 0.209 nan 8.150 nan 0.000 0.443 214 L N -0.135 121.132 121.223 0.074 0.000 2.046 214 L HA -0.055 4.288 4.340 0.005 0.000 0.208 214 L C 2.609 179.571 176.870 0.153 0.000 1.077 214 L CA 2.220 57.118 54.840 0.098 0.000 0.747 214 L CB -0.968 41.127 42.059 0.061 0.000 0.896 214 L HN 0.339 nan 8.230 nan 0.000 0.432 215 A N -0.727 122.163 122.820 0.117 0.000 1.933 215 A HA -0.233 4.090 4.320 0.005 0.000 0.218 215 A C 2.349 180.028 177.584 0.158 0.000 1.175 215 A CA 1.893 54.003 52.037 0.123 0.000 0.628 215 A CB -0.543 18.497 19.000 0.067 0.000 0.814 215 A HN 0.423 nan 8.150 nan 0.000 0.444 216 K N -0.532 119.958 120.400 0.150 0.000 2.103 216 K HA -0.128 4.195 4.320 0.005 0.000 0.204 216 K C 1.832 178.566 176.600 0.222 0.000 1.052 216 K CA 1.833 58.228 56.287 0.181 0.000 0.945 216 K CB -0.594 31.985 32.500 0.131 0.000 0.722 216 K HN 0.671 nan 8.250 nan 0.000 0.443 217 H N 0.036 119.178 119.070 0.120 0.000 2.319 217 H HA -0.041 4.517 4.556 0.003 0.000 0.299 217 H C 1.668 177.079 175.328 0.138 0.000 1.092 217 H CA 2.390 58.499 56.048 0.102 0.000 1.302 217 H CB -0.165 29.635 29.762 0.064 0.000 1.373 217 H HN 0.147 nan 8.280 nan 0.000 0.497 218 L N -0.800 120.551 121.223 0.212 0.000 2.083 218 L HA -0.193 4.150 4.340 0.005 0.000 0.209 218 L C 2.310 179.365 176.870 0.308 0.000 1.083 218 L CA 1.474 56.467 54.840 0.256 0.000 0.752 218 L CB -0.630 41.622 42.059 0.322 0.000 0.899 218 L HN 0.366 nan 8.230 nan 0.000 0.433 219 Y N 1.116 121.490 120.300 0.123 0.000 2.181 219 Y HA -0.266 4.288 4.550 0.006 0.000 0.288 219 Y C 2.297 178.274 175.900 0.128 0.000 1.146 219 Y CA 1.589 59.734 58.100 0.076 0.000 1.164 219 Y CB -0.277 38.193 38.460 0.016 0.000 0.982 219 Y HN 0.217 nan 8.280 nan 0.000 0.515 220 D N -0.630 119.737 120.400 -0.055 0.000 2.117 220 D HA -0.168 4.475 4.640 0.005 0.000 0.198 220 D C 2.408 178.624 176.300 -0.140 0.000 0.982 220 D CA 1.874 55.780 54.000 -0.157 0.000 0.828 220 D CB -0.480 40.285 40.800 -0.059 0.000 0.967 220 D HN 0.508 nan 8.370 nan 0.000 0.464 221 S N -0.322 115.317 115.700 -0.101 0.000 2.453 221 S HA -0.169 4.304 4.470 0.005 0.000 0.231 221 S C 2.103 176.738 174.600 0.059 0.000 1.005 221 S CA 0.258 58.424 58.200 -0.056 0.000 0.949 221 S CB -0.569 62.562 63.200 -0.115 0.000 0.774 221 S HN 0.337 nan 8.310 nan 0.000 0.510 222 Y N 2.272 122.566 120.300 -0.009 0.000 2.200 222 Y HA 0.072 4.623 4.550 0.002 0.000 0.290 222 Y C 1.951 177.744 175.900 -0.178 0.000 1.137 222 Y CA 1.091 59.101 58.100 -0.149 0.000 1.163 222 Y CB -0.300 38.129 38.460 -0.052 0.000 0.988 222 Y HN 0.171 nan 8.280 nan 0.000 0.518 223 I N 0.751 121.313 120.570 -0.014 0.000 2.394 223 I HA -0.248 3.926 4.170 0.005 0.000 0.251 223 I C 2.027 178.052 176.117 -0.154 0.000 1.136 223 I CA 1.484 62.721 61.300 -0.105 0.000 1.425 223 I CB -1.010 36.845 38.000 -0.240 0.000 1.079 223 I HN 0.313 nan 8.210 nan 0.000 0.425 224 K N 0.211 120.505 120.400 -0.177 0.000 2.116 224 K HA -0.007 4.316 4.320 0.005 0.000 0.203 224 K C 2.175 178.617 176.600 -0.264 0.000 1.052 224 K CA 1.125 57.307 56.287 -0.175 0.000 0.952 224 K CB 0.040 32.456 32.500 -0.140 0.000 0.729 224 K HN 0.144 nan 8.250 nan 0.000 0.446 225 S N 0.279 115.709 115.700 -0.450 0.000 2.446 225 S HA 0.066 4.539 4.470 0.005 0.000 0.225 225 S C 0.023 174.085 174.600 -0.896 0.000 1.016 225 S CA 0.583 58.339 58.200 -0.740 0.000 0.943 225 S CB 0.080 62.641 63.200 -1.065 0.000 0.786 225 S HN 0.061 nan 8.310 nan 0.000 0.508 226 F N 1.159 120.901 119.950 -0.347 0.000 2.403 226 F HA 0.436 4.969 4.527 0.010 0.000 0.355 226 F C -1.998 173.662 175.800 -0.233 0.000 1.119 226 F CA -2.814 54.972 58.000 -0.357 0.000 1.007 226 F CB 0.849 39.475 39.000 -0.622 0.000 1.194 226 F HN -0.135 nan 8.300 nan 0.000 0.443 227 P HA -0.176 nan 4.420 nan 0.000 0.213 227 P C 0.158 177.473 177.300 0.025 0.000 1.170 227 P CA 1.031 64.133 63.100 0.004 0.000 0.902 227 P CB 0.314 32.019 31.700 0.009 0.000 0.789 228 L N 0.697 121.940 121.223 0.033 0.000 2.270 228 L HA 0.262 4.605 4.340 0.005 0.000 0.286 228 L C 0.456 177.353 176.870 0.045 0.000 1.059 228 L CA -0.389 54.477 54.840 0.042 0.000 0.839 228 L CB -0.442 41.643 42.059 0.042 0.000 1.221 228 L HN -0.009 nan 8.230 nan 0.000 0.431 229 T N 0.520 115.124 114.554 0.083 0.000 2.732 229 T HA 0.181 4.534 4.350 0.005 0.000 0.287 229 T C 1.057 175.841 174.700 0.140 0.000 0.993 229 T CA -0.136 62.055 62.100 0.150 0.000 0.966 229 T CB 0.743 69.747 68.868 0.227 0.000 1.047 229 T HN 0.633 nan 8.240 nan 0.000 0.527 230 K N -0.133 120.376 120.400 0.182 0.000 2.103 230 K HA 0.047 4.370 4.320 0.005 0.000 0.204 230 K C 2.486 179.156 176.600 0.117 0.000 1.052 230 K CA 0.897 57.269 56.287 0.141 0.000 0.945 230 K CB -0.799 31.791 32.500 0.150 0.000 0.722 230 K HN 0.692 nan 8.250 nan 0.000 0.443 231 A N 1.802 124.698 122.820 0.127 0.000 1.908 231 A HA -0.211 4.112 4.320 0.005 0.000 0.218 231 A C 1.864 179.498 177.584 0.084 0.000 1.181 231 A CA 1.784 53.881 52.037 0.100 0.000 0.627 231 A CB -0.336 18.731 19.000 0.111 0.000 0.818 231 A HN 0.329 nan 8.150 nan 0.000 0.445 232 K N -0.359 120.095 120.400 0.090 0.000 2.031 232 K HA 0.045 4.368 4.320 0.005 0.000 0.205 232 K C 2.413 179.054 176.600 0.070 0.000 1.049 232 K CA 1.010 57.341 56.287 0.073 0.000 0.939 232 K CB -0.382 32.162 32.500 0.073 0.000 0.717 232 K HN 0.402 nan 8.250 nan 0.000 0.438 233 A N 2.000 124.868 122.820 0.080 0.000 1.859 233 A HA -0.212 4.111 4.320 0.005 0.000 0.217 233 A C 2.132 179.763 177.584 0.078 0.000 1.198 233 A CA 1.606 53.694 52.037 0.085 0.000 0.629 233 A CB -0.562 18.496 19.000 0.096 0.000 0.830 233 A HN 0.202 nan 8.150 nan 0.000 0.446 234 R N -0.825 119.720 120.500 0.075 0.000 2.152 234 R HA -0.074 4.269 4.340 0.005 0.000 0.232 234 R C 2.396 178.719 176.300 0.040 0.000 1.117 234 R CA 0.991 57.127 56.100 0.060 0.000 0.981 234 R CB -0.389 29.945 30.300 0.058 0.000 0.870 234 R HN 0.561 nan 8.270 nan 0.000 0.451 235 A N 1.075 123.920 122.820 0.041 0.000 1.898 235 A HA -0.123 4.200 4.320 0.005 0.000 0.216 235 A C 2.069 179.664 177.584 0.018 0.000 1.181 235 A CA 1.055 53.109 52.037 0.029 0.000 0.620 235 A CB -0.327 18.694 19.000 0.034 0.000 0.819 235 A HN 0.160 nan 8.150 nan 0.000 0.442 236 I N -0.359 120.227 120.570 0.027 0.000 2.163 236 I HA -0.196 3.977 4.170 0.005 0.000 0.240 236 I C 2.119 178.224 176.117 -0.020 0.000 1.081 236 I CA 0.725 62.034 61.300 0.015 0.000 1.353 236 I CB -0.337 37.688 38.000 0.041 0.000 1.054 236 I HN 0.186 nan 8.210 nan 0.000 0.407 237 L N 0.762 121.981 121.223 -0.007 0.000 2.129 237 L HA -0.204 4.139 4.340 0.005 0.000 0.212 237 L C 2.779 179.598 176.870 -0.086 0.000 1.087 237 L CA 2.542 57.345 54.840 -0.062 0.000 0.757 237 L CB -2.021 40.052 42.059 0.023 0.000 0.896 237 L HN 0.473 nan 8.230 nan 0.000 0.434 238 T N -4.127 110.404 114.554 -0.039 0.000 3.035 238 T HA 0.226 4.579 4.350 0.005 0.000 0.259 238 T C 1.368 176.042 174.700 -0.042 0.000 1.078 238 T CA 0.592 62.670 62.100 -0.037 0.000 1.132 238 T CB 0.029 68.890 68.868 -0.013 0.000 0.900 238 T HN 0.403 nan 8.240 nan 0.000 0.480 239 G N 1.755 110.533 108.800 -0.037 0.000 2.248 239 G HA2 -0.230 3.733 3.960 0.005 0.000 0.252 239 G HA3 -0.230 3.733 3.960 0.005 0.000 0.252 239 G C 0.130 175.021 174.900 -0.015 0.000 1.085 239 G CA 0.216 45.298 45.100 -0.031 0.000 0.845 239 G HN 0.659 nan 8.290 nan 0.000 0.494 240 K N 0.135 120.532 120.400 -0.006 0.000 2.576 240 K HA 0.420 4.743 4.320 0.005 0.000 0.209 240 K C 0.355 176.959 176.600 0.006 0.000 1.049 240 K CA 0.481 56.768 56.287 -0.000 0.000 1.140 240 K CB 0.369 32.871 32.500 0.003 0.000 0.871 240 K HN 0.299 nan 8.250 nan 0.000 0.479 241 T N -0.737 113.820 114.554 0.006 0.000 2.971 241 T HA 0.123 4.476 4.350 0.005 0.000 0.304 241 T C -1.285 173.421 174.700 0.010 0.000 1.038 241 T CA -0.450 61.657 62.100 0.011 0.000 1.007 241 T CB 1.711 70.589 68.868 0.018 0.000 1.055 241 T HN 0.007 nan 8.240 nan 0.000 0.451 242 T N 3.685 118.245 114.554 0.010 0.000 2.811 242 T HA 0.459 4.812 4.350 0.005 0.000 0.309 242 T C 0.225 174.933 174.700 0.013 0.000 1.005 242 T CA -0.086 62.020 62.100 0.010 0.000 0.955 242 T CB -0.077 68.795 68.868 0.008 0.000 0.970 242 T HN 0.819 nan 8.240 nan 0.000 0.496 243 D N 3.923 124.332 120.400 0.015 0.000 2.001 243 D HA 0.082 4.725 4.640 0.005 0.000 0.337 243 D C -0.387 175.925 176.300 0.020 0.000 1.148 243 D CA -0.146 53.865 54.000 0.018 0.000 1.057 243 D CB 0.339 41.152 40.800 0.022 0.000 1.884 243 D HN 0.654 nan 8.370 nan 0.000 0.529 244 K N 0.733 121.146 120.400 0.023 0.000 2.581 244 K HA 0.278 4.601 4.320 0.005 0.000 0.298 244 K C -1.621 175.000 176.600 0.035 0.000 1.171 244 K CA -0.391 55.914 56.287 0.030 0.000 1.106 244 K CB 0.592 33.112 32.500 0.034 0.000 1.413 244 K HN -0.105 nan 8.250 nan 0.000 0.436 245 S N 4.124 119.842 115.700 0.030 0.000 2.516 245 S HA 0.189 4.662 4.470 0.005 0.000 0.282 245 S C -2.048 172.586 174.600 0.055 0.000 1.286 245 S CA -0.585 57.628 58.200 0.021 0.000 1.066 245 S CB -0.030 63.172 63.200 0.003 0.000 0.884 245 S HN 0.425 nan 8.310 nan 0.000 0.491 246 P HA -0.002 nan 4.420 nan 0.000 0.266 246 P C -0.261 177.139 177.300 0.166 0.000 1.186 246 P CA -0.190 62.986 63.100 0.126 0.000 0.767 246 P CB 0.268 32.052 31.700 0.139 0.000 0.820 247 F N 3.926 123.914 119.950 0.063 0.000 2.471 247 F HA 0.198 4.728 4.527 0.005 0.000 0.353 247 F C -0.341 175.515 175.800 0.094 0.000 1.113 247 F CA -0.302 57.730 58.000 0.052 0.000 1.262 247 F CB 0.465 39.483 39.000 0.030 0.000 1.146 247 F HN -0.021 nan 8.300 nan 0.000 0.578 248 V N 8.252 127.729 119.914 -0.729 0.000 2.333 248 V HA 0.250 4.373 4.120 0.005 0.000 0.274 248 V C 0.242 175.841 176.094 -0.825 0.000 1.028 248 V CA -0.625 61.377 62.300 -0.495 0.000 0.851 248 V CB 0.791 32.485 31.823 -0.216 0.000 1.000 248 V HN 0.546 nan 8.190 nan 0.000 0.456 249 I N 4.724 124.991 120.570 -0.505 0.000 2.297 249 I HA 0.331 4.504 4.170 0.005 0.000 0.291 249 I C 0.928 176.760 176.117 -0.475 0.000 1.033 249 I CA 0.015 61.034 61.300 -0.468 0.000 1.253 249 I CB 0.554 38.391 38.000 -0.273 0.000 1.396 249 I HN 0.814 nan 8.210 nan 0.000 0.476 250 Y N 4.751 124.762 120.300 -0.482 0.000 2.444 250 Y HA 0.140 4.693 4.550 0.005 0.000 0.252 250 Y C 0.638 176.234 175.900 -0.508 0.000 1.091 250 Y CA 0.168 58.048 58.100 -0.367 0.000 1.276 250 Y CB -0.000 38.356 38.460 -0.172 0.000 1.170 250 Y HN 0.669 nan 8.280 nan 0.000 0.517 251 D N -4.197 115.790 120.400 -0.688 0.000 2.946 251 D HA 0.338 4.981 4.640 0.005 0.000 0.337 251 D C 1.566 177.661 176.300 -0.342 0.000 1.332 251 D CA 0.185 53.931 54.000 -0.423 0.000 0.935 251 D CB 0.752 41.519 40.800 -0.056 0.000 1.440 251 D HN 0.551 nan 8.370 nan 0.000 0.540 252 M N 0.205 119.822 119.600 0.029 0.000 2.067 252 M HA -0.069 4.415 4.480 0.005 0.000 0.260 252 M C 2.448 178.755 176.300 0.012 0.000 1.069 252 M CA 3.715 59.058 55.300 0.072 0.000 1.117 252 M CB -2.593 nan 32.600 nan 0.000 1.334 252 M HN 0.745 nan 8.290 nan 0.000 0.407 253 N N 1.196 119.899 118.700 0.005 0.000 2.061 253 N HA -0.204 4.539 4.740 0.005 0.000 0.193 253 N C 2.200 177.731 175.510 0.035 0.000 1.030 253 N CA 3.389 56.450 53.050 0.017 0.000 0.856 253 N CB -1.288 nan 38.487 nan 0.000 1.023 253 N HN 1.064 nan 8.380 nan 0.000 0.424 254 S N -0.079 115.623 115.700 0.004 0.000 2.402 254 S HA -0.038 4.435 4.470 0.005 0.000 0.229 254 S C 2.038 176.741 174.600 0.171 0.000 1.021 254 S CA 1.382 59.642 58.200 0.099 0.000 0.974 254 S CB -0.445 62.684 63.200 -0.118 0.000 0.800 254 S HN 0.474 nan 8.310 nan 0.000 0.484 255 L N 1.230 122.452 121.223 -0.003 0.000 2.131 255 L HA 0.204 4.547 4.340 0.005 0.000 0.210 255 L C 1.212 178.132 176.870 0.084 0.000 1.092 255 L CA 1.175 56.041 54.840 0.043 0.000 0.759 255 L CB -0.842 41.235 42.059 0.031 0.000 0.903 255 L HN 0.360 nan 8.230 nan 0.000 0.435 277 V N 2.124 121.991 119.914 -0.077 0.000 2.591 277 V HA -0.065 4.058 4.120 0.005 0.000 0.249 277 V C 1.746 177.769 176.094 -0.118 0.000 1.053 277 V CA 2.763 65.043 62.300 -0.034 0.000 1.068 277 V CB -0.192 31.653 31.823 0.036 0.000 0.689 277 V HN 0.716 nan 8.190 nan 0.000 0.462 278 A N 0.153 122.797 122.820 -0.293 0.000 1.930 278 A HA -0.039 4.284 4.320 0.005 0.000 0.217 278 A C 2.375 179.704 177.584 -0.424 0.000 1.175 278 A CA 2.431 54.137 52.037 -0.552 0.000 0.627 278 A CB -0.885 17.311 19.000 -1.340 0.000 0.815 278 A HN 0.939 nan 8.150 nan 0.000 0.443 279 I N -0.281 120.093 120.570 -0.327 0.000 2.252 279 I HA -0.148 4.025 4.170 0.005 0.000 0.245 279 I C 2.482 178.616 176.117 0.028 0.000 1.102 279 I CA 2.022 63.225 61.300 -0.161 0.000 1.385 279 I CB -1.298 36.605 38.000 -0.161 0.000 1.064 279 I HN 0.487 nan 8.210 nan 0.000 0.414 280 R N 0.318 120.820 120.500 0.004 0.000 2.081 280 R HA -0.072 4.271 4.340 0.005 0.000 0.235 280 R C 2.275 178.624 176.300 0.081 0.000 1.131 280 R CA 1.837 57.967 56.100 0.049 0.000 0.960 280 R CB -0.578 29.746 30.300 0.040 0.000 0.856 280 R HN 0.688 nan 8.270 nan 0.000 0.436 281 I N 0.069 120.681 120.570 0.071 0.000 2.315 281 I HA -0.249 3.924 4.170 0.005 0.000 0.248 281 I C 2.256 178.429 176.117 0.093 0.000 1.117 281 I CA 1.031 62.380 61.300 0.081 0.000 1.404 281 I CB -0.278 37.757 38.000 0.058 0.000 1.071 281 I HN 0.049 nan 8.210 nan 0.000 0.419 282 F N 1.924 121.846 119.950 -0.048 0.000 2.095 282 F HA -0.282 4.248 4.527 0.006 0.000 0.298 282 F C 2.662 178.477 175.800 0.025 0.000 1.104 282 F CA 1.838 59.821 58.000 -0.028 0.000 1.232 282 F CB -0.233 38.747 39.000 -0.034 0.000 0.987 282 F HN 0.032 nan 8.300 nan 0.000 0.475 283 Q N -0.178 119.784 119.800 0.270 0.000 2.084 283 Q HA -0.114 4.229 4.340 0.005 0.000 0.202 283 Q C 2.527 178.598 176.000 0.118 0.000 0.978 283 Q CA 1.254 57.173 55.803 0.195 0.000 0.844 283 Q CB -0.806 28.037 28.738 0.174 0.000 0.898 283 Q HN 0.607 nan 8.270 nan 0.000 0.426 284 G N 0.612 109.464 108.800 0.085 0.000 2.459 284 G HA2 -0.277 3.686 3.960 0.005 0.000 0.217 284 G HA3 -0.277 3.686 3.960 0.005 0.000 0.217 284 G C 1.502 176.451 174.900 0.083 0.000 1.183 284 G CA 1.088 46.232 45.100 0.074 0.000 0.776 284 G HN 0.386 nan 8.290 nan 0.000 0.552 285 C N -0.081 119.231 119.300 0.021 0.000 2.440 285 C HA 0.004 4.467 4.460 0.005 0.000 0.278 285 C C 2.794 177.764 174.990 -0.034 0.000 1.295 285 C CA 1.067 60.078 59.018 -0.011 0.000 1.738 285 C CB -0.869 26.840 27.740 -0.051 0.000 1.987 285 C HN 0.658 nan 8.230 nan 0.000 0.492 286 Q N -0.033 119.717 119.800 -0.083 0.000 2.050 286 Q HA -0.219 4.124 4.340 0.005 0.000 0.202 286 Q C 2.017 178.017 176.000 -0.001 0.000 0.980 286 Q CA 1.809 57.563 55.803 -0.081 0.000 0.840 286 Q CB -0.372 28.299 28.738 -0.112 0.000 0.898 286 Q HN 0.650 nan 8.270 nan 0.000 0.424 287 F N 0.880 120.801 119.950 -0.049 0.000 2.134 287 F HA -0.157 4.373 4.527 0.004 0.000 0.299 287 F C 2.303 178.063 175.800 -0.067 0.000 1.097 287 F CA 1.731 59.708 58.000 -0.037 0.000 1.264 287 F CB -0.121 38.879 39.000 -0.001 0.000 1.001 287 F HN 0.045 nan 8.300 nan 0.000 0.479 288 R N 0.372 120.977 120.500 0.175 0.000 2.115 288 R HA -0.114 4.229 4.340 0.005 0.000 0.230 288 R C 2.430 178.666 176.300 -0.106 0.000 1.111 288 R CA 1.709 57.846 56.100 0.061 0.000 0.976 288 R CB -1.220 29.128 30.300 0.080 0.000 0.870 288 R HN 0.341 nan 8.270 nan 0.000 0.445 289 S N -0.846 114.774 115.700 -0.132 0.000 2.355 289 S HA -0.062 4.411 4.470 0.005 0.000 0.222 289 S C 1.872 176.304 174.600 -0.279 0.000 1.031 289 S CA 1.358 59.435 58.200 -0.204 0.000 0.993 289 S CB -0.333 62.775 63.200 -0.154 0.000 0.859 289 S HN 0.179 nan 8.310 nan 0.000 0.453 290 V N 1.891 121.602 119.914 -0.339 0.000 2.332 290 V HA -0.173 3.950 4.120 0.005 0.000 0.248 290 V C 2.515 178.386 176.094 -0.371 0.000 1.055 290 V CA 2.195 64.232 62.300 -0.439 0.000 1.038 290 V CB -0.773 30.662 31.823 -0.647 0.000 0.651 290 V HN 0.544 nan 8.190 nan 0.000 0.450 291 E N 0.011 119.987 120.200 -0.374 0.000 2.051 291 E HA -0.197 4.157 4.350 0.005 0.000 0.192 291 E C 2.366 178.859 176.600 -0.178 0.000 0.991 291 E CA 1.286 57.522 56.400 -0.274 0.000 0.799 291 E CB -0.334 29.229 29.700 -0.228 0.000 0.748 291 E HN 0.602 nan 8.360 nan 0.000 0.449 292 A N 0.923 123.639 122.820 -0.172 0.000 1.908 292 A HA -0.170 4.153 4.320 0.005 0.000 0.218 292 A C 2.497 179.997 177.584 -0.140 0.000 1.181 292 A CA 1.299 53.256 52.037 -0.133 0.000 0.627 292 A CB -0.748 18.138 19.000 -0.189 0.000 0.818 292 A HN 0.124 nan 8.150 nan 0.000 0.445 293 V N 0.109 119.896 119.914 -0.211 0.000 2.287 293 V HA -0.369 3.754 4.120 0.005 0.000 0.248 293 V C 2.663 178.675 176.094 -0.137 0.000 1.053 293 V CA 2.426 64.605 62.300 -0.202 0.000 1.027 293 V CB -1.024 30.655 31.823 -0.240 0.000 0.646 293 V HN 0.686 nan 8.190 nan 0.000 0.447 294 Q N -0.472 119.244 119.800 -0.140 0.000 2.124 294 Q HA -0.230 4.113 4.340 0.005 0.000 0.202 294 Q C 2.253 178.194 176.000 -0.100 0.000 0.977 294 Q CA 1.724 57.459 55.803 -0.113 0.000 0.850 294 Q CB -0.193 28.471 28.738 -0.124 0.000 0.901 294 Q HN 0.708 nan 8.270 nan 0.000 0.429 295 E N 0.653 120.800 120.200 -0.088 0.000 2.047 295 E HA -0.141 4.212 4.350 0.005 0.000 0.191 295 E C 1.965 178.514 176.600 -0.084 0.000 0.987 295 E CA 0.860 57.196 56.400 -0.107 0.000 0.799 295 E CB -0.031 29.669 29.700 0.001 0.000 0.752 295 E HN 0.333 nan 8.360 nan 0.000 0.449 296 I N 0.934 121.543 120.570 0.064 0.000 2.286 296 I HA -0.238 3.936 4.170 0.005 0.000 0.248 296 I C 2.336 178.460 176.117 0.012 0.000 1.115 296 I CA 1.034 62.411 61.300 0.128 0.000 1.392 296 I CB -0.315 37.716 38.000 0.051 0.000 1.065 296 I HN 0.090 nan 8.210 nan 0.000 0.418 297 T N -0.215 114.308 114.554 -0.052 0.000 2.788 297 T HA -0.194 4.159 4.350 0.005 0.000 0.268 297 T C 1.813 176.457 174.700 -0.092 0.000 1.044 297 T CA 1.367 63.423 62.100 -0.074 0.000 1.139 297 T CB -0.157 68.680 68.868 -0.053 0.000 0.867 297 T HN 0.217 nan 8.240 nan 0.000 0.454 298 E N 0.107 120.251 120.200 -0.093 0.000 2.107 298 E HA -0.039 4.314 4.350 0.005 0.000 0.191 298 E C 1.706 178.237 176.600 -0.115 0.000 0.982 298 E CA 0.670 57.007 56.400 -0.104 0.000 0.809 298 E CB -0.361 29.261 29.700 -0.130 0.000 0.756 298 E HN 0.602 nan 8.360 nan 0.000 0.459 299 Y N 0.396 120.536 120.300 -0.266 0.000 2.200 299 Y HA -0.121 4.430 4.550 0.002 0.000 0.290 299 Y C 1.988 177.764 175.900 -0.207 0.000 1.137 299 Y CA 1.550 59.501 58.100 -0.249 0.000 1.163 299 Y CB -0.654 37.660 38.460 -0.244 0.000 0.988 299 Y HN 0.056 nan 8.280 nan 0.000 0.518 300 A N 0.388 122.988 122.820 -0.367 0.000 1.908 300 A HA -0.239 4.084 4.320 0.005 0.000 0.218 300 A C 2.169 179.293 177.584 -0.766 0.000 1.181 300 A CA 2.049 53.628 52.037 -0.764 0.000 0.627 300 A CB -0.627 17.780 19.000 -0.987 0.000 0.818 300 A HN 0.510 nan 8.150 nan 0.000 0.445 301 K N 0.420 120.603 120.400 -0.363 0.000 2.442 301 K HA -0.068 4.255 4.320 0.005 0.000 0.198 301 K C 1.781 178.362 176.600 -0.032 0.000 1.042 301 K CA 1.213 57.480 56.287 -0.034 0.000 0.958 301 K CB -0.075 32.441 32.500 0.027 0.000 0.766 301 K HN 0.659 nan 8.250 nan 0.000 0.474 302 S N -0.035 115.576 115.700 -0.149 0.000 2.556 302 S HA 0.160 4.634 4.470 0.005 0.000 0.216 302 S C 0.522 175.138 174.600 0.027 0.000 0.970 302 S CA -0.460 57.714 58.200 -0.043 0.000 0.912 302 S CB -0.157 62.976 63.200 -0.112 0.000 0.790 302 S HN 0.062 nan 8.310 nan 0.000 0.504 303 I N 3.149 123.644 120.570 -0.125 0.000 2.396 303 I HA 0.295 4.468 4.170 0.005 0.000 0.289 303 I C -2.507 173.626 176.117 0.028 0.000 1.056 303 I CA -2.531 58.727 61.300 -0.070 0.000 1.365 303 I CB 0.680 38.590 38.000 -0.150 0.000 1.407 303 I HN -0.057 nan 8.210 nan 0.000 0.509 304 P HA -0.014 nan 4.420 nan 0.000 0.258 304 P C 0.870 178.183 177.300 0.022 0.000 1.172 304 P CA 0.897 63.974 63.100 -0.039 0.000 0.762 304 P CB 0.487 32.123 31.700 -0.108 0.000 0.764 305 G N 2.874 111.694 108.800 0.033 0.000 2.258 305 G HA2 -0.375 3.588 3.960 0.005 0.000 0.233 305 G HA3 -0.375 3.588 3.960 0.005 0.000 0.233 305 G C 0.886 175.818 174.900 0.055 0.000 1.006 305 G CA 0.160 45.279 45.100 0.033 0.000 0.620 305 G HN 0.483 nan 8.290 nan 0.000 0.511 306 F N 2.407 122.336 119.950 -0.034 0.000 2.069 306 F HA -0.070 4.460 4.527 0.004 0.000 0.298 306 F C 2.763 178.548 175.800 -0.026 0.000 1.113 306 F CA 3.348 61.329 58.000 -0.031 0.000 1.214 306 F CB -0.307 38.667 39.000 -0.043 0.000 0.978 306 F HN 0.501 nan 8.300 nan 0.000 0.474 307 V N -1.993 117.956 119.914 0.057 0.000 3.141 307 V HA -0.143 3.980 4.120 0.005 0.000 0.265 307 V C 1.266 177.303 176.094 -0.095 0.000 1.126 307 V CA 2.028 64.306 62.300 -0.038 0.000 1.141 307 V CB -1.426 30.434 31.823 0.062 0.000 0.743 307 V HN 0.448 nan 8.190 nan 0.000 0.492 308 N N 0.027 118.677 118.700 -0.084 0.000 2.398 308 N HA 0.198 4.941 4.740 0.005 0.000 0.188 308 N C -0.049 175.396 175.510 -0.109 0.000 1.122 308 N CA -0.306 52.700 53.050 -0.074 0.000 0.866 308 N CB 0.167 38.628 38.487 -0.042 0.000 0.970 308 N HN 0.306 nan 8.380 nan 0.000 0.462 309 L N 1.197 122.307 121.223 -0.188 0.000 2.418 309 L HA 0.090 4.433 4.340 0.005 0.000 0.265 309 L C 0.635 177.392 176.870 -0.189 0.000 1.143 309 L CA -0.217 54.499 54.840 -0.207 0.000 0.809 309 L CB 0.416 42.277 42.059 -0.330 0.000 1.124 309 L HN 0.079 nan 8.230 nan 0.000 0.456 310 D N 1.341 121.659 120.400 -0.136 0.000 2.533 310 D HA -0.125 4.518 4.640 0.005 0.000 0.236 310 D C 1.235 177.457 176.300 -0.129 0.000 1.137 310 D CA -0.076 53.862 54.000 -0.104 0.000 0.867 310 D CB 0.847 41.603 40.800 -0.073 0.000 1.170 310 D HN 0.470 nan 8.370 nan 0.000 0.474 311 L N 5.944 127.105 121.223 -0.104 0.000 2.051 311 L HA -0.268 4.075 4.340 0.005 0.000 0.214 311 L C 1.878 178.702 176.870 -0.078 0.000 1.076 311 L CA 1.753 56.535 54.840 -0.097 0.000 0.758 311 L CB -0.636 41.389 42.059 -0.058 0.000 0.890 311 L HN 0.494 nan 8.230 nan 0.000 0.433 312 N N -0.173 118.495 118.700 -0.054 0.000 2.104 312 N HA -0.197 4.546 4.740 0.005 0.000 0.190 312 N C 1.450 176.943 175.510 -0.028 0.000 1.024 312 N CA 1.780 54.812 53.050 -0.029 0.000 0.853 312 N CB -0.419 38.057 38.487 -0.018 0.000 1.008 312 N HN 0.473 nan 8.380 nan 0.000 0.424 313 D N 1.106 121.472 120.400 -0.056 0.000 2.144 313 D HA -0.084 4.559 4.640 0.005 0.000 0.200 313 D C 2.010 178.272 176.300 -0.064 0.000 0.978 313 D CA 0.675 54.645 54.000 -0.050 0.000 0.833 313 D CB -0.204 40.551 40.800 -0.074 0.000 0.961 313 D HN 0.384 nan 8.370 nan 0.000 0.470 314 Q N 0.210 119.907 119.800 -0.171 0.000 2.061 314 Q HA -0.113 4.231 4.340 0.005 0.000 0.204 314 Q C 2.359 178.407 176.000 0.081 0.000 0.984 314 Q CA 0.986 56.655 55.803 -0.222 0.000 0.846 314 Q CB -0.041 28.456 28.738 -0.402 0.000 0.902 314 Q HN 0.153 nan 8.270 nan 0.000 0.421 315 V N 0.511 120.446 119.914 0.036 0.000 2.295 315 V HA -0.274 3.849 4.120 0.005 0.000 0.246 315 V C 2.209 178.345 176.094 0.069 0.000 1.049 315 V CA 2.207 64.540 62.300 0.055 0.000 1.024 315 V CB -0.826 31.010 31.823 0.022 0.000 0.648 315 V HN 0.453 nan 8.190 nan 0.000 0.447 316 T N 0.383 114.985 114.554 0.080 0.000 2.746 316 T HA -0.133 4.220 4.350 0.005 0.000 0.267 316 T C 1.887 176.710 174.700 0.206 0.000 1.039 316 T CA 1.530 63.716 62.100 0.145 0.000 1.142 316 T CB -0.302 68.651 68.868 0.141 0.000 0.866 316 T HN 0.293 nan 8.240 nan 0.000 0.444 317 L N 0.265 121.592 121.223 0.173 0.000 2.083 317 L HA -0.053 4.290 4.340 0.005 0.000 0.209 317 L C 2.465 179.440 176.870 0.175 0.000 1.083 317 L CA 1.146 56.103 54.840 0.195 0.000 0.752 317 L CB -0.547 41.666 42.059 0.257 0.000 0.899 317 L HN 0.264 nan 8.230 nan 0.000 0.433 318 L N -0.316 121.003 121.223 0.161 0.000 2.109 318 L HA -0.196 4.147 4.340 0.005 0.000 0.207 318 L C 2.701 179.578 176.870 0.011 0.000 1.086 318 L CA 1.051 55.937 54.840 0.075 0.000 0.760 318 L CB -0.433 41.673 42.059 0.078 0.000 0.910 318 L HN 0.241 nan 8.230 nan 0.000 0.437 319 K N -0.006 120.389 120.400 -0.008 0.000 2.044 319 K HA -0.240 4.083 4.320 0.005 0.000 0.210 319 K C 1.971 178.454 176.600 -0.195 0.000 1.049 319 K CA 1.997 58.195 56.287 -0.148 0.000 0.927 319 K CB -0.203 32.154 32.500 -0.238 0.000 0.713 319 K HN 0.235 nan 8.250 nan 0.000 0.443 320 Y N -1.076 119.251 120.300 0.044 0.000 2.510 320 Y HA 0.142 4.694 4.550 0.005 0.000 0.273 320 Y C 2.233 178.168 175.900 0.057 0.000 1.119 320 Y CA 0.591 58.727 58.100 0.060 0.000 1.286 320 Y CB 0.420 38.842 38.460 -0.065 0.000 1.061 320 Y HN 0.221 nan 8.280 nan 0.000 0.542 321 G N -0.423 108.461 108.800 0.140 0.000 2.595 321 G HA2 -0.094 3.869 3.960 0.005 0.000 0.213 321 G HA3 -0.094 3.869 3.960 0.005 0.000 0.213 321 G C 1.665 176.554 174.900 -0.017 0.000 1.141 321 G CA 0.804 45.941 45.100 0.061 0.000 0.806 321 G HN 0.286 nan 8.290 nan 0.000 0.530 322 V N -0.855 119.018 119.914 -0.069 0.000 2.287 322 V HA -0.256 3.867 4.120 0.005 0.000 0.248 322 V C 2.298 178.188 176.094 -0.340 0.000 1.053 322 V CA 2.421 64.597 62.300 -0.207 0.000 1.027 322 V CB -1.268 30.382 31.823 -0.288 0.000 0.646 322 V HN 0.378 nan 8.190 nan 0.000 0.447 323 H N 0.714 119.645 119.070 -0.231 0.000 2.423 323 H HA 0.014 4.574 4.556 0.006 0.000 0.297 323 H C 2.413 177.496 175.328 -0.408 0.000 1.075 323 H CA 1.789 57.593 56.048 -0.406 0.000 1.342 323 H CB -0.078 29.551 29.762 -0.220 0.000 1.395 323 H HN 0.576 nan 8.280 nan 0.000 0.530 324 E N 0.217 120.401 120.200 -0.026 0.000 2.106 324 E HA -0.132 4.221 4.350 0.005 0.000 0.192 324 E C 1.892 178.422 176.600 -0.116 0.000 0.984 324 E CA 1.044 57.441 56.400 -0.005 0.000 0.806 324 E CB 0.040 29.757 29.700 0.030 0.000 0.750 324 E HN 0.513 nan 8.360 nan 0.000 0.458 325 I N 0.890 121.360 120.570 -0.166 0.000 2.353 325 I HA -0.215 3.958 4.170 0.005 0.000 0.248 325 I C 2.349 178.318 176.117 -0.248 0.000 1.119 325 I CA 0.774 61.966 61.300 -0.181 0.000 1.417 325 I CB -0.134 37.773 38.000 -0.155 0.000 1.078 325 I HN 0.089 nan 8.210 nan 0.000 0.421 326 I N 0.030 120.373 120.570 -0.377 0.000 2.208 326 I HA -0.327 3.846 4.170 0.005 0.000 0.245 326 I C 2.361 178.267 176.117 -0.352 0.000 1.097 326 I CA 1.728 62.758 61.300 -0.450 0.000 1.363 326 I CB -0.369 37.227 38.000 -0.672 0.000 1.051 326 I HN 0.185 nan 8.210 nan 0.000 0.413 327 Y N 0.437 120.643 120.300 -0.157 0.000 2.373 327 Y HA -0.123 4.431 4.550 0.006 0.000 0.293 327 Y C 2.794 178.640 175.900 -0.092 0.000 1.129 327 Y CA 0.828 58.830 58.100 -0.163 0.000 1.226 327 Y CB -1.431 36.863 38.460 -0.277 0.000 1.000 327 Y HN 0.103 nan 8.280 nan 0.000 0.549 328 T N -0.127 114.427 114.554 -0.002 0.000 2.737 328 T HA -0.158 4.195 4.350 0.005 0.000 0.265 328 T C 1.934 176.631 174.700 -0.006 0.000 1.038 328 T CA 1.499 63.576 62.100 -0.039 0.000 1.144 328 T CB -0.264 68.604 68.868 -0.000 0.000 0.866 328 T HN 0.276 nan 8.240 nan 0.000 0.434 329 M N 0.317 119.888 119.600 -0.049 0.000 2.419 329 M HA 0.115 4.598 4.480 0.005 0.000 0.264 329 M C 2.103 178.390 176.300 -0.023 0.000 1.082 329 M CA 0.645 55.906 55.300 -0.066 0.000 1.119 329 M CB -0.312 32.138 32.600 -0.251 0.000 1.398 329 M HN 0.144 nan 8.290 nan 0.000 0.453 330 L N 0.930 122.148 121.223 -0.008 0.000 2.131 330 L HA -0.043 4.300 4.340 0.005 0.000 0.210 330 L C 2.490 179.392 176.870 0.053 0.000 1.092 330 L CA 1.683 56.532 54.840 0.015 0.000 0.759 330 L CB -0.658 41.426 42.059 0.040 0.000 0.903 330 L HN 0.198 nan 8.230 nan 0.000 0.435 331 A N -1.569 121.312 122.820 0.102 0.000 1.972 331 A HA -0.167 4.157 4.320 0.005 0.000 0.219 331 A C 2.345 180.017 177.584 0.147 0.000 1.169 331 A CA 1.762 53.881 52.037 0.136 0.000 0.635 331 A CB -0.778 18.323 19.000 0.168 0.000 0.810 331 A HN 0.512 nan 8.150 nan 0.000 0.446 332 S N -0.290 115.494 115.700 0.140 0.000 2.442 332 S HA -0.006 4.467 4.470 0.005 0.000 0.236 332 S C 1.322 175.992 174.600 0.117 0.000 1.007 332 S CA 1.125 59.404 58.200 0.133 0.000 0.965 332 S CB -0.270 63.002 63.200 0.120 0.000 0.773 332 S HN 0.548 nan 8.310 nan 0.000 0.504 333 L N 0.035 121.321 121.223 0.106 0.000 2.607 333 L HA 0.342 4.685 4.340 0.005 0.000 0.228 333 L C 0.244 177.215 176.870 0.169 0.000 1.123 333 L CA 0.048 54.962 54.840 0.122 0.000 0.890 333 L CB -0.223 41.888 42.059 0.087 0.000 1.103 333 L HN 0.229 nan 8.230 nan 0.000 0.468 334 M N -0.071 119.632 119.600 0.172 0.000 2.724 334 M HA 0.396 4.880 4.480 0.005 0.000 0.310 334 M C -0.611 175.846 176.300 0.262 0.000 1.217 334 M CA -0.358 55.091 55.300 0.248 0.000 0.894 334 M CB 2.244 34.971 32.600 0.211 0.000 1.719 334 M HN 0.092 nan 8.290 nan 0.000 0.479 335 N N -0.932 117.962 118.700 0.323 0.000 2.902 335 N HA 0.415 5.158 4.740 0.005 0.000 0.268 335 N C -0.696 174.950 175.510 0.227 0.000 1.450 335 N CA -1.001 52.192 53.050 0.239 0.000 0.819 335 N CB 1.680 40.297 38.487 0.218 0.000 1.540 335 N HN 0.498 nan 8.380 nan 0.000 0.545 336 K N -0.672 119.809 120.400 0.135 0.000 2.442 336 K HA -0.069 4.254 4.320 0.005 0.000 0.198 336 K C -0.110 176.474 176.600 -0.027 0.000 1.044 336 K CA 1.207 57.529 56.287 0.059 0.000 0.948 336 K CB -0.111 32.411 32.500 0.038 0.000 0.762 336 K HN 0.438 nan 8.250 nan 0.000 0.472 337 D N -0.801 119.634 120.400 0.059 0.000 2.454 337 D HA 0.105 4.748 4.640 0.005 0.000 0.214 337 D C 0.839 177.121 176.300 -0.030 0.000 1.088 337 D CA 0.440 54.461 54.000 0.035 0.000 0.855 337 D CB 1.266 42.169 40.800 0.171 0.000 1.025 337 D HN 0.257 nan 8.370 nan 0.000 0.502 338 G N -0.039 108.790 108.800 0.048 0.000 2.428 338 G HA2 0.419 4.382 3.960 0.005 0.000 0.304 338 G HA3 0.419 4.382 3.960 0.005 0.000 0.304 338 G C -2.088 172.815 174.900 0.005 0.000 1.303 338 G CA -0.324 44.577 45.100 -0.332 0.000 0.825 338 G HN 0.033 nan 8.290 nan 0.000 0.484 339 V N 0.252 120.001 119.914 -0.274 0.000 2.733 339 V HA 0.661 4.784 4.120 0.005 0.000 0.306 339 V C -0.514 175.576 176.094 -0.008 0.000 1.084 339 V CA -0.821 61.485 62.300 0.011 0.000 0.905 339 V CB 1.380 33.223 31.823 0.032 0.000 1.010 339 V HN 0.800 nan 8.190 nan 0.000 0.424 340 L N 7.167 128.500 121.223 0.183 0.000 2.456 340 L HA 0.461 4.804 4.340 0.005 0.000 0.272 340 L C 0.171 177.112 176.870 0.117 0.000 1.189 340 L CA 0.301 55.269 54.840 0.213 0.000 0.846 340 L CB 0.817 43.002 42.059 0.210 0.000 1.111 340 L HN 0.747 nan 8.230 nan 0.000 0.475 341 I N -1.678 118.962 120.570 0.117 0.000 3.074 341 I HA 0.506 4.679 4.170 0.005 0.000 0.310 341 I C -0.127 176.045 176.117 0.091 0.000 1.153 341 I CA -0.904 60.449 61.300 0.089 0.000 0.993 341 I CB 2.174 40.222 38.000 0.081 0.000 1.237 341 I HN 0.532 nan 8.210 nan 0.000 0.443 342 S N 2.717 118.462 115.700 0.075 0.000 3.477 342 S HA -0.157 4.316 4.470 0.005 0.000 0.426 342 S C 0.478 175.117 174.600 0.066 0.000 0.874 342 S CA 1.292 59.529 58.200 0.062 0.000 1.341 342 S CB -1.456 61.772 63.200 0.047 0.000 0.917 342 S HN 1.022 nan 8.310 nan 0.000 0.607 343 E N -1.353 118.888 120.200 0.068 0.000 3.253 343 E HA -0.306 4.047 4.350 0.005 0.000 0.284 343 E C 0.922 177.563 176.600 0.068 0.000 0.958 343 E CA 1.039 57.477 56.400 0.062 0.000 0.917 343 E CB -1.824 27.909 29.700 0.053 0.000 1.466 343 E HN 1.868 nan 8.360 nan 0.000 0.455 344 G N -0.173 108.677 108.800 0.084 0.000 2.132 344 G HA2 -0.367 3.596 3.960 0.005 0.000 0.234 344 G HA3 -0.367 3.596 3.960 0.005 0.000 0.234 344 G C 0.481 175.445 174.900 0.106 0.000 0.989 344 G CA 0.521 45.681 45.100 0.101 0.000 0.676 344 G HN 0.375 nan 8.290 nan 0.000 0.522 345 Q N -0.580 119.281 119.800 0.103 0.000 2.354 345 Q HA 0.338 4.681 4.340 0.005 0.000 0.203 345 Q C 1.560 177.656 176.000 0.160 0.000 0.933 345 Q CA 0.845 56.713 55.803 0.108 0.000 0.901 345 Q CB 0.503 29.288 28.738 0.079 0.000 1.007 345 Q HN 0.639 nan 8.270 nan 0.000 0.495 346 G N -0.374 108.531 108.800 0.175 0.000 2.569 346 G HA2 0.522 4.485 3.960 0.005 0.000 0.300 346 G HA3 0.522 4.485 3.960 0.005 0.000 0.300 346 G C -1.886 173.165 174.900 0.252 0.000 1.269 346 G CA -0.512 44.721 45.100 0.222 0.000 0.959 346 G HN 0.110 nan 8.290 nan 0.000 0.478 347 F N 1.421 121.396 119.950 0.041 0.000 2.771 347 F HA 0.536 5.066 4.527 0.004 0.000 0.365 347 F C -0.154 175.654 175.800 0.014 0.000 1.169 347 F CA -0.987 57.033 58.000 0.034 0.000 1.093 347 F CB 1.632 40.638 39.000 0.009 0.000 1.363 347 F HN 0.373 nan 8.300 nan 0.000 0.496 348 M N 6.017 125.439 119.600 -0.296 0.000 2.146 348 M HA 0.245 4.728 4.480 0.005 0.000 0.352 348 M C 0.313 176.409 176.300 -0.340 0.000 1.343 348 M CA -0.215 54.978 55.300 -0.179 0.000 1.115 348 M CB 0.740 33.368 32.600 0.047 0.000 1.657 348 M HN 0.737 nan 8.290 nan 0.000 0.471 349 T N 1.526 115.967 114.554 -0.189 0.000 2.900 349 T HA 0.145 4.498 4.350 0.005 0.000 0.307 349 T C 0.976 175.637 174.700 -0.064 0.000 1.065 349 T CA -0.386 61.624 62.100 -0.150 0.000 1.105 349 T CB 1.026 69.891 68.868 -0.005 0.000 0.979 349 T HN 0.916 nan 8.240 nan 0.000 0.544 350 R N 0.812 121.164 120.500 -0.246 0.000 2.066 350 R HA -0.122 4.221 4.340 0.005 0.000 0.232 350 R C 2.403 178.603 176.300 -0.167 0.000 1.131 350 R CA 1.744 57.562 56.100 -0.470 0.000 0.955 350 R CB -0.404 29.350 30.300 -0.909 0.000 0.851 350 R HN 0.972 nan 8.270 nan 0.000 0.432 351 E N -0.303 119.842 120.200 -0.092 0.000 2.086 351 E HA -0.274 4.079 4.350 0.005 0.000 0.200 351 E C 1.754 178.394 176.600 0.067 0.000 1.012 351 E CA 1.752 58.146 56.400 -0.009 0.000 0.812 351 E CB -0.317 29.393 29.700 0.017 0.000 0.743 351 E HN 0.381 nan 8.360 nan 0.000 0.453 352 F N 1.277 121.206 119.950 -0.035 0.000 2.095 352 F HA -0.166 4.364 4.527 0.005 0.000 0.298 352 F C 1.981 177.800 175.800 0.031 0.000 1.104 352 F CA 1.450 59.447 58.000 -0.004 0.000 1.232 352 F CB -0.365 38.626 39.000 -0.015 0.000 0.987 352 F HN 0.023 nan 8.300 nan 0.000 0.475 353 L N 0.396 121.554 121.223 -0.109 0.000 2.201 353 L HA -0.162 4.181 4.340 0.005 0.000 0.212 353 L C 2.701 179.535 176.870 -0.059 0.000 1.105 353 L CA 1.606 56.364 54.840 -0.137 0.000 0.775 353 L CB -1.045 41.097 42.059 0.139 0.000 0.913 353 L HN 0.231 nan 8.230 nan 0.000 0.440 354 K N -0.285 120.103 120.400 -0.020 0.000 2.432 354 K HA -0.021 4.302 4.320 0.005 0.000 0.196 354 K C 1.915 178.506 176.600 -0.015 0.000 1.038 354 K CA 1.130 57.423 56.287 0.009 0.000 0.986 354 K CB -0.593 31.911 32.500 0.007 0.000 0.782 354 K HN 0.520 nan 8.250 nan 0.000 0.485 355 S N -0.145 115.516 115.700 -0.065 0.000 2.556 355 S HA 0.261 4.734 4.470 0.005 0.000 0.216 355 S C 0.708 175.265 174.600 -0.071 0.000 0.970 355 S CA -0.594 57.578 58.200 -0.048 0.000 0.912 355 S CB -0.589 62.602 63.200 -0.014 0.000 0.790 355 S HN 0.414 nan 8.310 nan 0.000 0.504 356 L N 3.050 124.202 121.223 -0.118 0.000 2.483 356 L HA 0.218 4.561 4.340 0.005 0.000 0.276 356 L C 1.139 178.044 176.870 0.058 0.000 1.213 356 L CA -0.608 54.189 54.840 -0.072 0.000 0.843 356 L CB 0.344 42.374 42.059 -0.048 0.000 1.107 356 L HN 0.408 nan 8.230 nan 0.000 0.487 357 R N 2.719 123.269 120.500 0.084 0.000 2.893 357 R HA 0.193 4.536 4.340 0.005 0.000 0.279 357 R C 0.338 176.788 176.300 0.250 0.000 1.076 357 R CA -0.663 55.519 56.100 0.137 0.000 1.203 357 R CB 0.179 30.547 30.300 0.113 0.000 1.137 357 R HN 0.453 nan 8.270 nan 0.000 0.541 358 K N -0.866 119.636 120.400 0.171 0.000 2.469 358 K HA -0.239 4.084 4.320 0.005 0.000 0.121 358 K C -1.350 175.276 176.600 0.043 0.000 1.360 358 K CA 1.394 57.745 56.287 0.106 0.000 0.739 358 K CB -1.498 31.075 32.500 0.123 0.000 0.492 358 K HN 0.727 nan 8.250 nan 0.000 1.030 359 P HA -0.112 nan 4.420 nan 0.000 0.239 359 P C 1.026 178.336 177.300 0.017 0.000 1.184 359 P CA 1.413 64.423 63.100 -0.149 0.000 0.760 359 P CB -0.088 31.459 31.700 -0.256 0.000 0.884 360 F N 0.991 121.096 119.950 0.258 0.000 2.293 360 F HA 0.049 4.579 4.527 0.005 0.000 0.300 360 F C 2.556 178.522 175.800 0.277 0.000 1.086 360 F CA 1.538 59.732 58.000 0.324 0.000 1.375 360 F CB -1.406 37.660 39.000 0.109 0.000 1.045 360 F HN 0.006 nan 8.300 nan 0.000 0.516 361 G N -0.419 108.557 108.800 0.293 0.000 2.920 361 G HA2 -0.054 3.909 3.960 0.005 0.000 0.208 361 G HA3 -0.054 3.909 3.960 0.005 0.000 0.208 361 G C 0.152 175.129 174.900 0.127 0.000 1.159 361 G CA 0.555 45.752 45.100 0.162 0.000 0.784 361 G HN 0.458 nan 8.290 nan 0.000 0.535 362 D N -1.675 118.792 120.400 0.111 0.000 2.571 362 D HA 0.199 4.842 4.640 0.005 0.000 0.239 362 D C 0.981 177.252 176.300 -0.049 0.000 1.267 362 D CA -0.669 53.333 54.000 0.004 0.000 0.823 362 D CB -0.224 40.521 40.800 -0.093 0.000 1.056 362 D HN 0.186 nan 8.370 nan 0.000 0.494 363 F N 0.462 120.437 119.950 0.042 0.000 2.179 363 F HA 0.109 4.639 4.527 0.005 0.000 0.292 363 F C 2.130 177.966 175.800 0.059 0.000 1.089 363 F CA 0.719 58.754 58.000 0.058 0.000 1.295 363 F CB 0.030 39.092 39.000 0.102 0.000 1.041 363 F HN -0.061 nan 8.300 nan 0.000 0.487 364 M N -0.542 119.223 119.600 0.274 0.000 2.334 364 M HA -0.059 4.424 4.480 0.005 0.000 0.266 364 M C 1.973 178.393 176.300 0.201 0.000 1.082 364 M CA 0.978 56.364 55.300 0.144 0.000 1.141 364 M CB -1.103 31.609 32.600 0.187 0.000 1.380 364 M HN 0.020 nan 8.290 nan 0.000 0.440 365 E N 0.965 121.334 120.200 0.282 0.000 2.114 365 E HA -0.162 4.191 4.350 0.005 0.000 0.199 365 E C -0.876 175.837 176.600 0.189 0.000 1.008 365 E CA 1.867 58.437 56.400 0.284 0.000 0.810 365 E CB -1.319 28.469 29.700 0.147 0.000 0.739 365 E HN 0.240 nan 8.360 nan 0.000 0.456 366 P HA -0.092 nan 4.420 nan 0.000 0.217 366 P C 0.772 178.092 177.300 0.033 0.000 1.150 366 P CA 1.621 64.736 63.100 0.026 0.000 0.832 366 P CB 0.109 31.775 31.700 -0.058 0.000 0.787 367 K N -1.517 118.862 120.400 -0.034 0.000 2.097 367 K HA -0.037 4.286 4.320 0.005 0.000 0.205 367 K C 1.718 178.335 176.600 0.029 0.000 1.050 367 K CA 1.281 57.527 56.287 -0.070 0.000 0.938 367 K CB -1.112 31.253 32.500 -0.225 0.000 0.718 367 K HN 0.068 nan 8.250 nan 0.000 0.442 368 F N 1.623 121.632 119.950 0.097 0.000 2.134 368 F HA -0.132 4.398 4.527 0.005 0.000 0.299 368 F C 1.972 177.826 175.800 0.089 0.000 1.097 368 F CA 1.348 59.401 58.000 0.088 0.000 1.264 368 F CB -0.415 38.620 39.000 0.060 0.000 1.001 368 F HN 0.111 nan 8.300 nan 0.000 0.479 369 E N -0.642 119.725 120.200 0.278 0.000 2.058 369 E HA -0.263 4.090 4.350 0.005 0.000 0.194 369 E C 2.069 178.780 176.600 0.185 0.000 0.997 369 E CA 1.614 58.127 56.400 0.188 0.000 0.801 369 E CB -0.506 29.282 29.700 0.147 0.000 0.746 369 E HN 0.399 nan 8.360 nan 0.000 0.450 370 F N 1.572 121.560 119.950 0.063 0.000 2.102 370 F HA -0.151 4.378 4.527 0.004 0.000 0.298 370 F C 2.224 178.092 175.800 0.115 0.000 1.105 370 F CA 1.411 59.447 58.000 0.059 0.000 1.239 370 F CB -0.566 38.428 39.000 -0.010 0.000 0.991 370 F HN -0.045 nan 8.300 nan 0.000 0.474 371 A N 0.349 123.186 122.820 0.028 0.000 1.873 371 A HA -0.208 4.115 4.320 0.005 0.000 0.218 371 A C 2.340 179.918 177.584 -0.009 0.000 1.193 371 A CA 2.569 54.595 52.037 -0.017 0.000 0.629 371 A CB -1.544 17.529 19.000 0.121 0.000 0.826 371 A HN 0.317 nan 8.150 nan 0.000 0.447 372 V N 0.053 120.000 119.914 0.055 0.000 2.252 372 V HA -0.338 3.785 4.120 0.005 0.000 0.249 372 V C 2.491 178.572 176.094 -0.022 0.000 1.056 372 V CA 2.597 64.922 62.300 0.042 0.000 1.022 372 V CB -0.783 31.081 31.823 0.067 0.000 0.641 372 V HN 0.591 nan 8.190 nan 0.000 0.445 373 K N -0.922 119.448 120.400 -0.049 0.000 2.057 373 K HA -0.150 4.173 4.320 0.005 0.000 0.206 373 K C 2.082 178.601 176.600 -0.136 0.000 1.050 373 K CA 1.713 57.956 56.287 -0.074 0.000 0.935 373 K CB -0.339 32.139 32.500 -0.037 0.000 0.715 373 K HN 0.409 nan 8.250 nan 0.000 0.439 374 F N 2.589 122.279 119.950 -0.433 0.000 2.146 374 F HA -0.132 4.397 4.527 0.004 0.000 0.298 374 F C 1.623 177.263 175.800 -0.267 0.000 1.096 374 F CA 1.316 59.035 58.000 -0.467 0.000 1.275 374 F CB -0.103 38.388 39.000 -0.849 0.000 1.008 374 F HN 0.013 nan 8.300 nan 0.000 0.480 375 N N 0.607 119.237 118.700 -0.117 0.000 2.453 375 N HA -0.072 4.671 4.740 0.005 0.000 0.183 375 N C 1.801 177.214 175.510 -0.162 0.000 1.041 375 N CA 0.979 53.958 53.050 -0.118 0.000 0.900 375 N CB -0.564 37.925 38.487 0.003 0.000 0.961 375 N HN 0.378 nan 8.380 nan 0.000 0.443 376 A N 0.436 123.158 122.820 -0.163 0.000 2.172 376 A HA 0.018 4.341 4.320 0.005 0.000 0.216 376 A C 2.046 179.513 177.584 -0.197 0.000 1.154 376 A CA 0.526 52.480 52.037 -0.140 0.000 0.701 376 A CB -0.423 18.514 19.000 -0.106 0.000 0.789 376 A HN 0.226 nan 8.150 nan 0.000 0.465 377 L N -0.906 120.130 121.223 -0.311 0.000 2.478 377 L HA -0.003 4.340 4.340 0.005 0.000 0.223 377 L C 0.111 176.764 176.870 -0.362 0.000 1.140 377 L CA 0.330 54.946 54.840 -0.374 0.000 0.842 377 L CB -0.588 41.142 42.059 -0.548 0.000 0.953 377 L HN 0.463 nan 8.230 nan 0.000 0.452 378 E N 1.018 121.053 120.200 -0.274 0.000 2.252 378 E HA -0.210 4.143 4.350 0.005 0.000 0.218 378 E C -0.423 176.078 176.600 -0.164 0.000 1.253 378 E CA 0.071 56.368 56.400 -0.170 0.000 0.705 378 E CB -1.801 27.839 29.700 -0.100 0.000 1.172 378 E HN 0.459 nan 8.360 nan 0.000 0.369 379 L N 1.303 122.395 121.223 -0.218 0.000 2.395 379 L HA 0.303 4.646 4.340 0.005 0.000 0.269 379 L C 0.884 177.759 176.870 0.008 0.000 1.133 379 L CA -0.536 54.230 54.840 -0.123 0.000 0.812 379 L CB 0.442 42.370 42.059 -0.218 0.000 1.125 379 L HN 0.144 nan 8.230 nan 0.000 0.452 380 D N -0.854 119.586 120.400 0.068 0.000 2.442 380 D HA 0.131 4.774 4.640 0.005 0.000 0.254 380 D C 0.311 176.628 176.300 0.028 0.000 1.069 380 D CA -0.706 53.322 54.000 0.048 0.000 1.017 380 D CB 0.747 41.559 40.800 0.019 0.000 1.172 380 D HN 0.356 nan 8.370 nan 0.000 0.561 381 D N -0.467 119.959 120.400 0.044 0.000 2.203 381 D HA -0.197 4.446 4.640 0.005 0.000 0.199 381 D C 1.828 178.036 176.300 -0.154 0.000 0.997 381 D CA 1.972 55.954 54.000 -0.031 0.000 0.863 381 D CB -0.133 40.787 40.800 0.200 0.000 0.928 381 D HN 0.516 nan 8.370 nan 0.000 0.458 382 S N 0.406 116.047 115.700 -0.098 0.000 2.428 382 S HA -0.113 4.360 4.470 0.005 0.000 0.230 382 S C 1.468 176.042 174.600 -0.044 0.000 1.014 382 S CA 0.718 58.833 58.200 -0.141 0.000 0.957 382 S CB 0.108 63.097 63.200 -0.352 0.000 0.784 382 S HN 0.072 nan 8.310 nan 0.000 0.499 383 D N 2.058 122.454 120.400 -0.006 0.000 2.120 383 D HA 0.077 4.721 4.640 0.005 0.000 0.202 383 D C 2.083 178.453 176.300 0.117 0.000 0.972 383 D CA 0.897 54.940 54.000 0.072 0.000 0.837 383 D CB -0.386 40.474 40.800 0.099 0.000 0.989 383 D HN 0.369 nan 8.370 nan 0.000 0.469 384 L N 1.114 122.386 121.223 0.082 0.000 2.083 384 L HA -0.145 4.198 4.340 0.005 0.000 0.209 384 L C 2.643 179.604 176.870 0.152 0.000 1.083 384 L CA 0.972 55.924 54.840 0.187 0.000 0.752 384 L CB -0.515 41.643 42.059 0.165 0.000 0.899 384 L HN -0.035 nan 8.230 nan 0.000 0.433 385 A N 0.670 123.423 122.820 -0.113 0.000 1.917 385 A HA -0.216 4.107 4.320 0.005 0.000 0.219 385 A C 2.188 179.956 177.584 0.307 0.000 1.182 385 A CA 1.882 53.934 52.037 0.023 0.000 0.633 385 A CB -0.665 18.302 19.000 -0.055 0.000 0.819 385 A HN 0.411 nan 8.150 nan 0.000 0.448 386 I N -2.337 118.385 120.570 0.254 0.000 2.333 386 I HA -0.129 4.044 4.170 0.005 0.000 0.246 386 I C 2.339 178.647 176.117 0.319 0.000 1.106 386 I CA 1.132 62.597 61.300 0.275 0.000 1.411 386 I CB -0.448 37.687 38.000 0.226 0.000 1.082 386 I HN 0.372 nan 8.210 nan 0.000 0.420 387 F N 2.317 122.380 119.950 0.187 0.000 2.095 387 F HA -0.226 4.303 4.527 0.004 0.000 0.298 387 F C 2.275 178.193 175.800 0.196 0.000 1.104 387 F CA 1.570 59.687 58.000 0.195 0.000 1.232 387 F CB -0.433 38.695 39.000 0.213 0.000 0.987 387 F HN -0.096 nan 8.300 nan 0.000 0.475 388 I N 0.104 120.736 120.570 0.104 0.000 2.286 388 I HA -0.314 3.859 4.170 0.005 0.000 0.248 388 I C 2.639 178.810 176.117 0.091 0.000 1.115 388 I CA 1.190 62.496 61.300 0.010 0.000 1.392 388 I CB -0.914 37.184 38.000 0.164 0.000 1.065 388 I HN 0.243 nan 8.210 nan 0.000 0.418 389 A N 0.315 123.271 122.820 0.227 0.000 1.930 389 A HA -0.132 4.191 4.320 0.005 0.000 0.217 389 A C 2.428 180.054 177.584 0.069 0.000 1.175 389 A CA 1.512 53.645 52.037 0.160 0.000 0.627 389 A CB -0.865 18.239 19.000 0.174 0.000 0.815 389 A HN 0.235 nan 8.150 nan 0.000 0.443 390 V N 0.342 120.293 119.914 0.060 0.000 2.343 390 V HA -0.276 3.847 4.120 0.005 0.000 0.247 390 V C 2.410 178.482 176.094 -0.037 0.000 1.051 390 V CA 2.021 64.346 62.300 0.042 0.000 1.036 390 V CB -0.663 31.223 31.823 0.104 0.000 0.654 390 V HN 0.580 nan 8.190 nan 0.000 0.451 391 I N -0.451 120.023 120.570 -0.160 0.000 2.226 391 I HA -0.265 3.908 4.170 0.005 0.000 0.245 391 I C 2.277 178.360 176.117 -0.057 0.000 1.100 391 I CA 1.793 62.993 61.300 -0.167 0.000 1.374 391 I CB -0.313 37.514 38.000 -0.287 0.000 1.057 391 I HN 0.253 nan 8.210 nan 0.000 0.413 392 I N 0.260 120.815 120.570 -0.025 0.000 2.179 392 I HA -0.230 3.944 4.170 0.005 0.000 0.242 392 I C 1.199 177.357 176.117 0.069 0.000 1.088 392 I CA 0.912 62.223 61.300 0.018 0.000 1.357 392 I CB -0.125 37.863 38.000 -0.020 0.000 1.051 392 I HN 0.147 nan 8.210 nan 0.000 0.409 393 L N 1.961 123.224 121.223 0.067 0.000 2.821 393 L HA 0.146 4.489 4.340 0.005 0.000 0.239 393 L C 0.110 177.010 176.870 0.050 0.000 1.391 393 L CA 0.572 55.465 54.840 0.087 0.000 1.231 393 L CB -1.230 40.885 42.059 0.092 0.000 1.598 393 L HN 0.069 nan 8.230 nan 0.000 0.428 394 S N 0.173 115.891 115.700 0.031 0.000 2.430 394 S HA 0.350 4.824 4.470 0.005 0.000 0.289 394 S C 1.286 175.878 174.600 -0.013 0.000 1.143 394 S CA -0.429 57.771 58.200 -0.001 0.000 1.067 394 S CB 1.532 64.716 63.200 -0.027 0.000 0.964 394 S HN 0.588 nan 8.310 nan 0.000 0.485 395 G N 1.663 110.454 108.800 -0.014 0.000 3.210 395 G HA2 0.026 3.989 3.960 0.005 0.000 0.220 395 G HA3 0.026 3.989 3.960 0.005 0.000 0.220 395 G C 0.491 175.360 174.900 -0.052 0.000 1.200 395 G CA -0.285 44.801 45.100 -0.024 0.000 0.834 395 G HN 0.768 nan 8.290 nan 0.000 0.524 396 D N -0.594 119.757 120.400 -0.081 0.000 2.479 396 D HA 0.062 4.705 4.640 0.005 0.000 0.218 396 D C 0.476 176.654 176.300 -0.202 0.000 1.177 396 D CA -0.502 53.429 54.000 -0.115 0.000 0.830 396 D CB 0.331 41.071 40.800 -0.100 0.000 1.014 396 D HN -0.084 nan 8.370 nan 0.000 0.503 397 R N 1.663 122.028 120.500 -0.226 0.000 2.438 397 R HA 0.349 4.692 4.340 0.005 0.000 0.287 397 R C -2.392 173.699 176.300 -0.348 0.000 1.077 397 R CA -1.908 53.945 56.100 -0.411 0.000 1.034 397 R CB -0.444 29.685 30.300 -0.286 0.000 0.993 397 R HN 0.077 nan 8.270 nan 0.000 0.459 398 P HA 0.078 nan 4.420 nan 0.000 0.267 398 P C 0.642 177.900 177.300 -0.069 0.000 1.205 398 P CA 0.627 63.589 63.100 -0.230 0.000 0.765 398 P CB 0.596 32.167 31.700 -0.215 0.000 0.828 399 G N 1.853 110.639 108.800 -0.023 0.000 2.175 399 G HA2 -0.228 3.735 3.960 0.005 0.000 0.244 399 G HA3 -0.228 3.735 3.960 0.005 0.000 0.244 399 G C 0.025 174.931 174.900 0.011 0.000 0.982 399 G CA -0.487 44.625 45.100 0.020 0.000 0.641 399 G HN 0.450 nan 8.290 nan 0.000 0.527 400 L N 0.602 121.818 121.223 -0.012 0.000 2.456 400 L HA 0.308 4.651 4.340 0.005 0.000 0.272 400 L C 2.041 178.902 176.870 -0.015 0.000 1.189 400 L CA -0.324 54.509 54.840 -0.013 0.000 0.846 400 L CB 0.639 42.682 42.059 -0.026 0.000 1.111 400 L HN 0.113 nan 8.230 nan 0.000 0.475 401 L N 1.731 122.944 121.223 -0.016 0.000 2.221 401 L HA 0.111 4.454 4.340 0.005 0.000 0.202 401 L C 0.253 177.111 176.870 -0.020 0.000 1.074 401 L CA 0.575 55.405 54.840 -0.017 0.000 0.795 401 L CB -0.060 41.989 42.059 -0.018 0.000 0.960 401 L HN 0.636 nan 8.230 nan 0.000 0.458 402 N N -0.080 118.605 118.700 -0.025 0.000 2.623 402 N HA 0.184 4.927 4.740 0.005 0.000 0.256 402 N C 0.589 176.085 175.510 -0.023 0.000 1.045 402 N CA -0.075 52.960 53.050 -0.024 0.000 0.863 402 N CB 2.389 40.859 38.487 -0.029 0.000 1.182 402 N HN -0.199 nan 8.380 nan 0.000 0.523 403 V N 1.977 121.880 119.914 -0.019 0.000 2.453 403 V HA -0.185 3.938 4.120 0.005 0.000 0.247 403 V C 2.486 178.574 176.094 -0.010 0.000 1.048 403 V CA 1.486 63.776 62.300 -0.016 0.000 1.049 403 V CB -0.198 31.614 31.823 -0.018 0.000 0.672 403 V HN 0.590 nan 8.190 nan 0.000 0.457 404 K N 0.521 120.915 120.400 -0.009 0.000 2.020 404 K HA -0.211 4.113 4.320 0.005 0.000 0.212 404 K C -0.175 176.423 176.600 -0.002 0.000 1.050 404 K CA 2.126 58.410 56.287 -0.004 0.000 0.929 404 K CB -1.127 31.370 32.500 -0.005 0.000 0.714 404 K HN 0.381 nan 8.250 nan 0.000 0.443 405 P HA -0.143 nan 4.420 nan 0.000 0.215 405 P C 1.174 178.476 177.300 0.002 0.000 1.153 405 P CA 1.349 64.445 63.100 -0.007 0.000 0.853 405 P CB 0.004 31.692 31.700 -0.020 0.000 0.788 406 I N -0.376 120.195 120.570 0.001 0.000 2.286 406 I HA -0.221 3.952 4.170 0.005 0.000 0.248 406 I C 2.134 178.267 176.117 0.026 0.000 1.115 406 I CA 1.527 62.837 61.300 0.016 0.000 1.392 406 I CB -0.653 37.353 38.000 0.011 0.000 1.065 406 I HN 0.041 nan 8.210 nan 0.000 0.418 407 E N 0.606 120.816 120.200 0.017 0.000 2.158 407 E HA -0.164 4.189 4.350 0.005 0.000 0.191 407 E C 1.512 178.130 176.600 0.029 0.000 0.982 407 E CA 0.822 57.236 56.400 0.023 0.000 0.823 407 E CB -0.064 29.645 29.700 0.015 0.000 0.766 407 E HN 0.495 nan 8.360 nan 0.000 0.468 408 D N 1.147 121.561 120.400 0.023 0.000 2.117 408 D HA -0.105 4.538 4.640 0.005 0.000 0.198 408 D C 2.072 178.392 176.300 0.032 0.000 0.982 408 D CA 0.815 54.830 54.000 0.024 0.000 0.828 408 D CB -0.098 40.711 40.800 0.015 0.000 0.967 408 D HN 0.193 nan 8.370 nan 0.000 0.464 409 I N 0.797 121.388 120.570 0.035 0.000 2.226 409 I HA -0.259 3.914 4.170 0.005 0.000 0.245 409 I C 2.647 178.799 176.117 0.058 0.000 1.100 409 I CA 0.948 62.275 61.300 0.044 0.000 1.374 409 I CB -0.263 37.769 38.000 0.053 0.000 1.057 409 I HN -0.012 nan 8.210 nan 0.000 0.413 410 Q N 0.807 120.643 119.800 0.061 0.000 2.170 410 Q HA -0.290 4.053 4.340 0.005 0.000 0.203 410 Q C 1.741 177.792 176.000 0.085 0.000 0.976 410 Q CA 2.091 57.938 55.803 0.074 0.000 0.858 410 Q CB -0.022 28.755 28.738 0.064 0.000 0.907 410 Q HN 0.434 nan 8.270 nan 0.000 0.433 411 D N 0.069 120.511 120.400 0.070 0.000 2.097 411 D HA -0.170 4.473 4.640 0.005 0.000 0.195 411 D C 1.507 177.852 176.300 0.075 0.000 0.989 411 D CA 1.433 55.478 54.000 0.075 0.000 0.827 411 D CB -0.078 40.755 40.800 0.055 0.000 0.966 411 D HN 0.259 nan 8.370 nan 0.000 0.456 412 N N -0.174 118.561 118.700 0.060 0.000 2.166 412 N HA -0.090 4.653 4.740 0.005 0.000 0.186 412 N C 1.994 177.545 175.510 0.069 0.000 1.019 412 N CA 0.555 53.637 53.050 0.052 0.000 0.856 412 N CB -0.326 38.184 38.487 0.038 0.000 0.993 412 N HN 0.320 nan 8.380 nan 0.000 0.426 413 L N 0.522 121.798 121.223 0.088 0.000 2.046 413 L HA -0.092 4.251 4.340 0.005 0.000 0.208 413 L C 2.228 179.189 176.870 0.151 0.000 1.077 413 L CA 0.729 55.638 54.840 0.115 0.000 0.747 413 L CB -0.432 41.700 42.059 0.120 0.000 0.896 413 L HN 0.110 nan 8.230 nan 0.000 0.432 414 L N -0.772 120.554 121.223 0.171 0.000 2.046 414 L HA -0.243 4.100 4.340 0.005 0.000 0.208 414 L C 2.734 179.699 176.870 0.158 0.000 1.077 414 L CA 1.361 56.360 54.840 0.264 0.000 0.747 414 L CB -0.444 41.788 42.059 0.288 0.000 0.896 414 L HN 0.325 nan 8.230 nan 0.000 0.432 415 Q N -0.503 119.341 119.800 0.073 0.000 2.084 415 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 415 Q C 2.417 178.392 176.000 -0.043 0.000 0.978 415 Q CA 1.572 57.362 55.803 -0.020 0.000 0.844 415 Q CB -0.264 28.474 28.738 0.001 0.000 0.898 415 Q HN 0.566 nan 8.270 nan 0.000 0.426 416 A N 0.736 123.567 122.820 0.017 0.000 1.933 416 A HA -0.164 4.159 4.320 0.005 0.000 0.218 416 A C 2.012 179.611 177.584 0.026 0.000 1.175 416 A CA 1.064 53.115 52.037 0.024 0.000 0.628 416 A CB -0.489 18.547 19.000 0.061 0.000 0.814 416 A HN 0.347 nan 8.150 nan 0.000 0.444 417 L N -0.050 121.216 121.223 0.072 0.000 2.093 417 L HA -0.074 4.269 4.340 0.005 0.000 0.208 417 L C 2.161 179.011 176.870 -0.034 0.000 1.085 417 L CA 2.489 57.402 54.840 0.123 0.000 0.755 417 L CB -0.593 41.659 42.059 0.321 0.000 0.904 417 L HN 0.574 nan 8.230 nan 0.000 0.435 418 E N -0.853 119.152 120.200 -0.326 0.000 2.077 418 E HA -0.251 4.102 4.350 0.005 0.000 0.193 418 E C 2.157 178.582 176.600 -0.291 0.000 0.989 418 E CA 1.374 57.364 56.400 -0.684 0.000 0.800 418 E CB -0.173 28.945 29.700 -0.972 0.000 0.746 418 E HN 0.424 nan 8.360 nan 0.000 0.452 419 L N 1.232 122.349 121.223 -0.177 0.000 2.056 419 L HA -0.186 4.157 4.340 0.005 0.000 0.207 419 L C 2.405 179.236 176.870 -0.065 0.000 1.078 419 L CA 1.865 56.644 54.840 -0.101 0.000 0.749 419 L CB -0.678 41.340 42.059 -0.068 0.000 0.901 419 L HN 0.128 nan 8.230 nan 0.000 0.433 420 Q N -0.246 119.530 119.800 -0.040 0.000 2.061 420 Q HA -0.196 4.147 4.340 0.005 0.000 0.204 420 Q C 2.084 178.084 176.000 -0.001 0.000 0.984 420 Q CA 2.253 58.046 55.803 -0.017 0.000 0.846 420 Q CB -0.593 28.158 28.738 0.021 0.000 0.902 420 Q HN 0.608 nan 8.270 nan 0.000 0.421 421 L N -0.145 121.103 121.223 0.042 0.000 2.141 421 L HA -0.147 4.196 4.340 0.005 0.000 0.209 421 L C 2.409 179.327 176.870 0.080 0.000 1.094 421 L CA 1.396 56.320 54.840 0.139 0.000 0.763 421 L CB -0.396 41.741 42.059 0.130 0.000 0.908 421 L HN 0.203 nan 8.230 nan 0.000 0.437 422 K N 0.171 120.568 120.400 -0.005 0.000 2.057 422 K HA -0.090 4.233 4.320 0.005 0.000 0.206 422 K C 2.075 178.656 176.600 -0.031 0.000 1.050 422 K CA 1.079 57.355 56.287 -0.018 0.000 0.935 422 K CB -0.058 32.413 32.500 -0.049 0.000 0.715 422 K HN 0.250 nan 8.250 nan 0.000 0.439 423 L N 0.474 121.665 121.223 -0.054 0.000 2.179 423 L HA -0.077 4.266 4.340 0.005 0.000 0.208 423 L C 2.038 178.833 176.870 -0.125 0.000 1.096 423 L CA 0.707 55.502 54.840 -0.075 0.000 0.779 423 L CB -0.242 41.774 42.059 -0.071 0.000 0.922 423 L HN 0.163 nan 8.230 nan 0.000 0.443 424 N N -1.086 117.502 118.700 -0.188 0.000 2.415 424 N HA -0.078 4.665 4.740 0.005 0.000 0.176 424 N C 0.344 175.465 175.510 -0.649 0.000 1.042 424 N CA 0.735 53.540 53.050 -0.409 0.000 0.902 424 N CB 0.367 38.565 38.487 -0.482 0.000 0.986 424 N HN 0.242 nan 8.380 nan 0.000 0.447 425 H N -0.663 118.380 119.070 -0.045 0.000 2.439 425 H HA 0.235 4.794 4.556 0.005 0.000 0.228 425 H C -1.830 173.477 175.328 -0.035 0.000 1.423 425 H CA -1.235 54.788 56.048 -0.042 0.000 1.386 425 H CB 1.347 31.081 29.762 -0.047 0.000 1.641 425 H HN 0.264 nan 8.280 nan 0.000 0.508 426 P HA -0.138 nan 4.420 nan 0.000 0.218 426 P C 0.755 178.066 177.300 0.018 0.000 1.148 426 P CA 1.170 64.275 63.100 0.009 0.000 0.822 426 P CB 0.589 32.280 31.700 -0.015 0.000 0.784 427 E N -0.019 120.196 120.200 0.025 0.000 2.474 427 E HA 0.071 4.424 4.350 0.005 0.000 0.195 427 E C 0.187 176.797 176.600 0.016 0.000 1.039 427 E CA -0.111 56.298 56.400 0.016 0.000 0.881 427 E CB 0.202 29.908 29.700 0.010 0.000 0.970 427 E HN 0.287 nan 8.360 nan 0.000 0.486 428 S N 1.001 116.719 115.700 0.029 0.000 2.422 428 S HA 0.337 4.810 4.470 0.005 0.000 0.308 428 S C 0.140 174.742 174.600 0.004 0.000 1.097 428 S CA -0.951 57.251 58.200 0.004 0.000 1.099 428 S CB 1.395 64.582 63.200 -0.021 0.000 0.976 428 S HN 0.057 nan 8.310 nan 0.000 0.471 429 S N 3.021 118.719 115.700 -0.004 0.000 2.565 429 S HA 0.305 4.778 4.470 0.005 0.000 0.274 429 S C 0.336 174.939 174.600 0.005 0.000 1.309 429 S CA -0.697 57.506 58.200 0.005 0.000 1.043 429 S CB 0.438 63.639 63.200 0.003 0.000 0.939 429 S HN 0.698 nan 8.310 nan 0.000 0.504 430 Q N -0.391 119.425 119.800 0.027 0.000 2.436 430 Q HA -0.198 4.145 4.340 0.005 0.000 0.264 430 Q C 0.629 176.647 176.000 0.029 0.000 1.093 430 Q CA 0.617 56.445 55.803 0.041 0.000 0.994 430 Q CB -1.987 26.764 28.738 0.020 0.000 1.434 430 Q HN 0.829 nan 8.270 nan 0.000 0.520 431 L N -0.835 120.402 121.223 0.024 0.000 2.083 431 L HA -0.094 4.249 4.340 0.005 0.000 0.209 431 L C 1.813 178.705 176.870 0.036 0.000 1.083 431 L CA 2.015 56.840 54.840 -0.024 0.000 0.752 431 L CB -0.494 41.525 42.059 -0.067 0.000 0.899 431 L HN 0.337 nan 8.230 nan 0.000 0.433 432 F N 0.226 120.146 119.950 -0.049 0.000 2.134 432 F HA -0.142 4.388 4.527 0.005 0.000 0.299 432 F C 2.264 178.060 175.800 -0.006 0.000 1.097 432 F CA 1.287 59.275 58.000 -0.020 0.000 1.264 432 F CB -0.782 38.223 39.000 0.008 0.000 1.001 432 F HN 0.153 nan 8.300 nan 0.000 0.479 433 A N 0.299 123.092 122.820 -0.046 0.000 1.873 433 A HA -0.169 4.154 4.320 0.005 0.000 0.215 433 A C 2.257 179.774 177.584 -0.111 0.000 1.186 433 A CA 1.672 53.631 52.037 -0.130 0.000 0.616 433 A CB -0.659 18.325 19.000 -0.027 0.000 0.823 433 A HN 0.419 nan 8.150 nan 0.000 0.442 434 K N -0.773 119.583 120.400 -0.075 0.000 2.103 434 K HA -0.135 4.188 4.320 0.005 0.000 0.207 434 K C 1.859 178.404 176.600 -0.093 0.000 1.048 434 K CA 1.379 57.623 56.287 -0.073 0.000 0.930 434 K CB -0.350 32.098 32.500 -0.088 0.000 0.716 434 K HN 0.387 nan 8.250 nan 0.000 0.444 435 L N 1.255 122.388 121.223 -0.151 0.000 2.044 435 L HA -0.084 4.259 4.340 0.005 0.000 0.205 435 L C 1.842 178.667 176.870 -0.075 0.000 1.075 435 L CA 1.454 56.166 54.840 -0.214 0.000 0.747 435 L CB -0.313 41.559 42.059 -0.311 0.000 0.903 435 L HN 0.117 nan 8.230 nan 0.000 0.435 436 L N -0.746 120.413 121.223 -0.106 0.000 2.131 436 L HA -0.220 4.123 4.340 0.005 0.000 0.210 436 L C 2.595 179.501 176.870 0.060 0.000 1.092 436 L CA 1.312 56.142 54.840 -0.016 0.000 0.759 436 L CB -0.647 41.276 42.059 -0.226 0.000 0.903 436 L HN 0.411 nan 8.230 nan 0.000 0.435 437 Q N 0.771 120.585 119.800 0.023 0.000 2.096 437 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 437 Q C 2.058 178.144 176.000 0.143 0.000 0.982 437 Q CA 1.596 57.436 55.803 0.061 0.000 0.850 437 Q CB -0.019 28.740 28.738 0.036 0.000 0.901 437 Q HN 0.140 nan 8.270 nan 0.000 0.422 438 K N -0.114 120.412 120.400 0.210 0.000 2.281 438 K HA -0.119 4.204 4.320 0.005 0.000 0.203 438 K C 1.900 178.721 176.600 0.369 0.000 1.046 438 K CA 1.300 57.810 56.287 0.371 0.000 0.938 438 K CB -0.342 32.478 32.500 0.533 0.000 0.737 438 K HN 0.446 nan 8.250 nan 0.000 0.458 439 M N 0.416 120.209 119.600 0.323 0.000 2.296 439 M HA -0.128 4.355 4.480 0.005 0.000 0.265 439 M C 2.105 178.488 176.300 0.139 0.000 1.064 439 M CA 1.838 57.280 55.300 0.237 0.000 1.109 439 M CB -0.511 32.204 32.600 0.192 0.000 1.396 439 M HN 0.241 nan 8.290 nan 0.000 0.430 440 T N -2.830 111.800 114.554 0.126 0.000 2.978 440 T HA -0.060 4.293 4.350 0.005 0.000 0.262 440 T C 1.340 176.091 174.700 0.085 0.000 1.063 440 T CA 0.893 63.048 62.100 0.091 0.000 1.140 440 T CB -0.224 68.688 68.868 0.074 0.000 0.886 440 T HN 0.217 nan 8.240 nan 0.000 0.470 441 D N 1.568 122.036 120.400 0.113 0.000 2.144 441 D HA 0.027 4.670 4.640 0.005 0.000 0.200 441 D C 2.120 178.388 176.300 -0.053 0.000 0.978 441 D CA 0.776 54.827 54.000 0.085 0.000 0.833 441 D CB -0.240 40.702 40.800 0.236 0.000 0.961 441 D HN 0.384 nan 8.370 nan 0.000 0.470 442 L N 0.655 121.836 121.223 -0.071 0.000 2.131 442 L HA -0.140 4.203 4.340 0.005 0.000 0.210 442 L C 2.552 179.420 176.870 -0.004 0.000 1.092 442 L CA 0.766 55.513 54.840 -0.155 0.000 0.759 442 L CB -0.162 41.855 42.059 -0.069 0.000 0.903 442 L HN -0.075 nan 8.230 nan 0.000 0.435 443 R N -0.033 120.513 120.500 0.076 0.000 2.070 443 R HA -0.201 4.142 4.340 0.005 0.000 0.233 443 R C 2.140 178.492 176.300 0.085 0.000 1.137 443 R CA 1.551 57.761 56.100 0.183 0.000 0.945 443 R CB -0.752 29.661 30.300 0.188 0.000 0.845 443 R HN 0.419 nan 8.270 nan 0.000 0.430 444 Q N 0.673 120.488 119.800 0.024 0.000 2.061 444 Q HA -0.088 4.255 4.340 0.005 0.000 0.204 444 Q C 2.116 178.065 176.000 -0.084 0.000 0.984 444 Q CA 1.586 57.375 55.803 -0.022 0.000 0.846 444 Q CB -0.191 28.539 28.738 -0.014 0.000 0.902 444 Q HN 0.319 nan 8.270 nan 0.000 0.421 445 I N -0.265 120.221 120.570 -0.140 0.000 2.286 445 I HA -0.265 3.908 4.170 0.005 0.000 0.248 445 I C 2.043 178.031 176.117 -0.214 0.000 1.115 445 I CA 0.750 61.901 61.300 -0.249 0.000 1.392 445 I CB -0.136 37.593 38.000 -0.451 0.000 1.065 445 I HN 0.150 nan 8.210 nan 0.000 0.418 446 V N 0.725 120.587 119.914 -0.085 0.000 2.323 446 V HA -0.255 3.868 4.120 0.005 0.000 0.244 446 V C 2.715 178.746 176.094 -0.105 0.000 1.041 446 V CA 2.424 64.733 62.300 0.015 0.000 1.025 446 V CB -1.153 30.717 31.823 0.077 0.000 0.656 446 V HN 0.621 nan 8.190 nan 0.000 0.451 447 T N -1.068 113.364 114.554 -0.203 0.000 2.746 447 T HA -0.290 4.063 4.350 0.005 0.000 0.267 447 T C 1.776 176.387 174.700 -0.149 0.000 1.039 447 T CA 1.849 63.814 62.100 -0.226 0.000 1.142 447 T CB -0.461 68.301 68.868 -0.177 0.000 0.866 447 T HN 0.600 nan 8.240 nan 0.000 0.444 448 E N 0.265 120.391 120.200 -0.124 0.000 2.153 448 E HA -0.278 4.075 4.350 0.005 0.000 0.194 448 E C 2.170 178.677 176.600 -0.154 0.000 0.988 448 E CA 1.196 57.514 56.400 -0.137 0.000 0.811 448 E CB -0.257 29.364 29.700 -0.132 0.000 0.746 448 E HN 0.801 nan 8.360 nan 0.000 0.466 449 H N -0.551 118.401 119.070 -0.197 0.000 2.395 449 H HA -0.026 4.534 4.556 0.006 0.000 0.299 449 H C 1.908 177.155 175.328 -0.134 0.000 1.070 449 H CA 1.612 57.576 56.048 -0.140 0.000 1.356 449 H CB 0.003 29.733 29.762 -0.053 0.000 1.401 449 H HN 0.028 nan 8.280 nan 0.000 0.524 450 V N 0.691 120.513 119.914 -0.154 0.000 2.343 450 V HA -0.288 3.835 4.120 0.005 0.000 0.247 450 V C 2.242 178.173 176.094 -0.272 0.000 1.051 450 V CA 2.178 64.298 62.300 -0.300 0.000 1.036 450 V CB -0.506 31.167 31.823 -0.250 0.000 0.654 450 V HN 0.539 nan 8.190 nan 0.000 0.451 451 Q N -0.760 118.908 119.800 -0.221 0.000 2.096 451 Q HA -0.227 4.116 4.340 0.005 0.000 0.204 451 Q C 2.225 178.086 176.000 -0.233 0.000 0.982 451 Q CA 1.510 57.194 55.803 -0.198 0.000 0.850 451 Q CB -0.287 28.348 28.738 -0.173 0.000 0.901 451 Q HN 0.429 nan 8.270 nan 0.000 0.422 452 L N 0.135 121.162 121.223 -0.328 0.000 2.131 452 L HA -0.173 4.170 4.340 0.005 0.000 0.210 452 L C 2.024 178.800 176.870 -0.157 0.000 1.092 452 L CA 1.457 56.042 54.840 -0.426 0.000 0.759 452 L CB -0.396 41.054 42.059 -1.015 0.000 0.903 452 L HN 0.223 nan 8.230 nan 0.000 0.435 453 L N -1.224 119.915 121.223 -0.140 0.000 2.291 453 L HA -0.162 4.181 4.340 0.005 0.000 0.214 453 L C 2.538 179.356 176.870 -0.087 0.000 1.120 453 L CA 0.528 55.331 54.840 -0.062 0.000 0.799 453 L CB -0.419 41.508 42.059 -0.220 0.000 0.925 453 L HN 0.362 nan 8.230 nan 0.000 0.446 454 Q N -0.433 119.287 119.800 -0.133 0.000 2.079 454 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 454 Q C 2.444 178.390 176.000 -0.089 0.000 0.974 454 Q CA 1.267 57.005 55.803 -0.108 0.000 0.840 454 Q CB -0.483 28.186 28.738 -0.116 0.000 0.898 454 Q HN 0.369 nan 8.270 nan 0.000 0.430 455 V N 1.815 121.662 119.914 -0.111 0.000 2.233 455 V HA -0.278 3.845 4.120 0.005 0.000 0.247 455 V C 2.455 178.490 176.094 -0.099 0.000 1.050 455 V CA 1.726 63.958 62.300 -0.113 0.000 1.010 455 V CB -0.706 31.023 31.823 -0.157 0.000 0.637 455 V HN 0.268 nan 8.190 nan 0.000 0.444 456 I N -0.246 120.269 120.570 -0.092 0.000 2.145 456 I HA -0.361 3.812 4.170 0.005 0.000 0.244 456 I C 2.632 178.721 176.117 -0.047 0.000 1.075 456 I CA 2.173 63.417 61.300 -0.093 0.000 1.332 456 I CB -0.511 37.474 38.000 -0.025 0.000 1.033 456 I HN 0.319 nan 8.210 nan 0.000 0.410 457 K N 1.161 121.544 120.400 -0.028 0.000 2.103 457 K HA -0.226 4.097 4.320 0.005 0.000 0.207 457 K C 2.082 178.665 176.600 -0.028 0.000 1.048 457 K CA 1.584 57.859 56.287 -0.020 0.000 0.930 457 K CB 0.063 32.551 32.500 -0.020 0.000 0.716 457 K HN 0.259 nan 8.250 nan 0.000 0.444 458 K N -0.711 119.664 120.400 -0.041 0.000 2.076 458 K HA -0.045 4.278 4.320 0.005 0.000 0.204 458 K C 1.779 178.358 176.600 -0.035 0.000 1.051 458 K CA 1.647 57.911 56.287 -0.038 0.000 0.949 458 K CB 0.164 32.635 32.500 -0.047 0.000 0.726 458 K HN 0.279 nan 8.250 nan 0.000 0.443 459 T N -0.777 113.750 114.554 -0.045 0.000 3.122 459 T HA 0.125 4.479 4.350 0.005 0.000 0.250 459 T C -0.054 174.639 174.700 -0.012 0.000 1.067 459 T CA -0.104 61.976 62.100 -0.033 0.000 0.966 459 T CB 0.213 69.051 68.868 -0.050 0.000 1.002 459 T HN -0.124 nan 8.240 nan 0.000 0.542 460 E N 1.249 121.440 120.200 -0.015 0.000 2.580 460 E HA 0.373 4.726 4.350 0.005 0.000 0.248 460 E C 0.997 177.586 176.600 -0.018 0.000 1.018 460 E CA -0.032 56.365 56.400 -0.005 0.000 0.775 460 E CB 0.770 30.472 29.700 0.003 0.000 1.378 460 E HN 0.369 nan 8.360 nan 0.000 0.401 461 T N 1.186 115.732 114.554 -0.014 0.000 2.760 461 T HA -0.205 4.148 4.350 0.005 0.000 0.269 461 T C 0.890 175.580 174.700 -0.017 0.000 1.047 461 T CA 1.737 63.828 62.100 -0.014 0.000 1.139 461 T CB -0.356 nan 68.868 nan 0.000 0.855 461 T HN 0.253 nan 8.240 nan 0.000 0.471 462 D N 0.434 120.818 120.400 -0.027 0.000 3.139 462 D HA 0.465 5.108 4.640 0.005 0.000 0.268 462 D C 1.463 177.732 176.300 -0.052 0.000 1.322 462 D CA 0.367 54.348 54.000 -0.032 0.000 0.940 462 D CB -0.520 40.258 40.800 -0.037 0.000 1.050 462 D HN 0.441 nan 8.370 nan 0.000 0.503 463 M N 1.168 120.747 119.600 -0.034 0.000 2.605 463 M HA -0.172 4.311 4.480 0.005 0.000 0.269 463 M C 1.351 177.653 176.300 0.002 0.000 1.064 463 M CA 2.057 57.339 55.300 -0.030 0.000 1.078 463 M CB -2.022 30.587 32.600 0.016 0.000 1.234 463 M HN 1.008 nan 8.290 nan 0.000 0.483 464 S N -0.508 115.225 115.700 0.056 0.000 3.312 464 S HA 0.158 4.631 4.470 0.005 0.000 0.667 464 S C -0.865 173.863 174.600 0.213 0.000 0.777 464 S CA 0.334 58.593 58.200 0.099 0.000 1.365 464 S CB -1.980 61.260 63.200 0.066 0.000 1.146 464 S HN 2.227 nan 8.310 nan 0.000 0.726 465 L N 4.138 125.483 121.223 0.204 0.000 2.386 465 L HA 0.574 4.917 4.340 0.005 0.000 0.271 465 L C 0.387 177.384 176.870 0.212 0.000 0.993 465 L CA -0.537 54.458 54.840 0.259 0.000 0.819 465 L CB 1.719 43.922 42.059 0.241 0.000 1.294 465 L HN 0.934 nan 8.230 nan 0.000 0.414 466 H N 6.116 125.259 119.070 0.121 0.000 3.115 466 H HA 0.001 4.560 4.556 0.005 0.000 0.324 466 H C -1.769 173.599 175.328 0.066 0.000 1.007 466 H CA -0.279 55.814 56.048 0.076 0.000 1.385 466 H CB 1.140 30.927 29.762 0.041 0.000 1.351 466 H HN 0.493 nan 8.280 nan 0.000 0.592 467 P HA -0.221 nan 4.420 nan 0.000 0.217 467 P C 1.814 179.236 177.300 0.203 0.000 1.148 467 P CA 0.841 63.986 63.100 0.075 0.000 0.828 467 P CB 0.283 31.948 31.700 -0.058 0.000 0.783 468 L N -0.379 121.102 121.223 0.430 0.000 2.027 468 L HA -0.092 4.251 4.340 0.005 0.000 0.206 468 L C 2.586 179.502 176.870 0.077 0.000 1.074 468 L CA 1.629 56.574 54.840 0.174 0.000 0.745 468 L CB -1.472 40.605 42.059 0.030 0.000 0.898 468 L HN -0.171 nan 8.230 nan 0.000 0.433 469 L N -1.131 120.161 121.223 0.114 0.000 2.141 469 L HA -0.200 4.143 4.340 0.005 0.000 0.209 469 L C 2.581 179.562 176.870 0.186 0.000 1.094 469 L CA 1.053 55.950 54.840 0.095 0.000 0.763 469 L CB -0.626 41.553 42.059 0.199 0.000 0.908 469 L HN 0.414 nan 8.230 nan 0.000 0.437 470 Q N -0.092 119.829 119.800 0.201 0.000 2.084 470 Q HA -0.255 4.088 4.340 0.005 0.000 0.202 470 Q C 2.102 178.180 176.000 0.129 0.000 0.978 470 Q CA 1.617 57.533 55.803 0.188 0.000 0.844 470 Q CB -0.089 28.729 28.738 0.134 0.000 0.898 470 Q HN 0.501 nan 8.270 nan 0.000 0.426 471 E N 0.944 121.190 120.200 0.078 0.000 2.031 471 E HA -0.200 4.153 4.350 0.005 0.000 0.193 471 E C 1.977 178.573 176.600 -0.007 0.000 0.994 471 E CA 0.943 57.364 56.400 0.034 0.000 0.800 471 E CB -0.058 29.655 29.700 0.020 0.000 0.752 471 E HN 0.308 nan 8.360 nan 0.000 0.447 472 I N 0.138 120.671 120.570 -0.062 0.000 2.208 472 I HA -0.281 3.892 4.170 0.005 0.000 0.245 472 I C 1.884 177.895 176.117 -0.177 0.000 1.097 472 I CA 1.105 62.305 61.300 -0.168 0.000 1.363 472 I CB -0.223 37.627 38.000 -0.251 0.000 1.051 472 I HN 0.236 nan 8.210 nan 0.000 0.413 473 Y N 0.670 120.973 120.300 0.005 0.000 2.516 473 Y HA 0.016 4.569 4.550 0.006 0.000 0.291 473 Y C 1.359 177.252 175.900 -0.012 0.000 1.131 473 Y CA 0.080 58.169 58.100 -0.018 0.000 1.281 473 Y CB -0.377 38.078 38.460 -0.008 0.000 1.013 473 Y HN 0.019 nan 8.280 nan 0.000 0.554 474 K N 2.050 122.531 120.400 0.134 0.000 2.361 474 K HA -0.071 4.252 4.320 0.005 0.000 0.283 474 K C -0.592 176.050 176.600 0.071 0.000 1.078 474 K CA 0.465 56.805 56.287 0.089 0.000 1.041 474 K CB -0.292 32.245 32.500 0.062 0.000 0.932 474 K HN 0.253 nan 8.250 nan 0.000 0.462 475 D N 2.600 123.052 120.400 0.086 0.000 2.718 475 D HA -0.215 4.428 4.640 0.005 0.000 0.242 475 D C 0.067 176.450 176.300 0.138 0.000 1.123 475 D CA 0.600 54.660 54.000 0.101 0.000 0.690 475 D CB -0.733 40.119 40.800 0.086 0.000 1.059 475 D HN 0.388 nan 8.370 nan 0.000 0.429 476 L N 0.200 121.522 121.223 0.164 0.000 2.543 476 L HA 0.450 4.793 4.340 0.005 0.000 0.181 476 L C 0.425 177.600 176.870 0.509 0.000 1.437 476 L CA 0.801 55.788 54.840 0.245 0.000 3.059 476 L CB 0.039 42.227 42.059 0.215 0.000 2.916 476 L HN 0.282 nan 8.230 nan 0.000 1.037 477 Y N 0.000 120.447 120.300 0.246 0.000 2.660 477 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 477 Y CA 0.000 58.220 58.100 0.200 0.000 1.940 477 Y CB 0.000 38.607 38.460 0.246 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758