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 1i7g_1_A DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGXXSNNPP FVIHDMETLC DATA SEQUENCE MAEKTLXXXX XXXXXQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDMY 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.624 176.600 0.040 0.000 1.382 199 E CA 0.000 56.422 56.400 0.036 0.000 0.976 199 E CB 0.000 29.715 29.700 0.025 0.000 0.812 200 T N -0.889 113.683 114.554 0.030 0.000 3.245 200 T HA 0.313 4.664 4.350 0.001 0.000 0.261 200 T C 0.790 175.499 174.700 0.016 0.000 0.842 200 T CA 0.435 62.548 62.100 0.021 0.000 0.858 200 T CB 0.558 69.435 68.868 0.015 0.000 1.262 200 T HN 0.245 nan 8.240 nan 0.000 0.587 201 A N 1.431 124.262 122.820 0.018 0.000 2.095 201 A HA 0.132 4.453 4.320 0.001 0.000 0.212 201 A C 1.695 179.292 177.584 0.022 0.000 1.162 201 A CA 0.829 52.877 52.037 0.017 0.000 0.753 201 A CB -0.189 18.821 19.000 0.016 0.000 0.840 201 A HN 0.319 nan 8.150 nan 0.000 0.468 202 D N 0.383 120.799 120.400 0.026 0.000 2.224 202 D HA -0.056 4.584 4.640 0.001 0.000 0.205 202 D C 1.844 178.164 176.300 0.034 0.000 0.965 202 D CA 0.791 54.810 54.000 0.032 0.000 0.852 202 D CB -0.054 40.768 40.800 0.037 0.000 0.947 202 D HN 0.438 nan 8.370 nan 0.000 0.494 203 L N 0.599 121.839 121.223 0.030 0.000 2.095 203 L HA -0.072 4.268 4.340 0.001 0.000 0.204 203 L C 2.340 179.216 176.870 0.010 0.000 1.080 203 L CA 0.867 55.719 54.840 0.019 0.000 0.759 203 L CB -0.214 41.844 42.059 -0.001 0.000 0.914 203 L HN -0.098 nan 8.230 nan 0.000 0.439 204 K N -0.313 120.094 120.400 0.012 0.000 2.057 204 K HA -0.160 4.160 4.320 0.001 0.000 0.207 204 K C 2.401 179.016 176.600 0.024 0.000 1.049 204 K CA 1.547 57.842 56.287 0.014 0.000 0.931 204 K CB -0.239 32.271 32.500 0.016 0.000 0.714 204 K HN 0.083 nan 8.250 nan 0.000 0.440 205 S N 1.068 116.784 115.700 0.027 0.000 2.356 205 S HA -0.123 4.347 4.470 0.001 0.000 0.223 205 S C 1.918 176.539 174.600 0.036 0.000 1.032 205 S CA 0.958 59.177 58.200 0.031 0.000 1.005 205 S CB -0.199 63.019 63.200 0.029 0.000 0.867 205 S HN 0.249 nan 8.310 nan 0.000 0.449 206 L N 1.905 123.148 121.223 0.034 0.000 1.994 206 L HA 0.119 4.459 4.340 0.001 0.000 0.208 206 L C 2.508 179.400 176.870 0.038 0.000 1.071 206 L CA 2.291 57.153 54.840 0.037 0.000 0.745 206 L CB -1.341 40.742 42.059 0.040 0.000 0.892 206 L HN 0.308 nan 8.230 nan 0.000 0.431 207 A N -0.512 122.321 122.820 0.022 0.000 1.877 207 A HA -0.280 4.040 4.320 0.001 0.000 0.216 207 A C 2.478 180.092 177.584 0.051 0.000 1.186 207 A CA 2.127 54.165 52.037 0.001 0.000 0.620 207 A CB -0.705 18.264 19.000 -0.053 0.000 0.822 207 A HN 0.532 nan 8.150 nan 0.000 0.443 208 K N -0.546 119.893 120.400 0.065 0.000 2.026 208 K HA -0.156 4.164 4.320 0.001 0.000 0.208 208 K C 2.290 178.965 176.600 0.125 0.000 1.048 208 K CA 1.508 57.863 56.287 0.113 0.000 0.929 208 K CB -0.176 32.373 32.500 0.081 0.000 0.713 208 K HN 0.417 nan 8.250 nan 0.000 0.439 209 R N 0.274 120.825 120.500 0.085 0.000 2.096 209 R HA -0.075 4.265 4.340 0.001 0.000 0.235 209 R C 2.311 178.672 176.300 0.101 0.000 1.127 209 R CA 1.575 57.718 56.100 0.072 0.000 0.968 209 R CB -0.245 30.081 30.300 0.043 0.000 0.861 209 R HN 0.280 nan 8.270 nan 0.000 0.440 210 I N -0.849 119.797 120.570 0.128 0.000 2.286 210 I HA -0.266 3.904 4.170 0.001 0.000 0.245 210 I C 2.119 178.463 176.117 0.379 0.000 1.104 210 I CA 0.911 62.333 61.300 0.203 0.000 1.397 210 I CB -0.222 37.879 38.000 0.169 0.000 1.072 210 I HN 0.141 nan 8.210 nan 0.000 0.417 211 Y N 1.982 122.365 120.300 0.139 0.000 2.181 211 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 211 Y C 2.361 178.392 175.900 0.218 0.000 1.146 211 Y CA 1.466 59.650 58.100 0.140 0.000 1.164 211 Y CB -0.344 38.134 38.460 0.030 0.000 0.982 211 Y HN 0.206 nan 8.280 nan 0.000 0.515 212 E N -0.453 119.790 120.200 0.073 0.000 2.106 212 E HA -0.151 4.199 4.350 0.001 0.000 0.192 212 E C 2.343 178.971 176.600 0.045 0.000 0.984 212 E CA 0.834 57.213 56.400 -0.035 0.000 0.806 212 E CB -0.232 29.472 29.700 0.006 0.000 0.750 212 E HN 0.513 nan 8.360 nan 0.000 0.458 213 A N 0.844 123.761 122.820 0.162 0.000 1.902 213 A HA -0.214 4.106 4.320 0.001 0.000 0.217 213 A C 2.008 179.793 177.584 0.336 0.000 1.181 213 A CA 1.264 53.429 52.037 0.214 0.000 0.623 213 A CB -0.732 18.397 19.000 0.214 0.000 0.818 213 A HN 0.389 nan 8.150 nan 0.000 0.443 214 Y N 0.532 121.025 120.300 0.322 0.000 2.145 214 Y HA -0.170 4.380 4.550 0.001 0.000 0.286 214 Y C 1.982 177.950 175.900 0.113 0.000 1.145 214 Y CA 1.970 60.209 58.100 0.231 0.000 1.148 214 Y CB -0.267 38.325 38.460 0.221 0.000 0.981 214 Y HN 0.209 nan 8.280 nan 0.000 0.507 215 L N -0.022 121.255 121.223 0.090 0.000 2.131 215 L HA -0.224 4.116 4.340 0.001 0.000 0.210 215 L C 2.379 179.194 176.870 -0.092 0.000 1.092 215 L CA 1.553 56.352 54.840 -0.068 0.000 0.759 215 L CB -0.483 41.453 42.059 -0.204 0.000 0.903 215 L HN 0.206 nan 8.230 nan 0.000 0.435 216 K N 0.207 120.562 120.400 -0.076 0.000 2.031 216 K HA -0.100 4.220 4.320 0.001 0.000 0.205 216 K C 1.676 178.179 176.600 -0.162 0.000 1.049 216 K CA 1.689 57.919 56.287 -0.093 0.000 0.939 216 K CB -0.117 32.345 32.500 -0.063 0.000 0.717 216 K HN 0.309 nan 8.250 nan 0.000 0.438 217 N N -0.505 118.035 118.700 -0.265 0.000 2.424 217 N HA 0.031 4.771 4.740 0.001 0.000 0.178 217 N C -0.426 174.672 175.510 -0.687 0.000 1.060 217 N CA 0.359 53.123 53.050 -0.477 0.000 0.901 217 N CB 0.287 38.439 38.487 -0.558 0.000 0.979 217 N HN -0.032 nan 8.380 nan 0.000 0.451 218 F N 0.541 120.325 119.950 -0.276 0.000 2.334 218 F HA 0.259 4.786 4.527 0.000 0.000 0.367 218 F C 1.305 176.975 175.800 -0.215 0.000 1.115 218 F CA -1.072 56.743 58.000 -0.309 0.000 1.116 218 F CB 0.974 39.643 39.000 -0.552 0.000 1.230 218 F HN -0.083 nan 8.300 nan 0.000 0.484 219 N N 2.591 121.294 118.700 0.006 0.000 2.137 219 N HA -0.204 4.536 4.740 0.001 0.000 0.190 219 N C 0.383 175.914 175.510 0.035 0.000 1.017 219 N CA 1.368 54.425 53.050 0.012 0.000 0.859 219 N CB 0.081 38.591 38.487 0.039 0.000 1.002 219 N HN 0.507 nan 8.380 nan 0.000 0.428 220 M N 0.381 120.011 119.600 0.050 0.000 2.456 220 M HA 0.352 4.833 4.480 0.001 0.000 0.324 220 M C -1.332 174.963 176.300 -0.009 0.000 1.124 220 M CA -0.772 54.550 55.300 0.037 0.000 0.959 220 M CB 1.591 34.220 32.600 0.049 0.000 1.692 220 M HN 0.377 nan 8.290 nan 0.000 0.444 221 N N 1.931 120.641 118.700 0.016 0.000 2.972 221 N HA 0.377 5.117 4.740 0.001 0.000 0.262 221 N C -0.366 175.206 175.510 0.103 0.000 1.478 221 N CA -0.926 52.146 53.050 0.037 0.000 0.841 221 N CB 1.350 39.878 38.487 0.068 0.000 1.512 221 N HN 0.662 nan 8.380 nan 0.000 0.548 222 K N -0.006 120.490 120.400 0.160 0.000 2.026 222 K HA -0.111 4.209 4.320 0.001 0.000 0.208 222 K C 1.741 178.417 176.600 0.126 0.000 1.048 222 K CA 1.574 57.946 56.287 0.142 0.000 0.929 222 K CB -0.305 32.290 32.500 0.158 0.000 0.713 222 K HN 0.407 nan 8.250 nan 0.000 0.439 223 V N 1.473 121.472 119.914 0.141 0.000 2.343 223 V HA -0.265 3.856 4.120 0.001 0.000 0.247 223 V C 1.843 177.994 176.094 0.095 0.000 1.051 223 V CA 1.891 64.261 62.300 0.116 0.000 1.036 223 V CB -0.245 31.655 31.823 0.128 0.000 0.654 223 V HN 0.360 nan 8.190 nan 0.000 0.451 224 K N -0.049 120.407 120.400 0.094 0.000 2.097 224 K HA -0.054 4.267 4.320 0.001 0.000 0.205 224 K C 2.229 178.877 176.600 0.080 0.000 1.050 224 K CA 1.365 57.699 56.287 0.077 0.000 0.938 224 K CB -0.396 32.145 32.500 0.069 0.000 0.718 224 K HN 0.566 nan 8.250 nan 0.000 0.442 225 A N 1.517 124.390 122.820 0.088 0.000 1.969 225 A HA -0.112 4.208 4.320 0.001 0.000 0.218 225 A C 2.009 179.650 177.584 0.095 0.000 1.169 225 A CA 1.031 53.126 52.037 0.096 0.000 0.635 225 A CB -0.167 18.894 19.000 0.101 0.000 0.810 225 A HN 0.085 nan 8.150 nan 0.000 0.445 226 R N -0.417 120.135 120.500 0.088 0.000 2.066 226 R HA -0.037 4.303 4.340 0.001 0.000 0.232 226 R C 1.995 178.331 176.300 0.059 0.000 1.131 226 R CA 1.323 57.468 56.100 0.076 0.000 0.955 226 R CB -1.374 28.970 30.300 0.074 0.000 0.851 226 R HN 0.384 nan 8.270 nan 0.000 0.432 227 V N 1.428 121.378 119.914 0.059 0.000 2.828 227 V HA -0.183 3.938 4.120 0.001 0.000 0.260 227 V C 2.159 178.278 176.094 0.042 0.000 1.101 227 V CA 1.370 63.698 62.300 0.047 0.000 1.123 227 V CB -0.409 31.444 31.823 0.049 0.000 0.704 227 V HN 0.229 nan 8.190 nan 0.000 0.493 228 I N -1.240 119.361 120.570 0.052 0.000 2.810 228 I HA -0.010 4.161 4.170 0.001 0.000 0.262 228 I C 1.741 177.874 176.117 0.026 0.000 1.131 228 I CA 0.713 62.042 61.300 0.049 0.000 1.453 228 I CB 0.053 38.098 38.000 0.076 0.000 1.161 228 I HN 0.183 nan 8.210 nan 0.000 0.444 229 L N 0.779 122.024 121.223 0.037 0.000 2.700 229 L HA -0.065 4.276 4.340 0.001 0.000 0.240 229 L C 1.724 178.579 176.870 -0.025 0.000 1.162 229 L CA 0.730 55.569 54.840 -0.001 0.000 0.874 229 L CB -0.461 41.632 42.059 0.055 0.000 1.001 229 L HN 0.363 nan 8.230 nan 0.000 0.447 230 S N -2.783 112.912 115.700 -0.008 0.000 2.648 230 S HA 0.333 4.804 4.470 0.001 0.000 0.270 230 S C 0.919 175.514 174.600 -0.009 0.000 1.082 230 S CA 0.237 58.431 58.200 -0.010 0.000 1.116 230 S CB 0.701 63.905 63.200 0.006 0.000 1.040 230 S HN 0.396 nan 8.310 nan 0.000 0.572 235 N N 2.299 121.009 118.700 0.018 0.000 3.210 235 N HA 0.266 5.006 4.740 0.001 0.000 0.314 235 N C -0.255 175.273 175.510 0.030 0.000 1.291 235 N CA 0.329 53.393 53.050 0.023 0.000 1.202 235 N CB -0.840 37.663 38.487 0.026 0.000 1.475 235 N HN 0.745 nan 8.380 nan 0.000 0.554 236 N N 0.039 118.756 118.700 0.029 0.000 2.422 236 N HA -0.128 4.612 4.740 0.001 0.000 0.289 236 N C -2.432 173.107 175.510 0.047 0.000 1.385 236 N CA -0.658 52.416 53.050 0.039 0.000 0.639 236 N CB 0.208 38.721 38.487 0.043 0.000 0.914 236 N HN 0.163 nan 8.380 nan 0.000 0.516 237 P HA 0.096 nan 4.420 nan 0.000 0.270 237 P C -2.478 174.866 177.300 0.073 0.000 1.221 237 P CA -0.529 62.592 63.100 0.035 0.000 0.788 237 P CB 0.183 31.890 31.700 0.012 0.000 0.904 238 P HA 0.178 nan 4.420 nan 0.000 0.292 238 P C -0.770 176.632 177.300 0.169 0.000 1.287 238 P CA -0.387 62.799 63.100 0.143 0.000 0.800 238 P CB 0.431 32.221 31.700 0.151 0.000 0.945 239 F N 4.592 124.596 119.950 0.091 0.000 2.572 239 F HA 0.090 4.617 4.527 0.001 0.000 0.370 239 F C -0.312 175.570 175.800 0.137 0.000 1.103 239 F CA 0.295 58.349 58.000 0.089 0.000 1.286 239 F CB 0.526 39.572 39.000 0.077 0.000 1.105 239 F HN 0.080 nan 8.300 nan 0.000 0.583 240 V N 7.912 127.430 119.914 -0.659 0.000 2.427 240 V HA 0.311 4.431 4.120 0.001 0.000 0.286 240 V C 0.172 176.044 176.094 -0.369 0.000 1.034 240 V CA -0.735 61.385 62.300 -0.300 0.000 0.893 240 V CB 1.411 33.136 31.823 -0.163 0.000 0.982 240 V HN 0.552 nan 8.190 nan 0.000 0.452 241 I N 5.945 126.494 120.570 -0.035 0.000 2.359 241 I HA 0.402 4.572 4.170 0.001 0.000 0.284 241 I C 0.569 176.590 176.117 -0.160 0.000 1.018 241 I CA -0.300 60.943 61.300 -0.094 0.000 1.173 241 I CB 0.772 38.775 38.000 0.005 0.000 1.326 241 I HN 0.858 nan 8.210 nan 0.000 0.462 242 H N 3.475 122.298 119.070 -0.411 0.000 3.398 242 H HA 0.333 4.889 4.556 0.001 0.000 0.260 242 H C -0.804 174.204 175.328 -0.533 0.000 1.189 242 H CA -0.382 55.464 56.048 -0.337 0.000 1.145 242 H CB 0.596 30.282 29.762 -0.126 0.000 1.599 242 H HN 0.594 nan 8.280 nan 0.000 0.615 243 D N -0.181 119.432 120.400 -1.311 0.000 2.671 243 D HA 0.045 4.685 4.640 0.001 0.000 0.273 243 D C 0.904 176.778 176.300 -0.711 0.000 1.264 243 D CA -0.696 52.779 54.000 -0.874 0.000 0.788 243 D CB 0.803 41.260 40.800 -0.572 0.000 1.324 243 D HN -0.219 nan 8.370 nan 0.000 0.424 244 M N 0.581 120.084 119.600 -0.163 0.000 2.108 244 M HA -0.108 4.372 4.480 0.001 0.000 0.261 244 M C 1.645 177.898 176.300 -0.079 0.000 1.066 244 M CA 1.757 57.056 55.300 -0.002 0.000 1.107 244 M CB -1.169 31.479 32.600 0.080 0.000 1.356 244 M HN 0.587 nan 8.290 nan 0.000 0.406 245 E N 0.001 120.135 120.200 -0.110 0.000 2.065 245 E HA -0.219 4.131 4.350 0.001 0.000 0.201 245 E C 1.899 178.469 176.600 -0.050 0.000 1.016 245 E CA 2.295 58.654 56.400 -0.069 0.000 0.818 245 E CB -0.363 29.295 29.700 -0.070 0.000 0.749 245 E HN 0.659 nan 8.360 nan 0.000 0.453 246 T N 0.097 114.568 114.554 -0.138 0.000 2.915 246 T HA -0.114 4.237 4.350 0.001 0.000 0.269 246 T C 1.938 176.698 174.700 0.099 0.000 1.071 246 T CA 0.743 62.860 62.100 0.028 0.000 1.132 246 T CB -0.215 68.569 68.868 -0.140 0.000 0.878 246 T HN 0.015 nan 8.240 nan 0.000 0.479 247 L N 1.358 122.540 121.223 -0.070 0.000 1.976 247 L HA 0.030 4.370 4.340 0.001 0.000 0.209 247 L C 2.623 179.533 176.870 0.066 0.000 1.071 247 L CA 1.391 56.245 54.840 0.023 0.000 0.746 247 L CB -1.196 40.899 42.059 0.060 0.000 0.890 247 L HN 0.396 nan 8.230 nan 0.000 0.432 248 C N -0.770 118.555 119.300 0.042 0.000 2.413 248 C HA -0.178 4.283 4.460 0.001 0.000 0.276 248 C C 2.710 177.711 174.990 0.018 0.000 1.248 248 C CA 1.116 60.154 59.018 0.034 0.000 1.742 248 C CB -0.870 26.885 27.740 0.024 0.000 2.017 248 C HN 0.717 nan 8.230 nan 0.000 0.481 249 M N 1.858 121.476 119.600 0.029 0.000 2.082 249 M HA -0.122 4.359 4.480 0.001 0.000 0.258 249 M C 2.242 178.470 176.300 -0.120 0.000 1.069 249 M CA 2.282 57.580 55.300 -0.003 0.000 1.102 249 M CB -0.661 32.003 32.600 0.107 0.000 1.336 249 M HN 0.323 nan 8.290 nan 0.000 0.404 250 A N -0.888 121.885 122.820 -0.078 0.000 1.969 250 A HA -0.162 4.158 4.320 0.001 0.000 0.218 250 A C 1.978 179.514 177.584 -0.079 0.000 1.169 250 A CA 1.843 53.770 52.037 -0.183 0.000 0.635 250 A CB -0.804 18.271 19.000 0.125 0.000 0.810 250 A HN 0.684 nan 8.150 nan 0.000 0.445 251 E N -0.141 120.053 120.200 -0.009 0.000 2.107 251 E HA -0.099 4.251 4.350 0.001 0.000 0.191 251 E C 1.604 178.199 176.600 -0.007 0.000 0.982 251 E CA 0.860 57.268 56.400 0.014 0.000 0.809 251 E CB -0.112 29.613 29.700 0.042 0.000 0.756 251 E HN 0.520 nan 8.360 nan 0.000 0.459 252 K N 0.252 120.635 120.400 -0.028 0.000 2.574 252 K HA -0.059 4.262 4.320 0.001 0.000 0.193 252 K C 1.247 177.819 176.600 -0.047 0.000 1.035 252 K CA 1.414 57.683 56.287 -0.030 0.000 0.982 252 K CB 0.168 32.649 32.500 -0.032 0.000 0.795 252 K HN 0.208 nan 8.250 nan 0.000 0.491 253 T N -3.694 110.816 114.554 -0.073 0.000 3.252 253 T HA 0.337 4.688 4.350 0.001 0.000 0.295 253 T C 0.205 174.872 174.700 -0.054 0.000 0.897 253 T CA -0.519 61.534 62.100 -0.078 0.000 0.905 253 T CB 0.244 69.029 68.868 -0.138 0.000 1.202 253 T HN -0.053 nan 8.240 nan 0.000 0.592 265 N N -1.095 117.601 118.700 -0.007 0.000 2.286 265 N HA 0.296 5.037 4.740 0.001 0.000 0.245 265 N C -1.213 174.291 175.510 -0.009 0.000 1.363 265 N CA -0.503 52.545 53.050 -0.004 0.000 0.822 265 N CB 0.897 39.381 38.487 -0.005 0.000 1.345 265 N HN 0.323 nan 8.380 nan 0.000 0.494 266 K N 0.499 120.892 120.400 -0.012 0.000 2.155 266 K HA 0.166 4.487 4.320 0.001 0.000 0.237 266 K C 0.012 176.594 176.600 -0.029 0.000 1.040 266 K CA -0.670 55.606 56.287 -0.018 0.000 0.912 266 K CB 0.897 33.389 32.500 -0.013 0.000 1.137 266 K HN 0.211 nan 8.250 nan 0.000 0.498 267 E N 0.113 120.280 120.200 -0.055 0.000 2.436 267 E HA -0.092 4.259 4.350 0.001 0.000 0.262 267 E C 0.715 177.252 176.600 -0.105 0.000 1.063 267 E CA 0.142 56.487 56.400 -0.091 0.000 0.944 267 E CB 0.887 30.501 29.700 -0.143 0.000 0.950 267 E HN 0.628 nan 8.360 nan 0.000 0.444 268 A N 4.176 126.940 122.820 -0.092 0.000 1.873 268 A HA -0.285 4.035 4.320 0.001 0.000 0.218 268 A C 1.840 179.344 177.584 -0.134 0.000 1.193 268 A CA 2.162 54.163 52.037 -0.059 0.000 0.629 268 A CB -0.690 18.303 19.000 -0.012 0.000 0.826 268 A HN 0.819 nan 8.150 nan 0.000 0.447 269 E N -0.501 119.503 120.200 -0.327 0.000 2.097 269 E HA -0.148 4.202 4.350 0.001 0.000 0.196 269 E C 1.921 178.194 176.600 -0.545 0.000 1.000 269 E CA 1.469 57.498 56.400 -0.618 0.000 0.804 269 E CB -0.407 28.491 29.700 -1.338 0.000 0.740 269 E HN 0.396 nan 8.360 nan 0.000 0.454 270 V N 0.491 120.152 119.914 -0.421 0.000 2.548 270 V HA -0.167 3.954 4.120 0.001 0.000 0.249 270 V C 2.092 178.289 176.094 0.171 0.000 1.055 270 V CA 1.494 63.772 62.300 -0.037 0.000 1.065 270 V CB -0.384 31.424 31.823 -0.025 0.000 0.681 270 V HN 0.193 nan 8.190 nan 0.000 0.462 271 R N -0.082 120.471 120.500 0.088 0.000 2.081 271 R HA -0.056 4.284 4.340 0.001 0.000 0.235 271 R C 2.270 178.699 176.300 0.215 0.000 1.131 271 R CA 1.566 57.758 56.100 0.154 0.000 0.960 271 R CB -0.395 29.963 30.300 0.097 0.000 0.856 271 R HN 0.431 nan 8.270 nan 0.000 0.436 272 I N 0.043 120.716 120.570 0.173 0.000 2.202 272 I HA -0.279 3.891 4.170 0.001 0.000 0.242 272 I C 2.241 178.510 176.117 0.254 0.000 1.091 272 I CA 1.063 62.473 61.300 0.184 0.000 1.368 272 I CB -0.308 37.782 38.000 0.151 0.000 1.058 272 I HN 0.043 nan 8.210 nan 0.000 0.410 273 F N 1.569 121.635 119.950 0.192 0.000 2.087 273 F HA -0.353 4.174 4.527 0.001 0.000 0.299 273 F C 2.666 178.595 175.800 0.215 0.000 1.100 273 F CA 2.457 60.609 58.000 0.254 0.000 1.226 273 F CB -0.623 38.603 39.000 0.376 0.000 0.983 273 F HN 0.148 nan 8.300 nan 0.000 0.479 274 H N -0.806 118.388 119.070 0.208 0.000 2.353 274 H HA -0.149 4.407 4.556 0.001 0.000 0.300 274 H C 2.295 177.639 175.328 0.028 0.000 1.090 274 H CA 2.339 58.440 56.048 0.089 0.000 1.327 274 H CB -0.831 29.016 29.762 0.143 0.000 1.383 274 H HN 0.356 nan 8.280 nan 0.000 0.508 275 C N -0.461 118.792 119.300 -0.078 0.000 2.425 275 C HA -0.132 4.328 4.460 0.001 0.000 0.277 275 C C 3.150 178.043 174.990 -0.162 0.000 1.280 275 C CA 0.828 59.753 59.018 -0.155 0.000 1.744 275 C CB -1.187 26.548 27.740 -0.009 0.000 1.989 275 C HN 0.771 nan 8.230 nan 0.000 0.491 276 C N 0.174 119.416 119.300 -0.097 0.000 2.413 276 C HA -0.170 4.290 4.460 0.001 0.000 0.277 276 C C 2.752 177.653 174.990 -0.147 0.000 1.265 276 C CA 1.048 60.011 59.018 -0.091 0.000 1.752 276 C CB -1.519 26.206 27.740 -0.024 0.000 1.998 276 C HN 0.645 nan 8.230 nan 0.000 0.489 277 Q N -0.883 118.790 119.800 -0.211 0.000 2.119 277 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 277 Q C 2.341 178.199 176.000 -0.237 0.000 0.972 277 Q CA 1.661 57.344 55.803 -0.200 0.000 0.847 277 Q CB -0.281 28.347 28.738 -0.184 0.000 0.903 277 Q HN 0.729 nan 8.270 nan 0.000 0.433 278 C N 0.017 119.144 119.300 -0.289 0.000 2.425 278 C HA -0.108 4.353 4.460 0.001 0.000 0.277 278 C C 2.748 177.623 174.990 -0.192 0.000 1.280 278 C CA 1.095 59.967 59.018 -0.243 0.000 1.744 278 C CB -0.939 26.657 27.740 -0.241 0.000 1.989 278 C HN 0.564 nan 8.230 nan 0.000 0.491 279 T N 0.700 115.140 114.554 -0.190 0.000 2.777 279 T HA -0.129 4.221 4.350 0.001 0.000 0.266 279 T C 2.037 176.629 174.700 -0.181 0.000 1.040 279 T CA 1.892 63.886 62.100 -0.177 0.000 1.141 279 T CB -0.281 68.484 68.868 -0.172 0.000 0.868 279 T HN 0.556 nan 8.240 nan 0.000 0.444 280 S N 1.056 116.637 115.700 -0.199 0.000 2.359 280 S HA -0.107 4.363 4.470 0.001 0.000 0.224 280 S C 2.343 176.781 174.600 -0.271 0.000 1.035 280 S CA 1.018 59.069 58.200 -0.248 0.000 1.018 280 S CB -0.617 62.464 63.200 -0.199 0.000 0.876 280 S HN 0.281 nan 8.310 nan 0.000 0.448 281 V N 1.982 121.729 119.914 -0.279 0.000 2.332 281 V HA -0.220 3.900 4.120 0.001 0.000 0.248 281 V C 2.336 178.313 176.094 -0.195 0.000 1.055 281 V CA 1.799 63.918 62.300 -0.302 0.000 1.038 281 V CB -0.751 30.808 31.823 -0.441 0.000 0.651 281 V HN 0.504 nan 8.190 nan 0.000 0.450 282 E N -0.047 120.066 120.200 -0.145 0.000 2.072 282 E HA -0.174 4.177 4.350 0.001 0.000 0.191 282 E C 2.293 178.847 176.600 -0.077 0.000 0.985 282 E CA 1.782 58.136 56.400 -0.077 0.000 0.801 282 E CB -0.328 29.360 29.700 -0.018 0.000 0.750 282 E HN 0.606 nan 8.360 nan 0.000 0.452 283 T N 0.889 115.382 114.554 -0.102 0.000 2.788 283 T HA -0.118 4.232 4.350 0.001 0.000 0.268 283 T C 2.111 176.759 174.700 -0.086 0.000 1.044 283 T CA 0.883 62.939 62.100 -0.072 0.000 1.139 283 T CB -0.193 68.588 68.868 -0.145 0.000 0.867 283 T HN -0.029 nan 8.240 nan 0.000 0.454 284 V N 1.810 121.622 119.914 -0.171 0.000 2.343 284 V HA -0.200 3.920 4.120 0.001 0.000 0.247 284 V C 2.792 178.822 176.094 -0.106 0.000 1.051 284 V CA 2.050 64.245 62.300 -0.176 0.000 1.036 284 V CB -1.186 30.495 31.823 -0.237 0.000 0.654 284 V HN 0.545 nan 8.190 nan 0.000 0.451 285 T N -0.348 114.147 114.554 -0.099 0.000 2.708 285 T HA -0.225 4.125 4.350 0.001 0.000 0.266 285 T C 1.798 176.441 174.700 -0.094 0.000 1.037 285 T CA 1.799 63.850 62.100 -0.081 0.000 1.146 285 T CB -0.273 68.552 68.868 -0.073 0.000 0.865 285 T HN 0.594 nan 8.240 nan 0.000 0.435 286 E N 0.710 120.845 120.200 -0.108 0.000 2.077 286 E HA -0.043 4.307 4.350 0.001 0.000 0.193 286 E C 2.237 178.692 176.600 -0.242 0.000 0.989 286 E CA 0.771 57.031 56.400 -0.234 0.000 0.800 286 E CB -0.304 29.249 29.700 -0.246 0.000 0.746 286 E HN 0.396 nan 8.360 nan 0.000 0.452 287 L N 0.631 121.858 121.223 0.006 0.000 2.131 287 L HA -0.164 4.176 4.340 0.001 0.000 0.210 287 L C 2.495 179.395 176.870 0.050 0.000 1.092 287 L CA 1.054 55.996 54.840 0.169 0.000 0.759 287 L CB -0.327 41.813 42.059 0.135 0.000 0.903 287 L HN 0.159 nan 8.230 nan 0.000 0.435 288 T N -1.144 113.388 114.554 -0.037 0.000 2.777 288 T HA -0.130 4.221 4.350 0.001 0.000 0.266 288 T C 1.767 176.414 174.700 -0.089 0.000 1.040 288 T CA 1.036 63.101 62.100 -0.059 0.000 1.141 288 T CB -0.054 68.794 68.868 -0.034 0.000 0.868 288 T HN 0.264 nan 8.240 nan 0.000 0.444 289 E N 0.816 120.960 120.200 -0.094 0.000 2.106 289 E HA -0.035 4.315 4.350 0.001 0.000 0.192 289 E C 1.876 178.406 176.600 -0.116 0.000 0.984 289 E CA 0.644 56.981 56.400 -0.104 0.000 0.806 289 E CB -0.517 29.108 29.700 -0.126 0.000 0.750 289 E HN 0.527 nan 8.360 nan 0.000 0.458 290 F N 1.913 121.691 119.950 -0.287 0.000 2.102 290 F HA -0.156 4.371 4.527 0.001 0.000 0.298 290 F C 2.206 177.883 175.800 -0.205 0.000 1.105 290 F CA 1.562 59.417 58.000 -0.243 0.000 1.239 290 F CB -0.502 38.364 39.000 -0.223 0.000 0.991 290 F HN -0.023 nan 8.300 nan 0.000 0.474 291 A N 0.470 122.958 122.820 -0.554 0.000 1.902 291 A HA -0.204 4.116 4.320 0.001 0.000 0.217 291 A C 2.224 179.303 177.584 -0.841 0.000 1.181 291 A CA 1.786 53.211 52.037 -1.021 0.000 0.623 291 A CB -0.770 17.484 19.000 -1.244 0.000 0.818 291 A HN 0.489 nan 8.150 nan 0.000 0.443 292 K N -0.387 119.806 120.400 -0.344 0.000 2.360 292 K HA -0.026 4.295 4.320 0.001 0.000 0.201 292 K C 1.702 178.279 176.600 -0.038 0.000 1.046 292 K CA 0.920 57.212 56.287 0.008 0.000 0.940 292 K CB -0.197 32.320 32.500 0.029 0.000 0.748 292 K HN 0.471 nan 8.250 nan 0.000 0.465 293 A N 0.709 123.422 122.820 -0.179 0.000 2.267 293 A HA 0.165 4.485 4.320 0.001 0.000 0.213 293 A C 0.719 178.205 177.584 -0.165 0.000 1.192 293 A CA -0.269 51.688 52.037 -0.132 0.000 0.851 293 A CB 0.079 19.011 19.000 -0.112 0.000 0.881 293 A HN 0.084 nan 8.150 nan 0.000 0.494 294 I N 1.912 122.306 120.570 -0.293 0.000 2.517 294 I HA 0.100 4.271 4.170 0.001 0.000 0.285 294 I C -2.267 173.830 176.117 -0.033 0.000 1.106 294 I CA -1.762 59.397 61.300 -0.234 0.000 1.402 294 I CB 0.728 38.513 38.000 -0.358 0.000 1.399 294 I HN 0.021 nan 8.210 nan 0.000 0.535 295 P HA -0.109 nan 4.420 nan 0.000 0.255 295 P C 0.869 178.219 177.300 0.083 0.000 1.151 295 P CA 1.124 64.250 63.100 0.043 0.000 0.767 295 P CB 0.295 32.019 31.700 0.040 0.000 0.736 296 G N 2.766 111.633 108.800 0.111 0.000 2.241 296 G HA2 -0.382 3.579 3.960 0.001 0.000 0.244 296 G HA3 -0.382 3.579 3.960 0.001 0.000 0.244 296 G C 0.841 175.831 174.900 0.150 0.000 0.998 296 G CA 0.191 45.393 45.100 0.170 0.000 0.621 296 G HN 0.496 nan 8.290 nan 0.000 0.519 297 F N 2.143 122.077 119.950 -0.026 0.000 2.146 297 F HA 0.269 4.796 4.527 0.000 0.000 0.298 297 F C 2.730 178.519 175.800 -0.019 0.000 1.096 297 F CA 2.498 60.466 58.000 -0.053 0.000 1.275 297 F CB -0.348 38.593 39.000 -0.097 0.000 1.008 297 F HN 0.322 nan 8.300 nan 0.000 0.480 298 A N 0.143 123.047 122.820 0.141 0.000 2.019 298 A HA -0.192 4.128 4.320 0.001 0.000 0.219 298 A C 1.884 179.455 177.584 -0.022 0.000 1.164 298 A CA 1.749 53.818 52.037 0.055 0.000 0.644 298 A CB -0.800 18.247 19.000 0.079 0.000 0.805 298 A HN 0.505 nan 8.150 nan 0.000 0.449 299 N N -0.128 118.576 118.700 0.007 0.000 2.457 299 N HA 0.056 4.796 4.740 0.001 0.000 0.180 299 N C 0.487 175.989 175.510 -0.013 0.000 1.050 299 N CA 0.250 53.304 53.050 0.008 0.000 0.906 299 N CB -0.273 38.239 38.487 0.043 0.000 0.968 299 N HN 0.459 nan 8.380 nan 0.000 0.445 300 L N 1.063 122.237 121.223 -0.081 0.000 2.473 300 L HA 0.019 4.360 4.340 0.001 0.000 0.268 300 L C 0.714 177.499 176.870 -0.142 0.000 1.215 300 L CA -0.450 54.316 54.840 -0.125 0.000 0.823 300 L CB 0.261 42.110 42.059 -0.350 0.000 1.099 300 L HN 0.023 nan 8.230 nan 0.000 0.483 301 D N 0.668 121.006 120.400 -0.103 0.000 2.443 301 D HA -0.005 4.636 4.640 0.001 0.000 0.239 301 D C 1.108 177.341 176.300 -0.111 0.000 1.136 301 D CA -0.299 53.651 54.000 -0.082 0.000 0.879 301 D CB 0.882 41.650 40.800 -0.055 0.000 1.195 301 D HN 0.242 nan 8.370 nan 0.000 0.443 302 L N 3.414 124.590 121.223 -0.078 0.000 2.081 302 L HA -0.189 4.151 4.340 0.001 0.000 0.212 302 L C 1.790 178.628 176.870 -0.054 0.000 1.080 302 L CA 1.470 56.270 54.840 -0.066 0.000 0.754 302 L CB -1.197 40.843 42.059 -0.032 0.000 0.893 302 L HN 0.617 nan 8.230 nan 0.000 0.433 303 N N -0.050 118.625 118.700 -0.041 0.000 2.166 303 N HA -0.172 4.568 4.740 0.001 0.000 0.186 303 N C 1.382 176.875 175.510 -0.029 0.000 1.019 303 N CA 1.227 54.264 53.050 -0.021 0.000 0.856 303 N CB -0.082 38.397 38.487 -0.013 0.000 0.993 303 N HN 0.354 nan 8.380 nan 0.000 0.426 304 D N 1.102 121.461 120.400 -0.068 0.000 2.224 304 D HA -0.053 4.587 4.640 0.001 0.000 0.205 304 D C 1.922 178.143 176.300 -0.131 0.000 0.965 304 D CA 0.637 54.584 54.000 -0.089 0.000 0.852 304 D CB 0.048 40.778 40.800 -0.117 0.000 0.947 304 D HN 0.392 nan 8.370 nan 0.000 0.494 305 Q N 0.073 119.753 119.800 -0.200 0.000 2.083 305 Q HA -0.079 4.261 4.340 0.001 0.000 0.198 305 Q C 2.431 178.480 176.000 0.082 0.000 0.969 305 Q CA 1.243 56.905 55.803 -0.234 0.000 0.838 305 Q CB 0.065 28.631 28.738 -0.286 0.000 0.900 305 Q HN 0.317 nan 8.270 nan 0.000 0.436 306 V N -2.203 117.740 119.914 0.047 0.000 2.548 306 V HA -0.119 4.001 4.120 0.001 0.000 0.249 306 V C 1.956 178.106 176.094 0.095 0.000 1.055 306 V CA 1.801 64.145 62.300 0.073 0.000 1.065 306 V CB -0.927 30.920 31.823 0.041 0.000 0.681 306 V HN 0.165 nan 8.190 nan 0.000 0.462 307 T N 1.395 116.008 114.554 0.097 0.000 2.746 307 T HA -0.010 4.340 4.350 0.001 0.000 0.267 307 T C 1.913 176.746 174.700 0.223 0.000 1.039 307 T CA 2.146 64.351 62.100 0.176 0.000 1.142 307 T CB -0.381 68.550 68.868 0.105 0.000 0.866 307 T HN 0.424 nan 8.240 nan 0.000 0.444 308 L N 0.302 121.619 121.223 0.156 0.000 2.017 308 L HA -0.050 4.290 4.340 0.001 0.000 0.208 308 L C 2.538 179.520 176.870 0.186 0.000 1.073 308 L CA 1.245 56.196 54.840 0.184 0.000 0.745 308 L CB -0.616 41.594 42.059 0.251 0.000 0.894 308 L HN 0.247 nan 8.230 nan 0.000 0.432 309 L N -0.092 121.243 121.223 0.187 0.000 2.046 309 L HA -0.248 4.093 4.340 0.001 0.000 0.208 309 L C 2.727 179.613 176.870 0.027 0.000 1.077 309 L CA 1.389 56.285 54.840 0.094 0.000 0.747 309 L CB -0.490 41.624 42.059 0.091 0.000 0.896 309 L HN 0.263 nan 8.230 nan 0.000 0.432 310 K N -0.302 120.119 120.400 0.036 0.000 2.063 310 K HA -0.228 4.092 4.320 0.001 0.000 0.208 310 K C 1.935 178.452 176.600 -0.138 0.000 1.048 310 K CA 1.828 58.072 56.287 -0.072 0.000 0.928 310 K CB -0.186 32.268 32.500 -0.077 0.000 0.713 310 K HN 0.210 nan 8.250 nan 0.000 0.442 311 Y N -1.164 119.122 120.300 -0.022 0.000 2.523 311 Y HA 0.166 4.717 4.550 0.001 0.000 0.279 311 Y C 1.948 177.840 175.900 -0.013 0.000 1.139 311 Y CA 0.685 58.768 58.100 -0.029 0.000 1.296 311 Y CB 0.901 39.340 38.460 -0.034 0.000 1.045 311 Y HN 0.226 nan 8.280 nan 0.000 0.538 312 G N -1.124 107.741 108.800 0.108 0.000 3.228 312 G HA2 0.057 4.017 3.960 0.001 0.000 0.245 312 G HA3 0.057 4.017 3.960 0.001 0.000 0.245 312 G C 1.420 176.305 174.900 -0.025 0.000 1.051 312 G CA 0.585 45.715 45.100 0.051 0.000 0.809 312 G HN 0.244 nan 8.290 nan 0.000 0.531 313 V N -2.027 117.830 119.914 -0.095 0.000 2.343 313 V HA -0.139 3.981 4.120 0.001 0.000 0.247 313 V C 2.187 178.083 176.094 -0.331 0.000 1.051 313 V CA 1.278 63.440 62.300 -0.230 0.000 1.036 313 V CB -1.131 30.479 31.823 -0.355 0.000 0.654 313 V HN 0.308 nan 8.190 nan 0.000 0.451 314 Y N 1.259 121.453 120.300 -0.178 0.000 2.242 314 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 314 Y C 2.785 178.581 175.900 -0.175 0.000 1.137 314 Y CA 1.931 59.888 58.100 -0.238 0.000 1.181 314 Y CB -0.130 38.288 38.460 -0.071 0.000 0.989 314 Y HN 0.295 nan 8.280 nan 0.000 0.527 315 E N -0.174 120.072 120.200 0.077 0.000 2.077 315 E HA -0.215 4.136 4.350 0.001 0.000 0.193 315 E C 2.359 178.922 176.600 -0.061 0.000 0.989 315 E CA 0.938 57.363 56.400 0.042 0.000 0.800 315 E CB -0.213 29.498 29.700 0.019 0.000 0.746 315 E HN 0.466 nan 8.360 nan 0.000 0.452 316 A N 0.964 123.716 122.820 -0.113 0.000 1.930 316 A HA -0.147 4.173 4.320 0.001 0.000 0.217 316 A C 2.144 179.598 177.584 -0.216 0.000 1.175 316 A CA 0.912 52.862 52.037 -0.144 0.000 0.627 316 A CB -0.490 18.443 19.000 -0.111 0.000 0.815 316 A HN 0.134 nan 8.150 nan 0.000 0.443 317 I N -1.582 118.793 120.570 -0.324 0.000 2.179 317 I HA -0.249 3.921 4.170 0.001 0.000 0.242 317 I C 2.107 177.964 176.117 -0.434 0.000 1.088 317 I CA 1.424 62.451 61.300 -0.456 0.000 1.357 317 I CB -0.352 37.233 38.000 -0.690 0.000 1.051 317 I HN 0.299 nan 8.210 nan 0.000 0.409 318 F N 0.743 120.587 119.950 -0.177 0.000 2.325 318 F HA -0.051 4.476 4.527 0.001 0.000 0.299 318 F C 2.507 178.146 175.800 -0.269 0.000 1.090 318 F CA 0.826 58.676 58.000 -0.250 0.000 1.392 318 F CB -1.076 37.721 39.000 -0.337 0.000 1.053 318 F HN -0.008 nan 8.300 nan 0.000 0.521 319 A N -0.299 122.465 122.820 -0.093 0.000 1.930 319 A HA -0.163 4.158 4.320 0.001 0.000 0.217 319 A C 2.213 179.716 177.584 -0.135 0.000 1.175 319 A CA 1.546 53.495 52.037 -0.148 0.000 0.627 319 A CB -0.605 18.427 19.000 0.053 0.000 0.815 319 A HN 0.344 nan 8.150 nan 0.000 0.443 320 M N -1.494 118.040 119.600 -0.111 0.000 2.476 320 M HA 0.094 4.574 4.480 0.001 0.000 0.262 320 M C 1.938 178.193 176.300 -0.074 0.000 1.111 320 M CA 0.418 55.658 55.300 -0.100 0.000 1.127 320 M CB -0.088 32.369 32.600 -0.240 0.000 1.376 320 M HN 0.394 nan 8.290 nan 0.000 0.465 321 L N 0.186 121.360 121.223 -0.081 0.000 2.131 321 L HA -0.113 4.227 4.340 0.001 0.000 0.210 321 L C 2.313 179.178 176.870 -0.008 0.000 1.092 321 L CA 1.682 56.491 54.840 -0.052 0.000 0.759 321 L CB -0.490 41.553 42.059 -0.026 0.000 0.903 321 L HN 0.151 nan 8.230 nan 0.000 0.435 322 S N -0.989 114.727 115.700 0.027 0.000 2.420 322 S HA -0.199 4.271 4.470 0.001 0.000 0.237 322 S C 2.008 176.680 174.600 0.120 0.000 1.023 322 S CA 1.349 59.605 58.200 0.094 0.000 0.991 322 S CB -0.386 62.916 63.200 0.169 0.000 0.792 322 S HN 0.585 nan 8.310 nan 0.000 0.488 323 S N 1.154 116.918 115.700 0.107 0.000 2.399 323 S HA -0.083 4.387 4.470 0.001 0.000 0.231 323 S C 1.854 176.517 174.600 0.104 0.000 1.022 323 S CA 1.322 59.591 58.200 0.116 0.000 0.983 323 S CB -0.359 62.902 63.200 0.101 0.000 0.803 323 S HN 0.636 nan 8.310 nan 0.000 0.480 324 V N -1.189 118.771 119.914 0.077 0.000 3.577 324 V HA 0.406 4.527 4.120 0.001 0.000 0.294 324 V C 0.025 176.193 176.094 0.124 0.000 1.317 324 V CA -0.084 62.272 62.300 0.092 0.000 1.169 324 V CB -1.004 30.850 31.823 0.052 0.000 1.011 324 V HN 0.288 nan 8.190 nan 0.000 0.426 325 M N 2.838 122.516 119.600 0.130 0.000 2.456 325 M HA 0.589 5.069 4.480 0.001 0.000 0.324 325 M C -0.527 175.930 176.300 0.261 0.000 1.124 325 M CA -0.434 54.982 55.300 0.193 0.000 0.959 325 M CB 2.060 34.706 32.600 0.077 0.000 1.692 325 M HN 0.473 nan 8.290 nan 0.000 0.444 326 N N 0.816 119.726 118.700 0.350 0.000 2.701 326 N HA 0.387 5.128 4.740 0.001 0.000 0.290 326 N C -0.140 175.543 175.510 0.288 0.000 1.338 326 N CA -1.127 52.090 53.050 0.279 0.000 0.799 326 N CB 0.604 39.238 38.487 0.246 0.000 1.491 326 N HN 0.640 nan 8.380 nan 0.000 0.540 327 K N -1.495 119.010 120.400 0.175 0.000 2.515 327 K HA -0.038 4.282 4.320 0.001 0.000 0.196 327 K C -0.502 176.089 176.600 -0.015 0.000 1.038 327 K CA 1.229 57.567 56.287 0.085 0.000 0.967 327 K CB -0.143 32.389 32.500 0.054 0.000 0.780 327 K HN 0.459 nan 8.250 nan 0.000 0.483 328 D N 0.335 120.789 120.400 0.089 0.000 2.423 328 D HA 0.150 4.791 4.640 0.001 0.000 0.208 328 D C 0.822 177.172 176.300 0.083 0.000 1.068 328 D CA 0.775 54.827 54.000 0.085 0.000 0.860 328 D CB 1.257 42.169 40.800 0.186 0.000 0.992 328 D HN 0.441 nan 8.370 nan 0.000 0.504 329 G N 0.600 109.474 108.800 0.124 0.000 2.335 329 G HA2 0.442 4.403 3.960 0.001 0.000 0.291 329 G HA3 0.442 4.403 3.960 0.001 0.000 0.291 329 G C -1.611 173.211 174.900 -0.130 0.000 1.261 329 G CA -0.393 44.578 45.100 -0.214 0.000 0.871 329 G HN 0.048 nan 8.290 nan 0.000 0.491 330 M N -1.199 118.042 119.600 -0.598 0.000 2.578 330 M HA 0.788 5.268 4.480 0.001 0.000 0.276 330 M C -1.748 174.418 176.300 -0.222 0.000 1.245 330 M CA -0.983 54.200 55.300 -0.194 0.000 0.871 330 M CB 1.946 34.532 32.600 -0.023 0.000 1.722 330 M HN 0.416 nan 8.290 nan 0.000 0.473 331 L N 2.811 124.075 121.223 0.070 0.000 2.367 331 L HA 0.637 4.977 4.340 0.001 0.000 0.275 331 L C 0.109 177.002 176.870 0.039 0.000 1.129 331 L CA -0.032 54.889 54.840 0.135 0.000 0.839 331 L CB 1.154 43.312 42.059 0.164 0.000 1.133 331 L HN 0.679 nan 8.230 nan 0.000 0.453 332 V N 0.525 120.469 119.914 0.050 0.000 3.119 332 V HA 0.898 5.018 4.120 0.001 0.000 0.311 332 V C 0.511 176.590 176.094 -0.024 0.000 1.259 332 V CA -1.040 61.253 62.300 -0.012 0.000 1.067 332 V CB 0.974 32.806 31.823 0.014 0.000 1.123 332 V HN 1.052 nan 8.190 nan 0.000 0.463 333 A N -0.350 122.396 122.820 -0.125 0.000 2.511 333 A HA -0.218 4.102 4.320 0.001 0.000 0.297 333 A C 0.474 178.050 177.584 -0.013 0.000 1.476 333 A CA 1.476 53.435 52.037 -0.131 0.000 0.757 333 A CB -2.660 16.375 19.000 0.059 0.000 1.072 333 A HN 2.223 nan 8.150 nan 0.000 0.413 334 Y N -3.478 116.845 120.300 0.039 0.000 4.324 334 Y HA -0.205 4.346 4.550 0.001 0.000 0.224 334 Y C 2.035 177.965 175.900 0.049 0.000 1.113 334 Y CA 1.753 59.872 58.100 0.033 0.000 1.887 334 Y CB -1.637 36.836 38.460 0.021 0.000 1.602 334 Y HN 2.325 nan 8.280 nan 0.000 0.654 335 G N -1.197 107.689 108.800 0.144 0.000 2.238 335 G HA2 -0.324 3.636 3.960 0.001 0.000 0.217 335 G HA3 -0.324 3.636 3.960 0.001 0.000 0.217 335 G C 0.663 175.656 174.900 0.155 0.000 0.996 335 G CA 0.216 45.402 45.100 0.144 0.000 0.632 335 G HN 0.544 nan 8.290 nan 0.000 0.503 336 N N 0.786 119.586 118.700 0.167 0.000 2.515 336 N HA 0.376 5.117 4.740 0.001 0.000 0.185 336 N C 1.039 176.676 175.510 0.212 0.000 1.109 336 N CA 0.501 53.652 53.050 0.169 0.000 0.903 336 N CB 0.308 38.888 38.487 0.155 0.000 0.969 336 N HN 0.652 nan 8.380 nan 0.000 0.450 337 G N -0.063 108.867 108.800 0.216 0.000 2.642 337 G HA2 0.583 4.543 3.960 0.001 0.000 0.293 337 G HA3 0.583 4.543 3.960 0.001 0.000 0.293 337 G C -1.980 173.097 174.900 0.295 0.000 1.341 337 G CA -0.519 44.748 45.100 0.279 0.000 0.916 337 G HN 0.098 nan 8.290 nan 0.000 0.474 338 F N 1.333 121.354 119.950 0.118 0.000 2.617 338 F HA 0.640 5.167 4.527 0.001 0.000 0.325 338 F C -0.929 174.932 175.800 0.102 0.000 1.179 338 F CA -1.030 57.027 58.000 0.094 0.000 0.965 338 F CB 1.448 40.484 39.000 0.060 0.000 1.232 338 F HN 0.440 nan 8.300 nan 0.000 0.461 339 I N 5.332 125.720 120.570 -0.302 0.000 2.385 339 I HA 0.364 4.534 4.170 0.001 0.000 0.294 339 I C -0.067 175.878 176.117 -0.286 0.000 0.988 339 I CA -0.151 61.073 61.300 -0.128 0.000 1.265 339 I CB 1.488 39.521 38.000 0.056 0.000 1.388 339 I HN 0.611 nan 8.210 nan 0.000 0.480 340 T N 6.865 121.419 114.554 0.001 0.000 2.884 340 T HA 0.115 4.465 4.350 0.001 0.000 0.298 340 T C 1.170 175.910 174.700 0.066 0.000 0.998 340 T CA -0.149 61.986 62.100 0.058 0.000 1.124 340 T CB 0.987 69.972 68.868 0.196 0.000 0.931 340 T HN 0.631 nan 8.240 nan 0.000 0.531 341 R N 2.043 122.484 120.500 -0.097 0.000 2.115 341 R HA -0.088 4.253 4.340 0.001 0.000 0.230 341 R C 1.738 177.979 176.300 -0.100 0.000 1.111 341 R CA 1.248 57.183 56.100 -0.276 0.000 0.976 341 R CB 0.092 29.929 30.300 -0.770 0.000 0.870 341 R HN 0.544 nan 8.270 nan 0.000 0.445 342 E N -0.051 120.141 120.200 -0.013 0.000 2.152 342 E HA -0.173 4.177 4.350 0.001 0.000 0.192 342 E C 1.584 178.251 176.600 0.113 0.000 0.983 342 E CA 0.770 57.193 56.400 0.038 0.000 0.818 342 E CB -0.264 29.472 29.700 0.061 0.000 0.758 342 E HN 0.297 nan 8.360 nan 0.000 0.467 343 F N 1.506 121.465 119.950 0.015 0.000 2.113 343 F HA -0.116 4.411 4.527 0.001 0.000 0.297 343 F C 2.104 177.926 175.800 0.037 0.000 1.103 343 F CA 1.036 59.053 58.000 0.028 0.000 1.248 343 F CB -0.447 38.574 39.000 0.034 0.000 0.999 343 F HN -0.089 nan 8.300 nan 0.000 0.475 344 L N 0.120 121.299 121.223 -0.074 0.000 2.079 344 L HA -0.243 4.098 4.340 0.001 0.000 0.210 344 L C 2.344 179.158 176.870 -0.094 0.000 1.081 344 L CA 1.587 56.354 54.840 -0.122 0.000 0.752 344 L CB -0.668 41.446 42.059 0.092 0.000 0.896 344 L HN 0.075 nan 8.230 nan 0.000 0.433 345 K N -0.375 120.001 120.400 -0.041 0.000 2.365 345 K HA -0.069 4.251 4.320 0.001 0.000 0.199 345 K C 2.161 178.737 176.600 -0.041 0.000 1.045 345 K CA 1.248 57.523 56.287 -0.021 0.000 0.962 345 K CB 0.005 32.499 32.500 -0.009 0.000 0.759 345 K HN 0.355 nan 8.250 nan 0.000 0.469 346 S N 0.424 116.076 115.700 -0.081 0.000 2.527 346 S HA 0.064 4.534 4.470 0.001 0.000 0.222 346 S C 0.852 175.387 174.600 -0.109 0.000 0.985 346 S CA -0.220 57.941 58.200 -0.064 0.000 0.921 346 S CB -0.301 62.893 63.200 -0.010 0.000 0.772 346 S HN 0.072 nan 8.310 nan 0.000 0.529 347 L N 2.063 123.177 121.223 -0.182 0.000 2.482 347 L HA 0.214 4.554 4.340 0.001 0.000 0.273 347 L C 1.106 177.956 176.870 -0.033 0.000 1.228 347 L CA -0.446 54.302 54.840 -0.153 0.000 0.827 347 L CB 0.215 42.183 42.059 -0.151 0.000 1.099 347 L HN 0.300 nan 8.230 nan 0.000 0.494 348 R N 1.976 122.467 120.500 -0.015 0.000 2.623 348 R HA 0.016 4.356 4.340 0.001 0.000 0.271 348 R C -0.122 176.266 176.300 0.147 0.000 1.043 348 R CA -0.251 55.879 56.100 0.049 0.000 1.083 348 R CB 0.485 30.805 30.300 0.034 0.000 0.974 348 R HN 0.442 nan 8.270 nan 0.000 0.436 349 K N 4.171 124.623 120.400 0.087 0.000 2.326 349 K HA 0.117 4.438 4.320 0.001 0.000 0.275 349 K C -1.650 174.987 176.600 0.061 0.000 1.018 349 K CA -1.306 55.012 56.287 0.052 0.000 0.962 349 K CB 0.930 33.435 32.500 0.008 0.000 0.953 349 K HN 0.444 nan 8.250 nan 0.000 0.475 350 P HA 0.016 nan 4.420 nan 0.000 0.257 350 P C 0.265 177.448 177.300 -0.195 0.000 1.281 350 P CA 0.349 63.346 63.100 -0.172 0.000 0.826 350 P CB 0.197 31.730 31.700 -0.279 0.000 1.237 351 F N 1.178 121.089 119.950 -0.065 0.000 2.216 351 F HA -0.138 4.389 4.527 0.001 0.000 0.300 351 F C 2.537 178.330 175.800 -0.013 0.000 1.085 351 F CA 1.293 59.273 58.000 -0.033 0.000 1.326 351 F CB -1.429 37.545 39.000 -0.044 0.000 1.027 351 F HN 0.123 nan 8.300 nan 0.000 0.497 352 C N -1.355 118.026 119.300 0.135 0.000 2.491 352 C HA 0.017 4.478 4.460 0.001 0.000 0.277 352 C C 1.635 176.656 174.990 0.053 0.000 1.455 352 C CA -0.135 58.922 59.018 0.066 0.000 1.758 352 C CB -1.155 26.602 27.740 0.027 0.000 1.745 352 C HN 0.288 nan 8.230 nan 0.000 0.558 353 D N 1.008 121.426 120.400 0.030 0.000 2.360 353 D HA 0.207 4.847 4.640 0.001 0.000 0.210 353 D C 1.873 178.189 176.300 0.027 0.000 1.047 353 D CA 0.336 54.342 54.000 0.011 0.000 0.854 353 D CB -0.032 40.748 40.800 -0.034 0.000 0.936 353 D HN 0.544 nan 8.370 nan 0.000 0.514 354 I N 0.055 120.663 120.570 0.063 0.000 2.133 354 I HA -0.232 3.938 4.170 0.001 0.000 0.238 354 I C 2.156 178.332 176.117 0.098 0.000 1.074 354 I CA 0.969 62.335 61.300 0.111 0.000 1.342 354 I CB -0.071 38.044 38.000 0.192 0.000 1.053 354 I HN -0.064 nan 8.210 nan 0.000 0.404 355 M N 0.366 120.034 119.600 0.114 0.000 2.287 355 M HA -0.096 4.384 4.480 0.001 0.000 0.266 355 M C 2.028 178.429 176.300 0.168 0.000 1.079 355 M CA 1.453 56.809 55.300 0.092 0.000 1.146 355 M CB -0.359 32.342 32.600 0.168 0.000 1.374 355 M HN 0.022 nan 8.290 nan 0.000 0.435 356 E N 0.311 120.654 120.200 0.239 0.000 2.086 356 E HA -0.182 4.169 4.350 0.001 0.000 0.200 356 E C -0.930 175.789 176.600 0.198 0.000 1.012 356 E CA 2.099 58.665 56.400 0.277 0.000 0.812 356 E CB -1.485 28.302 29.700 0.144 0.000 0.743 356 E HN 0.278 nan 8.360 nan 0.000 0.453 357 P HA -0.103 nan 4.420 nan 0.000 0.218 357 P C 0.723 178.036 177.300 0.022 0.000 1.149 357 P CA 1.652 64.776 63.100 0.040 0.000 0.817 357 P CB 0.070 31.757 31.700 -0.022 0.000 0.785 358 K N -1.644 118.716 120.400 -0.065 0.000 2.148 358 K HA -0.038 4.282 4.320 0.001 0.000 0.204 358 K C 1.640 178.210 176.600 -0.050 0.000 1.050 358 K CA 1.210 57.410 56.287 -0.145 0.000 0.942 358 K CB -1.026 31.301 32.500 -0.289 0.000 0.724 358 K HN 0.109 nan 8.250 nan 0.000 0.446 359 F N 1.399 121.388 119.950 0.065 0.000 2.186 359 F HA -0.134 4.394 4.527 0.001 0.000 0.299 359 F C 1.688 177.538 175.800 0.084 0.000 1.090 359 F CA 1.198 59.243 58.000 0.074 0.000 1.307 359 F CB -0.303 38.728 39.000 0.050 0.000 1.019 359 F HN 0.033 nan 8.300 nan 0.000 0.489 360 D N -0.381 120.172 120.400 0.257 0.000 2.097 360 D HA -0.226 4.414 4.640 0.001 0.000 0.195 360 D C 2.116 178.515 176.300 0.165 0.000 0.989 360 D CA 1.252 55.357 54.000 0.175 0.000 0.827 360 D CB -0.798 40.084 40.800 0.136 0.000 0.966 360 D HN 0.227 nan 8.370 nan 0.000 0.456 361 F N 1.574 121.549 119.950 0.041 0.000 2.075 361 F HA -0.151 4.376 4.527 0.000 0.000 0.297 361 F C 2.242 178.096 175.800 0.090 0.000 1.113 361 F CA 1.708 59.731 58.000 0.039 0.000 1.218 361 F CB -0.358 38.623 39.000 -0.032 0.000 0.984 361 F HN -0.054 nan 8.300 nan 0.000 0.472 362 A N 0.753 123.701 122.820 0.213 0.000 1.892 362 A HA -0.253 4.068 4.320 0.001 0.000 0.218 362 A C 2.196 179.840 177.584 0.100 0.000 1.188 362 A CA 2.201 54.334 52.037 0.160 0.000 0.631 362 A CB -0.789 18.300 19.000 0.148 0.000 0.822 362 A HN 0.451 nan 8.150 nan 0.000 0.447 363 M N -0.365 119.298 119.600 0.105 0.000 2.149 363 M HA -0.141 4.339 4.480 0.001 0.000 0.261 363 M C 1.909 178.205 176.300 -0.006 0.000 1.064 363 M CA 1.710 57.052 55.300 0.070 0.000 1.102 363 M CB -1.212 31.439 32.600 0.085 0.000 1.369 363 M HN 0.433 nan 8.290 nan 0.000 0.408 364 K N -1.066 119.294 120.400 -0.066 0.000 2.076 364 K HA -0.085 4.236 4.320 0.001 0.000 0.204 364 K C 1.942 178.432 176.600 -0.182 0.000 1.051 364 K CA 0.937 57.147 56.287 -0.129 0.000 0.949 364 K CB -0.251 32.154 32.500 -0.159 0.000 0.726 364 K HN 0.099 nan 8.250 nan 0.000 0.443 365 F N 2.675 122.368 119.950 -0.428 0.000 2.113 365 F HA -0.146 4.381 4.527 0.001 0.000 0.297 365 F C 1.710 177.388 175.800 -0.204 0.000 1.103 365 F CA 1.365 59.125 58.000 -0.400 0.000 1.248 365 F CB -0.069 38.639 39.000 -0.486 0.000 0.999 365 F HN 0.011 nan 8.300 nan 0.000 0.475 366 N N 0.554 119.271 118.700 0.028 0.000 2.381 366 N HA -0.090 4.651 4.740 0.001 0.000 0.182 366 N C 1.844 177.302 175.510 -0.086 0.000 1.025 366 N CA 1.031 54.080 53.050 -0.002 0.000 0.888 366 N CB -0.613 37.921 38.487 0.078 0.000 0.965 366 N HN 0.374 nan 8.380 nan 0.000 0.438 367 A N 0.660 123.416 122.820 -0.107 0.000 2.070 367 A HA -0.018 4.302 4.320 0.001 0.000 0.220 367 A C 2.102 179.584 177.584 -0.170 0.000 1.159 367 A CA 0.661 52.632 52.037 -0.111 0.000 0.656 367 A CB -0.508 18.432 19.000 -0.099 0.000 0.800 367 A HN 0.238 nan 8.150 nan 0.000 0.453 368 L N -1.173 119.884 121.223 -0.276 0.000 2.465 368 L HA -0.052 4.289 4.340 0.001 0.000 0.224 368 L C 0.290 176.966 176.870 -0.323 0.000 1.145 368 L CA 0.598 55.228 54.840 -0.350 0.000 0.834 368 L CB -0.637 41.090 42.059 -0.554 0.000 0.944 368 L HN 0.463 nan 8.230 nan 0.000 0.451 369 E N 0.724 120.785 120.200 -0.232 0.000 2.252 369 E HA -0.207 4.143 4.350 0.001 0.000 0.218 369 E C -0.382 176.133 176.600 -0.141 0.000 1.253 369 E CA 0.009 56.327 56.400 -0.137 0.000 0.705 369 E CB -1.414 28.241 29.700 -0.075 0.000 1.172 369 E HN 0.419 nan 8.360 nan 0.000 0.369 370 L N 1.017 122.121 121.223 -0.200 0.000 2.418 370 L HA 0.295 4.635 4.340 0.001 0.000 0.265 370 L C 0.928 177.816 176.870 0.031 0.000 1.143 370 L CA -0.423 54.340 54.840 -0.128 0.000 0.809 370 L CB 0.417 42.342 42.059 -0.224 0.000 1.124 370 L HN 0.170 nan 8.230 nan 0.000 0.456 371 D N -1.093 119.368 120.400 0.103 0.000 2.442 371 D HA 0.129 4.770 4.640 0.001 0.000 0.254 371 D C 0.301 176.640 176.300 0.064 0.000 1.069 371 D CA -0.667 53.388 54.000 0.091 0.000 1.017 371 D CB 0.735 41.582 40.800 0.077 0.000 1.172 371 D HN 0.358 nan 8.370 nan 0.000 0.561 372 D N -0.453 120.004 120.400 0.096 0.000 2.158 372 D HA -0.207 4.434 4.640 0.001 0.000 0.197 372 D C 1.933 178.123 176.300 -0.183 0.000 0.995 372 D CA 2.105 56.144 54.000 0.065 0.000 0.846 372 D CB -0.191 40.844 40.800 0.391 0.000 0.941 372 D HN 0.517 nan 8.370 nan 0.000 0.456 373 S N 1.037 116.585 115.700 -0.252 0.000 2.382 373 S HA -0.164 4.307 4.470 0.001 0.000 0.228 373 S C 1.515 175.924 174.600 -0.318 0.000 1.027 373 S CA 1.096 58.897 58.200 -0.665 0.000 0.991 373 S CB -0.106 62.580 63.200 -0.856 0.000 0.823 373 S HN 0.074 nan 8.310 nan 0.000 0.469 374 D N 1.900 122.292 120.400 -0.012 0.000 2.117 374 D HA 0.030 4.671 4.640 0.001 0.000 0.198 374 D C 2.036 178.362 176.300 0.044 0.000 0.982 374 D CA 1.193 55.261 54.000 0.115 0.000 0.828 374 D CB -0.393 40.499 40.800 0.154 0.000 0.967 374 D HN 0.477 nan 8.370 nan 0.000 0.464 375 I N 1.545 122.098 120.570 -0.029 0.000 2.286 375 I HA -0.249 3.921 4.170 0.001 0.000 0.248 375 I C 2.621 178.680 176.117 -0.096 0.000 1.115 375 I CA 1.099 62.414 61.300 0.026 0.000 1.392 375 I CB -0.323 37.688 38.000 0.019 0.000 1.065 375 I HN -0.003 nan 8.210 nan 0.000 0.418 376 S N 1.442 116.868 115.700 -0.457 0.000 2.382 376 S HA -0.137 4.334 4.470 0.001 0.000 0.228 376 S C 1.998 176.648 174.600 0.083 0.000 1.027 376 S CA 0.974 58.956 58.200 -0.364 0.000 0.991 376 S CB -0.782 62.198 63.200 -0.367 0.000 0.823 376 S HN 0.422 nan 8.310 nan 0.000 0.469 377 L N -0.642 120.614 121.223 0.055 0.000 2.072 377 L HA 0.075 4.416 4.340 0.001 0.000 0.205 377 L C 2.535 179.544 176.870 0.231 0.000 1.079 377 L CA 1.396 56.316 54.840 0.132 0.000 0.752 377 L CB -0.608 41.486 42.059 0.058 0.000 0.906 377 L HN 0.289 nan 8.230 nan 0.000 0.436 378 F N 0.594 120.600 119.950 0.094 0.000 2.102 378 F HA -0.196 4.331 4.527 0.000 0.000 0.298 378 F C 2.263 178.146 175.800 0.138 0.000 1.105 378 F CA 1.484 59.565 58.000 0.135 0.000 1.239 378 F CB -0.362 38.736 39.000 0.163 0.000 0.991 378 F HN -0.257 nan 8.300 nan 0.000 0.474 379 V N 0.393 120.375 119.914 0.114 0.000 2.407 379 V HA -0.270 3.851 4.120 0.001 0.000 0.248 379 V C 2.735 178.920 176.094 0.152 0.000 1.055 379 V CA 1.626 63.945 62.300 0.032 0.000 1.049 379 V CB -1.609 30.235 31.823 0.035 0.000 0.662 379 V HN 0.465 nan 8.190 nan 0.000 0.455 380 A N 0.094 123.083 122.820 0.281 0.000 1.933 380 A HA -0.106 4.214 4.320 0.001 0.000 0.218 380 A C 2.399 180.030 177.584 0.078 0.000 1.175 380 A CA 2.025 54.190 52.037 0.213 0.000 0.628 380 A CB -0.662 18.458 19.000 0.199 0.000 0.814 380 A HN 0.568 nan 8.150 nan 0.000 0.444 381 A N -0.324 122.527 122.820 0.051 0.000 1.968 381 A HA 0.021 4.341 4.320 0.001 0.000 0.217 381 A C 2.080 179.634 177.584 -0.051 0.000 1.169 381 A CA 1.283 53.332 52.037 0.019 0.000 0.638 381 A CB -0.498 18.538 19.000 0.060 0.000 0.812 381 A HN 0.490 nan 8.150 nan 0.000 0.446 382 I N -0.474 120.007 120.570 -0.148 0.000 2.252 382 I HA -0.232 3.938 4.170 0.001 0.000 0.245 382 I C 2.267 178.358 176.117 -0.043 0.000 1.102 382 I CA 1.231 62.436 61.300 -0.158 0.000 1.385 382 I CB -0.228 37.616 38.000 -0.260 0.000 1.064 382 I HN 0.305 nan 8.210 nan 0.000 0.414 383 I N 0.060 120.628 120.570 -0.004 0.000 2.233 383 I HA -0.230 3.940 4.170 0.001 0.000 0.243 383 I C 1.195 177.352 176.117 0.067 0.000 1.093 383 I CA 0.760 62.079 61.300 0.033 0.000 1.380 383 I CB -0.173 37.832 38.000 0.008 0.000 1.067 383 I HN 0.248 nan 8.210 nan 0.000 0.413 384 C N 1.847 121.180 119.300 0.055 0.000 3.247 384 C HA 0.184 4.645 4.460 0.001 0.000 0.573 384 C C 0.840 175.847 174.990 0.029 0.000 1.106 384 C CA -1.233 57.824 59.018 0.065 0.000 1.209 384 C CB -1.934 25.837 27.740 0.051 0.000 1.460 384 C HN 0.480 nan 8.230 nan 0.000 0.634 385 C N 1.086 120.400 119.300 0.025 0.000 2.330 385 C HA 0.603 5.064 4.460 0.001 0.000 0.344 385 C C 1.723 176.702 174.990 -0.017 0.000 1.273 385 C CA 0.088 59.108 59.018 0.003 0.000 1.879 385 C CB -0.048 27.693 27.740 0.001 0.000 2.376 385 C HN 0.890 nan 8.230 nan 0.000 0.534 386 G N 2.851 111.639 108.800 -0.021 0.000 2.777 386 G HA2 -0.009 3.951 3.960 0.001 0.000 0.211 386 G HA3 -0.009 3.951 3.960 0.001 0.000 0.211 386 G C 0.896 175.766 174.900 -0.051 0.000 1.149 386 G CA 0.355 45.435 45.100 -0.034 0.000 0.785 386 G HN 0.797 nan 8.290 nan 0.000 0.536 387 D N 0.421 120.789 120.400 -0.054 0.000 2.317 387 D HA 0.021 4.662 4.640 0.001 0.000 0.211 387 D C 1.068 177.281 176.300 -0.144 0.000 0.966 387 D CA 0.121 54.077 54.000 -0.073 0.000 0.876 387 D CB 0.120 40.891 40.800 -0.047 0.000 0.927 387 D HN -0.007 nan 8.370 nan 0.000 0.519 388 R N 2.207 122.595 120.500 -0.187 0.000 2.537 388 R HA 0.069 4.409 4.340 0.001 0.000 0.281 388 R C -2.118 173.944 176.300 -0.398 0.000 0.988 388 R CA -1.121 54.743 56.100 -0.393 0.000 1.077 388 R CB -1.043 29.067 30.300 -0.317 0.000 0.932 388 R HN 0.170 nan 8.270 nan 0.000 0.409 389 P HA 0.083 nan 4.420 nan 0.000 0.275 389 P C 0.453 177.620 177.300 -0.223 0.000 1.227 389 P CA 0.129 63.039 63.100 -0.315 0.000 0.781 389 P CB 0.845 32.385 31.700 -0.267 0.000 0.906 390 G N 1.654 110.392 108.800 -0.102 0.000 2.157 390 G HA2 -0.216 3.744 3.960 0.001 0.000 0.248 390 G HA3 -0.216 3.744 3.960 0.001 0.000 0.248 390 G C 0.025 174.901 174.900 -0.039 0.000 0.979 390 G CA -0.293 44.781 45.100 -0.042 0.000 0.650 390 G HN 0.462 nan 8.290 nan 0.000 0.529 391 L N 0.325 121.510 121.223 -0.064 0.000 2.439 391 L HA 0.359 4.699 4.340 0.001 0.000 0.269 391 L C 2.039 178.889 176.870 -0.034 0.000 1.179 391 L CA -0.506 54.304 54.840 -0.050 0.000 0.828 391 L CB 0.628 42.650 42.059 -0.062 0.000 1.106 391 L HN 0.094 nan 8.230 nan 0.000 0.467 392 L N 1.462 122.668 121.223 -0.028 0.000 2.187 392 L HA 0.063 4.404 4.340 0.001 0.000 0.197 392 L C 0.946 177.808 176.870 -0.014 0.000 1.090 392 L CA 0.561 55.389 54.840 -0.020 0.000 0.781 392 L CB -0.235 41.812 42.059 -0.019 0.000 0.956 392 L HN 0.604 nan 8.230 nan 0.000 0.463 393 N N 0.586 119.279 118.700 -0.010 0.000 3.322 393 N HA 0.051 4.792 4.740 0.001 0.000 0.290 393 N C 0.677 176.193 175.510 0.011 0.000 1.297 393 N CA -0.063 52.994 53.050 0.011 0.000 1.167 393 N CB 0.817 39.325 38.487 0.035 0.000 1.434 393 N HN 0.015 nan 8.380 nan 0.000 0.526 394 V N 1.655 121.566 119.914 -0.005 0.000 2.720 394 V HA -0.054 4.066 4.120 0.001 0.000 0.256 394 V C 1.739 177.835 176.094 0.003 0.000 1.082 394 V CA 2.326 64.619 62.300 -0.013 0.000 1.101 394 V CB -0.634 31.177 31.823 -0.020 0.000 0.693 394 V HN 0.571 nan 8.190 nan 0.000 0.479 395 G N -1.151 107.664 108.800 0.025 0.000 2.394 395 G HA2 -0.295 3.665 3.960 0.001 0.000 0.214 395 G HA3 -0.295 3.665 3.960 0.001 0.000 0.214 395 G C 1.474 176.424 174.900 0.083 0.000 1.176 395 G CA 0.916 46.040 45.100 0.041 0.000 0.786 395 G HN 0.682 nan 8.290 nan 0.000 0.533 396 H N 1.031 120.091 119.070 -0.017 0.000 2.326 396 H HA 0.095 4.652 4.556 0.001 0.000 0.301 396 H C 2.441 177.764 175.328 -0.008 0.000 1.081 396 H CA 1.252 57.291 56.048 -0.015 0.000 1.334 396 H CB -0.412 29.334 29.762 -0.027 0.000 1.385 396 H HN 0.311 nan 8.280 nan 0.000 0.504 397 I N 0.470 120.942 120.570 -0.163 0.000 2.335 397 I HA -0.234 3.936 4.170 0.001 0.000 0.251 397 I C 2.587 178.645 176.117 -0.098 0.000 1.129 397 I CA 1.747 62.922 61.300 -0.208 0.000 1.402 397 I CB -0.331 37.599 38.000 -0.117 0.000 1.069 397 I HN 0.458 nan 8.210 nan 0.000 0.424 398 E N 1.453 121.631 120.200 -0.036 0.000 2.106 398 E HA -0.269 4.082 4.350 0.001 0.000 0.192 398 E C 2.228 178.835 176.600 0.011 0.000 0.984 398 E CA 1.103 57.500 56.400 -0.004 0.000 0.806 398 E CB 0.066 29.772 29.700 0.009 0.000 0.750 398 E HN 0.356 nan 8.360 nan 0.000 0.458 399 K N 0.049 120.467 120.400 0.030 0.000 2.057 399 K HA -0.130 4.190 4.320 0.001 0.000 0.206 399 K C 2.224 178.848 176.600 0.040 0.000 1.050 399 K CA 1.354 57.675 56.287 0.057 0.000 0.935 399 K CB -0.016 32.558 32.500 0.123 0.000 0.715 399 K HN 0.160 nan 8.250 nan 0.000 0.439 400 M N 0.435 120.025 119.600 -0.016 0.000 2.067 400 M HA -0.224 4.256 4.480 0.001 0.000 0.260 400 M C 2.409 178.719 176.300 0.016 0.000 1.069 400 M CA 1.730 57.016 55.300 -0.023 0.000 1.117 400 M CB -0.328 32.200 32.600 -0.121 0.000 1.334 400 M HN 0.133 nan 8.290 nan 0.000 0.407 401 Q N 1.023 120.829 119.800 0.009 0.000 2.077 401 Q HA -0.255 4.086 4.340 0.001 0.000 0.206 401 Q C 1.709 177.750 176.000 0.068 0.000 0.989 401 Q CA 2.366 58.192 55.803 0.039 0.000 0.853 401 Q CB -0.364 28.391 28.738 0.029 0.000 0.907 401 Q HN 0.580 nan 8.270 nan 0.000 0.418 402 E N -1.464 118.772 120.200 0.060 0.000 2.085 402 E HA -0.169 4.182 4.350 0.001 0.000 0.194 402 E C 1.811 178.473 176.600 0.103 0.000 0.994 402 E CA 1.334 57.778 56.400 0.073 0.000 0.801 402 E CB -0.659 29.066 29.700 0.042 0.000 0.743 402 E HN 0.524 nan 8.360 nan 0.000 0.453 403 G N 0.923 109.779 108.800 0.093 0.000 2.408 403 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 403 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 403 G C 1.601 176.578 174.900 0.128 0.000 1.150 403 G CA 0.757 45.929 45.100 0.121 0.000 0.776 403 G HN 0.261 nan 8.290 nan 0.000 0.542 404 I N 0.320 120.952 120.570 0.104 0.000 2.202 404 I HA -0.132 4.039 4.170 0.001 0.000 0.242 404 I C 2.737 178.935 176.117 0.134 0.000 1.091 404 I CA 0.499 61.860 61.300 0.101 0.000 1.368 404 I CB -0.159 37.894 38.000 0.088 0.000 1.058 404 I HN 0.012 nan 8.210 nan 0.000 0.410 405 V N 0.332 120.346 119.914 0.167 0.000 2.407 405 V HA -0.310 3.810 4.120 0.001 0.000 0.248 405 V C 2.474 178.686 176.094 0.196 0.000 1.055 405 V CA 2.096 64.537 62.300 0.236 0.000 1.049 405 V CB -0.901 31.079 31.823 0.262 0.000 0.662 405 V HN 0.473 nan 8.190 nan 0.000 0.455 406 H N -0.214 118.885 119.070 0.049 0.000 2.326 406 H HA -0.115 4.441 4.556 0.000 0.000 0.301 406 H C 2.192 177.491 175.328 -0.048 0.000 1.081 406 H CA 2.219 58.253 56.048 -0.023 0.000 1.334 406 H CB -0.346 29.413 29.762 -0.005 0.000 1.385 406 H HN 0.153 nan 8.280 nan 0.000 0.504 407 V N 0.257 120.109 119.914 -0.102 0.000 2.548 407 V HA -0.107 4.014 4.120 0.001 0.000 0.249 407 V C 2.466 178.519 176.094 -0.068 0.000 1.055 407 V CA 1.421 63.628 62.300 -0.155 0.000 1.065 407 V CB -0.617 31.173 31.823 -0.055 0.000 0.681 407 V HN 0.470 nan 8.190 nan 0.000 0.462 408 L N 0.854 122.085 121.223 0.013 0.000 1.989 408 L HA -0.166 4.174 4.340 0.001 0.000 0.211 408 L C 2.584 179.470 176.870 0.028 0.000 1.071 408 L CA 2.627 57.531 54.840 0.107 0.000 0.749 408 L CB -1.043 41.156 42.059 0.233 0.000 0.890 408 L HN 0.312 nan 8.230 nan 0.000 0.431 409 R N -0.166 120.195 120.500 -0.232 0.000 2.073 409 R HA -0.152 4.188 4.340 0.001 0.000 0.234 409 R C 2.276 178.366 176.300 -0.349 0.000 1.134 409 R CA 2.159 57.883 56.100 -0.628 0.000 0.952 409 R CB -0.598 28.878 30.300 -1.373 0.000 0.850 409 R HN 0.540 nan 8.270 nan 0.000 0.433 410 L N -0.254 120.788 121.223 -0.303 0.000 2.093 410 L HA -0.172 4.169 4.340 0.001 0.000 0.208 410 L C 2.702 179.499 176.870 -0.121 0.000 1.085 410 L CA 1.658 56.362 54.840 -0.226 0.000 0.755 410 L CB -0.688 41.201 42.059 -0.283 0.000 0.904 410 L HN 0.378 nan 8.230 nan 0.000 0.435 411 H N 0.317 119.297 119.070 -0.150 0.000 2.387 411 H HA -0.130 4.426 4.556 0.000 0.000 0.299 411 H C 2.146 177.436 175.328 -0.063 0.000 1.090 411 H CA 1.531 57.518 56.048 -0.102 0.000 1.332 411 H CB 0.005 29.716 29.762 -0.085 0.000 1.386 411 H HN 0.157 nan 8.280 nan 0.000 0.516 412 L N -0.024 121.117 121.223 -0.137 0.000 2.056 412 L HA -0.186 4.154 4.340 0.001 0.000 0.207 412 L C 2.582 179.402 176.870 -0.085 0.000 1.078 412 L CA 1.575 56.369 54.840 -0.076 0.000 0.749 412 L CB -0.486 41.601 42.059 0.047 0.000 0.901 412 L HN 0.431 nan 8.230 nan 0.000 0.433 413 Q N -1.027 118.707 119.800 -0.111 0.000 2.170 413 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 413 Q C 2.423 178.352 176.000 -0.118 0.000 0.976 413 Q CA 1.765 57.508 55.803 -0.100 0.000 0.858 413 Q CB -0.124 28.543 28.738 -0.119 0.000 0.907 413 Q HN 0.378 nan 8.270 nan 0.000 0.433 414 S N 0.490 116.090 115.700 -0.166 0.000 2.406 414 S HA -0.084 4.387 4.470 0.001 0.000 0.224 414 S C 1.634 176.086 174.600 -0.246 0.000 1.030 414 S CA 1.000 59.096 58.200 -0.173 0.000 0.958 414 S CB -0.013 63.098 63.200 -0.148 0.000 0.811 414 S HN 0.290 nan 8.310 nan 0.000 0.489 415 N N 0.564 119.017 118.700 -0.411 0.000 2.416 415 N HA 0.009 4.749 4.740 0.001 0.000 0.177 415 N C -0.161 174.945 175.510 -0.673 0.000 1.036 415 N CA 0.731 53.437 53.050 -0.572 0.000 0.901 415 N CB 0.062 38.020 38.487 -0.882 0.000 0.976 415 N HN 0.443 nan 8.380 nan 0.000 0.444 416 H N -0.654 118.303 119.070 -0.189 0.000 2.379 416 H HA 0.230 4.786 4.556 0.001 0.000 0.229 416 H C -1.881 173.393 175.328 -0.090 0.000 1.423 416 H CA -1.212 54.763 56.048 -0.122 0.000 1.375 416 H CB 1.400 31.093 29.762 -0.115 0.000 1.592 416 H HN 0.288 nan 8.280 nan 0.000 0.507 417 P HA -0.117 nan 4.420 nan 0.000 0.226 417 P C 0.848 178.152 177.300 0.007 0.000 1.153 417 P CA 0.917 64.005 63.100 -0.020 0.000 0.777 417 P CB 0.404 32.078 31.700 -0.043 0.000 0.794 418 D N -1.114 119.302 120.400 0.026 0.000 2.355 418 D HA -0.044 4.597 4.640 0.001 0.000 0.218 418 D C 0.076 176.406 176.300 0.050 0.000 1.004 418 D CA 0.347 54.367 54.000 0.032 0.000 0.880 418 D CB -0.221 40.596 40.800 0.028 0.000 0.911 418 D HN 0.105 nan 8.370 nan 0.000 0.528 419 D N 0.827 121.264 120.400 0.062 0.000 2.364 419 D HA 0.097 4.738 4.640 0.001 0.000 0.251 419 D C 1.186 177.535 176.300 0.081 0.000 1.282 419 D CA -0.560 53.489 54.000 0.081 0.000 0.927 419 D CB 0.654 41.472 40.800 0.031 0.000 1.267 419 D HN -0.185 nan 8.370 nan 0.000 0.531 420 I N 1.212 121.831 120.570 0.082 0.000 2.916 420 I HA -0.037 4.133 4.170 0.001 0.000 0.267 420 I C 1.172 177.191 176.117 -0.163 0.000 1.263 420 I CA 0.463 61.726 61.300 -0.063 0.000 1.471 420 I CB -1.071 36.833 38.000 -0.160 0.000 1.089 420 I HN 0.247 nan 8.210 nan 0.000 0.468 421 F N 0.379 120.333 119.950 0.007 0.000 2.660 421 F HA 0.221 4.749 4.527 0.001 0.000 0.302 421 F C 2.027 177.825 175.800 -0.004 0.000 1.103 421 F CA -0.002 58.005 58.000 0.012 0.000 1.340 421 F CB -0.283 38.712 39.000 -0.008 0.000 1.048 421 F HN -0.065 nan 8.300 nan 0.000 0.551 422 L N -0.873 120.411 121.223 0.101 0.000 2.046 422 L HA -0.247 4.093 4.340 0.001 0.000 0.208 422 L C 2.522 179.419 176.870 0.045 0.000 1.077 422 L CA 1.368 56.209 54.840 0.003 0.000 0.747 422 L CB -0.350 41.653 42.059 -0.093 0.000 0.896 422 L HN 0.194 nan 8.230 nan 0.000 0.432 423 F N 1.601 121.520 119.950 -0.051 0.000 2.043 423 F HA -0.177 4.351 4.527 0.002 0.000 0.297 423 F C -0.596 175.210 175.800 0.010 0.000 1.121 423 F CA 1.851 59.839 58.000 -0.020 0.000 1.199 423 F CB -1.848 37.144 39.000 -0.012 0.000 0.968 423 F HN 0.082 nan 8.300 nan 0.000 0.478 424 P HA -0.179 nan 4.420 nan 0.000 0.215 424 P C 1.309 178.547 177.300 -0.102 0.000 1.153 424 P CA 2.280 65.294 63.100 -0.143 0.000 0.853 424 P CB -0.149 31.580 31.700 0.047 0.000 0.788 425 K N -1.101 119.271 120.400 -0.046 0.000 2.148 425 K HA -0.093 4.228 4.320 0.001 0.000 0.204 425 K C 1.917 178.446 176.600 -0.118 0.000 1.050 425 K CA 0.811 57.056 56.287 -0.069 0.000 0.942 425 K CB -0.700 31.757 32.500 -0.072 0.000 0.724 425 K HN 0.071 nan 8.250 nan 0.000 0.446 426 L N 1.292 122.417 121.223 -0.162 0.000 2.072 426 L HA -0.078 4.262 4.340 0.001 0.000 0.205 426 L C 1.778 178.619 176.870 -0.049 0.000 1.079 426 L CA 1.424 56.137 54.840 -0.211 0.000 0.752 426 L CB -0.252 41.661 42.059 -0.244 0.000 0.906 426 L HN 0.104 nan 8.230 nan 0.000 0.436 427 L N -1.069 120.088 121.223 -0.109 0.000 2.131 427 L HA -0.220 4.120 4.340 0.001 0.000 0.210 427 L C 2.568 179.468 176.870 0.050 0.000 1.092 427 L CA 1.119 55.934 54.840 -0.041 0.000 0.759 427 L CB -0.605 41.299 42.059 -0.258 0.000 0.903 427 L HN 0.405 nan 8.230 nan 0.000 0.435 428 Q N -0.169 119.643 119.800 0.019 0.000 2.170 428 Q HA -0.180 4.160 4.340 0.001 0.000 0.203 428 Q C 2.170 178.257 176.000 0.146 0.000 0.976 428 Q CA 1.008 56.847 55.803 0.060 0.000 0.858 428 Q CB 0.032 28.786 28.738 0.027 0.000 0.907 428 Q HN 0.349 nan 8.270 nan 0.000 0.433 429 K N 0.602 121.117 120.400 0.190 0.000 2.097 429 K HA -0.080 4.240 4.320 0.001 0.000 0.206 429 K C 1.928 178.826 176.600 0.497 0.000 1.049 429 K CA 1.178 57.693 56.287 0.379 0.000 0.933 429 K CB -0.293 32.474 32.500 0.447 0.000 0.717 429 K HN 0.314 nan 8.250 nan 0.000 0.442 430 M N 0.340 120.227 119.600 0.478 0.000 2.149 430 M HA -0.177 4.304 4.480 0.001 0.000 0.261 430 M C 2.309 178.743 176.300 0.223 0.000 1.064 430 M CA 1.739 57.261 55.300 0.369 0.000 1.102 430 M CB -0.456 32.297 32.600 0.255 0.000 1.369 430 M HN 0.141 nan 8.290 nan 0.000 0.408 431 A N 0.656 123.593 122.820 0.195 0.000 1.858 431 A HA -0.180 4.140 4.320 0.001 0.000 0.216 431 A C 1.699 179.374 177.584 0.151 0.000 1.190 431 A CA 1.963 54.084 52.037 0.140 0.000 0.617 431 A CB -0.731 18.336 19.000 0.111 0.000 0.827 431 A HN 0.426 nan 8.150 nan 0.000 0.443 432 D N -0.014 120.518 120.400 0.220 0.000 2.218 432 D HA -0.092 4.549 4.640 0.001 0.000 0.204 432 D C 1.871 178.249 176.300 0.130 0.000 0.976 432 D CA 0.690 54.834 54.000 0.241 0.000 0.853 432 D CB -0.304 40.744 40.800 0.414 0.000 0.939 432 D HN 0.449 nan 8.370 nan 0.000 0.481 433 L N 0.454 121.738 121.223 0.102 0.000 2.027 433 L HA -0.094 4.246 4.340 0.001 0.000 0.206 433 L C 2.615 179.463 176.870 -0.038 0.000 1.074 433 L CA 0.995 55.758 54.840 -0.128 0.000 0.745 433 L CB -0.089 41.957 42.059 -0.023 0.000 0.898 433 L HN -0.073 nan 8.230 nan 0.000 0.433 434 R N -0.475 120.053 120.500 0.047 0.000 2.105 434 R HA -0.244 4.096 4.340 0.001 0.000 0.239 434 R C 2.179 178.520 176.300 0.068 0.000 1.135 434 R CA 1.607 57.753 56.100 0.075 0.000 0.967 434 R CB -0.356 29.995 30.300 0.086 0.000 0.861 434 R HN 0.340 nan 8.270 nan 0.000 0.442 435 Q N 1.358 121.184 119.800 0.043 0.000 2.016 435 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 435 Q C 1.995 177.984 176.000 -0.018 0.000 0.978 435 Q CA 1.337 57.157 55.803 0.028 0.000 0.833 435 Q CB -0.357 28.403 28.738 0.038 0.000 0.895 435 Q HN 0.245 nan 8.270 nan 0.000 0.427 436 L N -0.299 120.870 121.223 -0.090 0.000 2.079 436 L HA -0.129 4.211 4.340 0.001 0.000 0.210 436 L C 2.129 178.894 176.870 -0.175 0.000 1.081 436 L CA 1.562 56.278 54.840 -0.207 0.000 0.752 436 L CB -0.585 41.208 42.059 -0.444 0.000 0.896 436 L HN 0.221 nan 8.230 nan 0.000 0.433 437 V N -0.510 119.375 119.914 -0.049 0.000 2.307 437 V HA -0.280 3.841 4.120 0.001 0.000 0.245 437 V C 2.664 178.852 176.094 0.157 0.000 1.045 437 V CA 2.087 64.464 62.300 0.128 0.000 1.024 437 V CB -1.224 30.742 31.823 0.237 0.000 0.651 437 V HN 0.759 nan 8.190 nan 0.000 0.449 438 T N -1.727 112.906 114.554 0.132 0.000 2.867 438 T HA -0.183 4.168 4.350 0.001 0.000 0.268 438 T C 1.603 176.268 174.700 -0.057 0.000 1.057 438 T CA 1.555 63.707 62.100 0.086 0.000 1.136 438 T CB -0.356 68.569 68.868 0.095 0.000 0.874 438 T HN 0.601 nan 8.240 nan 0.000 0.466 439 E N 0.266 120.439 120.200 -0.046 0.000 2.106 439 E HA -0.138 4.213 4.350 0.001 0.000 0.192 439 E C 2.147 178.684 176.600 -0.105 0.000 0.984 439 E CA 1.209 57.557 56.400 -0.085 0.000 0.806 439 E CB -0.264 29.393 29.700 -0.072 0.000 0.750 439 E HN 0.691 nan 8.360 nan 0.000 0.458 440 H N 0.920 119.895 119.070 -0.157 0.000 2.326 440 H HA -0.013 4.543 4.556 0.001 0.000 0.301 440 H C 1.963 177.201 175.328 -0.150 0.000 1.081 440 H CA 1.870 57.826 56.048 -0.155 0.000 1.334 440 H CB -0.171 29.487 29.762 -0.173 0.000 1.385 440 H HN 0.134 nan 8.280 nan 0.000 0.504 441 A N 0.513 123.220 122.820 -0.188 0.000 1.908 441 A HA -0.283 4.038 4.320 0.001 0.000 0.218 441 A C 2.395 179.699 177.584 -0.466 0.000 1.181 441 A CA 1.987 53.800 52.037 -0.373 0.000 0.627 441 A CB -0.897 18.075 19.000 -0.047 0.000 0.818 441 A HN 0.747 nan 8.150 nan 0.000 0.445 442 Q N -0.862 118.728 119.800 -0.351 0.000 2.084 442 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 442 Q C 1.949 177.772 176.000 -0.295 0.000 0.978 442 Q CA 1.766 57.381 55.803 -0.313 0.000 0.844 442 Q CB -0.299 28.291 28.738 -0.247 0.000 0.898 442 Q HN 0.496 nan 8.270 nan 0.000 0.426 443 L N 0.339 121.382 121.223 -0.300 0.000 2.093 443 L HA -0.095 4.245 4.340 0.001 0.000 0.208 443 L C 2.143 178.832 176.870 -0.301 0.000 1.085 443 L CA 1.304 55.977 54.840 -0.279 0.000 0.755 443 L CB -0.481 41.431 42.059 -0.245 0.000 0.904 443 L HN 0.146 nan 8.230 nan 0.000 0.435 444 V N -0.433 119.250 119.914 -0.386 0.000 2.358 444 V HA -0.252 3.869 4.120 0.001 0.000 0.246 444 V C 2.671 178.634 176.094 -0.219 0.000 1.047 444 V CA 1.564 63.713 62.300 -0.252 0.000 1.035 444 V CB -0.609 30.947 31.823 -0.445 0.000 0.658 444 V HN 0.509 nan 8.190 nan 0.000 0.452 445 Q N -0.415 119.196 119.800 -0.315 0.000 2.050 445 Q HA -0.119 4.222 4.340 0.001 0.000 0.202 445 Q C 2.274 178.162 176.000 -0.187 0.000 0.980 445 Q CA 1.768 57.430 55.803 -0.234 0.000 0.840 445 Q CB -0.375 28.214 28.738 -0.248 0.000 0.898 445 Q HN 0.582 nan 8.270 nan 0.000 0.424 446 I N 0.396 120.839 120.570 -0.212 0.000 2.208 446 I HA -0.292 3.878 4.170 0.001 0.000 0.245 446 I C 2.272 178.248 176.117 -0.235 0.000 1.097 446 I CA 1.061 62.241 61.300 -0.200 0.000 1.363 446 I CB -0.270 37.607 38.000 -0.205 0.000 1.051 446 I HN 0.128 nan 8.210 nan 0.000 0.413 447 I N 0.383 120.764 120.570 -0.314 0.000 2.202 447 I HA -0.276 3.895 4.170 0.001 0.000 0.242 447 I C 2.653 178.563 176.117 -0.344 0.000 1.091 447 I CA 1.148 62.165 61.300 -0.472 0.000 1.368 447 I CB -0.436 37.081 38.000 -0.806 0.000 1.058 447 I HN 0.178 nan 8.210 nan 0.000 0.410 448 K N 1.748 122.027 120.400 -0.202 0.000 2.147 448 K HA -0.183 4.138 4.320 0.001 0.000 0.205 448 K C 1.919 178.476 176.600 -0.071 0.000 1.049 448 K CA 1.559 57.803 56.287 -0.072 0.000 0.936 448 K CB 0.039 32.563 32.500 0.040 0.000 0.722 448 K HN 0.308 nan 8.250 nan 0.000 0.446 449 K N -0.217 120.126 120.400 -0.095 0.000 2.116 449 K HA -0.050 4.270 4.320 0.001 0.000 0.203 449 K C 2.104 178.659 176.600 -0.075 0.000 1.052 449 K CA 1.682 57.925 56.287 -0.074 0.000 0.952 449 K CB 0.039 32.492 32.500 -0.079 0.000 0.729 449 K HN 0.358 nan 8.250 nan 0.000 0.446 450 T N -1.659 112.832 114.554 -0.104 0.000 3.009 450 T HA -0.009 4.342 4.350 0.001 0.000 0.258 450 T C 0.780 175.440 174.700 -0.067 0.000 1.063 450 T CA 0.194 62.242 62.100 -0.087 0.000 1.139 450 T CB 0.119 68.923 68.868 -0.106 0.000 0.890 450 T HN -0.122 nan 8.240 nan 0.000 0.471 451 E N 1.520 121.670 120.200 -0.085 0.000 2.014 451 E HA 0.482 4.833 4.350 0.001 0.000 0.275 451 E C 0.886 177.476 176.600 -0.017 0.000 0.997 451 E CA -0.242 56.137 56.400 -0.034 0.000 0.804 451 E CB 0.662 30.351 29.700 -0.019 0.000 1.090 451 E HN 0.191 nan 8.360 nan 0.000 0.401 452 S N 3.111 118.808 115.700 -0.005 0.000 2.387 452 S HA -0.171 4.300 4.470 0.001 0.000 0.230 452 S C 0.864 175.473 174.600 0.016 0.000 1.035 452 S CA 1.404 59.606 58.200 0.003 0.000 1.014 452 S CB -0.038 63.162 63.200 0.001 0.000 0.836 452 S HN 0.542 nan 8.310 nan 0.000 0.466 453 D N 1.110 121.523 120.400 0.022 0.000 2.323 453 D HA 0.201 4.841 4.640 0.001 0.000 0.209 453 D C 0.584 176.924 176.300 0.065 0.000 0.973 453 D CA 0.314 54.332 54.000 0.031 0.000 0.874 453 D CB -0.108 40.702 40.800 0.017 0.000 0.930 453 D HN 0.340 nan 8.370 nan 0.000 0.521 454 A N 0.555 123.416 122.820 0.069 0.000 2.347 454 A HA 0.618 4.939 4.320 0.001 0.000 0.287 454 A C 0.145 177.834 177.584 0.175 0.000 1.199 454 A CA -0.192 51.916 52.037 0.119 0.000 0.851 454 A CB 0.262 19.198 19.000 -0.106 0.000 1.118 454 A HN 0.122 nan 8.150 nan 0.000 0.525 455 A N 2.241 125.234 122.820 0.289 0.000 2.350 455 A HA 0.783 5.103 4.320 0.001 0.000 0.318 455 A C -1.013 176.776 177.584 0.341 0.000 1.132 455 A CA -0.567 51.619 52.037 0.248 0.000 0.811 455 A CB 1.014 20.107 19.000 0.155 0.000 1.313 455 A HN 1.025 nan 8.150 nan 0.000 0.454 456 L N 1.318 122.691 121.223 0.251 0.000 2.313 456 L HA 0.325 4.666 4.340 0.001 0.000 0.283 456 L C 0.289 177.293 176.870 0.224 0.000 1.013 456 L CA -0.350 54.642 54.840 0.252 0.000 0.816 456 L CB 1.028 43.227 42.059 0.234 0.000 1.236 456 L HN 0.833 nan 8.230 nan 0.000 0.419 457 H N 6.826 125.979 119.070 0.138 0.000 3.064 457 H HA 0.038 4.595 4.556 0.001 0.000 0.329 457 H C -1.743 173.642 175.328 0.094 0.000 1.020 457 H CA -0.631 55.482 56.048 0.108 0.000 1.402 457 H CB 1.213 31.019 29.762 0.073 0.000 1.379 457 H HN 0.507 nan 8.280 nan 0.000 0.594 458 P HA -0.228 nan 4.420 nan 0.000 0.217 458 P C 1.773 179.163 177.300 0.151 0.000 1.151 458 P CA 0.921 64.023 63.100 0.003 0.000 0.849 458 P CB 0.300 31.931 31.700 -0.115 0.000 0.787 459 L N -0.537 120.902 121.223 0.360 0.000 2.044 459 L HA -0.070 4.271 4.340 0.001 0.000 0.205 459 L C 2.619 179.572 176.870 0.138 0.000 1.075 459 L CA 1.558 56.531 54.840 0.222 0.000 0.747 459 L CB -1.378 40.796 42.059 0.192 0.000 0.903 459 L HN -0.195 nan 8.230 nan 0.000 0.435 460 L N -0.625 120.710 121.223 0.188 0.000 2.083 460 L HA -0.223 4.117 4.340 0.001 0.000 0.209 460 L C 2.642 179.642 176.870 0.217 0.000 1.083 460 L CA 1.663 56.573 54.840 0.117 0.000 0.752 460 L CB -0.795 41.379 42.059 0.193 0.000 0.899 460 L HN 0.525 nan 8.230 nan 0.000 0.433 461 Q N 0.330 120.282 119.800 0.252 0.000 2.050 461 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 461 Q C 1.998 178.113 176.000 0.191 0.000 0.980 461 Q CA 1.519 57.472 55.803 0.251 0.000 0.840 461 Q CB 0.111 28.950 28.738 0.168 0.000 0.898 461 Q HN 0.400 nan 8.270 nan 0.000 0.424 462 E N 0.512 120.784 120.200 0.119 0.000 2.152 462 E HA -0.098 4.252 4.350 0.001 0.000 0.192 462 E C 2.064 178.683 176.600 0.032 0.000 0.983 462 E CA 0.732 57.174 56.400 0.071 0.000 0.818 462 E CB -0.114 29.614 29.700 0.046 0.000 0.758 462 E HN 0.515 nan 8.360 nan 0.000 0.467 463 I N 0.011 120.578 120.570 -0.004 0.000 2.179 463 I HA -0.291 3.879 4.170 0.001 0.000 0.242 463 I C 2.175 178.255 176.117 -0.062 0.000 1.088 463 I CA 1.183 62.426 61.300 -0.095 0.000 1.357 463 I CB -0.370 37.529 38.000 -0.168 0.000 1.051 463 I HN 0.094 nan 8.210 nan 0.000 0.409 464 Y N 0.417 120.771 120.300 0.090 0.000 2.256 464 Y HA -0.300 4.251 4.550 0.001 0.000 0.288 464 Y C 2.783 178.735 175.900 0.087 0.000 1.155 464 Y CA 1.162 59.324 58.100 0.104 0.000 1.203 464 Y CB -0.214 38.310 38.460 0.107 0.000 0.980 464 Y HN 0.105 nan 8.280 nan 0.000 0.530 465 R N 0.677 121.295 120.500 0.197 0.000 2.092 465 R HA -0.147 4.193 4.340 0.001 0.000 0.231 465 R C 1.245 177.578 176.300 0.056 0.000 1.119 465 R CA 2.102 58.278 56.100 0.126 0.000 0.970 465 R CB -0.183 30.171 30.300 0.089 0.000 0.864 465 R HN 0.150 nan 8.270 nan 0.000 0.440 466 D N -0.321 120.054 120.400 -0.042 0.000 2.289 466 D HA -0.028 4.612 4.640 0.001 0.000 0.207 466 D C 1.604 177.703 176.300 -0.336 0.000 0.966 466 D CA 0.892 54.809 54.000 -0.139 0.000 0.868 466 D CB 0.057 40.747 40.800 -0.183 0.000 0.943 466 D HN 0.309 nan 8.370 nan 0.000 0.514 467 M N -0.773 118.571 119.600 -0.428 0.000 2.296 467 M HA -0.064 4.416 4.480 0.001 0.000 0.265 467 M C -0.043 175.793 176.300 -0.772 0.000 1.064 467 M CA 1.280 56.140 55.300 -0.733 0.000 1.109 467 M CB 0.131 32.290 32.600 -0.734 0.000 1.396 467 M HN -0.047 nan 8.290 nan 0.000 0.430 468 Y N 0.000 120.338 120.300 0.064 0.000 2.660 468 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 468 Y CA 0.000 58.148 58.100 0.081 0.000 1.940 468 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758