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 1kkq_1_D DATA FIRST_RESID 200 DATA SEQUENCE TADLKSLAKR IYEAYLKNFN MNKVKARVIL SGKASNNPPF VIHDMETLCM DATA SEQUENCE AEKTLVAKLV ANGIQNKEAE VRIFHCCQCT SVETVTELTE FAKAIPGFAN DATA SEQUENCE LDLNDQVTLL KYGVYEAIFA MLSSVMNKDG MLVAYGNGFI TREFLKSLRK DATA SEQUENCE PFCDIMEPKF DFAMKFNALE LDDSDISLFV AAIICCGDRP GLLNVGHIEK DATA SEQUENCE MQEGIVHVLR LHLQSNHPDD IFLFPKLLQK MADLRQLVTE HAQLVQIIKK DATA SEQUENCE TESDAALHPL LQEIYRDMY 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 200 T HA 0.000 nan 4.350 nan 0.000 0.228 200 T C 0.000 174.728 174.700 0.047 0.000 1.109 200 T CA 0.000 62.137 62.100 0.062 0.000 1.349 200 T CB 0.000 68.900 68.868 0.054 0.000 0.612 201 A N 1.358 124.200 122.820 0.036 0.000 1.825 201 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 201 A C 1.689 179.293 177.584 0.033 0.000 1.206 201 A CA 2.092 54.147 52.037 0.030 0.000 0.609 201 A CB -0.417 18.596 19.000 0.022 0.000 0.851 201 A HN 0.287 nan 8.150 nan 0.000 0.445 202 D N -1.468 118.952 120.400 0.034 0.000 2.363 202 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 202 D C 0.933 177.261 176.300 0.047 0.000 1.093 202 D CA 0.044 54.066 54.000 0.036 0.000 0.837 202 D CB 0.608 41.425 40.800 0.029 0.000 0.948 202 D HN 0.194 nan 8.370 nan 0.000 0.507 203 L N -0.057 121.200 121.223 0.056 0.000 2.554 203 L HA 0.147 4.487 4.340 -0.000 0.000 0.225 203 L C 1.852 178.767 176.870 0.075 0.000 1.104 203 L CA 0.742 55.629 54.840 0.078 0.000 0.866 203 L CB 0.287 42.409 42.059 0.105 0.000 1.047 203 L HN -0.226 nan 8.230 nan 0.000 0.468 204 K N -0.631 119.805 120.400 0.061 0.000 2.137 204 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 204 K C 2.000 178.633 176.600 0.056 0.000 1.052 204 K CA 1.431 57.752 56.287 0.055 0.000 0.961 204 K CB -0.049 32.480 32.500 0.047 0.000 0.741 204 K HN 0.303 nan 8.250 nan 0.000 0.452 205 S N 0.407 116.139 115.700 0.054 0.000 2.562 205 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 205 S C 1.658 176.295 174.600 0.062 0.000 0.975 205 S CA 0.330 58.564 58.200 0.056 0.000 0.918 205 S CB -0.239 62.989 63.200 0.047 0.000 0.772 205 S HN 0.235 nan 8.310 nan 0.000 0.531 206 L N 2.526 123.787 121.223 0.063 0.000 1.994 206 L HA 0.146 4.486 4.340 -0.000 0.000 0.208 206 L C 2.578 179.492 176.870 0.073 0.000 1.071 206 L CA 1.965 56.845 54.840 0.066 0.000 0.745 206 L CB -1.398 40.701 42.059 0.067 0.000 0.892 206 L HN 0.302 nan 8.230 nan 0.000 0.431 207 A N -0.553 122.304 122.820 0.061 0.000 1.898 207 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 207 A C 2.421 180.065 177.584 0.099 0.000 1.181 207 A CA 1.866 53.929 52.037 0.043 0.000 0.620 207 A CB -0.626 18.365 19.000 -0.015 0.000 0.819 207 A HN 0.528 nan 8.150 nan 0.000 0.442 208 K N -0.901 119.566 120.400 0.112 0.000 2.057 208 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 208 K C 2.294 178.985 176.600 0.152 0.000 1.049 208 K CA 1.301 57.681 56.287 0.155 0.000 0.931 208 K CB -0.143 32.426 32.500 0.115 0.000 0.714 208 K HN 0.181 nan 8.250 nan 0.000 0.440 209 R N 0.926 121.495 120.500 0.116 0.000 2.070 209 R HA -0.042 4.298 4.340 -0.000 0.000 0.233 209 R C 2.260 178.650 176.300 0.149 0.000 1.137 209 R CA 1.643 57.806 56.100 0.106 0.000 0.945 209 R CB -0.737 29.610 30.300 0.079 0.000 0.845 209 R HN 0.375 nan 8.270 nan 0.000 0.430 210 I N -0.218 120.456 120.570 0.174 0.000 2.179 210 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 210 I C 2.316 178.669 176.117 0.393 0.000 1.088 210 I CA 1.313 62.771 61.300 0.263 0.000 1.357 210 I CB -0.496 37.639 38.000 0.223 0.000 1.051 210 I HN 0.122 nan 8.210 nan 0.000 0.409 211 Y N 2.294 122.676 120.300 0.136 0.000 2.097 211 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 211 Y C 2.529 178.522 175.900 0.155 0.000 1.152 211 Y CA 1.471 59.626 58.100 0.092 0.000 1.136 211 Y CB -0.548 37.914 38.460 0.003 0.000 0.975 211 Y HN 0.187 nan 8.280 nan 0.000 0.498 212 E N 0.143 120.347 120.200 0.006 0.000 2.130 212 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 212 E C 2.329 178.942 176.600 0.022 0.000 0.998 212 E CA 1.299 57.637 56.400 -0.102 0.000 0.806 212 E CB -0.568 29.121 29.700 -0.018 0.000 0.738 212 E HN 0.554 nan 8.360 nan 0.000 0.459 213 A N 0.541 123.464 122.820 0.171 0.000 2.067 213 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 213 A C 1.966 179.716 177.584 0.276 0.000 1.158 213 A CA 1.064 53.253 52.037 0.253 0.000 0.661 213 A CB -0.535 18.687 19.000 0.369 0.000 0.801 213 A HN 0.358 nan 8.150 nan 0.000 0.452 214 Y N 0.082 120.435 120.300 0.088 0.000 2.243 214 Y HA 0.041 4.591 4.550 -0.000 0.000 0.293 214 Y C 1.818 177.745 175.900 0.044 0.000 1.124 214 Y CA 1.325 59.399 58.100 -0.044 0.000 1.159 214 Y CB -0.177 38.277 38.460 -0.009 0.000 1.008 214 Y HN 0.182 nan 8.280 nan 0.000 0.527 215 L N 0.573 121.917 121.223 0.201 0.000 2.093 215 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 215 L C 2.557 179.421 176.870 -0.011 0.000 1.085 215 L CA 1.902 56.781 54.840 0.065 0.000 0.755 215 L CB -0.478 41.517 42.059 -0.107 0.000 0.904 215 L HN 0.171 nan 8.230 nan 0.000 0.435 216 K N -0.196 120.185 120.400 -0.032 0.000 2.167 216 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 216 K C 1.614 178.146 176.600 -0.114 0.000 1.052 216 K CA 1.075 57.329 56.287 -0.055 0.000 0.956 216 K CB 0.168 32.648 32.500 -0.034 0.000 0.735 216 K HN 0.328 nan 8.250 nan 0.000 0.451 217 N N -0.500 118.069 118.700 -0.218 0.000 2.368 217 N HA 0.030 4.770 4.740 -0.000 0.000 0.178 217 N C -0.633 174.517 175.510 -0.600 0.000 1.076 217 N CA 0.281 53.080 53.050 -0.417 0.000 0.889 217 N CB 0.471 38.639 38.487 -0.532 0.000 1.040 217 N HN -0.014 nan 8.380 nan 0.000 0.463 218 F N 1.581 121.380 119.950 -0.251 0.000 2.385 218 F HA 0.313 4.839 4.527 -0.000 0.000 0.360 218 F C 1.612 177.314 175.800 -0.163 0.000 1.122 218 F CA -0.969 56.863 58.000 -0.280 0.000 1.090 218 F CB 0.788 39.446 39.000 -0.570 0.000 1.150 218 F HN -0.103 nan 8.300 nan 0.000 0.472 219 N N 2.129 120.882 118.700 0.088 0.000 2.025 219 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 219 N C 0.589 176.158 175.510 0.099 0.000 1.044 219 N CA 1.053 54.160 53.050 0.095 0.000 0.851 219 N CB 0.075 38.665 38.487 0.172 0.000 1.036 219 N HN 0.421 nan 8.380 nan 0.000 0.422 220 M N 1.455 121.114 119.600 0.099 0.000 2.264 220 M HA 0.193 4.673 4.480 -0.000 0.000 0.352 220 M C -0.799 175.518 176.300 0.030 0.000 1.173 220 M CA -0.591 54.753 55.300 0.073 0.000 1.075 220 M CB 1.261 33.896 32.600 0.058 0.000 1.621 220 M HN 0.240 nan 8.290 nan 0.000 0.457 221 N N 2.717 121.459 118.700 0.069 0.000 3.102 221 N HA 0.412 5.152 4.740 -0.000 0.000 0.299 221 N C -0.113 175.483 175.510 0.143 0.000 1.482 221 N CA -0.808 52.311 53.050 0.116 0.000 0.785 221 N CB 0.591 39.223 38.487 0.242 0.000 1.680 221 N HN 0.599 nan 8.380 nan 0.000 0.594 222 K N -0.396 120.117 120.400 0.188 0.000 2.002 222 K HA -0.086 4.233 4.320 -0.000 0.000 0.209 222 K C 1.454 178.123 176.600 0.114 0.000 1.048 222 K CA 1.908 58.276 56.287 0.135 0.000 0.930 222 K CB -0.425 32.146 32.500 0.118 0.000 0.714 222 K HN 0.408 nan 8.250 nan 0.000 0.438 223 V N 1.637 121.625 119.914 0.122 0.000 2.220 223 V HA -0.375 3.744 4.120 -0.000 0.000 0.250 223 V C 2.124 178.273 176.094 0.092 0.000 1.053 223 V CA 2.357 64.718 62.300 0.100 0.000 1.019 223 V CB -0.991 30.897 31.823 0.109 0.000 0.646 223 V HN 0.361 nan 8.190 nan 0.000 0.455 224 K N 1.093 121.552 120.400 0.098 0.000 2.107 224 K HA -0.265 4.055 4.320 -0.000 0.000 0.211 224 K C 2.328 178.983 176.600 0.091 0.000 1.049 224 K CA 1.906 58.246 56.287 0.089 0.000 0.927 224 K CB -0.720 31.835 32.500 0.091 0.000 0.714 224 K HN 0.559 nan 8.250 nan 0.000 0.452 225 A N 1.452 124.331 122.820 0.097 0.000 1.933 225 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 225 A C 1.985 179.631 177.584 0.104 0.000 1.175 225 A CA 1.195 53.293 52.037 0.102 0.000 0.628 225 A CB -0.218 18.840 19.000 0.097 0.000 0.814 225 A HN 0.118 nan 8.150 nan 0.000 0.444 226 R N -0.575 119.980 120.500 0.092 0.000 2.276 226 R HA 0.081 4.421 4.340 -0.000 0.000 0.203 226 R C 1.621 177.963 176.300 0.071 0.000 1.017 226 R CA 0.750 56.899 56.100 0.082 0.000 1.010 226 R CB -0.447 29.895 30.300 0.070 0.000 0.900 226 R HN 0.456 nan 8.270 nan 0.000 0.469 227 V N 0.374 120.331 119.914 0.071 0.000 2.992 227 V HA -0.028 4.092 4.120 -0.000 0.000 0.250 227 V C 2.120 178.251 176.094 0.061 0.000 1.090 227 V CA 0.862 63.198 62.300 0.059 0.000 1.101 227 V CB -0.065 31.792 31.823 0.057 0.000 0.743 227 V HN 0.120 nan 8.190 nan 0.000 0.468 228 I N -0.584 120.032 120.570 0.077 0.000 2.277 228 I HA -0.145 4.024 4.170 -0.000 0.000 0.243 228 I C 2.193 178.358 176.117 0.079 0.000 1.094 228 I CA 1.282 62.631 61.300 0.082 0.000 1.393 228 I CB -0.231 37.834 38.000 0.107 0.000 1.078 228 I HN 0.227 nan 8.210 nan 0.000 0.417 229 L N 0.230 121.518 121.223 0.107 0.000 1.925 229 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 229 L C 2.723 179.626 176.870 0.055 0.000 1.082 229 L CA 1.819 56.725 54.840 0.111 0.000 0.764 229 L CB -0.729 41.431 42.059 0.168 0.000 0.887 229 L HN 0.225 nan 8.230 nan 0.000 0.432 230 S N 0.019 115.755 115.700 0.060 0.000 2.331 230 S HA -0.064 4.406 4.470 -0.000 0.000 0.208 230 S C 2.057 176.675 174.600 0.029 0.000 1.032 230 S CA 0.609 58.832 58.200 0.038 0.000 0.991 230 S CB -1.435 61.790 63.200 0.041 0.000 0.980 230 S HN 0.526 nan 8.310 nan 0.000 0.433 231 G N 2.043 110.863 108.800 0.034 0.000 2.927 231 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.229 231 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.229 231 G C 0.359 175.273 174.900 0.023 0.000 1.102 231 G CA 1.823 46.940 45.100 0.029 0.000 0.742 231 G HN 0.510 nan 8.290 nan 0.000 0.652 232 K N -0.502 119.911 120.400 0.022 0.000 4.075 232 K HA -0.148 4.172 4.320 -0.000 0.000 0.278 232 K C 1.296 177.906 176.600 0.017 0.000 0.862 232 K CA 0.559 56.855 56.287 0.015 0.000 0.762 232 K CB -1.380 31.123 32.500 0.005 0.000 1.660 232 K HN 0.601 nan 8.250 nan 0.000 0.437 233 A N 0.459 123.293 122.820 0.023 0.000 1.832 233 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 233 A C 0.945 178.540 177.584 0.019 0.000 1.242 233 A CA 1.213 53.263 52.037 0.022 0.000 0.603 233 A CB -0.162 18.855 19.000 0.028 0.000 0.902 233 A HN 0.680 nan 8.150 nan 0.000 0.455 234 S N -0.354 115.360 115.700 0.022 0.000 2.654 234 S HA 0.358 4.827 4.470 -0.000 0.000 0.283 234 S C -0.343 174.268 174.600 0.018 0.000 1.180 234 S CA -0.438 57.773 58.200 0.019 0.000 1.021 234 S CB 0.899 64.112 63.200 0.022 0.000 1.018 234 S HN 0.507 nan 8.310 nan 0.000 0.532 235 N N 1.437 120.146 118.700 0.015 0.000 2.955 235 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 235 N C -1.086 174.433 175.510 0.016 0.000 1.123 235 N CA -0.253 52.804 53.050 0.013 0.000 0.949 235 N CB -0.140 38.352 38.487 0.008 0.000 1.214 235 N HN 0.693 nan 8.380 nan 0.000 0.504 236 N N 3.565 122.278 118.700 0.022 0.000 2.824 236 N HA 0.211 4.951 4.740 -0.000 0.000 0.224 236 N C -2.735 172.797 175.510 0.038 0.000 1.418 236 N CA -1.018 52.049 53.050 0.028 0.000 0.743 236 N CB 0.983 39.486 38.487 0.026 0.000 1.395 236 N HN 0.362 nan 8.380 nan 0.000 0.548 237 P HA 0.411 nan 4.420 nan 0.000 0.275 237 P C -2.574 174.768 177.300 0.069 0.000 1.270 237 P CA -0.728 62.392 63.100 0.033 0.000 0.791 237 P CB -0.303 31.396 31.700 -0.002 0.000 1.089 238 P HA 0.176 nan 4.420 nan 0.000 0.276 238 P C -0.390 177.020 177.300 0.182 0.000 1.230 238 P CA -0.264 62.922 63.100 0.144 0.000 0.776 238 P CB -0.006 31.799 31.700 0.175 0.000 0.888 239 F N 4.577 124.564 119.950 0.063 0.000 2.608 239 F HA 0.076 4.603 4.527 -0.000 0.000 0.380 239 F C -0.406 175.441 175.800 0.078 0.000 1.083 239 F CA -0.190 57.839 58.000 0.047 0.000 1.266 239 F CB 0.207 39.230 39.000 0.038 0.000 1.076 239 F HN 0.002 nan 8.300 nan 0.000 0.574 240 V N 8.403 128.091 119.914 -0.376 0.000 2.407 240 V HA 0.265 4.385 4.120 -0.000 0.000 0.278 240 V C 0.271 175.953 176.094 -0.688 0.000 1.037 240 V CA -0.665 61.432 62.300 -0.337 0.000 0.900 240 V CB 1.145 32.922 31.823 -0.077 0.000 0.983 240 V HN 0.533 nan 8.190 nan 0.000 0.459 241 I N 6.133 126.446 120.570 -0.429 0.000 2.312 241 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 241 I C 0.587 176.503 176.117 -0.334 0.000 1.008 241 I CA -0.252 60.753 61.300 -0.492 0.000 1.226 241 I CB 0.741 38.601 38.000 -0.233 0.000 1.371 241 I HN 0.946 nan 8.210 nan 0.000 0.468 242 H N 2.008 120.786 119.070 -0.488 0.000 3.794 242 H HA 0.302 4.858 4.556 -0.000 0.000 0.258 242 H C -0.680 174.077 175.328 -0.951 0.000 1.120 242 H CA -0.558 55.200 56.048 -0.483 0.000 1.166 242 H CB 0.111 29.757 29.762 -0.194 0.000 1.517 242 H HN 0.560 nan 8.280 nan 0.000 0.615 243 D N -0.558 119.241 120.400 -1.000 0.000 2.523 243 D HA 0.189 4.829 4.640 -0.000 0.000 0.236 243 D C 1.109 177.026 176.300 -0.639 0.000 1.094 243 D CA -0.958 52.634 54.000 -0.680 0.000 0.942 243 D CB 1.189 41.922 40.800 -0.111 0.000 1.447 243 D HN -0.161 nan 8.370 nan 0.000 0.479 244 M N 0.123 119.602 119.600 -0.202 0.000 2.192 244 M HA -0.181 4.298 4.480 -0.000 0.000 0.256 244 M C 1.641 177.908 176.300 -0.056 0.000 1.076 244 M CA 1.714 57.011 55.300 -0.005 0.000 1.075 244 M CB -1.104 31.542 32.600 0.078 0.000 1.368 244 M HN 0.797 nan 8.290 nan 0.000 0.406 245 E N 0.040 120.183 120.200 -0.095 0.000 2.016 245 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 245 E C 1.825 178.376 176.600 -0.081 0.000 0.985 245 E CA 1.989 58.353 56.400 -0.061 0.000 0.802 245 E CB -0.033 29.643 29.700 -0.039 0.000 0.762 245 E HN 0.571 nan 8.360 nan 0.000 0.448 246 T N 0.186 114.621 114.554 -0.198 0.000 2.822 246 T HA -0.216 4.134 4.350 -0.000 0.000 0.270 246 T C 1.947 176.573 174.700 -0.123 0.000 1.064 246 T CA 1.359 63.342 62.100 -0.195 0.000 1.131 246 T CB -0.348 68.154 68.868 -0.610 0.000 0.858 246 T HN 0.196 nan 8.240 nan 0.000 0.483 247 L N 0.329 121.452 121.223 -0.166 0.000 2.156 247 L HA 0.204 4.544 4.340 -0.000 0.000 0.208 247 L C 2.486 179.380 176.870 0.041 0.000 1.095 247 L CA 1.067 55.890 54.840 -0.029 0.000 0.770 247 L CB -0.773 41.326 42.059 0.067 0.000 0.914 247 L HN 0.408 nan 8.230 nan 0.000 0.439 248 C N -0.644 118.672 119.300 0.028 0.000 2.457 248 C HA -0.055 4.405 4.460 -0.000 0.000 0.278 248 C C 2.612 177.632 174.990 0.050 0.000 1.309 248 C CA 0.928 59.968 59.018 0.036 0.000 1.735 248 C CB -0.738 27.015 27.740 0.022 0.000 1.992 248 C HN 0.584 nan 8.230 nan 0.000 0.493 249 M N 1.062 120.711 119.600 0.082 0.000 2.098 249 M HA -0.017 4.463 4.480 -0.000 0.000 0.262 249 M C 2.638 179.016 176.300 0.130 0.000 1.072 249 M CA 1.726 57.077 55.300 0.084 0.000 1.133 249 M CB -0.767 31.894 32.600 0.101 0.000 1.344 249 M HN 0.352 nan 8.290 nan 0.000 0.414 250 A N 1.657 124.653 122.820 0.293 0.000 1.873 250 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 250 A C 1.891 179.566 177.584 0.151 0.000 1.269 250 A CA 2.777 55.007 52.037 0.321 0.000 0.671 250 A CB -1.124 18.017 19.000 0.235 0.000 0.842 250 A HN 0.644 nan 8.150 nan 0.000 0.460 251 E N -0.094 120.165 120.200 0.098 0.000 2.285 251 E HA -0.045 4.305 4.350 -0.000 0.000 0.194 251 E C 1.717 178.331 176.600 0.023 0.000 0.997 251 E CA 1.193 57.625 56.400 0.054 0.000 0.845 251 E CB -0.352 29.368 29.700 0.034 0.000 0.782 251 E HN 0.750 nan 8.360 nan 0.000 0.491 252 K N 0.952 121.366 120.400 0.023 0.000 2.152 252 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 252 K C 1.709 178.308 176.600 -0.002 0.000 1.048 252 K CA 1.790 58.078 56.287 0.002 0.000 0.933 252 K CB -0.211 32.291 32.500 0.004 0.000 0.721 252 K HN 0.337 nan 8.250 nan 0.000 0.447 253 T N -1.105 113.452 114.554 0.005 0.000 3.107 253 T HA 0.032 4.382 4.350 -0.000 0.000 0.249 253 T C 1.440 176.148 174.700 0.013 0.000 1.096 253 T CA -0.248 61.849 62.100 -0.006 0.000 1.012 253 T CB 0.185 69.034 68.868 -0.032 0.000 0.977 253 T HN 0.067 nan 8.240 nan 0.000 0.527 254 L N 1.766 123.005 121.223 0.026 0.000 2.062 254 L HA 0.426 4.766 4.340 -0.000 0.000 0.202 254 L C 0.813 177.701 176.870 0.030 0.000 1.079 254 L CA 1.020 55.886 54.840 0.043 0.000 0.755 254 L CB -0.471 41.620 42.059 0.053 0.000 0.913 254 L HN 0.150 nan 8.230 nan 0.000 0.445 255 V N 1.827 121.744 119.914 0.005 0.000 2.389 255 V HA 0.311 4.431 4.120 -0.000 0.000 0.264 255 V C 0.881 176.973 176.094 -0.003 0.000 1.049 255 V CA -0.096 62.203 62.300 -0.002 0.000 0.932 255 V CB 0.231 32.030 31.823 -0.039 0.000 1.011 255 V HN 0.411 nan 8.190 nan 0.000 0.475 256 A N 5.372 128.195 122.820 0.005 0.000 3.004 256 A HA 0.206 4.525 4.320 -0.000 0.000 0.252 256 A C 1.209 178.792 177.584 -0.001 0.000 1.802 256 A CA 0.488 52.526 52.037 0.001 0.000 1.424 256 A CB -0.555 18.446 19.000 0.002 0.000 1.005 256 A HN 0.938 nan 8.150 nan 0.000 0.631 257 K N -0.338 120.058 120.400 -0.006 0.000 2.464 257 K HA 0.099 4.419 4.320 -0.000 0.000 0.181 257 K C 0.412 177.004 176.600 -0.013 0.000 1.786 257 K CA 0.079 56.363 56.287 -0.005 0.000 1.021 257 K CB -0.254 32.248 32.500 0.003 0.000 1.603 257 K HN 0.380 nan 8.250 nan 0.000 0.570 258 L N 1.282 122.491 121.223 -0.024 0.000 2.201 258 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 258 L C 1.542 178.401 176.870 -0.019 0.000 1.105 258 L CA 0.676 55.497 54.840 -0.032 0.000 0.775 258 L CB -0.094 41.939 42.059 -0.043 0.000 0.913 258 L HN -0.020 nan 8.230 nan 0.000 0.440 259 V N 0.338 120.243 119.914 -0.014 0.000 2.159 259 V HA 0.407 4.527 4.120 -0.000 0.000 0.296 259 V C 0.847 176.937 176.094 -0.007 0.000 1.762 259 V CA 0.848 63.142 62.300 -0.010 0.000 1.708 259 V CB -0.573 31.244 31.823 -0.010 0.000 1.484 259 V HN 0.449 nan 8.190 nan 0.000 0.512 260 A N 2.687 125.504 122.820 -0.006 0.000 2.510 260 A HA -0.008 4.312 4.320 -0.000 0.000 0.189 260 A C 1.261 178.844 177.584 -0.002 0.000 2.148 260 A CA 0.429 52.464 52.037 -0.003 0.000 1.512 260 A CB -0.679 18.320 19.000 -0.001 0.000 1.217 260 A HN 0.546 nan 8.150 nan 0.000 0.371 261 N N 0.720 119.418 118.700 -0.003 0.000 2.512 261 N HA 0.323 5.063 4.740 -0.000 0.000 0.183 261 N C 1.264 176.773 175.510 -0.002 0.000 1.073 261 N CA 2.068 55.117 53.050 -0.001 0.000 0.911 261 N CB 0.310 38.796 38.487 -0.000 0.000 0.964 261 N HN 1.459 nan 8.380 nan 0.000 0.447 262 G N 0.014 108.811 108.800 -0.004 0.000 2.163 262 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.213 262 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.213 262 G C 0.471 175.368 174.900 -0.005 0.000 0.991 262 G CA 0.148 45.246 45.100 -0.002 0.000 0.653 262 G HN 0.361 nan 8.290 nan 0.000 0.518 263 I N 0.844 121.405 120.570 -0.014 0.000 3.812 263 I HA 0.163 4.333 4.170 -0.000 0.000 0.319 263 I C 2.159 178.263 176.117 -0.022 0.000 1.353 263 I CA 0.556 61.842 61.300 -0.022 0.000 1.170 263 I CB 0.205 38.170 38.000 -0.058 0.000 1.057 263 I HN 0.266 nan 8.210 nan 0.000 0.411 264 Q N 1.895 121.688 119.800 -0.011 0.000 2.398 264 Q HA -0.014 4.325 4.340 -0.000 0.000 0.204 264 Q C 0.068 176.070 176.000 0.004 0.000 0.932 264 Q CA 1.016 56.816 55.803 -0.005 0.000 0.916 264 Q CB 0.117 28.853 28.738 -0.003 0.000 1.024 264 Q HN 0.662 nan 8.270 nan 0.000 0.504 265 N N 0.199 118.903 118.700 0.006 0.000 2.710 265 N HA 0.163 4.903 4.740 -0.000 0.000 0.244 265 N C -1.405 174.114 175.510 0.015 0.000 1.321 265 N CA -0.083 52.975 53.050 0.013 0.000 0.758 265 N CB 0.527 39.022 38.487 0.013 0.000 1.284 265 N HN 0.008 nan 8.380 nan 0.000 0.530 266 K N 2.528 122.939 120.400 0.018 0.000 2.954 266 K HA 0.131 4.451 4.320 -0.000 0.000 0.171 266 K C -0.773 175.841 176.600 0.024 0.000 1.079 266 K CA -0.384 55.916 56.287 0.021 0.000 0.908 266 K CB 0.677 33.192 32.500 0.025 0.000 1.142 266 K HN 0.438 nan 8.250 nan 0.000 0.613 267 E N 0.017 120.232 120.200 0.025 0.000 2.966 267 E HA -0.243 4.107 4.350 -0.000 0.000 0.153 267 E C -0.384 176.220 176.600 0.008 0.000 1.949 267 E CA 0.253 56.667 56.400 0.024 0.000 0.672 267 E CB -1.054 28.666 29.700 0.034 0.000 1.072 267 E HN 0.589 nan 8.360 nan 0.000 0.344 268 A N 3.924 126.753 122.820 0.016 0.000 3.125 268 A HA -0.003 4.316 4.320 -0.000 0.000 0.272 268 A C 1.223 178.787 177.584 -0.033 0.000 1.976 268 A CA 0.892 52.937 52.037 0.014 0.000 1.502 268 A CB -0.379 18.653 19.000 0.053 0.000 0.959 268 A HN 0.663 nan 8.150 nan 0.000 0.608 269 E N -0.891 119.226 120.200 -0.140 0.000 2.318 269 E HA -0.018 4.332 4.350 -0.000 0.000 0.180 269 E C -0.172 176.080 176.600 -0.581 0.000 0.931 269 E CA 0.315 56.482 56.400 -0.389 0.000 1.396 269 E CB -0.507 28.963 29.700 -0.383 0.000 2.229 269 E HN 0.282 nan 8.360 nan 0.000 0.855 270 V N 1.247 121.025 119.914 -0.228 0.000 3.483 270 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 270 V C 1.770 177.887 176.094 0.038 0.000 1.389 270 V CA 0.390 62.653 62.300 -0.061 0.000 1.101 270 V CB -0.008 31.840 31.823 0.042 0.000 0.971 270 V HN 0.122 nan 8.190 nan 0.000 0.434 271 R N -0.463 120.047 120.500 0.017 0.000 2.287 271 R HA 0.320 4.660 4.340 -0.000 0.000 0.197 271 R C 1.687 178.059 176.300 0.121 0.000 0.900 271 R CA 0.191 56.349 56.100 0.097 0.000 1.052 271 R CB 0.305 30.639 30.300 0.057 0.000 1.117 271 R HN 0.405 nan 8.270 nan 0.000 0.568 272 I N 0.693 121.283 120.570 0.034 0.000 3.241 272 I HA -0.183 3.987 4.170 -0.000 0.000 0.280 272 I C 1.361 177.501 176.117 0.039 0.000 1.320 272 I CA 1.037 62.345 61.300 0.013 0.000 1.413 272 I CB -0.144 37.811 38.000 -0.076 0.000 1.060 272 I HN 0.126 nan 8.210 nan 0.000 0.500 273 F N 0.123 120.085 119.950 0.020 0.000 2.317 273 F HA -0.095 4.432 4.527 -0.000 0.000 0.293 273 F C 2.592 178.440 175.800 0.080 0.000 1.085 273 F CA 0.878 58.905 58.000 0.046 0.000 1.390 273 F CB -0.014 39.010 39.000 0.041 0.000 1.077 273 F HN 0.102 nan 8.300 nan 0.000 0.517 274 H N 0.225 119.442 119.070 0.246 0.000 2.312 274 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 274 H C 2.379 177.773 175.328 0.111 0.000 1.051 274 H CA 2.377 58.518 56.048 0.155 0.000 1.227 274 H CB -0.781 29.035 29.762 0.090 0.000 1.389 274 H HN 0.275 nan 8.280 nan 0.000 0.524 275 C N 0.053 119.515 119.300 0.270 0.000 2.397 275 C HA -0.181 4.279 4.460 -0.000 0.000 0.282 275 C C 3.207 178.255 174.990 0.096 0.000 1.252 275 C CA 0.840 59.943 59.018 0.140 0.000 1.811 275 C CB -1.650 26.136 27.740 0.077 0.000 2.027 275 C HN 0.604 nan 8.230 nan 0.000 0.503 276 C N 0.308 119.653 119.300 0.075 0.000 2.576 276 C HA 0.016 4.476 4.460 -0.000 0.000 0.267 276 C C 2.665 177.675 174.990 0.032 0.000 1.364 276 C CA 0.523 59.537 59.018 -0.007 0.000 1.723 276 C CB -1.390 26.269 27.740 -0.135 0.000 1.778 276 C HN 0.602 nan 8.230 nan 0.000 0.572 277 Q N 0.172 120.043 119.800 0.119 0.000 2.013 277 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 277 Q C 2.549 178.615 176.000 0.110 0.000 0.974 277 Q CA 1.990 57.877 55.803 0.140 0.000 0.826 277 Q CB -0.902 27.931 28.738 0.158 0.000 0.895 277 Q HN 0.840 nan 8.270 nan 0.000 0.448 278 C N 0.259 119.630 119.300 0.119 0.000 2.376 278 C HA -0.138 4.322 4.460 -0.000 0.000 0.275 278 C C 2.624 177.648 174.990 0.057 0.000 1.200 278 C CA 1.293 60.368 59.018 0.095 0.000 1.756 278 C CB -1.766 26.039 27.740 0.108 0.000 2.050 278 C HN 0.399 nan 8.230 nan 0.000 0.460 279 T N 1.455 116.025 114.554 0.027 0.000 2.836 279 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 279 T C 1.885 176.576 174.700 -0.016 0.000 1.080 279 T CA 2.079 64.160 62.100 -0.031 0.000 1.128 279 T CB -0.408 68.419 68.868 -0.067 0.000 0.839 279 T HN 0.791 nan 8.240 nan 0.000 0.507 280 S N 0.199 115.909 115.700 0.016 0.000 2.384 280 S HA 0.052 4.522 4.470 -0.000 0.000 0.217 280 S C 2.321 176.931 174.600 0.018 0.000 1.041 280 S CA 0.305 58.516 58.200 0.020 0.000 0.948 280 S CB -0.368 62.870 63.200 0.063 0.000 0.872 280 S HN 0.277 nan 8.310 nan 0.000 0.512 281 V N 2.757 122.693 119.914 0.037 0.000 2.317 281 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 281 V C 2.665 178.766 176.094 0.012 0.000 1.065 281 V CA 1.772 64.087 62.300 0.025 0.000 1.049 281 V CB -0.587 31.255 31.823 0.032 0.000 0.651 281 V HN 0.422 nan 8.190 nan 0.000 0.450 282 E N 0.404 120.619 120.200 0.025 0.000 2.051 282 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 282 E C 2.455 179.073 176.600 0.030 0.000 0.991 282 E CA 2.162 58.586 56.400 0.039 0.000 0.799 282 E CB -0.282 29.465 29.700 0.078 0.000 0.748 282 E HN 0.847 nan 8.360 nan 0.000 0.449 283 T N -1.464 113.102 114.554 0.021 0.000 2.857 283 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 283 T C 2.141 176.854 174.700 0.021 0.000 1.048 283 T CA 1.062 63.182 62.100 0.034 0.000 1.139 283 T CB -0.522 68.349 68.868 0.005 0.000 0.874 283 T HN -0.053 nan 8.240 nan 0.000 0.455 284 V N 2.210 122.114 119.914 -0.017 0.000 2.490 284 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 284 V C 2.933 179.012 176.094 -0.024 0.000 1.061 284 V CA 2.127 64.402 62.300 -0.043 0.000 1.064 284 V CB -1.393 30.394 31.823 -0.061 0.000 0.670 284 V HN 0.595 nan 8.190 nan 0.000 0.461 285 T N -0.489 114.055 114.554 -0.017 0.000 2.812 285 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 285 T C 1.795 176.461 174.700 -0.057 0.000 1.042 285 T CA 1.329 63.414 62.100 -0.025 0.000 1.140 285 T CB -0.175 68.684 68.868 -0.014 0.000 0.870 285 T HN 0.576 nan 8.240 nan 0.000 0.445 286 E N 0.919 121.078 120.200 -0.068 0.000 2.051 286 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 286 E C 2.204 178.651 176.600 -0.255 0.000 0.991 286 E CA 0.849 57.115 56.400 -0.224 0.000 0.799 286 E CB -0.297 29.297 29.700 -0.177 0.000 0.748 286 E HN 0.374 nan 8.360 nan 0.000 0.449 287 L N 0.609 121.844 121.223 0.020 0.000 2.046 287 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 287 L C 2.565 179.444 176.870 0.015 0.000 1.077 287 L CA 1.239 56.179 54.840 0.166 0.000 0.747 287 L CB -0.356 41.790 42.059 0.146 0.000 0.896 287 L HN 0.188 nan 8.230 nan 0.000 0.432 288 T N -1.231 113.298 114.554 -0.043 0.000 2.737 288 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 288 T C 1.774 176.409 174.700 -0.108 0.000 1.038 288 T CA 1.034 63.089 62.100 -0.075 0.000 1.144 288 T CB -0.098 68.754 68.868 -0.025 0.000 0.866 288 T HN 0.242 nan 8.240 nan 0.000 0.434 289 E N 0.755 120.900 120.200 -0.092 0.000 2.077 289 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 289 E C 1.883 178.425 176.600 -0.097 0.000 0.989 289 E CA 0.764 57.108 56.400 -0.094 0.000 0.800 289 E CB -0.490 29.145 29.700 -0.108 0.000 0.746 289 E HN 0.499 nan 8.360 nan 0.000 0.452 290 F N 1.589 121.362 119.950 -0.296 0.000 2.134 290 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 290 F C 2.136 177.810 175.800 -0.210 0.000 1.097 290 F CA 1.325 59.175 58.000 -0.250 0.000 1.264 290 F CB -0.597 38.252 39.000 -0.252 0.000 1.001 290 F HN -0.035 nan 8.300 nan 0.000 0.479 291 A N 0.806 123.281 122.820 -0.576 0.000 1.902 291 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 291 A C 2.310 179.316 177.584 -0.963 0.000 1.181 291 A CA 1.708 53.104 52.037 -1.070 0.000 0.623 291 A CB -0.721 17.508 19.000 -1.286 0.000 0.818 291 A HN 0.435 nan 8.150 nan 0.000 0.443 292 K N -0.325 119.797 120.400 -0.464 0.000 2.113 292 K HA -0.177 4.142 4.320 -0.000 0.000 0.208 292 K C 2.049 178.620 176.600 -0.048 0.000 1.047 292 K CA 1.362 57.611 56.287 -0.064 0.000 0.928 292 K CB -0.345 32.152 32.500 -0.005 0.000 0.716 292 K HN 0.473 nan 8.250 nan 0.000 0.446 293 A N 1.163 123.907 122.820 -0.127 0.000 2.167 293 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 293 A C 1.023 178.561 177.584 -0.077 0.000 1.151 293 A CA 0.054 52.056 52.037 -0.057 0.000 0.735 293 A CB -0.288 18.715 19.000 0.005 0.000 0.802 293 A HN 0.147 nan 8.150 nan 0.000 0.467 294 I N 1.370 121.820 120.570 -0.201 0.000 2.671 294 I HA 0.041 4.210 4.170 -0.000 0.000 0.285 294 I C -2.045 174.073 176.117 0.002 0.000 1.148 294 I CA -1.465 59.750 61.300 -0.142 0.000 1.386 294 I CB 0.635 38.492 38.000 -0.238 0.000 1.406 294 I HN 0.023 nan 8.210 nan 0.000 0.540 295 P HA -0.100 nan 4.420 nan 0.000 0.165 295 P C 0.790 178.113 177.300 0.038 0.000 1.190 295 P CA 0.781 63.901 63.100 0.033 0.000 1.111 295 P CB -0.167 31.555 31.700 0.037 0.000 1.648 296 G N -0.339 108.490 108.800 0.049 0.000 3.655 296 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.219 296 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.219 296 G C 0.718 175.635 174.900 0.028 0.000 0.933 296 G CA -0.312 44.801 45.100 0.022 0.000 0.856 296 G HN 0.358 nan 8.290 nan 0.000 0.523 297 F N 2.757 122.665 119.950 -0.069 0.000 2.171 297 F HA 0.271 4.798 4.527 -0.000 0.000 0.300 297 F C 2.532 178.294 175.800 -0.064 0.000 1.090 297 F CA 2.254 60.213 58.000 -0.069 0.000 1.293 297 F CB 0.091 39.037 39.000 -0.090 0.000 1.013 297 F HN 0.216 nan 8.300 nan 0.000 0.486 298 A N -0.481 122.389 122.820 0.083 0.000 2.239 298 A HA -0.082 4.238 4.320 -0.000 0.000 0.209 298 A C 1.459 178.988 177.584 -0.092 0.000 1.171 298 A CA 1.256 53.294 52.037 0.002 0.000 0.768 298 A CB -1.030 17.998 19.000 0.046 0.000 0.790 298 A HN 0.634 nan 8.150 nan 0.000 0.478 299 N N -1.111 117.504 118.700 -0.143 0.000 2.184 299 N HA 0.244 4.984 4.740 -0.000 0.000 0.206 299 N C -0.552 174.832 175.510 -0.210 0.000 1.151 299 N CA -0.382 52.571 53.050 -0.161 0.000 0.878 299 N CB 0.382 38.769 38.487 -0.166 0.000 1.014 299 N HN 0.248 nan 8.380 nan 0.000 0.512 300 L N 0.164 121.234 121.223 -0.255 0.000 2.657 300 L HA 0.300 4.640 4.340 -0.000 0.000 0.240 300 L C 0.534 177.305 176.870 -0.166 0.000 1.151 300 L CA -0.354 54.361 54.840 -0.209 0.000 0.831 300 L CB 0.019 41.923 42.059 -0.258 0.000 1.539 300 L HN -0.145 nan 8.230 nan 0.000 0.511 301 D N -0.483 119.849 120.400 -0.112 0.000 2.361 301 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 301 D C 0.822 177.056 176.300 -0.111 0.000 1.200 301 D CA -0.097 53.853 54.000 -0.082 0.000 0.915 301 D CB 0.509 41.282 40.800 -0.044 0.000 1.170 301 D HN 0.298 nan 8.370 nan 0.000 0.444 302 L N 1.575 122.755 121.223 -0.071 0.000 2.492 302 L HA 0.070 4.410 4.340 -0.000 0.000 0.223 302 L C 0.916 177.761 176.870 -0.042 0.000 1.132 302 L CA 1.286 56.090 54.840 -0.059 0.000 0.850 302 L CB -0.559 41.481 42.059 -0.032 0.000 0.966 302 L HN 0.426 nan 8.230 nan 0.000 0.454 303 N N -0.773 117.905 118.700 -0.037 0.000 2.387 303 N HA -0.109 4.631 4.740 -0.000 0.000 0.176 303 N C 0.894 176.396 175.510 -0.014 0.000 1.022 303 N CA 0.428 53.469 53.050 -0.015 0.000 0.883 303 N CB 0.566 39.050 38.487 -0.005 0.000 1.019 303 N HN 0.249 nan 8.380 nan 0.000 0.435 304 D N 1.145 121.520 120.400 -0.043 0.000 2.149 304 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 304 D C 1.733 177.987 176.300 -0.076 0.000 0.972 304 D CA 0.925 54.900 54.000 -0.043 0.000 0.835 304 D CB -0.045 40.719 40.800 -0.061 0.000 0.966 304 D HN 0.288 nan 8.370 nan 0.000 0.476 305 Q N 0.072 119.770 119.800 -0.170 0.000 2.170 305 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 305 Q C 2.159 178.196 176.000 0.063 0.000 0.976 305 Q CA 0.772 56.451 55.803 -0.207 0.000 0.858 305 Q CB 0.233 28.792 28.738 -0.299 0.000 0.907 305 Q HN 0.167 nan 8.270 nan 0.000 0.433 306 V N -0.037 119.894 119.914 0.029 0.000 2.788 306 V HA -0.144 3.976 4.120 -0.000 0.000 0.251 306 V C 1.944 178.058 176.094 0.033 0.000 1.068 306 V CA 1.708 64.030 62.300 0.036 0.000 1.090 306 V CB -0.313 31.517 31.823 0.012 0.000 0.710 306 V HN 0.375 nan 8.190 nan 0.000 0.467 307 T N 0.510 115.106 114.554 0.070 0.000 2.809 307 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 307 T C 1.930 176.761 174.700 0.218 0.000 1.039 307 T CA 1.198 63.392 62.100 0.155 0.000 1.141 307 T CB -0.196 68.785 68.868 0.187 0.000 0.869 307 T HN 0.232 nan 8.240 nan 0.000 0.437 308 L N 0.584 121.912 121.223 0.176 0.000 1.971 308 L HA -0.102 4.237 4.340 -0.000 0.000 0.215 308 L C 2.589 179.555 176.870 0.159 0.000 1.072 308 L CA 1.475 56.433 54.840 0.198 0.000 0.758 308 L CB -0.674 41.535 42.059 0.249 0.000 0.889 308 L HN 0.234 nan 8.230 nan 0.000 0.433 309 L N -0.101 121.207 121.223 0.141 0.000 2.131 309 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 309 L C 2.749 179.580 176.870 -0.065 0.000 1.092 309 L CA 1.222 56.086 54.840 0.041 0.000 0.759 309 L CB -0.380 41.713 42.059 0.056 0.000 0.903 309 L HN 0.317 nan 8.230 nan 0.000 0.435 310 K N -0.655 119.684 120.400 -0.102 0.000 2.148 310 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 310 K C 1.825 178.198 176.600 -0.380 0.000 1.050 310 K CA 1.479 57.600 56.287 -0.277 0.000 0.942 310 K CB -0.017 32.262 32.500 -0.368 0.000 0.724 310 K HN 0.218 nan 8.250 nan 0.000 0.446 311 Y N -0.786 119.507 120.300 -0.012 0.000 2.476 311 Y HA 0.213 4.763 4.550 -0.000 0.000 0.283 311 Y C 2.096 177.991 175.900 -0.008 0.000 1.109 311 Y CA 0.838 58.943 58.100 0.008 0.000 1.246 311 Y CB 0.533 39.006 38.460 0.022 0.000 1.068 311 Y HN 0.156 nan 8.280 nan 0.000 0.552 312 G N -1.352 107.499 108.800 0.085 0.000 3.393 312 G HA2 0.117 4.077 3.960 -0.000 0.000 0.255 312 G HA3 0.117 4.077 3.960 -0.000 0.000 0.255 312 G C 1.242 176.092 174.900 -0.083 0.000 1.097 312 G CA 0.187 45.298 45.100 0.019 0.000 0.780 312 G HN 0.211 nan 8.290 nan 0.000 0.540 313 V N -0.063 119.734 119.914 -0.196 0.000 2.453 313 V HA -0.073 4.047 4.120 -0.000 0.000 0.247 313 V C 2.156 178.001 176.094 -0.416 0.000 1.048 313 V CA 1.449 63.557 62.300 -0.319 0.000 1.049 313 V CB -0.374 31.178 31.823 -0.452 0.000 0.672 313 V HN 0.470 nan 8.190 nan 0.000 0.457 314 Y N 0.563 120.736 120.300 -0.212 0.000 2.337 314 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 314 Y C 2.477 178.118 175.900 -0.433 0.000 1.123 314 Y CA 1.035 58.868 58.100 -0.445 0.000 1.201 314 Y CB -0.351 37.924 38.460 -0.308 0.000 1.011 314 Y HN 0.359 nan 8.280 nan 0.000 0.545 315 E N -0.421 119.743 120.200 -0.060 0.000 2.268 315 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 315 E C 2.113 178.652 176.600 -0.102 0.000 0.995 315 E CA 0.736 57.107 56.400 -0.048 0.000 0.836 315 E CB -0.048 29.636 29.700 -0.026 0.000 0.763 315 E HN 0.448 nan 8.360 nan 0.000 0.491 316 A N 0.792 123.535 122.820 -0.129 0.000 1.924 316 A HA 0.018 4.338 4.320 -0.000 0.000 0.211 316 A C 2.060 179.563 177.584 -0.135 0.000 1.198 316 A CA 0.200 52.180 52.037 -0.095 0.000 0.657 316 A CB -0.181 18.792 19.000 -0.046 0.000 0.852 316 A HN 0.076 nan 8.150 nan 0.000 0.454 317 I N -0.989 119.432 120.570 -0.247 0.000 2.226 317 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 317 I C 2.026 177.992 176.117 -0.252 0.000 1.100 317 I CA 1.399 62.517 61.300 -0.302 0.000 1.374 317 I CB -0.322 37.424 38.000 -0.424 0.000 1.057 317 I HN 0.282 nan 8.210 nan 0.000 0.413 318 F N 0.707 120.579 119.950 -0.129 0.000 2.293 318 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 318 F C 2.549 178.253 175.800 -0.159 0.000 1.089 318 F CA 0.668 58.545 58.000 -0.204 0.000 1.377 318 F CB -1.292 37.503 39.000 -0.342 0.000 1.051 318 F HN -0.028 nan 8.300 nan 0.000 0.511 319 A N 0.288 123.129 122.820 0.035 0.000 1.845 319 A HA -0.213 4.106 4.320 -0.000 0.000 0.215 319 A C 2.294 179.975 177.584 0.163 0.000 1.195 319 A CA 1.869 53.946 52.037 0.067 0.000 0.616 319 A CB -0.841 18.282 19.000 0.205 0.000 0.832 319 A HN 0.300 nan 8.150 nan 0.000 0.443 320 M N -1.186 118.477 119.600 0.106 0.000 2.213 320 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 320 M C 2.130 178.468 176.300 0.063 0.000 1.062 320 M CA 1.130 56.473 55.300 0.072 0.000 1.105 320 M CB -0.421 32.108 32.600 -0.120 0.000 1.385 320 M HN 0.447 nan 8.290 nan 0.000 0.417 321 L N 0.192 121.443 121.223 0.046 0.000 2.189 321 L HA -0.170 4.169 4.340 -0.000 0.000 0.214 321 L C 2.264 179.171 176.870 0.061 0.000 1.097 321 L CA 1.613 56.473 54.840 0.033 0.000 0.764 321 L CB -0.426 41.667 42.059 0.057 0.000 0.900 321 L HN 0.150 nan 8.230 nan 0.000 0.436 322 S N -1.144 114.647 115.700 0.152 0.000 2.419 322 S HA -0.144 4.325 4.470 -0.000 0.000 0.233 322 S C 1.940 176.639 174.600 0.165 0.000 1.016 322 S CA 1.254 59.574 58.200 0.200 0.000 0.974 322 S CB -0.310 63.125 63.200 0.392 0.000 0.786 322 S HN 0.609 nan 8.310 nan 0.000 0.492 323 S N 1.303 117.094 115.700 0.152 0.000 2.423 323 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 323 S C 1.712 176.368 174.600 0.093 0.000 1.014 323 S CA 1.090 59.363 58.200 0.122 0.000 0.965 323 S CB -0.261 63.012 63.200 0.122 0.000 0.785 323 S HN 0.606 nan 8.310 nan 0.000 0.495 324 V N -1.375 118.579 119.914 0.066 0.000 3.421 324 V HA 0.439 4.559 4.120 -0.000 0.000 0.316 324 V C 0.009 176.136 176.094 0.055 0.000 1.347 324 V CA -0.156 62.177 62.300 0.056 0.000 1.183 324 V CB -1.003 30.829 31.823 0.015 0.000 1.092 324 V HN 0.274 nan 8.190 nan 0.000 0.433 325 M N 2.719 122.371 119.600 0.087 0.000 2.662 325 M HA 0.631 5.111 4.480 -0.000 0.000 0.310 325 M C -0.720 175.691 176.300 0.184 0.000 1.204 325 M CA -0.464 54.920 55.300 0.141 0.000 0.891 325 M CB 2.397 35.073 32.600 0.126 0.000 1.732 325 M HN 0.493 nan 8.290 nan 0.000 0.467 326 N N 0.359 119.198 118.700 0.231 0.000 2.825 326 N HA 0.246 4.986 4.740 -0.000 0.000 0.253 326 N C -0.306 175.304 175.510 0.168 0.000 1.426 326 N CA -1.002 52.161 53.050 0.188 0.000 0.851 326 N CB 0.841 39.440 38.487 0.188 0.000 1.470 326 N HN 0.677 nan 8.380 nan 0.000 0.517 327 K N -0.424 120.038 120.400 0.104 0.000 2.207 327 K HA -0.233 4.086 4.320 -0.000 0.000 0.208 327 K C -0.359 176.208 176.600 -0.055 0.000 1.046 327 K CA 2.160 58.468 56.287 0.033 0.000 0.929 327 K CB -0.271 32.246 32.500 0.028 0.000 0.720 327 K HN 0.555 nan 8.250 nan 0.000 0.463 328 D N -0.226 120.185 120.400 0.018 0.000 2.367 328 D HA 0.160 4.800 4.640 -0.000 0.000 0.207 328 D C 0.875 177.167 176.300 -0.013 0.000 1.034 328 D CA 0.927 54.933 54.000 0.011 0.000 0.861 328 D CB 1.143 42.018 40.800 0.124 0.000 0.943 328 D HN 0.496 nan 8.370 nan 0.000 0.515 329 G N 0.490 109.259 108.800 -0.052 0.000 2.325 329 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 329 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 329 G C -1.622 173.203 174.900 -0.125 0.000 1.274 329 G CA -0.501 44.455 45.100 -0.240 0.000 0.857 329 G HN 0.060 nan 8.290 nan 0.000 0.499 330 M N -0.675 118.652 119.600 -0.455 0.000 2.520 330 M HA 0.771 5.251 4.480 -0.000 0.000 0.283 330 M C -1.351 174.667 176.300 -0.470 0.000 1.237 330 M CA -0.951 54.183 55.300 -0.276 0.000 0.885 330 M CB 1.974 34.518 32.600 -0.093 0.000 1.727 330 M HN 0.421 nan 8.290 nan 0.000 0.468 331 L N 2.358 123.471 121.223 -0.183 0.000 2.418 331 L HA 0.788 5.128 4.340 -0.000 0.000 0.265 331 L C 0.182 177.024 176.870 -0.047 0.000 1.143 331 L CA -0.816 54.002 54.840 -0.036 0.000 0.809 331 L CB 1.210 43.322 42.059 0.089 0.000 1.124 331 L HN 0.731 nan 8.230 nan 0.000 0.456 332 V N -0.980 118.934 119.914 0.000 0.000 3.119 332 V HA 0.796 4.916 4.120 -0.000 0.000 0.311 332 V C 0.363 176.437 176.094 -0.033 0.000 1.259 332 V CA -0.764 61.515 62.300 -0.035 0.000 1.067 332 V CB 1.265 33.080 31.823 -0.013 0.000 1.123 332 V HN 0.978 nan 8.190 nan 0.000 0.463 333 A N 0.187 122.944 122.820 -0.104 0.000 2.049 333 A HA -0.183 4.137 4.320 -0.000 0.000 0.263 333 A C 0.375 177.964 177.584 0.009 0.000 1.316 333 A CA 1.463 53.432 52.037 -0.113 0.000 0.759 333 A CB -2.529 16.537 19.000 0.110 0.000 1.141 333 A HN 2.210 nan 8.150 nan 0.000 0.325 334 Y N -2.767 117.564 120.300 0.053 0.000 3.689 334 Y HA -0.164 4.386 4.550 -0.000 0.000 0.221 334 Y C 1.864 177.803 175.900 0.065 0.000 1.247 334 Y CA 1.538 59.669 58.100 0.051 0.000 1.671 334 Y CB -1.824 36.662 38.460 0.043 0.000 1.521 334 Y HN 2.379 nan 8.280 nan 0.000 0.632 335 G N -1.216 107.664 108.800 0.134 0.000 2.162 335 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.260 335 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.260 335 G C 0.755 175.754 174.900 0.165 0.000 0.976 335 G CA 0.702 45.890 45.100 0.145 0.000 0.655 335 G HN 0.584 nan 8.290 nan 0.000 0.533 336 N N -0.027 118.780 118.700 0.178 0.000 2.368 336 N HA 0.348 5.088 4.740 -0.000 0.000 0.176 336 N C 1.602 177.237 175.510 0.209 0.000 1.021 336 N CA 0.991 54.150 53.050 0.181 0.000 0.888 336 N CB 0.137 38.736 38.487 0.186 0.000 0.995 336 N HN 0.608 nan 8.380 nan 0.000 0.437 337 G N -0.923 107.999 108.800 0.202 0.000 2.705 337 G HA2 0.576 4.536 3.960 -0.000 0.000 0.299 337 G HA3 0.576 4.536 3.960 -0.000 0.000 0.299 337 G C -1.536 173.527 174.900 0.271 0.000 1.315 337 G CA -0.310 44.922 45.100 0.220 0.000 1.045 337 G HN 0.112 nan 8.290 nan 0.000 0.517 338 F N 0.078 120.035 119.950 0.011 0.000 3.240 338 F HA 0.388 4.915 4.527 -0.000 0.000 0.370 338 F C -0.966 174.837 175.800 0.005 0.000 1.271 338 F CA -0.860 57.153 58.000 0.023 0.000 1.224 338 F CB 0.915 39.931 39.000 0.026 0.000 1.624 338 F HN 0.389 nan 8.300 nan 0.000 0.658 339 I N 5.604 126.148 120.570 -0.043 0.000 2.371 339 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 339 I C 0.247 176.374 176.117 0.017 0.000 1.028 339 I CA -0.135 61.204 61.300 0.064 0.000 1.345 339 I CB 1.152 39.205 38.000 0.088 0.000 1.407 339 I HN 0.708 nan 8.210 nan 0.000 0.501 340 T N 4.065 118.741 114.554 0.203 0.000 2.832 340 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 340 T C 1.231 175.975 174.700 0.073 0.000 0.968 340 T CA -0.463 61.747 62.100 0.182 0.000 1.107 340 T CB 1.196 70.215 68.868 0.251 0.000 0.916 340 T HN 0.808 nan 8.240 nan 0.000 0.517 341 R N 1.518 121.930 120.500 -0.146 0.000 2.119 341 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 341 R C 1.952 178.164 176.300 -0.147 0.000 1.146 341 R CA 1.787 57.648 56.100 -0.398 0.000 0.962 341 R CB -0.180 29.621 30.300 -0.830 0.000 0.863 341 R HN 0.746 nan 8.270 nan 0.000 0.442 342 E N -0.301 119.871 120.200 -0.046 0.000 2.204 342 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 342 E C 1.545 178.213 176.600 0.113 0.000 0.989 342 E CA 0.760 57.172 56.400 0.020 0.000 0.824 342 E CB -0.208 29.510 29.700 0.030 0.000 0.756 342 E HN 0.362 nan 8.360 nan 0.000 0.477 343 F N 0.925 120.882 119.950 0.013 0.000 2.259 343 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 343 F C 1.910 177.729 175.800 0.033 0.000 1.088 343 F CA 0.660 58.681 58.000 0.035 0.000 1.358 343 F CB -0.330 38.702 39.000 0.053 0.000 1.040 343 F HN -0.091 nan 8.300 nan 0.000 0.505 344 L N 1.091 122.203 121.223 -0.185 0.000 2.017 344 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 344 L C 2.602 179.375 176.870 -0.162 0.000 1.073 344 L CA 1.982 56.658 54.840 -0.273 0.000 0.745 344 L CB -0.813 41.224 42.059 -0.037 0.000 0.894 344 L HN 0.147 nan 8.230 nan 0.000 0.432 345 K N -0.205 120.162 120.400 -0.054 0.000 2.504 345 K HA -0.039 4.281 4.320 -0.000 0.000 0.195 345 K C 1.682 178.280 176.600 -0.003 0.000 1.036 345 K CA 1.303 57.585 56.287 -0.009 0.000 0.984 345 K CB -0.283 32.221 32.500 0.006 0.000 0.788 345 K HN 0.299 nan 8.250 nan 0.000 0.488 346 S N 1.061 116.747 115.700 -0.023 0.000 2.522 346 S HA 0.069 4.539 4.470 -0.000 0.000 0.227 346 S C 0.868 175.480 174.600 0.020 0.000 0.986 346 S CA -0.147 58.066 58.200 0.021 0.000 0.929 346 S CB -0.512 62.738 63.200 0.084 0.000 0.769 346 S HN 0.177 nan 8.310 nan 0.000 0.529 347 L N 2.777 123.993 121.223 -0.012 0.000 2.397 347 L HA 0.351 4.691 4.340 -0.000 0.000 0.271 347 L C 1.958 178.937 176.870 0.181 0.000 1.148 347 L CA -0.896 53.984 54.840 0.067 0.000 0.825 347 L CB 0.489 42.539 42.059 -0.015 0.000 1.117 347 L HN 0.162 nan 8.230 nan 0.000 0.456 348 R N 2.049 122.669 120.500 0.200 0.000 2.136 348 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 348 R C -0.321 176.034 176.300 0.092 0.000 1.131 348 R CA 1.129 57.318 56.100 0.147 0.000 0.937 348 R CB -0.155 30.233 30.300 0.148 0.000 0.863 348 R HN 0.608 nan 8.270 nan 0.000 0.435 349 K N -1.689 118.754 120.400 0.070 0.000 4.707 349 K HA 0.003 4.323 4.320 -0.000 0.000 0.607 349 K C -2.633 173.634 176.600 -0.555 0.000 1.184 349 K CA -0.178 55.975 56.287 -0.225 0.000 0.964 349 K CB 0.149 32.588 32.500 -0.102 0.000 1.183 349 K HN 0.119 nan 8.250 nan 0.000 0.495 350 P HA -0.014 nan 4.420 nan 0.000 0.242 350 P C 1.166 178.222 177.300 -0.407 0.000 1.197 350 P CA 0.534 63.341 63.100 -0.488 0.000 0.765 350 P CB -0.087 31.400 31.700 -0.355 0.000 0.936 351 F N 1.756 121.703 119.950 -0.006 0.000 2.054 351 F HA -0.358 4.169 4.527 -0.000 0.000 0.294 351 F C 2.681 178.462 175.800 -0.032 0.000 1.126 351 F CA 1.719 59.707 58.000 -0.019 0.000 1.226 351 F CB -2.554 36.427 39.000 -0.032 0.000 0.947 351 F HN 0.091 nan 8.300 nan 0.000 0.509 352 C N 0.011 119.404 119.300 0.155 0.000 2.403 352 C HA -0.284 4.176 4.460 -0.000 0.000 0.282 352 C C 1.929 176.948 174.990 0.049 0.000 1.200 352 C CA 0.970 60.030 59.018 0.070 0.000 1.846 352 C CB -1.718 26.047 27.740 0.042 0.000 2.115 352 C HN 0.567 nan 8.230 nan 0.000 0.497 353 D N 0.474 120.891 120.400 0.027 0.000 2.346 353 D HA 0.177 4.817 4.640 -0.000 0.000 0.206 353 D C 1.965 178.270 176.300 0.008 0.000 1.001 353 D CA 0.444 54.447 54.000 0.006 0.000 0.871 353 D CB -0.100 40.684 40.800 -0.027 0.000 0.943 353 D HN 0.541 nan 8.370 nan 0.000 0.518 354 I N 0.747 121.336 120.570 0.032 0.000 2.133 354 I HA -0.224 3.946 4.170 -0.000 0.000 0.238 354 I C 2.368 178.490 176.117 0.008 0.000 1.074 354 I CA 0.972 62.295 61.300 0.038 0.000 1.342 354 I CB -0.105 37.950 38.000 0.093 0.000 1.053 354 I HN -0.066 nan 8.210 nan 0.000 0.404 355 M N -0.199 119.415 119.600 0.023 0.000 2.193 355 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 355 M C 2.176 178.511 176.300 0.059 0.000 1.071 355 M CA 1.336 56.630 55.300 -0.009 0.000 1.140 355 M CB -1.159 31.477 32.600 0.060 0.000 1.369 355 M HN 0.063 nan 8.290 nan 0.000 0.423 356 E N 0.574 120.863 120.200 0.149 0.000 2.147 356 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 356 E C -0.871 175.796 176.600 0.112 0.000 1.005 356 E CA 1.802 58.318 56.400 0.193 0.000 0.810 356 E CB -1.421 28.340 29.700 0.103 0.000 0.736 356 E HN 0.244 nan 8.360 nan 0.000 0.460 357 P HA -0.148 nan 4.420 nan 0.000 0.216 357 P C 0.799 178.055 177.300 -0.074 0.000 1.150 357 P CA 1.852 64.926 63.100 -0.043 0.000 0.843 357 P CB 0.084 31.720 31.700 -0.107 0.000 0.787 358 K N -1.742 118.554 120.400 -0.174 0.000 2.076 358 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 358 K C 1.742 178.298 176.600 -0.074 0.000 1.051 358 K CA 1.120 57.270 56.287 -0.230 0.000 0.949 358 K CB -1.120 31.122 32.500 -0.431 0.000 0.726 358 K HN 0.041 nan 8.250 nan 0.000 0.443 359 F N 1.565 121.517 119.950 0.003 0.000 2.161 359 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 359 F C 1.993 177.821 175.800 0.047 0.000 1.089 359 F CA 1.577 59.592 58.000 0.025 0.000 1.282 359 F CB -0.618 38.384 39.000 0.004 0.000 1.010 359 F HN 0.148 nan 8.300 nan 0.000 0.485 360 D N -0.600 119.929 120.400 0.216 0.000 2.097 360 D HA -0.264 4.376 4.640 -0.000 0.000 0.195 360 D C 2.142 178.529 176.300 0.144 0.000 0.989 360 D CA 1.176 55.266 54.000 0.149 0.000 0.827 360 D CB -0.364 40.502 40.800 0.110 0.000 0.966 360 D HN 0.229 nan 8.370 nan 0.000 0.456 361 F N 0.646 120.599 119.950 0.004 0.000 2.146 361 F HA -0.013 4.513 4.527 -0.000 0.000 0.298 361 F C 2.073 177.908 175.800 0.059 0.000 1.096 361 F CA 1.490 59.488 58.000 -0.004 0.000 1.275 361 F CB -0.430 38.516 39.000 -0.090 0.000 1.008 361 F HN 0.027 nan 8.300 nan 0.000 0.480 362 A N 0.635 123.548 122.820 0.155 0.000 1.851 362 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 362 A C 2.088 179.715 177.584 0.071 0.000 1.195 362 A CA 2.297 54.412 52.037 0.130 0.000 0.622 362 A CB -1.000 18.097 19.000 0.162 0.000 0.831 362 A HN 0.424 nan 8.150 nan 0.000 0.444 363 M N -0.104 119.548 119.600 0.086 0.000 2.195 363 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 363 M C 1.845 178.143 176.300 -0.004 0.000 1.066 363 M CA 1.656 56.989 55.300 0.054 0.000 1.089 363 M CB -0.499 32.142 32.600 0.069 0.000 1.377 363 M HN 0.415 nan 8.290 nan 0.000 0.411 364 K N -2.098 118.275 120.400 -0.046 0.000 2.186 364 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 364 K C 1.848 178.379 176.600 -0.116 0.000 1.052 364 K CA 0.708 56.947 56.287 -0.081 0.000 0.965 364 K CB -0.215 32.230 32.500 -0.092 0.000 0.746 364 K HN 0.166 nan 8.250 nan 0.000 0.457 365 F N 2.868 122.581 119.950 -0.395 0.000 2.113 365 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 365 F C 1.384 177.053 175.800 -0.220 0.000 1.103 365 F CA 1.436 59.183 58.000 -0.421 0.000 1.248 365 F CB -0.355 38.286 39.000 -0.598 0.000 0.999 365 F HN 0.016 nan 8.300 nan 0.000 0.475 366 N N -0.135 118.495 118.700 -0.118 0.000 2.381 366 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 366 N C 1.762 177.189 175.510 -0.140 0.000 1.025 366 N CA 0.660 53.630 53.050 -0.134 0.000 0.888 366 N CB -0.239 38.241 38.487 -0.011 0.000 0.965 366 N HN 0.313 nan 8.380 nan 0.000 0.438 367 A N 0.603 123.349 122.820 -0.122 0.000 2.168 367 A HA 0.013 4.332 4.320 -0.000 0.000 0.215 367 A C 1.872 179.382 177.584 -0.123 0.000 1.152 367 A CA 0.639 52.619 52.037 -0.094 0.000 0.716 367 A CB -0.322 18.638 19.000 -0.067 0.000 0.794 367 A HN 0.222 nan 8.150 nan 0.000 0.465 368 L N -0.915 120.180 121.223 -0.214 0.000 2.492 368 L HA 0.006 4.346 4.340 -0.000 0.000 0.223 368 L C 0.054 176.808 176.870 -0.194 0.000 1.132 368 L CA 0.278 54.974 54.840 -0.239 0.000 0.850 368 L CB -0.538 41.279 42.059 -0.404 0.000 0.966 368 L HN 0.461 nan 8.230 nan 0.000 0.454 369 E N 1.091 121.184 120.200 -0.177 0.000 2.230 369 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 369 E C -0.466 176.108 176.600 -0.043 0.000 1.309 369 E CA 0.032 56.378 56.400 -0.090 0.000 0.697 369 E CB -1.741 27.944 29.700 -0.024 0.000 1.146 369 E HN 0.438 nan 8.360 nan 0.000 0.363 370 L N 1.502 122.618 121.223 -0.179 0.000 2.371 370 L HA 0.262 4.601 4.340 -0.000 0.000 0.272 370 L C 1.002 177.845 176.870 -0.045 0.000 1.124 370 L CA -0.532 54.225 54.840 -0.138 0.000 0.816 370 L CB 0.408 42.264 42.059 -0.339 0.000 1.129 370 L HN 0.196 nan 8.230 nan 0.000 0.448 371 D N -0.453 119.956 120.400 0.015 0.000 2.478 371 D HA 0.081 4.720 4.640 -0.000 0.000 0.263 371 D C 0.274 176.537 176.300 -0.062 0.000 1.153 371 D CA -0.664 53.332 54.000 -0.007 0.000 1.038 371 D CB 0.669 41.467 40.800 -0.004 0.000 1.120 371 D HN 0.339 nan 8.370 nan 0.000 0.564 372 D N -1.093 119.274 120.400 -0.055 0.000 2.351 372 D HA -0.123 4.516 4.640 -0.000 0.000 0.216 372 D C 1.441 177.483 176.300 -0.431 0.000 0.968 372 D CA 1.035 54.943 54.000 -0.155 0.000 0.899 372 D CB 0.046 40.908 40.800 0.103 0.000 0.907 372 D HN 0.443 nan 8.370 nan 0.000 0.514 373 S N -0.410 115.002 115.700 -0.481 0.000 2.524 373 S HA -0.023 4.447 4.470 -0.000 0.000 0.216 373 S C 1.251 175.564 174.600 -0.479 0.000 0.987 373 S CA 0.116 57.821 58.200 -0.825 0.000 0.909 373 S CB 0.450 63.073 63.200 -0.962 0.000 0.781 373 S HN -0.010 nan 8.310 nan 0.000 0.521 374 D N 1.982 122.254 120.400 -0.213 0.000 2.201 374 D HA 0.179 4.819 4.640 -0.000 0.000 0.209 374 D C 1.932 178.195 176.300 -0.063 0.000 0.961 374 D CA 0.736 54.678 54.000 -0.097 0.000 0.861 374 D CB -0.241 40.532 40.800 -0.045 0.000 0.997 374 D HN 0.422 nan 8.370 nan 0.000 0.486 375 I N 1.815 122.325 120.570 -0.100 0.000 2.423 375 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 375 I C 2.499 178.637 176.117 0.035 0.000 1.151 375 I CA 1.063 62.383 61.300 0.035 0.000 1.421 375 I CB -0.292 37.718 38.000 0.018 0.000 1.079 375 I HN -0.007 nan 8.210 nan 0.000 0.431 376 S N 1.043 116.592 115.700 -0.251 0.000 2.414 376 S HA 0.004 4.473 4.470 -0.000 0.000 0.227 376 S C 1.872 176.618 174.600 0.243 0.000 1.022 376 S CA 0.480 58.647 58.200 -0.054 0.000 0.958 376 S CB -0.481 62.602 63.200 -0.195 0.000 0.797 376 S HN 0.444 nan 8.310 nan 0.000 0.493 377 L N -0.634 120.663 121.223 0.123 0.000 2.418 377 L HA 0.232 4.572 4.340 -0.000 0.000 0.218 377 L C 2.278 179.297 176.870 0.248 0.000 1.125 377 L CA 0.586 55.519 54.840 0.155 0.000 0.835 377 L CB -0.448 41.631 42.059 0.034 0.000 0.953 377 L HN 0.271 nan 8.230 nan 0.000 0.454 378 F N 0.593 120.616 119.950 0.121 0.000 2.094 378 F HA -0.094 4.433 4.527 -0.000 0.000 0.291 378 F C 2.231 178.141 175.800 0.183 0.000 1.109 378 F CA 1.230 59.325 58.000 0.159 0.000 1.221 378 F CB -0.336 38.771 39.000 0.179 0.000 1.014 378 F HN -0.301 nan 8.300 nan 0.000 0.473 379 V N 0.592 120.637 119.914 0.218 0.000 2.688 379 V HA -0.286 3.834 4.120 -0.000 0.000 0.256 379 V C 2.457 178.668 176.094 0.194 0.000 1.084 379 V CA 1.596 63.987 62.300 0.151 0.000 1.103 379 V CB -1.406 30.595 31.823 0.297 0.000 0.688 379 V HN 0.507 nan 8.190 nan 0.000 0.480 380 A N -0.223 122.738 122.820 0.235 0.000 1.861 380 A HA 0.137 4.456 4.320 -0.000 0.000 0.212 380 A C 2.397 180.000 177.584 0.031 0.000 1.199 380 A CA 1.235 53.335 52.037 0.104 0.000 0.613 380 A CB -0.751 18.320 19.000 0.118 0.000 0.846 380 A HN 0.522 nan 8.150 nan 0.000 0.446 381 A N 0.285 123.134 122.820 0.048 0.000 2.076 381 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 381 A C 1.915 179.483 177.584 -0.028 0.000 1.160 381 A CA 1.701 53.761 52.037 0.038 0.000 0.653 381 A CB -0.775 18.283 19.000 0.097 0.000 0.801 381 A HN 1.126 nan 8.150 nan 0.000 0.455 382 I N -3.962 116.539 120.570 -0.116 0.000 3.603 382 I HA 0.187 4.357 4.170 -0.000 0.000 0.297 382 I C 1.630 177.715 176.117 -0.053 0.000 1.269 382 I CA 0.715 61.931 61.300 -0.140 0.000 1.361 382 I CB -0.018 37.798 38.000 -0.306 0.000 1.063 382 I HN 0.199 nan 8.210 nan 0.000 0.448 383 I N 0.173 120.730 120.570 -0.022 0.000 2.499 383 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 383 I C 1.051 177.207 176.117 0.066 0.000 1.085 383 I CA 0.496 61.803 61.300 0.011 0.000 1.422 383 I CB -0.190 37.786 38.000 -0.040 0.000 1.165 383 I HN 0.182 nan 8.210 nan 0.000 0.440 384 C N 2.289 121.630 119.300 0.067 0.000 3.090 384 C HA 0.047 4.507 4.460 -0.000 0.000 0.493 384 C C 1.096 176.133 174.990 0.077 0.000 1.258 384 C CA -1.111 57.973 59.018 0.109 0.000 1.415 384 C CB -2.361 25.440 27.740 0.103 0.000 1.640 384 C HN 0.505 nan 8.230 nan 0.000 0.619 385 C N 1.540 120.879 119.300 0.064 0.000 2.281 385 C HA 0.571 5.031 4.460 -0.000 0.000 0.336 385 C C 1.557 176.572 174.990 0.041 0.000 1.217 385 C CA -0.254 58.791 59.018 0.044 0.000 1.730 385 C CB -0.929 26.827 27.740 0.027 0.000 2.338 385 C HN 0.808 nan 8.230 nan 0.000 0.521 386 G N 4.270 113.093 108.800 0.037 0.000 3.397 386 G HA2 0.228 4.188 3.960 -0.000 0.000 0.248 386 G HA3 0.228 4.188 3.960 -0.000 0.000 0.248 386 G C 0.285 175.186 174.900 0.002 0.000 1.284 386 G CA 0.441 45.556 45.100 0.025 0.000 1.570 386 G HN 1.028 nan 8.290 nan 0.000 0.587 387 D N -1.858 118.535 120.400 -0.012 0.000 2.822 387 D HA 0.082 4.722 4.640 -0.000 0.000 0.327 387 D C 0.373 176.624 176.300 -0.082 0.000 1.577 387 D CA -0.651 53.327 54.000 -0.037 0.000 0.785 387 D CB 0.414 41.197 40.800 -0.028 0.000 1.199 387 D HN -0.076 nan 8.370 nan 0.000 0.443 388 R N 1.939 122.384 120.500 -0.093 0.000 2.410 388 R HA 0.392 4.732 4.340 -0.000 0.000 0.288 388 R C -2.346 173.805 176.300 -0.248 0.000 1.051 388 R CA -2.017 53.950 56.100 -0.221 0.000 1.021 388 R CB 0.141 30.379 30.300 -0.103 0.000 1.032 388 R HN 0.199 nan 8.270 nan 0.000 0.481 389 P HA -0.023 nan 4.420 nan 0.000 0.260 389 P C 0.351 177.599 177.300 -0.087 0.000 1.185 389 P CA 0.541 63.491 63.100 -0.250 0.000 0.763 389 P CB 0.379 31.894 31.700 -0.309 0.000 0.776 390 G N 2.527 111.309 108.800 -0.030 0.000 2.165 390 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.226 390 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.226 390 G C -0.214 174.701 174.900 0.025 0.000 1.035 390 G CA -0.628 44.484 45.100 0.019 0.000 0.744 390 G HN 0.456 nan 8.290 nan 0.000 0.501 391 L N 0.440 121.666 121.223 0.004 0.000 2.326 391 L HA 0.406 4.745 4.340 -0.000 0.000 0.278 391 L C 1.645 178.514 176.870 -0.003 0.000 1.092 391 L CA -0.413 54.432 54.840 0.008 0.000 0.810 391 L CB 1.386 43.446 42.059 0.001 0.000 1.153 391 L HN 0.196 nan 8.230 nan 0.000 0.439 392 L N 3.450 124.672 121.223 -0.001 0.000 2.189 392 L HA 0.092 4.432 4.340 -0.000 0.000 0.199 392 L C 1.067 177.923 176.870 -0.024 0.000 1.074 392 L CA 0.727 55.562 54.840 -0.009 0.000 0.783 392 L CB 0.210 42.267 42.059 -0.003 0.000 0.955 392 L HN 0.702 nan 8.230 nan 0.000 0.460 393 N N 0.825 119.517 118.700 -0.014 0.000 3.052 393 N HA 0.007 4.747 4.740 -0.000 0.000 0.302 393 N C 0.579 176.053 175.510 -0.059 0.000 1.332 393 N CA -0.013 53.007 53.050 -0.050 0.000 1.129 393 N CB 0.963 39.497 38.487 0.078 0.000 1.436 393 N HN 0.083 nan 8.380 nan 0.000 0.536 394 V N 0.606 120.489 119.914 -0.051 0.000 3.488 394 V HA -0.011 4.109 4.120 -0.000 0.000 0.286 394 V C 1.484 177.546 176.094 -0.053 0.000 1.206 394 V CA 0.966 63.246 62.300 -0.034 0.000 1.238 394 V CB -0.706 31.101 31.823 -0.028 0.000 1.004 394 V HN 0.520 nan 8.190 nan 0.000 0.445 395 G N -2.267 106.466 108.800 -0.111 0.000 2.692 395 G HA2 0.023 3.982 3.960 -0.000 0.000 0.201 395 G HA3 0.023 3.982 3.960 -0.000 0.000 0.201 395 G C 1.142 175.989 174.900 -0.088 0.000 1.063 395 G CA -0.004 45.022 45.100 -0.123 0.000 0.790 395 G HN 0.548 nan 8.290 nan 0.000 0.599 396 H N 1.162 120.227 119.070 -0.007 0.000 2.317 396 H HA 0.118 4.674 4.556 -0.000 0.000 0.304 396 H C 2.706 178.036 175.328 0.004 0.000 1.067 396 H CA 0.965 57.010 56.048 -0.006 0.000 1.352 396 H CB -0.184 29.568 29.762 -0.018 0.000 1.398 396 H HN 0.232 nan 8.280 nan 0.000 0.510 397 I N 1.080 121.753 120.570 0.171 0.000 2.113 397 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 397 I C 2.365 178.527 176.117 0.076 0.000 1.064 397 I CA 1.531 62.892 61.300 0.102 0.000 1.320 397 I CB -0.481 37.564 38.000 0.074 0.000 1.028 397 I HN 0.296 nan 8.210 nan 0.000 0.406 398 E N 1.189 121.420 120.200 0.052 0.000 2.023 398 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 398 E C 2.146 178.778 176.600 0.054 0.000 1.003 398 E CA 1.890 58.316 56.400 0.043 0.000 0.809 398 E CB -0.242 29.471 29.700 0.022 0.000 0.755 398 E HN 0.439 nan 8.360 nan 0.000 0.449 399 K N 0.747 121.179 120.400 0.052 0.000 2.281 399 K HA -0.141 4.178 4.320 -0.000 0.000 0.203 399 K C 1.997 178.636 176.600 0.066 0.000 1.046 399 K CA 1.181 57.500 56.287 0.054 0.000 0.938 399 K CB -0.055 32.477 32.500 0.053 0.000 0.737 399 K HN 0.086 nan 8.250 nan 0.000 0.458 400 M N 0.362 120.010 119.600 0.080 0.000 2.123 400 M HA -0.148 4.331 4.480 -0.000 0.000 0.263 400 M C 2.509 178.857 176.300 0.080 0.000 1.069 400 M CA 1.580 56.926 55.300 0.078 0.000 1.133 400 M CB -0.002 32.650 32.600 0.085 0.000 1.356 400 M HN 0.372 nan 8.290 nan 0.000 0.415 401 Q N 0.456 120.305 119.800 0.082 0.000 2.079 401 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 401 Q C 1.627 177.689 176.000 0.102 0.000 0.974 401 Q CA 2.016 57.872 55.803 0.089 0.000 0.840 401 Q CB -0.132 28.656 28.738 0.082 0.000 0.898 401 Q HN 0.690 nan 8.270 nan 0.000 0.430 402 E N -1.135 119.119 120.200 0.090 0.000 2.331 402 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 402 E C 1.589 178.254 176.600 0.107 0.000 1.008 402 E CA 1.211 57.668 56.400 0.096 0.000 0.843 402 E CB -0.222 29.515 29.700 0.062 0.000 0.761 402 E HN 0.409 nan 8.360 nan 0.000 0.507 403 G N 1.238 110.097 108.800 0.097 0.000 2.408 403 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.213 403 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.213 403 G C 1.580 176.563 174.900 0.138 0.000 1.177 403 G CA 0.533 45.699 45.100 0.110 0.000 0.802 403 G HN 0.226 nan 8.290 nan 0.000 0.533 404 I N 0.376 121.014 120.570 0.114 0.000 2.202 404 I HA -0.106 4.063 4.170 -0.000 0.000 0.242 404 I C 2.705 178.894 176.117 0.120 0.000 1.091 404 I CA 0.434 61.798 61.300 0.106 0.000 1.368 404 I CB -0.249 37.810 38.000 0.097 0.000 1.058 404 I HN -0.002 nan 8.210 nan 0.000 0.410 405 V N 0.656 120.660 119.914 0.151 0.000 2.490 405 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 405 V C 2.518 178.661 176.094 0.081 0.000 1.061 405 V CA 2.234 64.647 62.300 0.188 0.000 1.064 405 V CB -0.740 31.238 31.823 0.260 0.000 0.670 405 V HN 0.506 nan 8.190 nan 0.000 0.461 406 H N -0.606 118.466 119.070 0.003 0.000 2.326 406 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 406 H C 2.038 177.324 175.328 -0.071 0.000 1.081 406 H CA 2.311 58.327 56.048 -0.054 0.000 1.334 406 H CB -0.248 29.507 29.762 -0.012 0.000 1.385 406 H HN 0.192 nan 8.280 nan 0.000 0.504 407 V N 0.586 120.435 119.914 -0.109 0.000 2.809 407 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 407 V C 2.363 178.391 176.094 -0.110 0.000 1.080 407 V CA 1.242 63.456 62.300 -0.143 0.000 1.102 407 V CB -0.493 31.331 31.823 0.002 0.000 0.705 407 V HN 0.427 nan 8.190 nan 0.000 0.475 408 L N 1.049 122.226 121.223 -0.077 0.000 2.072 408 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 408 L C 2.589 179.394 176.870 -0.109 0.000 1.079 408 L CA 2.260 57.089 54.840 -0.019 0.000 0.752 408 L CB -0.870 41.260 42.059 0.119 0.000 0.906 408 L HN 0.385 nan 8.230 nan 0.000 0.436 409 R N -0.137 120.127 120.500 -0.394 0.000 2.070 409 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 409 R C 2.153 178.296 176.300 -0.261 0.000 1.137 409 R CA 2.147 57.916 56.100 -0.552 0.000 0.945 409 R CB -0.915 28.863 30.300 -0.870 0.000 0.845 409 R HN 0.470 nan 8.270 nan 0.000 0.430 410 L N 0.349 121.416 121.223 -0.260 0.000 2.079 410 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 410 L C 2.876 179.703 176.870 -0.071 0.000 1.081 410 L CA 1.605 56.344 54.840 -0.168 0.000 0.752 410 L CB -1.002 40.936 42.059 -0.202 0.000 0.896 410 L HN 0.486 nan 8.230 nan 0.000 0.433 411 H N 0.175 119.172 119.070 -0.122 0.000 2.548 411 H HA 0.031 4.587 4.556 -0.000 0.000 0.268 411 H C 1.945 177.255 175.328 -0.030 0.000 0.975 411 H CA 0.647 56.654 56.048 -0.069 0.000 1.195 411 H CB 0.504 30.226 29.762 -0.066 0.000 1.397 411 H HN 0.335 nan 8.280 nan 0.000 0.572 412 L N -0.094 121.150 121.223 0.034 0.000 2.513 412 L HA 0.042 4.381 4.340 -0.000 0.000 0.222 412 L C 1.709 178.579 176.870 0.000 0.000 1.096 412 L CA 0.324 55.177 54.840 0.021 0.000 0.857 412 L CB 0.172 42.245 42.059 0.025 0.000 1.026 412 L HN 0.216 nan 8.230 nan 0.000 0.469 413 Q N -1.253 118.521 119.800 -0.043 0.000 2.356 413 Q HA 0.007 4.347 4.340 -0.000 0.000 0.205 413 Q C 1.684 177.645 176.000 -0.064 0.000 0.901 413 Q CA 0.789 56.563 55.803 -0.049 0.000 0.938 413 Q CB 0.542 29.241 28.738 -0.065 0.000 1.081 413 Q HN 0.329 nan 8.270 nan 0.000 0.517 414 S N -1.124 114.520 115.700 -0.093 0.000 2.666 414 S HA 0.190 4.660 4.470 -0.000 0.000 0.239 414 S C 0.805 175.313 174.600 -0.154 0.000 1.031 414 S CA -0.429 57.703 58.200 -0.114 0.000 1.015 414 S CB 0.311 63.441 63.200 -0.116 0.000 0.981 414 S HN 0.226 nan 8.310 nan 0.000 0.547 415 N N 0.070 118.679 118.700 -0.152 0.000 2.210 415 N HA 0.144 4.884 4.740 -0.000 0.000 0.203 415 N C -0.887 174.438 175.510 -0.307 0.000 1.175 415 N CA 0.247 53.158 53.050 -0.233 0.000 0.894 415 N CB 0.496 38.785 38.487 -0.329 0.000 1.041 415 N HN 0.417 nan 8.380 nan 0.000 0.506 416 H N -0.162 118.825 119.070 -0.138 0.000 2.514 416 H HA 0.191 4.747 4.556 -0.000 0.000 0.226 416 H C -1.982 173.287 175.328 -0.099 0.000 1.421 416 H CA -1.046 54.938 56.048 -0.106 0.000 1.394 416 H CB 1.174 30.879 29.762 -0.094 0.000 1.701 416 H HN 0.105 nan 8.280 nan 0.000 0.515 417 P HA -0.018 nan 4.420 nan 0.000 0.236 417 P C 0.095 177.359 177.300 -0.060 0.000 1.177 417 P CA 0.641 63.711 63.100 -0.050 0.000 0.773 417 P CB 0.722 32.383 31.700 -0.066 0.000 0.878 418 D N 0.348 120.720 120.400 -0.046 0.000 2.434 418 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 418 D C -0.086 176.189 176.300 -0.041 0.000 1.166 418 D CA 0.632 54.602 54.000 -0.049 0.000 0.830 418 D CB -0.067 40.706 40.800 -0.046 0.000 0.960 418 D HN 0.131 nan 8.370 nan 0.000 0.497 419 D N 1.446 121.820 120.400 -0.044 0.000 2.445 419 D HA -0.017 4.623 4.640 -0.000 0.000 0.236 419 D C 1.118 177.367 176.300 -0.084 0.000 1.315 419 D CA -0.351 53.623 54.000 -0.042 0.000 0.924 419 D CB 0.484 41.284 40.800 0.000 0.000 1.447 419 D HN -0.065 nan 8.370 nan 0.000 0.532 420 I N 0.018 120.462 120.570 -0.211 0.000 2.617 420 I HA 0.142 4.312 4.170 -0.000 0.000 0.256 420 I C 0.138 176.081 176.117 -0.290 0.000 1.167 420 I CA 0.781 61.892 61.300 -0.314 0.000 1.469 420 I CB -0.540 37.161 38.000 -0.498 0.000 1.098 420 I HN 0.079 nan 8.210 nan 0.000 0.436 421 F N 1.272 121.239 119.950 0.028 0.000 2.974 421 F HA 0.178 4.705 4.527 -0.000 0.000 0.292 421 F C 1.534 177.346 175.800 0.021 0.000 1.209 421 F CA -0.595 57.427 58.000 0.036 0.000 1.366 421 F CB 0.243 39.255 39.000 0.020 0.000 1.033 421 F HN 0.091 nan 8.300 nan 0.000 0.516 422 L N 0.133 121.434 121.223 0.130 0.000 2.068 422 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 422 L C 2.175 179.100 176.870 0.092 0.000 1.076 422 L CA 1.724 56.593 54.840 0.050 0.000 0.753 422 L CB -0.842 41.188 42.059 -0.048 0.000 0.910 422 L HN 0.245 nan 8.230 nan 0.000 0.439 423 F N 1.642 121.603 119.950 0.017 0.000 2.091 423 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 423 F C -0.663 175.184 175.800 0.077 0.000 1.103 423 F CA 1.596 59.621 58.000 0.042 0.000 1.228 423 F CB -1.808 37.227 39.000 0.058 0.000 0.984 423 F HN 0.168 nan 8.300 nan 0.000 0.477 424 P HA -0.114 nan 4.420 nan 0.000 0.223 424 P C 1.189 178.422 177.300 -0.111 0.000 1.151 424 P CA 1.696 64.699 63.100 -0.162 0.000 0.787 424 P CB -0.077 31.628 31.700 0.009 0.000 0.788 425 K N -0.864 119.511 120.400 -0.041 0.000 2.167 425 K HA 0.027 4.347 4.320 -0.000 0.000 0.203 425 K C 1.887 178.468 176.600 -0.031 0.000 1.052 425 K CA 0.823 57.095 56.287 -0.025 0.000 0.956 425 K CB -0.414 32.080 32.500 -0.011 0.000 0.735 425 K HN 0.174 nan 8.250 nan 0.000 0.451 426 L N 0.833 122.016 121.223 -0.066 0.000 2.072 426 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 426 L C 2.142 179.070 176.870 0.097 0.000 1.079 426 L CA 0.867 55.702 54.840 -0.007 0.000 0.752 426 L CB -0.290 41.743 42.059 -0.043 0.000 0.906 426 L HN 0.164 nan 8.230 nan 0.000 0.436 427 L N -0.630 120.541 121.223 -0.087 0.000 2.079 427 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 427 L C 2.584 179.474 176.870 0.033 0.000 1.081 427 L CA 1.097 55.902 54.840 -0.058 0.000 0.752 427 L CB -0.602 41.317 42.059 -0.233 0.000 0.896 427 L HN 0.313 nan 8.230 nan 0.000 0.433 428 Q N 0.356 120.164 119.800 0.014 0.000 2.291 428 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 428 Q C 2.018 178.091 176.000 0.122 0.000 0.976 428 Q CA 1.432 57.264 55.803 0.048 0.000 0.875 428 Q CB 0.071 28.824 28.738 0.025 0.000 0.927 428 Q HN 0.256 nan 8.270 nan 0.000 0.450 429 K N -0.647 119.868 120.400 0.190 0.000 2.137 429 K HA 0.040 4.359 4.320 -0.000 0.000 0.202 429 K C 1.977 178.794 176.600 0.361 0.000 1.052 429 K CA 0.943 57.424 56.287 0.323 0.000 0.961 429 K CB -0.229 32.507 32.500 0.394 0.000 0.741 429 K HN 0.320 nan 8.250 nan 0.000 0.452 430 M N 0.748 120.557 119.600 0.348 0.000 2.202 430 M HA -0.168 4.311 4.480 -0.000 0.000 0.262 430 M C 2.174 178.538 176.300 0.107 0.000 1.063 430 M CA 1.720 57.141 55.300 0.202 0.000 1.097 430 M CB -0.284 32.383 32.600 0.112 0.000 1.382 430 M HN 0.163 nan 8.290 nan 0.000 0.413 431 A N 0.000 122.884 122.820 0.106 0.000 1.898 431 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 431 A C 1.751 179.375 177.584 0.066 0.000 1.181 431 A CA 1.807 53.884 52.037 0.067 0.000 0.620 431 A CB -0.618 18.416 19.000 0.056 0.000 0.819 431 A HN 0.409 nan 8.150 nan 0.000 0.442 432 D N 0.018 120.485 120.400 0.111 0.000 2.144 432 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 432 D C 1.979 178.276 176.300 -0.004 0.000 0.978 432 D CA 0.737 54.802 54.000 0.107 0.000 0.833 432 D CB -0.329 40.619 40.800 0.247 0.000 0.961 432 D HN 0.413 nan 8.370 nan 0.000 0.470 433 L N 0.525 121.725 121.223 -0.038 0.000 1.989 433 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 433 L C 2.702 179.516 176.870 -0.093 0.000 1.071 433 L CA 1.146 55.849 54.840 -0.229 0.000 0.749 433 L CB -0.201 41.776 42.059 -0.136 0.000 0.890 433 L HN -0.058 nan 8.230 nan 0.000 0.431 434 R N -0.582 119.907 120.500 -0.017 0.000 2.117 434 R HA -0.281 4.059 4.340 -0.000 0.000 0.243 434 R C 2.306 178.613 176.300 0.013 0.000 1.143 434 R CA 1.927 58.037 56.100 0.016 0.000 0.968 434 R CB -0.092 30.221 30.300 0.022 0.000 0.863 434 R HN 0.281 nan 8.270 nan 0.000 0.444 435 Q N 0.258 120.053 119.800 -0.007 0.000 2.020 435 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 435 Q C 1.852 177.830 176.000 -0.037 0.000 0.974 435 Q CA 1.361 57.159 55.803 -0.010 0.000 0.829 435 Q CB -0.430 28.307 28.738 -0.002 0.000 0.894 435 Q HN 0.303 nan 8.270 nan 0.000 0.433 436 L N -0.300 120.862 121.223 -0.102 0.000 2.081 436 L HA -0.149 4.190 4.340 -0.000 0.000 0.212 436 L C 2.079 178.879 176.870 -0.116 0.000 1.080 436 L CA 1.591 56.319 54.840 -0.188 0.000 0.754 436 L CB -0.636 41.178 42.059 -0.407 0.000 0.893 436 L HN 0.208 nan 8.230 nan 0.000 0.433 437 V N -1.769 118.152 119.914 0.013 0.000 2.453 437 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 437 V C 2.415 178.579 176.094 0.116 0.000 1.048 437 V CA 1.867 64.264 62.300 0.160 0.000 1.049 437 V CB -0.929 31.024 31.823 0.216 0.000 0.672 437 V HN 0.468 nan 8.190 nan 0.000 0.457 438 T N 0.512 115.104 114.554 0.064 0.000 2.622 438 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 438 T C 1.771 176.485 174.700 0.023 0.000 1.047 438 T CA 2.073 64.200 62.100 0.045 0.000 1.159 438 T CB -0.305 68.579 68.868 0.028 0.000 0.863 438 T HN 0.661 nan 8.240 nan 0.000 0.422 439 E N -0.324 119.878 120.200 0.004 0.000 2.265 439 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 439 E C 1.974 178.564 176.600 -0.016 0.000 0.996 439 E CA 0.882 57.272 56.400 -0.016 0.000 0.832 439 E CB -0.164 29.517 29.700 -0.031 0.000 0.756 439 E HN 0.590 nan 8.360 nan 0.000 0.491 440 H N 1.149 120.162 119.070 -0.095 0.000 2.299 440 H HA 0.026 4.582 4.556 -0.000 0.000 0.302 440 H C 2.067 177.352 175.328 -0.073 0.000 1.078 440 H CA 1.904 57.886 56.048 -0.110 0.000 1.323 440 H CB -0.249 29.446 29.762 -0.111 0.000 1.381 440 H HN 0.123 nan 8.280 nan 0.000 0.498 441 A N 0.371 123.122 122.820 -0.115 0.000 1.940 441 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 441 A C 2.351 179.855 177.584 -0.134 0.000 1.176 441 A CA 1.928 53.874 52.037 -0.153 0.000 0.631 441 A CB -0.800 18.179 19.000 -0.034 0.000 0.814 441 A HN 0.673 nan 8.150 nan 0.000 0.446 442 Q N -1.381 118.365 119.800 -0.091 0.000 2.135 442 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 442 Q C 1.965 177.905 176.000 -0.100 0.000 0.981 442 Q CA 1.290 57.049 55.803 -0.073 0.000 0.856 442 Q CB -0.155 28.553 28.738 -0.049 0.000 0.902 442 Q HN 0.544 nan 8.270 nan 0.000 0.425 443 L N -0.224 120.915 121.223 -0.140 0.000 2.156 443 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 443 L C 2.027 178.808 176.870 -0.149 0.000 1.095 443 L CA 1.207 55.961 54.840 -0.143 0.000 0.770 443 L CB -0.666 41.306 42.059 -0.146 0.000 0.914 443 L HN 0.092 nan 8.230 nan 0.000 0.439 444 V N -0.432 119.363 119.914 -0.199 0.000 2.358 444 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 444 V C 1.618 177.672 176.094 -0.066 0.000 1.047 444 V CA 0.892 63.129 62.300 -0.106 0.000 1.035 444 V CB -0.464 31.278 31.823 -0.135 0.000 0.658 444 V HN 0.405 nan 8.190 nan 0.000 0.452 445 Q N -0.301 119.452 119.800 -0.077 0.000 2.417 445 Q HA 0.115 4.455 4.340 -0.000 0.000 0.183 445 Q C 0.412 176.373 176.000 -0.064 0.000 0.908 445 Q CA 0.842 56.609 55.803 -0.060 0.000 0.994 445 Q CB -0.419 28.289 28.738 -0.050 0.000 1.557 445 Q HN 0.697 nan 8.270 nan 0.000 0.382 446 I N -1.341 119.186 120.570 -0.071 0.000 4.604 446 I HA 0.026 4.196 4.170 -0.000 0.000 0.384 446 I C -0.189 175.876 176.117 -0.086 0.000 1.155 446 I CA 0.095 61.345 61.300 -0.083 0.000 1.313 446 I CB 0.738 38.674 38.000 -0.106 0.000 2.167 446 I HN 0.160 nan 8.210 nan 0.000 0.704 447 I N 0.036 120.565 120.570 -0.067 0.000 4.338 447 I HA 0.139 4.309 4.170 -0.000 0.000 0.329 447 I C 1.780 177.822 176.117 -0.126 0.000 1.378 447 I CA 0.446 61.711 61.300 -0.059 0.000 1.170 447 I CB 0.162 38.189 38.000 0.045 0.000 1.206 447 I HN -0.053 nan 8.210 nan 0.000 0.432 448 K N 1.434 121.765 120.400 -0.115 0.000 2.108 448 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 448 K C 1.645 178.195 176.600 -0.083 0.000 1.036 448 K CA 0.954 57.166 56.287 -0.125 0.000 0.965 448 K CB 0.351 32.792 32.500 -0.099 0.000 0.804 448 K HN 0.096 nan 8.250 nan 0.000 0.454 449 K N -0.276 120.087 120.400 -0.061 0.000 2.214 449 K HA 0.077 4.396 4.320 -0.000 0.000 0.201 449 K C 2.130 178.706 176.600 -0.039 0.000 1.049 449 K CA 0.968 57.228 56.287 -0.044 0.000 0.978 449 K CB 0.091 32.569 32.500 -0.036 0.000 0.842 449 K HN 0.070 nan 8.250 nan 0.000 0.474 450 T N 1.788 116.316 114.554 -0.043 0.000 2.622 450 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 450 T C 0.729 175.410 174.700 -0.031 0.000 1.047 450 T CA 1.322 63.400 62.100 -0.038 0.000 1.159 450 T CB -0.049 68.790 68.868 -0.048 0.000 0.863 450 T HN 0.102 nan 8.240 nan 0.000 0.422 451 E N 2.441 122.619 120.200 -0.036 0.000 2.201 451 E HA 0.289 4.639 4.350 -0.000 0.000 0.272 451 E C -0.765 175.809 176.600 -0.044 0.000 1.228 451 E CA -0.077 56.311 56.400 -0.021 0.000 1.305 451 E CB 0.316 30.020 29.700 0.007 0.000 1.381 451 E HN 0.151 nan 8.360 nan 0.000 0.475 452 S N 1.843 117.521 115.700 -0.037 0.000 2.414 452 S HA 0.125 4.595 4.470 -0.000 0.000 0.290 452 S C 0.140 174.719 174.600 -0.035 0.000 1.160 452 S CA -0.082 58.093 58.200 -0.042 0.000 1.069 452 S CB 0.279 63.463 63.200 -0.027 0.000 1.012 452 S HN 0.388 nan 8.310 nan 0.000 0.510 453 D N 2.258 122.624 120.400 -0.056 0.000 2.377 453 D HA 0.298 4.938 4.640 -0.000 0.000 0.098 453 D C -0.175 176.074 176.300 -0.085 0.000 1.462 453 D CA -0.586 53.383 54.000 -0.051 0.000 1.354 453 D CB -0.039 40.737 40.800 -0.039 0.000 2.416 453 D HN 0.551 nan 8.370 nan 0.000 0.206 454 A N -0.127 122.615 122.820 -0.130 0.000 2.312 454 A HA 0.898 5.218 4.320 -0.000 0.000 0.326 454 A C 0.036 177.466 177.584 -0.257 0.000 1.172 454 A CA 0.475 52.404 52.037 -0.180 0.000 0.821 454 A CB 1.110 20.014 19.000 -0.160 0.000 1.166 454 A HN 0.686 nan 8.150 nan 0.000 0.493 455 A N 1.151 123.853 122.820 -0.197 0.000 0.000 455 A HA 0.482 4.801 4.320 -0.000 0.000 0.000 455 A C -1.657 175.885 177.584 -0.070 0.000 0.000 455 A CA 0.017 51.946 52.037 -0.180 0.000 0.000 455 A CB 0.159 19.060 19.000 -0.164 0.000 0.000 455 A HN 1.032 nan 8.150 nan 0.000 0.000 456 L N 2.170 123.373 121.223 -0.033 0.000 2.481 456 L HA 0.465 4.805 4.340 -0.000 0.000 0.255 456 L C -0.293 176.583 176.870 0.011 0.000 1.192 456 L CA 0.017 54.852 54.840 -0.008 0.000 0.924 456 L CB -0.291 41.764 42.059 -0.008 0.000 1.179 456 L HN 0.852 nan 8.230 nan 0.000 0.491 457 H N 3.954 122.968 119.070 -0.094 0.000 2.500 457 H HA 0.538 5.094 4.556 -0.000 0.000 0.351 457 H C -1.855 173.418 175.328 -0.091 0.000 1.281 457 H CA -1.432 54.565 56.048 -0.085 0.000 1.368 457 H CB 1.593 31.305 29.762 -0.083 0.000 1.616 457 H HN 0.144 nan 8.280 nan 0.000 0.591 458 P HA -0.019 nan 4.420 nan 0.000 0.254 458 P C 0.332 177.466 177.300 -0.276 0.000 1.631 458 P CA 0.241 63.061 63.100 -0.466 0.000 0.861 458 P CB -0.035 31.378 31.700 -0.479 0.000 1.663 459 L N -0.492 120.768 121.223 0.061 0.000 2.408 459 L HA 0.134 4.474 4.340 -0.000 0.000 0.215 459 L C 1.191 177.997 176.870 -0.106 0.000 1.081 459 L CA 1.304 56.267 54.840 0.205 0.000 0.840 459 L CB -0.958 41.300 42.059 0.332 0.000 1.002 459 L HN -0.096 nan 8.230 nan 0.000 0.468 460 L N 0.171 121.245 121.223 -0.248 0.000 2.855 460 L HA 0.122 4.462 4.340 -0.000 0.000 0.245 460 L C 1.645 178.082 176.870 -0.720 0.000 1.276 460 L CA 0.363 54.788 54.840 -0.693 0.000 1.118 460 L CB -0.833 40.939 42.059 -0.478 0.000 1.444 460 L HN 0.340 nan 8.230 nan 0.000 0.440 461 Q N 1.221 120.793 119.800 -0.380 0.000 2.558 461 Q HA 0.036 4.376 4.340 -0.000 0.000 0.186 461 Q C 0.858 176.790 176.000 -0.114 0.000 0.894 461 Q CA 0.332 56.008 55.803 -0.212 0.000 0.830 461 Q CB 0.183 28.845 28.738 -0.127 0.000 1.107 461 Q HN 0.645 nan 8.270 nan 0.000 0.620 462 E N 1.064 121.231 120.200 -0.055 0.000 2.902 462 E HA -0.054 4.295 4.350 -0.000 0.000 0.231 462 E C 0.935 177.568 176.600 0.054 0.000 1.422 462 E CA 0.415 56.820 56.400 0.009 0.000 1.418 462 E CB -0.261 29.446 29.700 0.013 0.000 1.323 462 E HN 0.414 nan 8.360 nan 0.000 0.428 463 I N -1.758 118.879 120.570 0.111 0.000 4.305 463 I HA -0.120 4.050 4.170 -0.000 0.000 0.284 463 I C 0.943 177.194 176.117 0.223 0.000 1.098 463 I CA -0.293 61.103 61.300 0.161 0.000 1.351 463 I CB -0.025 38.100 38.000 0.208 0.000 1.881 463 I HN -0.044 nan 8.210 nan 0.000 0.435 464 Y N 3.334 123.628 120.300 -0.011 0.000 2.081 464 Y HA -0.169 4.381 4.550 -0.000 0.000 0.280 464 Y C 1.672 177.566 175.900 -0.011 0.000 1.163 464 Y CA 1.136 59.222 58.100 -0.023 0.000 1.135 464 Y CB -0.855 37.598 38.460 -0.012 0.000 0.970 464 Y HN 0.164 nan 8.280 nan 0.000 0.498 465 R N 2.387 122.998 120.500 0.184 0.000 2.623 465 R HA -0.093 4.247 4.340 -0.000 0.000 0.271 465 R C -0.598 175.750 176.300 0.079 0.000 1.043 465 R CA 0.655 56.818 56.100 0.105 0.000 1.083 465 R CB -0.497 29.846 30.300 0.070 0.000 0.974 465 R HN 0.540 nan 8.270 nan 0.000 0.436 466 D N 1.188 121.629 120.400 0.068 0.000 2.800 466 D HA -0.205 4.435 4.640 -0.000 0.000 0.232 466 D C 0.290 176.623 176.300 0.055 0.000 1.137 466 D CA 1.268 55.303 54.000 0.058 0.000 0.718 466 D CB -0.735 40.093 40.800 0.046 0.000 1.084 466 D HN 0.670 nan 8.370 nan 0.000 0.432 467 M N -1.241 118.391 119.600 0.053 0.000 2.906 467 M HA 0.254 4.734 4.480 -0.000 0.000 0.252 467 M C 0.198 176.542 176.300 0.074 0.000 1.359 467 M CA 1.057 56.361 55.300 0.007 0.000 1.239 467 M CB 0.477 33.021 32.600 -0.093 0.000 1.229 467 M HN 0.227 nan 8.290 nan 0.000 0.547 468 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 468 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 468 Y CA 0.000 58.093 58.100 -0.013 0.000 1.940 468 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758