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 2bg5_1_C DATA FIRST_RESID 251 DATA SEQUENCE EGLKQLKDLP AETPDGKKVX LAANIGTPKD VASALANGAE GVGLFRTEFL DATA SEQUENCE YXDRNSLPSE EEQFEAYKEV VEKXGGRPVT IRTLDIGGDK ELPYLDXPKE DATA SEQUENCE XNPFLGYRAI RLCLDRPDIF KTQLRAILRA SAYGNVQIXY PXISSVEEVR DATA SEQUENCE KANSILEEVK AELDREGVKY DKEIKVGIXV EIPSAAVTAD ILAKEVDFFS DATA SEQUENCE IGTNDLTQYT LAVDRXNEHV KEYYQPFHPA ILRLVKXVID AAHKEGKFAA DATA SEQUENCE XCGEXAGDPL AAVILLGLGL DEFSXSATSI PEIKNIIRNV EYEKAKEIAE DATA SEQUENCE KALNXSEARE IEKXXKDVIK DIG 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.592 176.600 -0.013 0.000 1.382 251 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 251 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 252 G N 0.245 109.038 108.800 -0.012 0.000 2.502 252 G HA2 0.436 4.396 3.960 -0.000 0.000 0.305 252 G HA3 0.436 4.396 3.960 -0.000 0.000 0.305 252 G C 0.864 175.756 174.900 -0.014 0.000 1.190 252 G CA -0.531 44.562 45.100 -0.012 0.000 0.933 252 G HN 0.406 nan 8.290 nan 0.000 0.503 253 L N -0.184 121.031 121.223 -0.013 0.000 1.978 253 L HA -0.204 4.136 4.340 -0.000 0.000 0.218 253 L C 2.919 179.780 176.870 -0.015 0.000 1.075 253 L CA 2.044 56.875 54.840 -0.014 0.000 0.767 253 L CB -0.431 41.621 42.059 -0.013 0.000 0.890 253 L HN 0.650 nan 8.230 nan 0.000 0.434 254 K N -0.019 120.373 120.400 -0.014 0.000 2.020 254 K HA -0.301 4.018 4.320 -0.000 0.000 0.212 254 K C 2.252 178.843 176.600 -0.015 0.000 1.050 254 K CA 2.052 58.331 56.287 -0.014 0.000 0.929 254 K CB -0.098 32.395 32.500 -0.012 0.000 0.714 254 K HN 0.119 nan 8.250 nan 0.000 0.443 255 Q N 0.707 120.498 119.800 -0.015 0.000 2.050 255 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 255 Q C 1.970 177.959 176.000 -0.019 0.000 0.980 255 Q CA 1.686 57.479 55.803 -0.016 0.000 0.840 255 Q CB -0.200 28.529 28.738 -0.014 0.000 0.898 255 Q HN 0.397 nan 8.270 nan 0.000 0.424 256 L N 0.421 121.632 121.223 -0.020 0.000 2.127 256 L HA -0.226 4.113 4.340 -0.000 0.000 0.211 256 L C 2.517 179.370 176.870 -0.027 0.000 1.089 256 L CA 1.503 56.328 54.840 -0.025 0.000 0.757 256 L CB -0.535 41.508 42.059 -0.026 0.000 0.899 256 L HN 0.306 nan 8.230 nan 0.000 0.434 257 K N 0.303 120.688 120.400 -0.024 0.000 2.071 257 K HA -0.267 4.053 4.320 -0.000 0.000 0.217 257 K C 1.251 177.835 176.600 -0.028 0.000 1.054 257 K CA 2.304 58.576 56.287 -0.025 0.000 0.937 257 K CB -0.074 32.412 32.500 -0.022 0.000 0.719 257 K HN 0.395 nan 8.250 nan 0.000 0.454 258 D N 0.138 120.523 120.400 -0.026 0.000 2.339 258 D HA 0.045 4.685 4.640 -0.000 0.000 0.217 258 D C 0.309 176.592 176.300 -0.029 0.000 1.050 258 D CA 0.143 54.127 54.000 -0.026 0.000 0.856 258 D CB 0.269 41.056 40.800 -0.023 0.000 0.922 258 D HN 0.211 nan 8.370 nan 0.000 0.518 259 L N 2.890 124.095 121.223 -0.030 0.000 2.397 259 L HA 0.200 4.540 4.340 -0.000 0.000 0.271 259 L C -1.958 174.889 176.870 -0.040 0.000 1.148 259 L CA -1.501 53.320 54.840 -0.032 0.000 0.825 259 L CB 0.519 42.560 42.059 -0.030 0.000 1.117 259 L HN -0.224 nan 8.230 nan 0.000 0.456 260 P HA 0.103 nan 4.420 nan 0.000 0.277 260 P C -1.033 176.230 177.300 -0.061 0.000 1.240 260 P CA -0.593 62.476 63.100 -0.051 0.000 0.798 260 P CB 1.069 32.741 31.700 -0.047 0.000 0.979 261 A N 2.101 124.874 122.820 -0.079 0.000 2.915 261 A HA 0.185 4.505 4.320 -0.000 0.000 0.292 261 A C 0.362 177.890 177.584 -0.093 0.000 1.632 261 A CA -0.014 51.960 52.037 -0.105 0.000 1.337 261 A CB -0.909 17.998 19.000 -0.156 0.000 1.111 261 A HN 0.579 nan 8.150 nan 0.000 0.569 262 E N 2.099 122.257 120.200 -0.070 0.000 2.224 262 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 262 E C -0.019 176.557 176.600 -0.040 0.000 0.878 262 E CA -0.508 55.857 56.400 -0.058 0.000 0.759 262 E CB 1.413 31.084 29.700 -0.048 0.000 1.164 262 E HN 0.607 nan 8.360 nan 0.000 0.414 263 T N 1.352 115.889 114.554 -0.029 0.000 2.802 263 T HA 0.152 4.501 4.350 -0.000 0.000 0.305 263 T C -1.823 172.883 174.700 0.010 0.000 1.053 263 T CA -1.190 60.914 62.100 0.006 0.000 1.058 263 T CB 0.786 69.686 68.868 0.052 0.000 0.988 263 T HN 0.283 nan 8.240 nan 0.000 0.539 264 P HA -0.077 nan 4.420 nan 0.000 0.218 264 P C 0.792 178.107 177.300 0.025 0.000 1.146 264 P CA 1.092 64.203 63.100 0.017 0.000 0.813 264 P CB -0.071 31.641 31.700 0.020 0.000 0.778 265 D N -2.440 117.987 120.400 0.044 0.000 2.388 265 D HA 0.182 4.821 4.640 -0.000 0.000 0.221 265 D C 1.175 177.502 176.300 0.045 0.000 1.133 265 D CA 0.023 54.055 54.000 0.053 0.000 0.831 265 D CB -0.828 40.019 40.800 0.079 0.000 0.962 265 D HN 0.171 nan 8.370 nan 0.000 0.502 266 G N 0.523 109.332 108.800 0.016 0.000 2.132 266 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.234 266 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.234 266 G C 0.104 174.976 174.900 -0.047 0.000 0.989 266 G CA 0.033 45.127 45.100 -0.010 0.000 0.676 266 G HN 0.524 nan 8.290 nan 0.000 0.522 267 K N 0.951 121.302 120.400 -0.082 0.000 2.248 267 K HA 0.599 4.919 4.320 -0.000 0.000 0.281 267 K C 0.298 176.804 176.600 -0.156 0.000 1.054 267 K CA -0.626 55.532 56.287 -0.215 0.000 0.903 267 K CB 0.609 32.799 32.500 -0.516 0.000 1.077 267 K HN 0.269 nan 8.250 nan 0.000 0.474 268 K N 3.356 123.676 120.400 -0.134 0.000 2.123 268 K HA 0.526 4.845 4.320 -0.000 0.000 0.259 268 K C -0.658 175.893 176.600 -0.082 0.000 0.960 268 K CA -0.868 55.361 56.287 -0.097 0.000 0.872 268 K CB 1.024 33.479 32.500 -0.076 0.000 1.079 268 K HN 0.479 nan 8.250 nan 0.000 0.440 272 A N 1.918 124.765 122.820 0.045 0.000 2.530 272 A HA 1.032 5.352 4.320 -0.000 0.000 0.288 272 A C -1.065 176.537 177.584 0.031 0.000 1.172 272 A CA -0.107 51.942 52.037 0.021 0.000 0.733 272 A CB 2.026 21.036 19.000 0.017 0.000 1.320 272 A HN 0.859 nan 8.150 nan 0.000 0.419 273 A N 0.514 123.341 122.820 0.011 0.000 2.340 273 A HA 0.696 5.016 4.320 -0.000 0.000 0.331 273 A C -0.777 176.819 177.584 0.020 0.000 1.140 273 A CA -0.732 51.311 52.037 0.010 0.000 0.801 273 A CB 0.533 19.520 19.000 -0.022 0.000 1.234 273 A HN 0.674 nan 8.150 nan 0.000 0.469 274 N N 1.109 119.829 118.700 0.033 0.000 2.434 274 N HA 0.557 5.297 4.740 -0.000 0.000 0.272 274 N C -0.509 175.011 175.510 0.017 0.000 1.040 274 N CA -0.073 53.009 53.050 0.052 0.000 0.956 274 N CB 1.093 39.623 38.487 0.071 0.000 1.108 274 N HN 0.705 nan 8.380 nan 0.000 0.481 275 I N -2.859 117.716 120.570 0.008 0.000 2.892 275 I HA 0.758 4.928 4.170 -0.000 0.000 0.306 275 I C 0.698 176.839 176.117 0.040 0.000 1.078 275 I CA -0.955 60.304 61.300 -0.068 0.000 1.032 275 I CB 2.379 40.223 38.000 -0.260 0.000 1.229 275 I HN 0.376 nan 8.210 nan 0.000 0.435 276 G N 1.298 110.096 108.800 -0.004 0.000 3.079 276 G HA2 0.379 4.339 3.960 -0.000 0.000 0.233 276 G HA3 0.379 4.339 3.960 -0.000 0.000 0.233 276 G C 0.162 174.987 174.900 -0.125 0.000 1.062 276 G CA 0.570 45.727 45.100 0.095 0.000 0.809 276 G HN 0.812 nan 8.290 nan 0.000 0.535 277 T N -1.283 113.060 114.554 -0.351 0.000 2.893 277 T HA 0.425 4.775 4.350 -0.000 0.000 0.337 277 T C -2.443 171.961 174.700 -0.492 0.000 1.587 277 T CA -0.568 61.088 62.100 -0.739 0.000 1.066 277 T CB 1.725 70.243 68.868 -0.583 0.000 1.414 277 T HN -0.170 nan 8.240 nan 0.000 0.488 278 P HA -0.110 nan 4.420 nan 0.000 0.216 278 P C 1.215 178.395 177.300 -0.200 0.000 1.150 278 P CA 1.338 64.292 63.100 -0.244 0.000 0.843 278 P CB 0.017 31.672 31.700 -0.074 0.000 0.787 279 K N -0.987 119.314 120.400 -0.165 0.000 2.360 279 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 279 K C 0.935 177.461 176.600 -0.123 0.000 1.046 279 K CA 1.321 57.537 56.287 -0.119 0.000 0.945 279 K CB -0.758 31.689 32.500 -0.088 0.000 0.750 279 K HN 0.093 nan 8.250 nan 0.000 0.464 280 D N 1.427 121.730 120.400 -0.163 0.000 2.350 280 D HA -0.059 4.580 4.640 -0.000 0.000 0.216 280 D C 1.806 178.024 176.300 -0.136 0.000 0.968 280 D CA 0.385 54.300 54.000 -0.141 0.000 0.894 280 D CB 0.072 40.772 40.800 -0.168 0.000 0.909 280 D HN 0.017 nan 8.370 nan 0.000 0.520 281 V N 1.186 121.006 119.914 -0.156 0.000 2.343 281 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 281 V C 2.522 178.563 176.094 -0.089 0.000 1.051 281 V CA 1.755 63.975 62.300 -0.133 0.000 1.036 281 V CB -0.697 31.044 31.823 -0.137 0.000 0.654 281 V HN 0.203 nan 8.190 nan 0.000 0.451 282 A N -0.650 122.124 122.820 -0.077 0.000 1.859 282 A HA -0.310 4.010 4.320 -0.000 0.000 0.217 282 A C 2.571 180.126 177.584 -0.050 0.000 1.198 282 A CA 2.657 54.660 52.037 -0.056 0.000 0.629 282 A CB -1.102 17.869 19.000 -0.049 0.000 0.830 282 A HN 0.483 nan 8.150 nan 0.000 0.446 283 S N -0.793 114.876 115.700 -0.051 0.000 2.370 283 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 283 S C 2.174 176.749 174.600 -0.042 0.000 1.033 283 S CA 1.651 59.826 58.200 -0.042 0.000 1.011 283 S CB -0.531 62.644 63.200 -0.040 0.000 0.852 283 S HN 0.864 nan 8.310 nan 0.000 0.457 284 A N 1.344 124.133 122.820 -0.053 0.000 1.877 284 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 284 A C 2.201 179.760 177.584 -0.043 0.000 1.186 284 A CA 1.481 53.489 52.037 -0.049 0.000 0.620 284 A CB -0.821 18.140 19.000 -0.065 0.000 0.822 284 A HN 0.568 nan 8.150 nan 0.000 0.443 285 L N -0.839 120.356 121.223 -0.046 0.000 2.046 285 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 285 L C 3.065 179.916 176.870 -0.033 0.000 1.077 285 L CA 0.993 55.809 54.840 -0.039 0.000 0.747 285 L CB -0.546 41.490 42.059 -0.040 0.000 0.896 285 L HN 0.443 nan 8.230 nan 0.000 0.432 286 A N -0.228 122.572 122.820 -0.032 0.000 2.019 286 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 286 A C 1.834 179.403 177.584 -0.025 0.000 1.164 286 A CA 1.529 53.549 52.037 -0.027 0.000 0.644 286 A CB -0.469 18.515 19.000 -0.026 0.000 0.805 286 A HN 0.477 nan 8.150 nan 0.000 0.449 287 N N -0.765 117.919 118.700 -0.026 0.000 2.322 287 N HA 0.139 4.878 4.740 -0.000 0.000 0.194 287 N C 0.919 176.414 175.510 -0.026 0.000 1.126 287 N CA 0.818 53.854 53.050 -0.023 0.000 0.845 287 N CB 0.373 38.848 38.487 -0.020 0.000 0.976 287 N HN 0.607 nan 8.380 nan 0.000 0.475 288 G N 0.944 109.727 108.800 -0.028 0.000 2.147 288 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 288 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 288 G C 0.279 175.159 174.900 -0.032 0.000 1.005 288 G CA 0.152 45.233 45.100 -0.030 0.000 0.713 288 G HN 0.526 nan 8.290 nan 0.000 0.515 289 A N -0.344 122.457 122.820 -0.031 0.000 2.546 289 A HA 0.507 4.827 4.320 -0.000 0.000 0.243 289 A C 1.005 178.568 177.584 -0.035 0.000 1.063 289 A CA 1.181 53.200 52.037 -0.031 0.000 0.757 289 A CB 0.164 19.145 19.000 -0.032 0.000 0.991 289 A HN 0.597 nan 8.150 nan 0.000 0.503 290 E N 1.151 121.329 120.200 -0.036 0.000 2.463 290 E HA 0.373 4.723 4.350 -0.000 0.000 0.193 290 E C 0.732 177.302 176.600 -0.049 0.000 1.041 290 E CA 0.539 56.913 56.400 -0.044 0.000 0.879 290 E CB 0.419 30.089 29.700 -0.050 0.000 0.997 290 E HN 0.954 nan 8.360 nan 0.000 0.478 291 G N -0.397 108.378 108.800 -0.042 0.000 2.315 291 G HA2 0.201 4.161 3.960 -0.000 0.000 0.294 291 G HA3 0.201 4.161 3.960 -0.000 0.000 0.294 291 G C -1.696 173.186 174.900 -0.031 0.000 1.300 291 G CA -0.856 44.218 45.100 -0.043 0.000 0.843 291 G HN -0.073 nan 8.290 nan 0.000 0.527 292 V N 1.395 121.296 119.914 -0.022 0.000 2.326 292 V HA 0.557 4.677 4.120 -0.000 0.000 0.281 292 V C 1.256 177.367 176.094 0.029 0.000 1.015 292 V CA 0.529 62.825 62.300 -0.007 0.000 0.823 292 V CB 1.011 32.818 31.823 -0.026 0.000 1.009 292 V HN 1.371 nan 8.190 nan 0.000 0.436 293 G N 4.399 113.225 108.800 0.044 0.000 2.712 293 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 293 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 293 G C 0.118 175.089 174.900 0.117 0.000 1.142 293 G CA 0.458 45.600 45.100 0.070 0.000 0.789 293 G HN 0.526 nan 8.290 nan 0.000 0.535 294 L N -0.737 120.563 121.223 0.129 0.000 2.596 294 L HA 0.541 4.881 4.340 -0.000 0.000 0.265 294 L C -1.992 175.024 176.870 0.244 0.000 0.962 294 L CA -1.459 53.489 54.840 0.179 0.000 0.891 294 L CB 1.480 43.635 42.059 0.160 0.000 1.248 294 L HN 0.068 nan 8.230 nan 0.000 0.410 295 F N 5.661 125.667 119.950 0.093 0.000 2.332 295 F HA 0.548 5.074 4.527 -0.000 0.000 0.368 295 F C 0.260 176.160 175.800 0.166 0.000 1.110 295 F CA -0.957 57.112 58.000 0.116 0.000 1.087 295 F CB 0.626 39.694 39.000 0.114 0.000 1.235 295 F HN 0.517 nan 8.300 nan 0.000 0.470 296 R N 3.222 124.053 120.500 0.551 0.000 2.347 296 R HA 0.124 4.464 4.340 -0.000 0.000 0.304 296 R C 0.944 177.501 176.300 0.428 0.000 1.072 296 R CA 0.214 56.533 56.100 0.365 0.000 0.980 296 R CB 1.015 31.502 30.300 0.312 0.000 0.986 296 R HN 0.691 nan 8.270 nan 0.000 0.448 297 T N -1.771 112.946 114.554 0.273 0.000 3.069 297 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 297 T C 0.921 175.787 174.700 0.276 0.000 1.053 297 T CA -0.229 62.027 62.100 0.260 0.000 0.964 297 T CB 0.226 69.184 68.868 0.150 0.000 1.005 297 T HN 0.389 nan 8.240 nan 0.000 0.532 298 E N 1.760 122.149 120.200 0.316 0.000 2.209 298 E HA -0.051 4.298 4.350 -0.000 0.000 0.196 298 E C 1.348 178.128 176.600 0.299 0.000 0.993 298 E CA 1.116 57.692 56.400 0.293 0.000 0.819 298 E CB -0.823 29.011 29.700 0.222 0.000 0.745 298 E HN 0.895 nan 8.360 nan 0.000 0.477 299 F N -0.735 119.343 119.950 0.213 0.000 2.269 299 F HA -0.077 4.450 4.527 -0.000 0.000 0.301 299 F C 1.573 177.442 175.800 0.116 0.000 1.082 299 F CA 0.774 58.870 58.000 0.160 0.000 1.360 299 F CB -0.496 38.601 39.000 0.161 0.000 1.041 299 F HN -0.065 nan 8.300 nan 0.000 0.512 300 L N -1.301 119.466 121.223 -0.760 0.000 2.395 300 L HA 0.006 4.346 4.340 -0.000 0.000 0.218 300 L C 0.288 176.865 176.870 -0.489 0.000 1.130 300 L CA 0.366 54.746 54.840 -0.767 0.000 0.826 300 L CB -0.499 40.971 42.059 -0.982 0.000 0.941 300 L HN 0.158 nan 8.230 nan 0.000 0.451 304 R N -1.242 119.341 120.500 0.138 0.000 2.844 304 R HA 0.594 4.934 4.340 -0.000 0.000 0.264 304 R C -0.600 175.767 176.300 0.111 0.000 1.077 304 R CA -0.698 55.441 56.100 0.065 0.000 0.953 304 R CB 0.400 30.674 30.300 -0.043 0.000 1.272 304 R HN -0.313 nan 8.270 nan 0.000 0.447 305 N N -0.785 117.899 118.700 -0.027 0.000 2.184 305 N HA 0.137 4.877 4.740 -0.000 0.000 0.206 305 N C -0.843 174.574 175.510 -0.154 0.000 1.151 305 N CA 0.140 53.203 53.050 0.022 0.000 0.878 305 N CB 1.142 39.636 38.487 0.012 0.000 1.014 305 N HN 0.647 nan 8.380 nan 0.000 0.512 306 S N -0.979 114.331 115.700 -0.651 0.000 2.671 306 S HA 0.647 5.117 4.470 -0.000 0.000 0.277 306 S C -0.746 172.999 174.600 -1.424 0.000 1.165 306 S CA -0.965 56.796 58.200 -0.731 0.000 0.822 306 S CB 1.318 64.318 63.200 -0.333 0.000 1.150 306 S HN -0.024 nan 8.310 nan 0.000 0.479 307 L N 1.974 122.774 121.223 -0.705 0.000 2.439 307 L HA 0.511 4.851 4.340 -0.000 0.000 0.261 307 L C -2.051 174.616 176.870 -0.338 0.000 1.153 307 L CA -2.100 52.537 54.840 -0.338 0.000 0.808 307 L CB 0.491 42.605 42.059 0.092 0.000 1.126 307 L HN 0.532 nan 8.230 nan 0.000 0.460 308 P HA 0.066 nan 4.420 nan 0.000 0.271 308 P C -0.553 176.606 177.300 -0.236 0.000 1.220 308 P CA -0.391 62.478 63.100 -0.385 0.000 0.768 308 P CB 1.127 32.456 31.700 -0.617 0.000 0.848 309 S N 1.452 117.048 115.700 -0.174 0.000 2.589 309 S HA -0.005 4.465 4.470 -0.000 0.000 0.265 309 S C 1.317 175.867 174.600 -0.084 0.000 1.342 309 S CA -0.225 57.914 58.200 -0.101 0.000 1.005 309 S CB 0.658 63.812 63.200 -0.077 0.000 0.909 309 S HN 0.612 nan 8.310 nan 0.000 0.555 310 E N 0.152 120.331 120.200 -0.035 0.000 2.150 310 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 310 E C 1.660 178.275 176.600 0.026 0.000 0.985 310 E CA 1.187 57.587 56.400 -0.000 0.000 0.814 310 E CB -0.119 29.583 29.700 0.002 0.000 0.752 310 E HN 0.778 nan 8.360 nan 0.000 0.466 311 E N 0.996 121.204 120.200 0.013 0.000 2.047 311 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 311 E C 1.789 178.424 176.600 0.058 0.000 0.987 311 E CA 1.316 57.760 56.400 0.072 0.000 0.799 311 E CB -0.097 29.624 29.700 0.036 0.000 0.752 311 E HN 0.298 nan 8.360 nan 0.000 0.449 312 E N 0.007 120.181 120.200 -0.043 0.000 2.049 312 E HA -0.289 4.060 4.350 -0.000 0.000 0.198 312 E C 2.085 178.561 176.600 -0.207 0.000 1.007 312 E CA 1.587 57.920 56.400 -0.111 0.000 0.809 312 E CB -0.034 29.576 29.700 -0.150 0.000 0.749 312 E HN 0.347 nan 8.360 nan 0.000 0.450 313 Q N -0.479 119.148 119.800 -0.288 0.000 2.050 313 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 313 Q C 2.151 177.736 176.000 -0.693 0.000 0.980 313 Q CA 1.547 56.977 55.803 -0.623 0.000 0.840 313 Q CB -0.354 28.102 28.738 -0.470 0.000 0.898 313 Q HN 0.346 nan 8.270 nan 0.000 0.424 314 F N 2.361 122.123 119.950 -0.312 0.000 2.091 314 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 314 F C 1.971 177.719 175.800 -0.088 0.000 1.103 314 F CA 1.523 59.469 58.000 -0.089 0.000 1.228 314 F CB -0.071 38.926 39.000 -0.006 0.000 0.984 314 F HN -0.020 nan 8.300 nan 0.000 0.477 315 E N 0.757 120.756 120.200 -0.335 0.000 2.110 315 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 315 E C 2.465 178.903 176.600 -0.270 0.000 0.988 315 E CA 1.177 57.341 56.400 -0.393 0.000 0.804 315 E CB -0.926 28.681 29.700 -0.156 0.000 0.745 315 E HN 0.529 nan 8.360 nan 0.000 0.458 316 A N 1.017 123.720 122.820 -0.195 0.000 1.873 316 A HA -0.181 4.138 4.320 -0.000 0.000 0.215 316 A C 2.045 179.741 177.584 0.186 0.000 1.186 316 A CA 1.256 53.308 52.037 0.025 0.000 0.616 316 A CB -0.840 18.241 19.000 0.136 0.000 0.823 316 A HN 0.175 nan 8.150 nan 0.000 0.442 317 Y N 0.188 120.560 120.300 0.119 0.000 2.128 317 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 317 Y C 2.354 178.280 175.900 0.043 0.000 1.154 317 Y CA 1.280 59.481 58.100 0.169 0.000 1.149 317 Y CB -0.942 37.582 38.460 0.106 0.000 0.976 317 Y HN 0.386 nan 8.280 nan 0.000 0.505 318 K N 0.633 120.983 120.400 -0.084 0.000 2.032 318 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 318 K C 2.170 178.679 176.600 -0.151 0.000 1.048 318 K CA 1.784 57.913 56.287 -0.263 0.000 0.927 318 K CB -0.216 31.780 32.500 -0.840 0.000 0.712 318 K HN 0.416 nan 8.250 nan 0.000 0.441 319 E N 0.064 120.182 120.200 -0.135 0.000 2.049 319 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 319 E C 1.835 178.419 176.600 -0.027 0.000 1.007 319 E CA 1.981 58.334 56.400 -0.079 0.000 0.809 319 E CB 0.004 29.671 29.700 -0.055 0.000 0.749 319 E HN 0.188 nan 8.360 nan 0.000 0.450 320 V N 0.444 120.378 119.914 0.033 0.000 2.343 320 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 320 V C 2.450 178.555 176.094 0.019 0.000 1.051 320 V CA 1.477 63.772 62.300 -0.008 0.000 1.036 320 V CB -0.295 31.502 31.823 -0.042 0.000 0.654 320 V HN 0.225 nan 8.190 nan 0.000 0.451 321 V N -0.076 119.887 119.914 0.082 0.000 2.343 321 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 321 V C 2.406 178.536 176.094 0.060 0.000 1.051 321 V CA 2.099 64.454 62.300 0.091 0.000 1.036 321 V CB -0.622 31.289 31.823 0.147 0.000 0.654 321 V HN 0.624 nan 8.190 nan 0.000 0.451 322 E N -0.228 119.993 120.200 0.034 0.000 2.072 322 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 322 E C 1.163 177.767 176.600 0.007 0.000 0.982 322 E CA 0.554 56.971 56.400 0.028 0.000 0.803 322 E CB 0.031 29.728 29.700 -0.005 0.000 0.755 322 E HN 0.577 nan 8.360 nan 0.000 0.453 326 G N 0.112 108.922 108.800 0.017 0.000 2.195 326 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 326 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 326 G C 0.607 175.505 174.900 -0.003 0.000 0.984 326 G CA 0.304 45.411 45.100 0.011 0.000 0.633 326 G HN 0.775 nan 8.290 nan 0.000 0.525 327 R N 1.712 122.206 120.500 -0.011 0.000 2.539 327 R HA 0.412 4.752 4.340 -0.000 0.000 0.275 327 R C -2.125 174.162 176.300 -0.022 0.000 1.077 327 R CA -1.218 54.866 56.100 -0.026 0.000 1.097 327 R CB 0.476 30.757 30.300 -0.031 0.000 1.018 327 R HN 0.174 nan 8.270 nan 0.000 0.483 328 P HA -0.008 nan 4.420 nan 0.000 0.268 328 P C -0.707 176.583 177.300 -0.017 0.000 1.204 328 P CA 0.086 63.163 63.100 -0.039 0.000 0.768 328 P CB 0.761 32.404 31.700 -0.095 0.000 0.842 329 V N 4.289 124.214 119.914 0.019 0.000 2.350 329 V HA 0.196 4.315 4.120 -0.000 0.000 0.285 329 V C 0.472 176.613 176.094 0.079 0.000 1.014 329 V CA -0.186 62.150 62.300 0.060 0.000 0.831 329 V CB 1.425 33.309 31.823 0.102 0.000 1.000 329 V HN 0.483 nan 8.190 nan 0.000 0.433 330 T N 6.986 121.590 114.554 0.083 0.000 2.762 330 T HA 0.525 4.875 4.350 -0.000 0.000 0.303 330 T C 0.038 174.835 174.700 0.161 0.000 0.977 330 T CA 0.055 62.211 62.100 0.094 0.000 0.961 330 T CB 0.001 68.910 68.868 0.069 0.000 0.944 330 T HN 0.377 nan 8.240 nan 0.000 0.481 331 I N 3.554 124.190 120.570 0.110 0.000 2.315 331 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 331 I C 0.731 176.863 176.117 0.026 0.000 1.006 331 I CA -0.699 60.623 61.300 0.037 0.000 1.265 331 I CB 0.952 38.843 38.000 -0.182 0.000 1.387 331 I HN 0.303 nan 8.210 nan 0.000 0.475 332 R N 5.224 125.762 120.500 0.063 0.000 2.254 332 R HA 0.321 4.661 4.340 -0.000 0.000 0.318 332 R C 0.115 176.454 176.300 0.065 0.000 1.031 332 R CA -0.438 55.714 56.100 0.086 0.000 0.905 332 R CB 1.033 31.407 30.300 0.123 0.000 1.050 332 R HN 0.792 nan 8.270 nan 0.000 0.456 333 T N 1.631 116.255 114.554 0.116 0.000 2.748 333 T HA 0.055 4.404 4.350 -0.000 0.000 0.304 333 T C 0.553 175.295 174.700 0.070 0.000 1.041 333 T CA -0.880 61.311 62.100 0.153 0.000 1.033 333 T CB 0.471 69.552 68.868 0.356 0.000 0.995 333 T HN 0.471 nan 8.240 nan 0.000 0.536 334 L N 1.627 122.857 121.223 0.011 0.000 2.720 334 L HA 0.087 4.427 4.340 -0.000 0.000 0.289 334 L C 0.298 177.081 176.870 -0.145 0.000 1.232 334 L CA 0.868 55.600 54.840 -0.178 0.000 0.915 334 L CB -0.494 41.317 42.059 -0.414 0.000 1.184 334 L HN 0.899 nan 8.230 nan 0.000 0.491 335 D N 4.204 124.542 120.400 -0.103 0.000 2.938 335 D HA 0.332 4.971 4.640 -0.000 0.000 0.369 335 D C -0.838 175.434 176.300 -0.046 0.000 1.301 335 D CA -0.250 53.715 54.000 -0.059 0.000 0.805 335 D CB -0.148 40.661 40.800 0.015 0.000 1.161 335 D HN 0.354 nan 8.370 nan 0.000 0.474 336 I N -2.588 117.923 120.570 -0.099 0.000 3.279 336 I HA 0.994 5.164 4.170 -0.000 0.000 0.315 336 I C 0.141 176.196 176.117 -0.104 0.000 1.187 336 I CA -1.453 59.811 61.300 -0.059 0.000 0.953 336 I CB 1.535 39.521 38.000 -0.023 0.000 1.279 336 I HN -0.058 nan 8.210 nan 0.000 0.465 337 G N -0.766 108.003 108.800 -0.051 0.000 2.684 337 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 337 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 337 G C 0.440 175.341 174.900 0.001 0.000 1.425 337 G CA -0.295 44.771 45.100 -0.057 0.000 0.822 337 G HN 1.259 nan 8.290 nan 0.000 0.482 338 G N 0.400 109.218 108.800 0.031 0.000 4.388 338 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.225 338 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.225 338 G C 1.290 176.207 174.900 0.029 0.000 1.030 338 G CA 2.253 47.377 45.100 0.038 0.000 0.629 338 G HN 0.914 nan 8.290 nan 0.000 0.800 339 D N 0.459 120.884 120.400 0.040 0.000 2.077 339 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 339 D C 0.729 177.048 176.300 0.033 0.000 0.983 339 D CA 0.594 54.620 54.000 0.044 0.000 0.841 339 D CB -0.420 40.421 40.800 0.068 0.000 0.992 339 D HN 0.019 nan 8.370 nan 0.000 0.450 340 K N 2.342 122.762 120.400 0.034 0.000 2.253 340 K HA 0.063 4.382 4.320 -0.000 0.000 0.273 340 K C -0.441 176.169 176.600 0.018 0.000 1.118 340 K CA 0.200 56.507 56.287 0.034 0.000 1.100 340 K CB -0.434 32.092 32.500 0.043 0.000 0.932 340 K HN 0.303 nan 8.250 nan 0.000 0.433 341 E N 3.290 123.504 120.200 0.022 0.000 2.463 341 E HA -0.054 4.296 4.350 -0.000 0.000 0.248 341 E C -0.394 176.209 176.600 0.005 0.000 1.106 341 E CA 0.049 56.456 56.400 0.011 0.000 0.946 341 E CB 0.268 29.982 29.700 0.022 0.000 0.971 341 E HN 0.091 nan 8.360 nan 0.000 0.478 342 L N 6.185 127.375 121.223 -0.055 0.000 2.324 342 L HA 0.216 4.556 4.340 -0.000 0.000 0.274 342 L C -1.618 175.161 176.870 -0.152 0.000 1.012 342 L CA -2.368 52.394 54.840 -0.130 0.000 0.859 342 L CB 0.816 42.660 42.059 -0.358 0.000 1.224 342 L HN 0.248 nan 8.230 nan 0.000 0.429 343 P HA -0.272 nan 4.420 nan 0.000 0.216 343 P C 1.497 178.816 177.300 0.031 0.000 1.167 343 P CA 1.960 65.091 63.100 0.051 0.000 0.933 343 P CB -0.148 31.633 31.700 0.135 0.000 0.793 344 Y N -1.760 118.565 120.300 0.042 0.000 2.716 344 Y HA 0.064 4.614 4.550 -0.000 0.000 0.302 344 Y C 1.645 177.577 175.900 0.054 0.000 1.160 344 Y CA 0.449 58.575 58.100 0.043 0.000 1.362 344 Y CB -1.389 37.096 38.460 0.042 0.000 0.988 344 Y HN -0.083 nan 8.280 nan 0.000 0.546 345 L N 0.432 121.376 121.223 -0.465 0.000 2.607 345 L HA 0.073 4.413 4.340 -0.000 0.000 0.228 345 L C 0.643 177.456 176.870 -0.096 0.000 1.123 345 L CA 0.051 54.716 54.840 -0.292 0.000 0.890 345 L CB -0.405 41.422 42.059 -0.387 0.000 1.103 345 L HN 0.268 nan 8.230 nan 0.000 0.468 349 K N 1.680 122.067 120.400 -0.022 0.000 2.297 349 K HA 0.548 4.868 4.320 -0.000 0.000 0.286 349 K C -0.381 176.217 176.600 -0.004 0.000 1.053 349 K CA -0.364 55.919 56.287 -0.007 0.000 0.940 349 K CB 1.669 34.163 32.500 -0.010 0.000 1.019 349 K HN 0.413 nan 8.250 nan 0.000 0.475 353 P HA -0.109 nan 4.420 nan 0.000 0.216 353 P C 1.375 178.789 177.300 0.190 0.000 1.150 353 P CA 0.817 63.995 63.100 0.130 0.000 0.843 353 P CB 0.120 31.892 31.700 0.119 0.000 0.787 354 F N -0.473 119.519 119.950 0.071 0.000 2.408 354 F HA -0.013 4.514 4.527 -0.000 0.000 0.300 354 F C 1.447 177.367 175.800 0.199 0.000 1.090 354 F CA 1.095 59.172 58.000 0.128 0.000 1.427 354 F CB -0.324 38.738 39.000 0.102 0.000 1.070 354 F HN -0.189 nan 8.300 nan 0.000 0.549 355 L N -1.016 120.295 121.223 0.147 0.000 3.110 355 L HA 0.370 4.710 4.340 -0.000 0.000 0.266 355 L C 1.002 177.861 176.870 -0.018 0.000 1.257 355 L CA -0.116 54.733 54.840 0.015 0.000 1.038 355 L CB -0.169 41.926 42.059 0.061 0.000 1.395 355 L HN 0.078 nan 8.230 nan 0.000 0.566 356 G N -1.272 107.530 108.800 0.002 0.000 3.175 356 G HA2 0.107 4.067 3.960 -0.000 0.000 0.153 356 G HA3 0.107 4.067 3.960 -0.000 0.000 0.153 356 G C -1.432 173.494 174.900 0.043 0.000 1.216 356 G CA -0.315 44.806 45.100 0.035 0.000 0.943 356 G HN -0.034 nan 8.290 nan 0.000 0.611 357 Y N 2.522 122.785 120.300 -0.061 0.000 2.691 357 Y HA 0.531 5.081 4.550 -0.000 0.000 0.338 357 Y C 0.699 176.548 175.900 -0.085 0.000 1.148 357 Y CA -0.799 57.254 58.100 -0.078 0.000 1.430 357 Y CB -0.598 37.823 38.460 -0.065 0.000 1.303 357 Y HN 0.489 nan 8.280 nan 0.000 0.499 358 R N 3.569 123.899 120.500 -0.283 0.000 2.710 358 R HA 0.843 5.182 4.340 -0.000 0.000 0.270 358 R C -0.123 175.999 176.300 -0.296 0.000 1.021 358 R CA -0.382 55.559 56.100 -0.266 0.000 0.889 358 R CB 0.794 31.017 30.300 -0.128 0.000 1.243 358 R HN 0.707 nan 8.270 nan 0.000 0.464 359 A N 1.084 123.741 122.820 -0.270 0.000 5.479 359 A HA -0.336 3.984 4.320 -0.000 0.000 0.301 359 A C 1.042 178.427 177.584 -0.333 0.000 1.961 359 A CA 0.997 52.885 52.037 -0.247 0.000 0.716 359 A CB -1.792 17.107 19.000 -0.169 0.000 1.266 359 A HN 0.955 nan 8.150 nan 0.000 0.372 360 I N 1.316 121.701 120.570 -0.309 0.000 2.423 360 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 360 I C 2.483 178.338 176.117 -0.437 0.000 1.151 360 I CA 2.425 63.469 61.300 -0.426 0.000 1.421 360 I CB -0.488 37.310 38.000 -0.336 0.000 1.079 360 I HN 0.512 nan 8.210 nan 0.000 0.431 361 R N -0.815 119.468 120.500 -0.362 0.000 2.073 361 R HA -0.118 4.222 4.340 -0.000 0.000 0.229 361 R C 2.118 178.130 176.300 -0.481 0.000 1.120 361 R CA 1.287 57.184 56.100 -0.340 0.000 0.967 361 R CB -0.724 29.422 30.300 -0.257 0.000 0.862 361 R HN 0.276 nan 8.270 nan 0.000 0.436 362 L N 0.946 121.762 121.223 -0.678 0.000 2.046 362 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 362 L C 2.040 178.635 176.870 -0.459 0.000 1.077 362 L CA 1.563 55.907 54.840 -0.827 0.000 0.747 362 L CB -0.572 41.070 42.059 -0.694 0.000 0.896 362 L HN 0.198 nan 8.230 nan 0.000 0.432 363 C N -0.773 118.236 119.300 -0.484 0.000 2.432 363 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 363 C C 2.752 177.485 174.990 -0.428 0.000 1.249 363 C CA 0.699 59.400 59.018 -0.529 0.000 1.725 363 C CB -1.046 26.046 27.740 -1.081 0.000 2.028 363 C HN 0.551 nan 8.230 nan 0.000 0.477 364 L N 0.618 121.573 121.223 -0.446 0.000 2.187 364 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 364 L C 1.971 178.784 176.870 -0.096 0.000 1.100 364 L CA 1.861 56.564 54.840 -0.229 0.000 0.765 364 L CB -0.581 41.346 42.059 -0.220 0.000 0.904 364 L HN 0.410 nan 8.230 nan 0.000 0.437 365 D N -0.833 119.514 120.400 -0.088 0.000 2.367 365 D HA -0.036 4.604 4.640 -0.000 0.000 0.207 365 D C 0.872 177.197 176.300 0.042 0.000 1.034 365 D CA 0.269 54.283 54.000 0.023 0.000 0.861 365 D CB 0.458 41.355 40.800 0.162 0.000 0.943 365 D HN -0.097 nan 8.370 nan 0.000 0.515 366 R N 0.577 121.077 120.500 -0.000 0.000 2.748 366 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 366 R C -2.039 174.301 176.300 0.067 0.000 1.507 366 R CA -1.464 54.658 56.100 0.037 0.000 1.666 366 R CB 0.905 31.221 30.300 0.028 0.000 1.237 366 R HN 0.215 nan 8.270 nan 0.000 0.633 367 P HA -0.188 nan 4.420 nan 0.000 0.221 367 P C 0.740 178.119 177.300 0.131 0.000 1.145 367 P CA 1.149 64.335 63.100 0.143 0.000 0.795 367 P CB 0.261 32.021 31.700 0.099 0.000 0.775 368 D N -0.183 120.275 120.400 0.098 0.000 2.182 368 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 368 D C 1.760 178.132 176.300 0.119 0.000 0.986 368 D CA 0.988 55.042 54.000 0.090 0.000 0.847 368 D CB -0.550 40.295 40.800 0.075 0.000 0.942 368 D HN 0.118 nan 8.370 nan 0.000 0.467 369 I N 0.007 120.667 120.570 0.149 0.000 2.296 369 I HA -0.113 4.056 4.170 -0.000 0.000 0.242 369 I C 2.376 178.648 176.117 0.259 0.000 1.087 369 I CA 0.269 61.686 61.300 0.195 0.000 1.393 369 I CB -1.208 36.884 38.000 0.154 0.000 1.093 369 I HN -0.089 nan 8.210 nan 0.000 0.421 370 F N 2.600 122.570 119.950 0.034 0.000 2.091 370 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 370 F C 2.475 178.300 175.800 0.042 0.000 1.103 370 F CA 1.751 59.764 58.000 0.021 0.000 1.228 370 F CB -0.521 38.463 39.000 -0.026 0.000 0.984 370 F HN 0.040 nan 8.300 nan 0.000 0.477 371 K N -0.802 119.636 120.400 0.065 0.000 2.026 371 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 371 K C 1.927 178.518 176.600 -0.014 0.000 1.048 371 K CA 2.102 58.355 56.287 -0.056 0.000 0.929 371 K CB -0.710 31.777 32.500 -0.023 0.000 0.713 371 K HN 0.209 nan 8.250 nan 0.000 0.439 372 T N 1.340 115.925 114.554 0.052 0.000 2.665 372 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 372 T C 1.935 176.693 174.700 0.098 0.000 1.035 372 T CA 1.801 63.940 62.100 0.064 0.000 1.151 372 T CB -0.250 68.668 68.868 0.083 0.000 0.862 372 T HN 0.368 nan 8.240 nan 0.000 0.438 373 Q N 0.428 120.321 119.800 0.153 0.000 2.046 373 Q HA -0.038 4.301 4.340 -0.000 0.000 0.200 373 Q C 2.331 178.411 176.000 0.133 0.000 0.975 373 Q CA 1.139 57.075 55.803 0.222 0.000 0.836 373 Q CB -0.303 28.626 28.738 0.318 0.000 0.896 373 Q HN 0.511 nan 8.270 nan 0.000 0.428 374 L N 0.103 121.314 121.223 -0.020 0.000 2.083 374 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 374 L C 2.711 179.553 176.870 -0.047 0.000 1.083 374 L CA 1.230 56.005 54.840 -0.109 0.000 0.752 374 L CB -0.430 41.440 42.059 -0.316 0.000 0.899 374 L HN 0.197 nan 8.230 nan 0.000 0.433 375 R N 0.079 120.563 120.500 -0.027 0.000 2.073 375 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 375 R C 2.497 178.846 176.300 0.081 0.000 1.134 375 R CA 1.419 57.511 56.100 -0.012 0.000 0.952 375 R CB -0.561 29.728 30.300 -0.018 0.000 0.850 375 R HN 0.365 nan 8.270 nan 0.000 0.433 376 A N 1.332 124.255 122.820 0.171 0.000 1.883 376 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 376 A C 2.178 180.051 177.584 0.482 0.000 1.186 376 A CA 1.339 53.591 52.037 0.358 0.000 0.624 376 A CB -0.544 18.703 19.000 0.412 0.000 0.822 376 A HN 0.190 nan 8.150 nan 0.000 0.444 377 I N -0.485 120.265 120.570 0.299 0.000 2.142 377 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 377 I C 2.463 178.679 176.117 0.164 0.000 1.078 377 I CA 1.261 62.624 61.300 0.106 0.000 1.343 377 I CB -0.437 37.502 38.000 -0.103 0.000 1.046 377 I HN 0.297 nan 8.210 nan 0.000 0.405 378 L N 0.251 121.540 121.223 0.109 0.000 2.013 378 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 378 L C 2.802 179.819 176.870 0.244 0.000 1.073 378 L CA 1.601 56.511 54.840 0.117 0.000 0.753 378 L CB -0.595 41.432 42.059 -0.054 0.000 0.890 378 L HN 0.182 nan 8.230 nan 0.000 0.432 379 R N -0.386 120.268 120.500 0.257 0.000 2.120 379 R HA -0.140 4.199 4.340 -0.000 0.000 0.234 379 R C 2.301 178.975 176.300 0.624 0.000 1.123 379 R CA 1.268 57.558 56.100 0.318 0.000 0.975 379 R CB -0.422 29.918 30.300 0.067 0.000 0.866 379 R HN 0.380 nan 8.270 nan 0.000 0.446 380 A N 0.829 124.031 122.820 0.637 0.000 2.066 380 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 380 A C 2.056 179.910 177.584 0.451 0.000 1.157 380 A CA 1.319 53.716 52.037 0.600 0.000 0.670 380 A CB -0.283 18.971 19.000 0.425 0.000 0.804 380 A HN 0.392 nan 8.150 nan 0.000 0.453 381 S N -0.211 115.680 115.700 0.318 0.000 2.547 381 S HA 0.176 4.646 4.470 -0.000 0.000 0.235 381 S C 1.710 176.402 174.600 0.153 0.000 0.980 381 S CA 0.898 59.226 58.200 0.213 0.000 0.941 381 S CB -0.344 62.963 63.200 0.178 0.000 0.763 381 S HN 0.750 nan 8.310 nan 0.000 0.532 382 A N 0.280 123.180 122.820 0.133 0.000 2.119 382 A HA 0.229 4.549 4.320 -0.000 0.000 0.216 382 A C 1.346 178.783 177.584 -0.245 0.000 1.152 382 A CA 0.462 52.420 52.037 -0.130 0.000 0.708 382 A CB -0.641 18.174 19.000 -0.308 0.000 0.805 382 A HN 0.672 nan 8.150 nan 0.000 0.460 383 Y N -0.927 119.444 120.300 0.119 0.000 2.468 383 Y HA 0.436 4.986 4.550 -0.000 0.000 0.268 383 Y C 1.383 177.320 175.900 0.062 0.000 1.177 383 Y CA 0.175 58.328 58.100 0.088 0.000 1.265 383 Y CB 0.352 38.868 38.460 0.093 0.000 1.103 383 Y HN 0.398 nan 8.280 nan 0.000 0.522 384 G N -0.286 108.609 108.800 0.159 0.000 2.392 384 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.260 384 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.260 384 G C -1.772 173.176 174.900 0.080 0.000 1.226 384 G CA -0.990 44.175 45.100 0.107 0.000 0.913 384 G HN -0.085 nan 8.290 nan 0.000 0.483 385 N N 0.518 119.256 118.700 0.063 0.000 2.589 385 N HA 0.546 5.286 4.740 -0.000 0.000 0.232 385 N C -0.767 174.775 175.510 0.054 0.000 1.015 385 N CA -0.079 52.998 53.050 0.044 0.000 0.931 385 N CB 1.036 39.533 38.487 0.016 0.000 1.150 385 N HN 0.395 nan 8.380 nan 0.000 0.512 386 V N 2.942 122.897 119.914 0.069 0.000 2.628 386 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 386 V C -0.141 175.991 176.094 0.065 0.000 1.045 386 V CA -0.757 61.588 62.300 0.075 0.000 0.905 386 V CB 2.013 33.895 31.823 0.098 0.000 0.997 386 V HN 0.496 nan 8.190 nan 0.000 0.436 387 Q N 2.834 122.669 119.800 0.059 0.000 2.413 387 Q HA 0.716 5.056 4.340 -0.000 0.000 0.276 387 Q C -1.171 174.889 176.000 0.100 0.000 1.099 387 Q CA -0.687 55.172 55.803 0.094 0.000 0.814 387 Q CB 3.142 31.891 28.738 0.019 0.000 1.379 387 Q HN 0.600 nan 8.270 nan 0.000 0.436 394 S N 2.872 118.519 115.700 -0.089 0.000 2.506 394 S HA 0.340 4.810 4.470 -0.000 0.000 0.219 394 S C 0.376 174.939 174.600 -0.062 0.000 1.031 394 S CA 0.623 58.767 58.200 -0.093 0.000 0.911 394 S CB 0.490 63.618 63.200 -0.120 0.000 0.812 394 S HN 0.870 nan 8.310 nan 0.000 0.497 395 S N -0.649 115.021 115.700 -0.050 0.000 2.565 395 S HA 0.535 5.005 4.470 -0.000 0.000 0.269 395 S C 0.238 174.823 174.600 -0.025 0.000 1.153 395 S CA -0.112 58.068 58.200 -0.034 0.000 0.835 395 S CB 1.124 64.298 63.200 -0.043 0.000 1.122 395 S HN 0.313 nan 8.310 nan 0.000 0.462 396 V N 1.212 121.118 119.914 -0.013 0.000 2.594 396 V HA -0.120 4.000 4.120 -0.000 0.000 0.253 396 V C 2.042 178.123 176.094 -0.022 0.000 1.069 396 V CA 2.502 64.796 62.300 -0.010 0.000 1.082 396 V CB -1.070 30.751 31.823 -0.002 0.000 0.680 396 V HN 0.933 nan 8.190 nan 0.000 0.469 397 E N 0.218 120.400 120.200 -0.029 0.000 2.110 397 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 397 E C 2.138 178.707 176.600 -0.050 0.000 0.988 397 E CA 1.797 58.176 56.400 -0.035 0.000 0.804 397 E CB -0.188 29.491 29.700 -0.035 0.000 0.745 397 E HN 0.740 nan 8.360 nan 0.000 0.458 398 E N -0.045 120.116 120.200 -0.064 0.000 2.106 398 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 398 E C 2.033 178.564 176.600 -0.115 0.000 0.984 398 E CA 0.932 57.273 56.400 -0.099 0.000 0.806 398 E CB 0.068 29.700 29.700 -0.112 0.000 0.750 398 E HN 0.071 nan 8.360 nan 0.000 0.458 399 V N 1.299 121.174 119.914 -0.065 0.000 2.407 399 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 399 V C 2.183 178.264 176.094 -0.022 0.000 1.055 399 V CA 1.740 64.025 62.300 -0.025 0.000 1.049 399 V CB -0.432 31.404 31.823 0.022 0.000 0.662 399 V HN 0.185 nan 8.190 nan 0.000 0.455 400 R N -0.103 120.381 120.500 -0.026 0.000 2.075 400 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 400 R C 2.423 178.707 176.300 -0.027 0.000 1.126 400 R CA 1.135 57.225 56.100 -0.017 0.000 0.963 400 R CB -0.314 29.976 30.300 -0.016 0.000 0.858 400 R HN 0.325 nan 8.270 nan 0.000 0.435 401 K N 0.822 121.193 120.400 -0.048 0.000 2.032 401 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 401 K C 1.965 178.541 176.600 -0.040 0.000 1.048 401 K CA 1.759 58.017 56.287 -0.047 0.000 0.927 401 K CB -0.647 31.815 32.500 -0.062 0.000 0.712 401 K HN 0.183 nan 8.250 nan 0.000 0.441 402 A N 1.425 124.179 122.820 -0.110 0.000 1.877 402 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 402 A C 1.903 179.468 177.584 -0.031 0.000 1.186 402 A CA 1.800 53.770 52.037 -0.113 0.000 0.620 402 A CB -0.617 17.941 19.000 -0.737 0.000 0.822 402 A HN 0.274 nan 8.150 nan 0.000 0.443 403 N N 0.546 119.254 118.700 0.012 0.000 2.205 403 N HA -0.147 4.592 4.740 -0.000 0.000 0.186 403 N C 2.034 177.555 175.510 0.018 0.000 1.015 403 N CA 1.752 54.849 53.050 0.079 0.000 0.862 403 N CB -0.421 38.119 38.487 0.087 0.000 0.986 403 N HN 0.666 nan 8.380 nan 0.000 0.429 404 S N 0.127 115.828 115.700 0.002 0.000 2.406 404 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 404 S C 2.011 176.598 174.600 -0.021 0.000 1.020 404 S CA 0.427 58.622 58.200 -0.007 0.000 0.965 404 S CB -0.398 62.799 63.200 -0.006 0.000 0.798 404 S HN 0.256 nan 8.310 nan 0.000 0.488 405 I N 0.752 121.310 120.570 -0.021 0.000 2.353 405 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 405 I C 2.454 178.489 176.117 -0.137 0.000 1.119 405 I CA 0.685 61.950 61.300 -0.058 0.000 1.417 405 I CB -0.378 37.617 38.000 -0.009 0.000 1.078 405 I HN 0.288 nan 8.210 nan 0.000 0.421 406 L N 0.996 122.135 121.223 -0.139 0.000 2.012 406 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 406 L C 2.486 179.281 176.870 -0.125 0.000 1.073 406 L CA 1.991 56.744 54.840 -0.146 0.000 0.748 406 L CB -0.661 41.376 42.059 -0.036 0.000 0.891 406 L HN 0.159 nan 8.230 nan 0.000 0.431 407 E N -0.326 119.830 120.200 -0.074 0.000 2.106 407 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 407 E C 2.057 178.614 176.600 -0.071 0.000 0.984 407 E CA 1.317 57.681 56.400 -0.061 0.000 0.806 407 E CB -0.218 29.467 29.700 -0.024 0.000 0.750 407 E HN 0.720 nan 8.360 nan 0.000 0.458 408 E N 0.825 120.984 120.200 -0.068 0.000 2.110 408 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 408 E C 2.040 178.589 176.600 -0.084 0.000 0.988 408 E CA 0.915 57.279 56.400 -0.060 0.000 0.804 408 E CB 0.243 29.914 29.700 -0.047 0.000 0.745 408 E HN 0.004 nan 8.360 nan 0.000 0.458 409 V N 1.158 120.996 119.914 -0.126 0.000 2.379 409 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 409 V C 2.271 178.243 176.094 -0.203 0.000 1.044 409 V CA 1.810 64.019 62.300 -0.152 0.000 1.036 409 V CB -0.342 31.371 31.823 -0.183 0.000 0.664 409 V HN 0.208 nan 8.190 nan 0.000 0.453 410 K N 0.281 120.514 120.400 -0.280 0.000 2.057 410 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 410 K C 2.265 178.774 176.600 -0.151 0.000 1.049 410 K CA 1.525 57.540 56.287 -0.453 0.000 0.931 410 K CB -0.389 31.870 32.500 -0.401 0.000 0.714 410 K HN 0.471 nan 8.250 nan 0.000 0.440 411 A N 1.434 124.212 122.820 -0.070 0.000 1.930 411 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 411 A C 1.854 179.436 177.584 -0.004 0.000 1.175 411 A CA 1.402 53.437 52.037 -0.004 0.000 0.627 411 A CB -0.320 18.677 19.000 -0.005 0.000 0.815 411 A HN 0.291 nan 8.150 nan 0.000 0.443 412 E N 0.076 120.255 120.200 -0.033 0.000 2.031 412 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 412 E C 1.935 178.532 176.600 -0.005 0.000 0.994 412 E CA 1.322 57.709 56.400 -0.022 0.000 0.800 412 E CB -0.365 29.312 29.700 -0.037 0.000 0.752 412 E HN 0.615 nan 8.360 nan 0.000 0.447 413 L N 1.322 122.535 121.223 -0.018 0.000 2.043 413 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 413 L C 2.086 179.020 176.870 0.107 0.000 1.075 413 L CA 1.031 55.895 54.840 0.041 0.000 0.752 413 L CB -0.552 41.536 42.059 0.049 0.000 0.891 413 L HN 0.117 nan 8.230 nan 0.000 0.432 414 D N 0.164 120.651 120.400 0.145 0.000 2.104 414 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 414 D C 2.220 178.557 176.300 0.061 0.000 0.994 414 D CA 1.323 55.401 54.000 0.131 0.000 0.830 414 D CB -0.250 40.631 40.800 0.135 0.000 0.959 414 D HN 0.391 nan 8.370 nan 0.000 0.452 415 R N 1.086 121.610 120.500 0.040 0.000 2.316 415 R HA -0.028 4.312 4.340 -0.000 0.000 0.202 415 R C 0.754 177.064 176.300 0.017 0.000 1.029 415 R CA 0.878 56.991 56.100 0.022 0.000 1.018 415 R CB -0.216 30.092 30.300 0.013 0.000 0.888 415 R HN 0.213 nan 8.270 nan 0.000 0.471 416 E N 0.060 120.273 120.200 0.021 0.000 2.498 416 E HA 0.145 4.495 4.350 -0.000 0.000 0.203 416 E C 0.467 177.076 176.600 0.015 0.000 1.013 416 E CA 0.218 56.626 56.400 0.013 0.000 0.927 416 E CB 0.810 30.515 29.700 0.007 0.000 1.012 416 E HN 0.553 nan 8.360 nan 0.000 0.482 417 G N 1.860 110.675 108.800 0.024 0.000 2.203 417 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 417 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 417 G C 0.335 175.244 174.900 0.015 0.000 1.012 417 G CA 0.360 45.469 45.100 0.015 0.000 0.749 417 G HN 0.176 nan 8.290 nan 0.000 0.512 418 V N 0.275 120.211 119.914 0.038 0.000 2.498 418 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 418 V C 0.740 176.882 176.094 0.080 0.000 1.048 418 V CA -0.684 61.641 62.300 0.041 0.000 0.967 418 V CB 1.520 33.364 31.823 0.035 0.000 0.988 418 V HN 0.238 nan 8.190 nan 0.000 0.473 419 K N 4.395 124.808 120.400 0.022 0.000 2.237 419 K HA 0.506 4.826 4.320 -0.000 0.000 0.270 419 K C -0.600 176.047 176.600 0.078 0.000 1.015 419 K CA 0.022 56.284 56.287 -0.042 0.000 0.949 419 K CB 0.576 33.010 32.500 -0.110 0.000 0.976 419 K HN 0.697 nan 8.250 nan 0.000 0.472 420 Y N -2.380 117.909 120.300 -0.018 0.000 2.670 420 Y HA 0.384 4.933 4.550 -0.000 0.000 0.334 420 Y C -0.917 174.982 175.900 -0.001 0.000 1.185 420 Y CA -1.728 56.376 58.100 0.007 0.000 1.053 420 Y CB 0.890 39.362 38.460 0.019 0.000 1.298 420 Y HN 0.434 nan 8.280 nan 0.000 0.459 421 D N 1.670 122.154 120.400 0.139 0.000 2.359 421 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 421 D C 0.240 176.597 176.300 0.095 0.000 1.264 421 D CA -0.012 54.014 54.000 0.044 0.000 0.911 421 D CB 1.050 41.899 40.800 0.082 0.000 1.056 421 D HN 0.670 nan 8.370 nan 0.000 0.499 422 K N 2.264 122.616 120.400 -0.079 0.000 2.442 422 K HA -0.067 4.253 4.320 -0.000 0.000 0.198 422 K C 0.539 177.189 176.600 0.084 0.000 1.044 422 K CA 0.703 57.001 56.287 0.020 0.000 0.948 422 K CB 0.437 32.871 32.500 -0.109 0.000 0.762 422 K HN 0.440 nan 8.250 nan 0.000 0.472 423 E N 0.689 120.924 120.200 0.059 0.000 2.501 423 E HA 0.104 4.454 4.350 -0.000 0.000 0.200 423 E C 0.199 176.844 176.600 0.075 0.000 1.016 423 E CA -0.241 56.193 56.400 0.057 0.000 0.921 423 E CB 0.175 29.895 29.700 0.034 0.000 1.034 423 E HN 0.299 nan 8.360 nan 0.000 0.468 424 I N 2.518 123.147 120.570 0.099 0.000 2.821 424 I HA -0.132 4.038 4.170 -0.000 0.000 0.294 424 I C 0.160 176.330 176.117 0.088 0.000 1.210 424 I CA 0.422 61.780 61.300 0.098 0.000 1.430 424 I CB 0.383 38.452 38.000 0.114 0.000 1.356 424 I HN -0.339 nan 8.210 nan 0.000 0.563 425 K N 6.798 127.265 120.400 0.112 0.000 2.249 425 K HA 0.373 4.693 4.320 -0.000 0.000 0.280 425 K C -0.923 175.783 176.600 0.176 0.000 1.033 425 K CA -0.382 56.003 56.287 0.162 0.000 0.946 425 K CB 1.557 34.207 32.500 0.250 0.000 1.005 425 K HN 0.375 nan 8.250 nan 0.000 0.469 426 V N 1.958 121.902 119.914 0.050 0.000 2.483 426 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 426 V C 0.499 176.287 176.094 -0.511 0.000 1.027 426 V CA -0.743 61.447 62.300 -0.184 0.000 0.855 426 V CB 1.704 33.386 31.823 -0.233 0.000 0.995 426 V HN 0.932 nan 8.190 nan 0.000 0.424 427 G N 3.855 112.060 108.800 -0.991 0.000 3.176 427 G HA2 0.914 4.874 3.960 -0.000 0.000 0.272 427 G HA3 0.914 4.874 3.960 -0.000 0.000 0.272 427 G C -1.001 173.372 174.900 -0.877 0.000 1.349 427 G CA -0.562 43.599 45.100 -1.564 0.000 0.953 427 G HN 0.869 nan 8.290 nan 0.000 0.559 431 E N 4.048 124.290 120.200 0.071 0.000 2.684 431 E HA 0.399 4.749 4.350 -0.000 0.000 0.204 431 E C 0.425 177.134 176.600 0.181 0.000 0.900 431 E CA -0.409 56.072 56.400 0.137 0.000 1.481 431 E CB 0.965 30.772 29.700 0.179 0.000 1.468 431 E HN 0.529 nan 8.360 nan 0.000 0.778 432 I N 3.862 124.456 120.570 0.040 0.000 2.471 432 I HA 0.069 4.239 4.170 -0.000 0.000 0.286 432 I C -1.694 174.393 176.117 -0.050 0.000 1.079 432 I CA -2.034 59.197 61.300 -0.116 0.000 1.398 432 I CB 1.097 38.956 38.000 -0.235 0.000 1.403 432 I HN -0.065 nan 8.210 nan 0.000 0.530 433 P HA -0.217 nan 4.420 nan 0.000 0.216 433 P C 1.568 178.840 177.300 -0.048 0.000 1.150 433 P CA 1.374 64.460 63.100 -0.024 0.000 0.843 433 P CB 0.068 31.763 31.700 -0.009 0.000 0.787 434 S N -0.403 115.260 115.700 -0.062 0.000 2.400 434 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 434 S C 2.094 176.664 174.600 -0.050 0.000 1.025 434 S CA 1.290 59.456 58.200 -0.056 0.000 0.993 434 S CB -1.484 61.678 63.200 -0.064 0.000 0.808 434 S HN 0.162 nan 8.310 nan 0.000 0.478 435 A N 1.976 124.766 122.820 -0.050 0.000 1.933 435 A HA 0.287 4.607 4.320 -0.000 0.000 0.218 435 A C 2.515 180.052 177.584 -0.079 0.000 1.175 435 A CA 1.752 53.769 52.037 -0.034 0.000 0.628 435 A CB -1.355 17.639 19.000 -0.011 0.000 0.814 435 A HN 0.867 nan 8.150 nan 0.000 0.444 436 A N -0.722 122.040 122.820 -0.096 0.000 1.898 436 A HA 0.105 4.425 4.320 -0.000 0.000 0.214 436 A C 2.134 179.645 177.584 -0.122 0.000 1.183 436 A CA 1.486 53.434 52.037 -0.148 0.000 0.622 436 A CB -0.733 18.200 19.000 -0.112 0.000 0.824 436 A HN 0.381 nan 8.150 nan 0.000 0.444 437 V N 0.739 120.607 119.914 -0.078 0.000 2.626 437 V HA -0.133 3.986 4.120 -0.000 0.000 0.252 437 V C 2.070 178.133 176.094 -0.052 0.000 1.067 437 V CA 2.008 64.272 62.300 -0.059 0.000 1.081 437 V CB -1.062 30.735 31.823 -0.044 0.000 0.686 437 V HN 0.762 nan 8.190 nan 0.000 0.468 438 T N -2.241 112.285 114.554 -0.047 0.000 3.264 438 T HA 0.497 4.846 4.350 -0.000 0.000 0.257 438 T C 1.382 176.075 174.700 -0.012 0.000 0.976 438 T CA 0.462 62.547 62.100 -0.024 0.000 0.908 438 T CB 0.639 69.500 68.868 -0.011 0.000 1.082 438 T HN 0.312 nan 8.240 nan 0.000 0.567 439 A N 2.744 125.523 122.820 -0.068 0.000 2.015 439 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 439 A C 2.251 179.875 177.584 0.067 0.000 1.163 439 A CA 1.405 53.383 52.037 -0.097 0.000 0.646 439 A CB -0.444 18.327 19.000 -0.381 0.000 0.806 439 A HN 0.722 nan 8.150 nan 0.000 0.448 440 D N 0.343 120.758 120.400 0.025 0.000 2.178 440 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 440 D C 1.757 178.098 176.300 0.068 0.000 0.974 440 D CA 1.169 55.201 54.000 0.053 0.000 0.841 440 D CB -0.504 40.309 40.800 0.022 0.000 0.953 440 D HN 0.522 nan 8.370 nan 0.000 0.478 441 I N 0.239 120.841 120.570 0.054 0.000 2.235 441 I HA -0.153 4.017 4.170 -0.000 0.000 0.241 441 I C 2.650 178.802 176.117 0.058 0.000 1.085 441 I CA 0.404 61.728 61.300 0.041 0.000 1.378 441 I CB -0.117 37.897 38.000 0.023 0.000 1.076 441 I HN -0.102 nan 8.210 nan 0.000 0.415 442 L N 0.685 121.967 121.223 0.099 0.000 2.079 442 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 442 L C 2.727 179.643 176.870 0.076 0.000 1.081 442 L CA 1.396 56.309 54.840 0.121 0.000 0.752 442 L CB -0.692 41.519 42.059 0.253 0.000 0.896 442 L HN 0.262 nan 8.230 nan 0.000 0.433 443 A N -0.248 122.691 122.820 0.199 0.000 2.067 443 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 443 A C 2.240 179.812 177.584 -0.020 0.000 1.158 443 A CA 1.335 53.424 52.037 0.087 0.000 0.661 443 A CB -0.296 18.861 19.000 0.262 0.000 0.801 443 A HN 0.359 nan 8.150 nan 0.000 0.452 444 K N -0.483 119.920 120.400 0.005 0.000 2.365 444 K HA -0.055 4.264 4.320 -0.000 0.000 0.199 444 K C 0.849 177.426 176.600 -0.038 0.000 1.045 444 K CA 1.287 57.569 56.287 -0.008 0.000 0.962 444 K CB 0.030 32.534 32.500 0.007 0.000 0.759 444 K HN 0.606 nan 8.250 nan 0.000 0.469 445 E N 0.414 120.575 120.200 -0.064 0.000 2.601 445 E HA 0.026 4.376 4.350 -0.000 0.000 0.219 445 E C -0.267 176.254 176.600 -0.132 0.000 0.964 445 E CA -0.164 56.192 56.400 -0.073 0.000 1.050 445 E CB 1.242 30.918 29.700 -0.040 0.000 1.068 445 E HN 0.040 nan 8.360 nan 0.000 0.496 446 V N -2.019 117.750 119.914 -0.242 0.000 2.919 446 V HA 0.356 4.475 4.120 -0.000 0.000 0.316 446 V C 0.293 176.161 176.094 -0.377 0.000 1.077 446 V CA -0.750 61.323 62.300 -0.380 0.000 0.977 446 V CB 2.106 33.566 31.823 -0.603 0.000 1.039 446 V HN -0.164 nan 8.190 nan 0.000 0.441 447 D N 1.275 121.451 120.400 -0.373 0.000 2.289 447 D HA 0.201 4.841 4.640 -0.000 0.000 0.207 447 D C 0.117 176.275 176.300 -0.236 0.000 0.966 447 D CA 1.717 55.610 54.000 -0.179 0.000 0.868 447 D CB 0.349 41.173 40.800 0.040 0.000 0.943 447 D HN 0.704 nan 8.370 nan 0.000 0.514 448 F N -1.823 117.757 119.950 -0.616 0.000 2.773 448 F HA 0.546 5.073 4.527 -0.000 0.000 0.314 448 F C -1.827 173.532 175.800 -0.736 0.000 1.160 448 F CA -1.628 55.838 58.000 -0.890 0.000 0.920 448 F CB 0.608 38.610 39.000 -1.664 0.000 1.323 448 F HN -0.404 nan 8.300 nan 0.000 0.457 449 F N 0.878 120.699 119.950 -0.216 0.000 2.508 449 F HA 0.681 5.207 4.527 -0.000 0.000 0.325 449 F C 0.120 175.990 175.800 0.116 0.000 1.090 449 F CA -0.968 56.957 58.000 -0.125 0.000 0.945 449 F CB 2.211 41.162 39.000 -0.082 0.000 1.156 449 F HN 0.612 nan 8.300 nan 0.000 0.463 450 S N 3.492 119.388 115.700 0.326 0.000 2.596 450 S HA 0.591 5.061 4.470 -0.000 0.000 0.318 450 S C -0.582 174.125 174.600 0.178 0.000 1.097 450 S CA -0.572 57.802 58.200 0.290 0.000 1.080 450 S CB 0.218 63.613 63.200 0.326 0.000 0.991 450 S HN 0.467 nan 8.310 nan 0.000 0.471 451 I N 4.261 124.901 120.570 0.117 0.000 2.421 451 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 451 I C 1.223 177.376 176.117 0.059 0.000 1.089 451 I CA -0.231 61.101 61.300 0.053 0.000 1.354 451 I CB 0.633 38.629 38.000 -0.007 0.000 1.413 451 I HN 0.717 nan 8.210 nan 0.000 0.513 452 G N 4.039 112.882 108.800 0.071 0.000 2.977 452 G HA2 0.181 4.141 3.960 -0.000 0.000 0.306 452 G HA3 0.181 4.141 3.960 -0.000 0.000 0.306 452 G C 1.176 176.117 174.900 0.068 0.000 0.885 452 G CA -0.316 44.833 45.100 0.081 0.000 1.649 452 G HN 0.776 nan 8.290 nan 0.000 0.514 453 T N -0.008 114.570 114.554 0.041 0.000 2.849 453 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 453 T C 2.065 176.804 174.700 0.065 0.000 1.066 453 T CA 1.224 63.335 62.100 0.018 0.000 1.130 453 T CB -0.080 68.765 68.868 -0.039 0.000 0.864 453 T HN 0.284 nan 8.240 nan 0.000 0.481 454 N N 2.137 120.903 118.700 0.110 0.000 2.084 454 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 454 N C 1.536 177.152 175.510 0.178 0.000 1.030 454 N CA 1.641 54.801 53.050 0.183 0.000 0.849 454 N CB -0.599 37.956 38.487 0.114 0.000 1.012 454 N HN 0.451 nan 8.380 nan 0.000 0.423 455 D N 0.150 120.625 120.400 0.125 0.000 2.137 455 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 455 D C 1.984 178.320 176.300 0.060 0.000 0.970 455 D CA 0.141 54.191 54.000 0.082 0.000 0.837 455 D CB -0.373 40.500 40.800 0.122 0.000 0.981 455 D HN 0.058 nan 8.370 nan 0.000 0.475 456 L N 0.687 121.979 121.223 0.115 0.000 2.079 456 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 456 L C 2.008 178.921 176.870 0.071 0.000 1.081 456 L CA 1.688 56.599 54.840 0.118 0.000 0.752 456 L CB -0.808 41.284 42.059 0.054 0.000 0.896 456 L HN -0.027 nan 8.230 nan 0.000 0.433 457 T N -0.976 113.599 114.554 0.036 0.000 2.737 457 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 457 T C 1.804 176.531 174.700 0.045 0.000 1.038 457 T CA 1.631 63.710 62.100 -0.035 0.000 1.144 457 T CB -0.156 68.591 68.868 -0.201 0.000 0.866 457 T HN 0.463 nan 8.240 nan 0.000 0.434 458 Q N -0.232 119.648 119.800 0.132 0.000 2.030 458 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 458 Q C 2.192 178.242 176.000 0.083 0.000 0.986 458 Q CA 1.795 57.655 55.803 0.095 0.000 0.843 458 Q CB -0.358 28.365 28.738 -0.026 0.000 0.904 458 Q HN 0.577 nan 8.270 nan 0.000 0.420 459 Y N 0.365 120.786 120.300 0.201 0.000 2.114 459 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 459 Y C 2.698 178.622 175.900 0.041 0.000 1.143 459 Y CA 1.424 59.591 58.100 0.112 0.000 1.135 459 Y CB -1.071 37.420 38.460 0.051 0.000 0.980 459 Y HN 0.077 nan 8.280 nan 0.000 0.499 460 T N 0.415 115.059 114.554 0.150 0.000 2.759 460 T HA -0.147 4.202 4.350 -0.000 0.000 0.269 460 T C 1.697 176.386 174.700 -0.019 0.000 1.042 460 T CA 1.357 63.477 62.100 0.034 0.000 1.140 460 T CB -0.479 68.374 68.868 -0.024 0.000 0.864 460 T HN 0.228 nan 8.240 nan 0.000 0.455 461 L N 0.353 121.571 121.223 -0.010 0.000 2.607 461 L HA 0.429 4.768 4.340 -0.000 0.000 0.228 461 L C 1.223 178.120 176.870 0.045 0.000 1.123 461 L CA -0.195 54.634 54.840 -0.018 0.000 0.890 461 L CB -0.395 41.652 42.059 -0.020 0.000 1.103 461 L HN 0.214 nan 8.230 nan 0.000 0.468 462 A N 0.603 123.469 122.820 0.078 0.000 2.560 462 A HA -0.170 4.150 4.320 -0.000 0.000 0.299 462 A C -0.109 177.513 177.584 0.063 0.000 1.484 462 A CA 0.878 52.967 52.037 0.088 0.000 0.749 462 A CB -1.726 17.304 19.000 0.050 0.000 1.072 462 A HN 0.231 nan 8.150 nan 0.000 0.426 463 V N 0.512 120.476 119.914 0.084 0.000 2.686 463 V HA 0.635 4.754 4.120 -0.000 0.000 0.306 463 V C -0.831 175.266 176.094 0.005 0.000 1.065 463 V CA -0.274 62.064 62.300 0.063 0.000 0.894 463 V CB 1.959 33.869 31.823 0.145 0.000 1.004 463 V HN 0.654 nan 8.190 nan 0.000 0.424 464 D N 6.393 126.760 120.400 -0.055 0.000 2.347 464 D HA 0.302 4.942 4.640 -0.000 0.000 0.235 464 D C 0.595 176.790 176.300 -0.175 0.000 1.149 464 D CA -0.278 53.602 54.000 -0.199 0.000 0.850 464 D CB 0.943 41.638 40.800 -0.175 0.000 1.061 464 D HN 0.763 nan 8.370 nan 0.000 0.487 468 E N 0.881 121.014 120.200 -0.111 0.000 2.204 468 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 468 E C 0.719 177.198 176.600 -0.201 0.000 0.990 468 E CA 1.068 57.344 56.400 -0.207 0.000 0.821 468 E CB -0.003 29.497 29.700 -0.333 0.000 0.750 468 E HN 0.618 nan 8.360 nan 0.000 0.477 469 H N -0.438 118.646 119.070 0.023 0.000 2.524 469 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 469 H C 1.649 177.027 175.328 0.083 0.000 1.016 469 H CA 1.310 57.382 56.048 0.040 0.000 1.270 469 H CB 0.510 30.283 29.762 0.019 0.000 1.394 469 H HN 0.076 nan 8.280 nan 0.000 0.568 470 V N -1.507 118.516 119.914 0.181 0.000 3.355 470 V HA 0.088 4.208 4.120 -0.000 0.000 0.330 470 V C 1.603 177.863 176.094 0.278 0.000 1.479 470 V CA -0.277 62.182 62.300 0.265 0.000 1.150 470 V CB 0.447 32.337 31.823 0.113 0.000 1.044 470 V HN 0.148 nan 8.190 nan 0.000 0.501 471 K N 2.131 122.618 120.400 0.144 0.000 2.281 471 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 471 K C 1.683 178.382 176.600 0.164 0.000 1.046 471 K CA 1.854 58.209 56.287 0.113 0.000 0.938 471 K CB -0.280 32.233 32.500 0.021 0.000 0.737 471 K HN 0.669 nan 8.250 nan 0.000 0.458 472 E N 0.985 121.263 120.200 0.128 0.000 2.333 472 E HA -0.212 4.137 4.350 -0.000 0.000 0.198 472 E C 0.992 177.564 176.600 -0.047 0.000 1.007 472 E CA 1.011 57.422 56.400 0.018 0.000 0.845 472 E CB -0.451 29.199 29.700 -0.084 0.000 0.766 472 E HN 0.611 nan 8.360 nan 0.000 0.507 473 Y N -0.056 120.303 120.300 0.097 0.000 2.561 473 Y HA -0.014 4.535 4.550 -0.000 0.000 0.291 473 Y C 0.743 176.709 175.900 0.110 0.000 1.141 473 Y CA 0.171 58.326 58.100 0.093 0.000 1.303 473 Y CB -0.167 38.340 38.460 0.077 0.000 1.015 473 Y HN 0.043 nan 8.280 nan 0.000 0.547 474 Y N 2.623 122.998 120.300 0.126 0.000 2.585 474 Y HA 0.231 4.781 4.550 -0.000 0.000 0.354 474 Y C -0.492 175.446 175.900 0.063 0.000 1.024 474 Y CA -0.647 57.494 58.100 0.068 0.000 1.321 474 Y CB -0.042 38.435 38.460 0.029 0.000 1.151 474 Y HN 0.000 nan 8.280 nan 0.000 0.525 475 Q N 8.354 127.974 119.800 -0.300 0.000 2.616 475 Q HA 0.229 4.569 4.340 -0.000 0.000 0.250 475 Q C -2.212 173.626 176.000 -0.269 0.000 0.991 475 Q CA -1.894 53.796 55.803 -0.188 0.000 0.707 475 Q CB 1.672 30.422 28.738 0.021 0.000 1.247 475 Q HN 0.560 nan 8.270 nan 0.000 0.491 476 P HA -0.092 nan 4.420 nan 0.000 0.219 476 P C 0.429 177.468 177.300 -0.435 0.000 1.146 476 P CA 1.177 63.996 63.100 -0.467 0.000 0.808 476 P CB 0.132 31.515 31.700 -0.527 0.000 0.779 477 F N -3.287 116.631 119.950 -0.054 0.000 2.732 477 F HA 0.088 4.615 4.527 -0.000 0.000 0.303 477 F C 1.403 177.210 175.800 0.012 0.000 1.110 477 F CA -0.340 57.651 58.000 -0.016 0.000 1.355 477 F CB -0.869 38.118 39.000 -0.020 0.000 1.081 477 F HN -0.007 nan 8.300 nan 0.000 0.565 478 H N 3.245 122.330 119.070 0.026 0.000 3.094 478 H HA -0.015 4.541 4.556 -0.000 0.000 0.320 478 H C -1.695 173.640 175.328 0.012 0.000 1.000 478 H CA -1.201 54.855 56.048 0.013 0.000 1.413 478 H CB 1.226 30.975 29.762 -0.023 0.000 1.405 478 H HN -0.012 nan 8.280 nan 0.000 0.586 479 P HA -0.172 nan 4.420 nan 0.000 0.218 479 P C 1.108 178.523 177.300 0.192 0.000 1.146 479 P CA 2.085 65.248 63.100 0.104 0.000 0.820 479 P CB -0.006 31.699 31.700 0.008 0.000 0.778 480 A N -0.626 122.443 122.820 0.415 0.000 1.972 480 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 480 A C 2.036 179.645 177.584 0.043 0.000 1.169 480 A CA 1.376 53.501 52.037 0.148 0.000 0.635 480 A CB -1.275 17.720 19.000 -0.008 0.000 0.810 480 A HN 0.056 nan 8.150 nan 0.000 0.446 481 I N -0.021 120.570 120.570 0.034 0.000 2.286 481 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 481 I C 2.440 178.535 176.117 -0.036 0.000 1.104 481 I CA 0.890 62.166 61.300 -0.040 0.000 1.397 481 I CB -1.470 36.473 38.000 -0.094 0.000 1.072 481 I HN 0.281 nan 8.210 nan 0.000 0.417 482 L N 0.256 121.476 121.223 -0.005 0.000 2.042 482 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 482 L C 2.811 179.675 176.870 -0.010 0.000 1.076 482 L CA 1.482 56.319 54.840 -0.004 0.000 0.749 482 L CB -0.615 41.467 42.059 0.038 0.000 0.893 482 L HN 0.245 nan 8.230 nan 0.000 0.432 483 R N -0.200 120.302 120.500 0.003 0.000 2.092 483 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 483 R C 2.298 178.578 176.300 -0.034 0.000 1.119 483 R CA 0.979 57.074 56.100 -0.007 0.000 0.970 483 R CB -0.205 30.100 30.300 0.009 0.000 0.864 483 R HN 0.335 nan 8.270 nan 0.000 0.440 484 L N 0.087 121.285 121.223 -0.042 0.000 2.109 484 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 484 L C 2.356 179.168 176.870 -0.097 0.000 1.086 484 L CA 0.781 55.580 54.840 -0.068 0.000 0.760 484 L CB -0.375 41.648 42.059 -0.062 0.000 0.910 484 L HN 0.028 nan 8.230 nan 0.000 0.437 485 V N 0.049 119.911 119.914 -0.087 0.000 2.287 485 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 485 V C 1.748 177.776 176.094 -0.110 0.000 1.053 485 V CA 1.461 63.701 62.300 -0.101 0.000 1.027 485 V CB -0.516 31.256 31.823 -0.084 0.000 0.646 485 V HN 0.414 nan 8.190 nan 0.000 0.447 489 I N 1.297 121.713 120.570 -0.257 0.000 2.179 489 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 489 I C 2.113 177.969 176.117 -0.435 0.000 1.088 489 I CA 2.172 63.276 61.300 -0.327 0.000 1.357 489 I CB -0.215 37.624 38.000 -0.269 0.000 1.051 489 I HN 0.402 nan 8.210 nan 0.000 0.409 490 D N 0.921 121.175 120.400 -0.243 0.000 2.117 490 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 490 D C 2.206 178.476 176.300 -0.049 0.000 0.987 490 D CA 1.578 55.503 54.000 -0.125 0.000 0.829 490 D CB -0.118 40.645 40.800 -0.061 0.000 0.961 490 D HN 0.355 nan 8.370 nan 0.000 0.460 491 A N 0.583 123.362 122.820 -0.069 0.000 1.968 491 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 491 A C 2.250 179.923 177.584 0.148 0.000 1.169 491 A CA 1.685 53.732 52.037 0.017 0.000 0.638 491 A CB -0.545 18.431 19.000 -0.040 0.000 0.812 491 A HN 0.209 nan 8.150 nan 0.000 0.446 492 A N -0.259 122.676 122.820 0.192 0.000 1.865 492 A HA -0.219 4.100 4.320 -0.000 0.000 0.217 492 A C 1.920 179.684 177.584 0.300 0.000 1.191 492 A CA 1.695 53.940 52.037 0.346 0.000 0.623 492 A CB -1.165 18.061 19.000 0.376 0.000 0.826 492 A HN 0.750 nan 8.150 nan 0.000 0.444 493 H N -1.014 118.139 119.070 0.139 0.000 2.421 493 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 493 H C 2.118 177.499 175.328 0.087 0.000 1.087 493 H CA 1.283 57.398 56.048 0.110 0.000 1.330 493 H CB 0.082 29.905 29.762 0.101 0.000 1.388 493 H HN 0.526 nan 8.280 nan 0.000 0.526 494 K N 0.888 121.408 120.400 0.200 0.000 2.211 494 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 494 K C 1.064 177.727 176.600 0.105 0.000 1.050 494 K CA 1.029 57.392 56.287 0.127 0.000 0.945 494 K CB 0.397 32.953 32.500 0.093 0.000 0.732 494 K HN 0.242 nan 8.250 nan 0.000 0.451 495 E N -0.483 119.787 120.200 0.116 0.000 2.465 495 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 495 E C 0.406 177.056 176.600 0.083 0.000 1.028 495 E CA 0.465 56.915 56.400 0.083 0.000 0.899 495 E CB 0.979 30.721 29.700 0.070 0.000 1.032 495 E HN 0.518 nan 8.360 nan 0.000 0.468 496 G N 2.372 111.237 108.800 0.108 0.000 2.198 496 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 496 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 496 G C 0.172 175.142 174.900 0.117 0.000 1.025 496 G CA 0.574 45.731 45.100 0.095 0.000 0.769 496 G HN 0.179 nan 8.290 nan 0.000 0.507 497 K N -0.642 119.848 120.400 0.151 0.000 2.211 497 K HA 0.726 5.046 4.320 -0.000 0.000 0.237 497 K C 0.096 176.864 176.600 0.280 0.000 1.002 497 K CA -0.833 55.535 56.287 0.134 0.000 0.885 497 K CB 1.392 33.888 32.500 -0.007 0.000 1.136 497 K HN 0.352 nan 8.250 nan 0.000 0.448 498 F N -0.900 119.187 119.950 0.228 0.000 2.432 498 F HA 0.725 5.252 4.527 -0.000 0.000 0.329 498 F C -0.716 175.270 175.800 0.309 0.000 1.076 498 F CA -1.190 56.966 58.000 0.260 0.000 1.018 498 F CB 1.129 40.217 39.000 0.148 0.000 1.201 498 F HN 0.444 nan 8.300 nan 0.000 0.489 499 A N 2.039 125.186 122.820 0.545 0.000 2.318 499 A HA 0.893 5.212 4.320 -0.000 0.000 0.317 499 A C -0.689 177.138 177.584 0.404 0.000 1.159 499 A CA -0.195 52.063 52.037 0.369 0.000 0.799 499 A CB 0.494 19.589 19.000 0.157 0.000 1.194 499 A HN 1.448 nan 8.150 nan 0.000 0.479 503 G N 1.247 110.088 108.800 0.068 0.000 2.606 503 G HA2 0.478 4.438 3.960 -0.000 0.000 0.252 503 G HA3 0.478 4.438 3.960 -0.000 0.000 0.252 503 G C 0.051 174.990 174.900 0.065 0.000 1.206 503 G CA 0.049 45.189 45.100 0.067 0.000 0.861 503 G HN 0.686 nan 8.290 nan 0.000 0.561 507 G N 0.106 109.006 108.800 0.168 0.000 3.141 507 G HA2 0.329 4.289 3.960 -0.000 0.000 0.218 507 G HA3 0.329 4.289 3.960 -0.000 0.000 0.218 507 G C -0.045 174.934 174.900 0.131 0.000 1.170 507 G CA 0.892 46.077 45.100 0.142 0.000 0.769 507 G HN 0.358 nan 8.290 nan 0.000 0.546 508 D N 0.694 121.189 120.400 0.157 0.000 2.280 508 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 508 D C -1.044 175.357 176.300 0.169 0.000 1.129 508 D CA -2.462 51.638 54.000 0.166 0.000 0.848 508 D CB 2.319 43.250 40.800 0.219 0.000 1.107 508 D HN -0.041 nan 8.370 nan 0.000 0.471 509 P HA -0.115 nan 4.420 nan 0.000 0.219 509 P C 1.718 179.082 177.300 0.106 0.000 1.146 509 P CA 0.706 63.864 63.100 0.096 0.000 0.808 509 P CB 0.408 32.143 31.700 0.058 0.000 0.779 510 L N -0.930 120.364 121.223 0.119 0.000 2.141 510 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 510 L C 2.534 179.510 176.870 0.176 0.000 1.094 510 L CA 1.445 56.327 54.840 0.071 0.000 0.763 510 L CB -0.907 41.113 42.059 -0.065 0.000 0.908 510 L HN -0.026 nan 8.230 nan 0.000 0.437 511 A N -0.335 122.680 122.820 0.324 0.000 2.030 511 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 511 A C 2.528 180.276 177.584 0.273 0.000 1.164 511 A CA 0.938 53.191 52.037 0.360 0.000 0.697 511 A CB -0.316 18.871 19.000 0.311 0.000 0.827 511 A HN 0.318 nan 8.150 nan 0.000 0.457 512 A N -0.137 122.837 122.820 0.257 0.000 1.917 512 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 512 A C 2.144 179.888 177.584 0.267 0.000 1.182 512 A CA 2.129 54.344 52.037 0.296 0.000 0.633 512 A CB -0.908 18.180 19.000 0.146 0.000 0.819 512 A HN 0.423 nan 8.150 nan 0.000 0.448 513 V N -0.279 119.743 119.914 0.179 0.000 2.548 513 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 513 V C 2.331 178.523 176.094 0.163 0.000 1.055 513 V CA 1.664 64.054 62.300 0.150 0.000 1.065 513 V CB -0.540 31.341 31.823 0.097 0.000 0.681 513 V HN 0.558 nan 8.190 nan 0.000 0.462 514 I N -0.543 120.127 120.570 0.167 0.000 2.233 514 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 514 I C 2.276 178.486 176.117 0.156 0.000 1.093 514 I CA 1.399 62.786 61.300 0.145 0.000 1.380 514 I CB -0.242 37.849 38.000 0.152 0.000 1.067 514 I HN 0.229 nan 8.210 nan 0.000 0.413 515 L N 0.096 121.431 121.223 0.185 0.000 2.042 515 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 515 L C 2.592 179.606 176.870 0.239 0.000 1.076 515 L CA 1.090 56.010 54.840 0.133 0.000 0.749 515 L CB -0.596 41.489 42.059 0.042 0.000 0.893 515 L HN 0.310 nan 8.230 nan 0.000 0.432 516 L N 0.107 121.578 121.223 0.412 0.000 2.083 516 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 516 L C 2.255 179.364 176.870 0.399 0.000 1.083 516 L CA 2.156 57.255 54.840 0.431 0.000 0.752 516 L CB -1.057 41.206 42.059 0.340 0.000 0.899 516 L HN 0.096 nan 8.230 nan 0.000 0.433 517 G N -0.467 108.500 108.800 0.278 0.000 2.448 517 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 517 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 517 G C 1.529 176.530 174.900 0.168 0.000 1.135 517 G CA 0.741 45.953 45.100 0.186 0.000 0.784 517 G HN 0.438 nan 8.290 nan 0.000 0.543 518 L N 0.200 121.519 121.223 0.160 0.000 2.465 518 L HA 0.176 4.516 4.340 -0.000 0.000 0.224 518 L C 2.066 179.035 176.870 0.165 0.000 1.145 518 L CA 0.609 55.517 54.840 0.114 0.000 0.834 518 L CB -0.118 41.973 42.059 0.054 0.000 0.944 518 L HN 0.397 nan 8.230 nan 0.000 0.451 519 G N 0.530 109.495 108.800 0.275 0.000 2.131 519 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.223 519 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.223 519 G C 0.017 175.087 174.900 0.284 0.000 0.990 519 G CA -0.094 45.214 45.100 0.346 0.000 0.671 519 G HN 0.173 nan 8.290 nan 0.000 0.521 520 L N 1.035 122.349 121.223 0.152 0.000 2.578 520 L HA 0.293 4.633 4.340 -0.000 0.000 0.279 520 L C 1.187 178.158 176.870 0.167 0.000 1.227 520 L CA 1.100 55.966 54.840 0.044 0.000 0.900 520 L CB 0.441 42.328 42.059 -0.287 0.000 1.144 520 L HN 0.247 nan 8.230 nan 0.000 0.496 521 D N 2.823 123.346 120.400 0.205 0.000 2.216 521 D HA -0.016 4.624 4.640 -0.000 0.000 0.208 521 D C 0.048 176.455 176.300 0.178 0.000 0.960 521 D CA 0.760 54.883 54.000 0.205 0.000 0.861 521 D CB 0.558 41.506 40.800 0.247 0.000 0.985 521 D HN 0.677 nan 8.370 nan 0.000 0.493 522 E N -0.141 120.159 120.200 0.167 0.000 2.275 522 E HA 0.312 4.662 4.350 -0.000 0.000 0.270 522 E C -1.570 175.141 176.600 0.185 0.000 0.882 522 E CA -0.423 56.085 56.400 0.180 0.000 0.758 522 E CB 1.399 31.122 29.700 0.038 0.000 1.195 522 E HN -0.205 nan 8.360 nan 0.000 0.419 523 F N 2.439 122.412 119.950 0.038 0.000 2.444 523 F HA 0.430 4.957 4.527 -0.000 0.000 0.342 523 F C 0.558 176.381 175.800 0.038 0.000 1.121 523 F CA -0.621 57.408 58.000 0.048 0.000 0.997 523 F CB 2.134 41.158 39.000 0.040 0.000 1.130 523 F HN 0.322 nan 8.300 nan 0.000 0.454 527 A N 2.100 124.923 122.820 0.004 0.000 1.896 527 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 527 A C 2.168 179.751 177.584 -0.002 0.000 1.206 527 A CA 2.914 54.948 52.037 -0.005 0.000 0.647 527 A CB -1.602 17.387 19.000 -0.019 0.000 0.828 527 A HN 1.322 nan 8.150 nan 0.000 0.455 528 T N -3.091 111.463 114.554 0.001 0.000 3.051 528 T HA -0.003 4.347 4.350 -0.000 0.000 0.269 528 T C 1.646 176.350 174.700 0.006 0.000 1.127 528 T CA 1.466 63.566 62.100 0.001 0.000 1.107 528 T CB -0.312 68.556 68.868 0.001 0.000 0.898 528 T HN 0.279 nan 8.240 nan 0.000 0.517 529 S N 0.836 116.546 115.700 0.015 0.000 2.461 529 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 529 S C 1.662 176.269 174.600 0.012 0.000 1.005 529 S CA 0.098 58.312 58.200 0.023 0.000 0.942 529 S CB -0.357 62.869 63.200 0.043 0.000 0.776 529 S HN 0.336 nan 8.310 nan 0.000 0.514 530 I N 2.367 122.939 120.570 0.004 0.000 2.118 530 I HA -0.109 4.061 4.170 -0.000 0.000 0.241 530 I C -0.897 175.202 176.117 -0.029 0.000 1.070 530 I CA 1.302 62.594 61.300 -0.013 0.000 1.327 530 I CB -1.798 36.193 38.000 -0.015 0.000 1.034 530 I HN 0.172 nan 8.210 nan 0.000 0.405 531 P HA -0.189 nan 4.420 nan 0.000 0.215 531 P C 1.699 178.983 177.300 -0.027 0.000 1.153 531 P CA 1.398 64.482 63.100 -0.027 0.000 0.853 531 P CB 0.001 31.689 31.700 -0.019 0.000 0.788 532 E N -0.426 119.764 120.200 -0.017 0.000 2.051 532 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 532 E C 1.817 178.403 176.600 -0.023 0.000 0.991 532 E CA 1.139 57.532 56.400 -0.012 0.000 0.799 532 E CB -0.299 29.403 29.700 0.004 0.000 0.748 532 E HN 0.005 nan 8.360 nan 0.000 0.449 533 I N 1.424 121.973 120.570 -0.034 0.000 2.252 533 I HA -0.227 3.942 4.170 -0.000 0.000 0.245 533 I C 2.494 178.535 176.117 -0.125 0.000 1.102 533 I CA 1.274 62.529 61.300 -0.075 0.000 1.385 533 I CB -1.169 36.777 38.000 -0.090 0.000 1.064 533 I HN 0.178 nan 8.210 nan 0.000 0.414 534 K N 1.022 121.354 120.400 -0.114 0.000 2.063 534 K HA -0.241 4.078 4.320 -0.000 0.000 0.208 534 K C 2.021 178.574 176.600 -0.079 0.000 1.048 534 K CA 1.641 57.861 56.287 -0.112 0.000 0.928 534 K CB -0.056 32.393 32.500 -0.085 0.000 0.713 534 K HN 0.161 nan 8.250 nan 0.000 0.442 535 N N 1.000 119.667 118.700 -0.055 0.000 2.104 535 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 535 N C 1.787 177.277 175.510 -0.033 0.000 1.024 535 N CA 1.284 54.312 53.050 -0.037 0.000 0.853 535 N CB -0.139 38.333 38.487 -0.025 0.000 1.008 535 N HN 0.243 nan 8.380 nan 0.000 0.424 536 I N 0.533 121.081 120.570 -0.037 0.000 2.202 536 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 536 I C 1.800 177.898 176.117 -0.032 0.000 1.091 536 I CA 0.559 61.845 61.300 -0.024 0.000 1.368 536 I CB -0.155 37.837 38.000 -0.013 0.000 1.058 536 I HN 0.061 nan 8.210 nan 0.000 0.410 537 I N 0.865 121.391 120.570 -0.073 0.000 2.208 537 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 537 I C 2.466 178.558 176.117 -0.041 0.000 1.097 537 I CA 1.727 62.982 61.300 -0.075 0.000 1.363 537 I CB -1.453 36.451 38.000 -0.159 0.000 1.051 537 I HN 0.275 nan 8.210 nan 0.000 0.413 538 R N 0.663 121.136 120.500 -0.046 0.000 2.285 538 R HA -0.027 4.313 4.340 -0.000 0.000 0.213 538 R C 1.048 177.340 176.300 -0.013 0.000 1.068 538 R CA 0.557 56.639 56.100 -0.030 0.000 1.004 538 R CB -0.161 30.119 30.300 -0.033 0.000 0.873 538 R HN 0.477 nan 8.270 nan 0.000 0.467 539 N N 0.016 118.711 118.700 -0.008 0.000 2.200 539 N HA 0.055 4.795 4.740 -0.000 0.000 0.224 539 N C -1.037 174.480 175.510 0.012 0.000 1.179 539 N CA 0.150 53.200 53.050 0.001 0.000 0.877 539 N CB 1.769 40.254 38.487 -0.003 0.000 1.072 539 N HN -0.082 nan 8.380 nan 0.000 0.519 540 V N 1.022 120.949 119.914 0.022 0.000 2.686 540 V HA 0.249 4.368 4.120 -0.000 0.000 0.306 540 V C -0.818 175.311 176.094 0.059 0.000 1.065 540 V CA -0.714 61.608 62.300 0.037 0.000 0.894 540 V CB 2.354 34.203 31.823 0.043 0.000 1.004 540 V HN 0.023 nan 8.190 nan 0.000 0.424 541 E N 3.904 124.139 120.200 0.059 0.000 2.384 541 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 541 E C -0.043 176.640 176.600 0.138 0.000 1.012 541 E CA 0.157 56.608 56.400 0.086 0.000 0.901 541 E CB 0.827 30.562 29.700 0.059 0.000 0.967 541 E HN 0.748 nan 8.360 nan 0.000 0.435 542 Y N 3.641 123.956 120.300 0.025 0.000 2.114 542 Y HA -0.307 4.242 4.550 -0.000 0.000 0.282 542 Y C 1.734 177.656 175.900 0.037 0.000 1.165 542 Y CA 2.016 60.138 58.100 0.037 0.000 1.148 542 Y CB 0.065 38.547 38.460 0.037 0.000 0.972 542 Y HN 0.564 nan 8.280 nan 0.000 0.504 543 E N 0.512 120.679 120.200 -0.055 0.000 2.070 543 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 543 E C 2.234 178.775 176.600 -0.099 0.000 1.004 543 E CA 1.560 57.876 56.400 -0.141 0.000 0.805 543 E CB -0.517 29.151 29.700 -0.053 0.000 0.744 543 E HN 0.491 nan 8.360 nan 0.000 0.451 544 K N 0.347 120.729 120.400 -0.030 0.000 2.097 544 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 544 K C 2.032 178.622 176.600 -0.016 0.000 1.049 544 K CA 1.044 57.322 56.287 -0.016 0.000 0.933 544 K CB -0.037 32.467 32.500 0.007 0.000 0.717 544 K HN 0.085 nan 8.250 nan 0.000 0.442 545 A N 1.414 124.233 122.820 -0.001 0.000 1.933 545 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 545 A C 1.871 179.444 177.584 -0.018 0.000 1.175 545 A CA 1.501 53.556 52.037 0.031 0.000 0.628 545 A CB -0.275 18.798 19.000 0.122 0.000 0.814 545 A HN 0.271 nan 8.150 nan 0.000 0.444 546 K N -0.289 120.034 120.400 -0.129 0.000 2.057 546 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 546 K C 1.951 178.510 176.600 -0.067 0.000 1.049 546 K CA 1.694 57.895 56.287 -0.143 0.000 0.931 546 K CB -0.169 32.167 32.500 -0.273 0.000 0.714 546 K HN 0.643 nan 8.250 nan 0.000 0.440 547 E N 0.436 120.601 120.200 -0.058 0.000 2.072 547 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 547 E C 1.965 178.558 176.600 -0.012 0.000 0.985 547 E CA 0.804 57.185 56.400 -0.031 0.000 0.801 547 E CB 0.026 29.710 29.700 -0.026 0.000 0.750 547 E HN 0.177 nan 8.360 nan 0.000 0.452 548 I N 1.311 121.880 120.570 -0.003 0.000 2.163 548 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 548 I C 2.575 178.705 176.117 0.022 0.000 1.081 548 I CA 1.171 62.478 61.300 0.012 0.000 1.353 548 I CB -1.578 36.436 38.000 0.023 0.000 1.054 548 I HN 0.021 nan 8.210 nan 0.000 0.407 549 A N 0.483 123.322 122.820 0.031 0.000 1.903 549 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 549 A C 2.391 179.989 177.584 0.024 0.000 1.191 549 A CA 2.330 54.391 52.037 0.040 0.000 0.638 549 A CB -0.895 18.133 19.000 0.046 0.000 0.823 549 A HN 0.553 nan 8.150 nan 0.000 0.451 550 E N -0.254 119.951 120.200 0.008 0.000 2.051 550 E HA -0.220 4.129 4.350 -0.000 0.000 0.192 550 E C 2.012 178.615 176.600 0.006 0.000 0.991 550 E CA 1.473 57.876 56.400 0.004 0.000 0.799 550 E CB -0.115 29.582 29.700 -0.006 0.000 0.748 550 E HN 0.656 nan 8.360 nan 0.000 0.449 551 K N 0.061 120.463 120.400 0.004 0.000 2.063 551 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 551 K C 2.174 178.779 176.600 0.007 0.000 1.048 551 K CA 1.136 57.424 56.287 0.003 0.000 0.928 551 K CB -0.157 32.343 32.500 -0.000 0.000 0.713 551 K HN 0.126 nan 8.250 nan 0.000 0.442 552 A N 1.429 124.259 122.820 0.017 0.000 1.930 552 A HA -0.092 4.227 4.320 -0.000 0.000 0.217 552 A C 2.080 179.681 177.584 0.028 0.000 1.175 552 A CA 1.106 53.159 52.037 0.027 0.000 0.627 552 A CB -0.577 18.453 19.000 0.051 0.000 0.815 552 A HN 0.163 nan 8.150 nan 0.000 0.443 553 L N -0.053 121.186 121.223 0.026 0.000 2.353 553 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 553 L C 0.763 177.640 176.870 0.012 0.000 1.133 553 L CA 0.126 54.979 54.840 0.022 0.000 0.798 553 L CB -0.545 41.525 42.059 0.018 0.000 0.922 553 L HN 0.334 nan 8.230 nan 0.000 0.445 557 E N 0.664 120.810 120.200 -0.090 0.000 2.272 557 E HA 0.694 5.044 4.350 -0.000 0.000 0.269 557 E C 0.576 177.126 176.600 -0.083 0.000 0.877 557 E CA -0.088 56.247 56.400 -0.109 0.000 0.755 557 E CB 1.766 31.421 29.700 -0.075 0.000 1.192 557 E HN 0.152 nan 8.360 nan 0.000 0.422 558 A N 3.294 126.061 122.820 -0.088 0.000 1.908 558 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 558 A C 1.993 179.564 177.584 -0.022 0.000 1.181 558 A CA 2.012 54.047 52.037 -0.002 0.000 0.627 558 A CB -0.515 18.508 19.000 0.039 0.000 0.818 558 A HN 0.736 nan 8.150 nan 0.000 0.445 559 R N -0.960 119.514 120.500 -0.043 0.000 2.115 559 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 559 R C 1.425 177.683 176.300 -0.069 0.000 1.111 559 R CA 1.463 57.528 56.100 -0.058 0.000 0.976 559 R CB -0.391 29.881 30.300 -0.047 0.000 0.870 559 R HN 0.356 nan 8.270 nan 0.000 0.445 560 E N 1.484 121.649 120.200 -0.059 0.000 2.072 560 E HA -0.103 4.246 4.350 -0.000 0.000 0.191 560 E C 2.155 178.714 176.600 -0.068 0.000 0.985 560 E CA 1.138 57.504 56.400 -0.056 0.000 0.801 560 E CB -0.221 29.452 29.700 -0.044 0.000 0.750 560 E HN 0.477 nan 8.360 nan 0.000 0.452 561 I N 1.186 121.716 120.570 -0.067 0.000 2.179 561 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 561 I C 2.269 178.274 176.117 -0.187 0.000 1.088 561 I CA 1.238 62.491 61.300 -0.080 0.000 1.357 561 I CB -0.334 37.661 38.000 -0.008 0.000 1.051 561 I HN 0.086 nan 8.210 nan 0.000 0.409 562 E N 0.881 120.931 120.200 -0.250 0.000 2.077 562 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 562 E C 1.365 177.839 176.600 -0.210 0.000 0.989 562 E CA 0.791 56.983 56.400 -0.347 0.000 0.800 562 E CB -0.067 29.457 29.700 -0.294 0.000 0.746 562 E HN 0.363 nan 8.360 nan 0.000 0.452 567 D N 1.615 121.991 120.400 -0.040 0.000 2.117 567 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 567 D C 1.808 178.096 176.300 -0.019 0.000 0.987 567 D CA 1.237 55.221 54.000 -0.027 0.000 0.829 567 D CB 0.035 40.818 40.800 -0.027 0.000 0.961 567 D HN -0.026 nan 8.370 nan 0.000 0.460 568 V N 1.415 121.317 119.914 -0.020 0.000 2.295 568 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 568 V C 2.400 178.492 176.094 -0.003 0.000 1.049 568 V CA 0.946 63.241 62.300 -0.008 0.000 1.024 568 V CB -0.195 31.627 31.823 -0.002 0.000 0.648 568 V HN 0.178 nan 8.190 nan 0.000 0.447 569 I N -0.000 120.566 120.570 -0.007 0.000 2.394 569 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 569 I C 2.338 178.453 176.117 -0.004 0.000 1.136 569 I CA 1.566 62.865 61.300 -0.002 0.000 1.425 569 I CB -1.125 36.874 38.000 -0.002 0.000 1.079 569 I HN 0.386 nan 8.210 nan 0.000 0.425 570 K N 0.482 120.877 120.400 -0.009 0.000 2.217 570 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 570 K C 1.240 177.837 176.600 -0.006 0.000 1.051 570 K CA 1.009 57.291 56.287 -0.008 0.000 0.952 570 K CB -0.078 32.415 32.500 -0.012 0.000 0.736 570 K HN 0.244 nan 8.250 nan 0.000 0.453 571 D N 0.240 120.637 120.400 -0.005 0.000 2.371 571 D HA -0.051 4.589 4.640 -0.000 0.000 0.221 571 D C 0.398 176.698 176.300 -0.000 0.000 0.986 571 D CA 0.592 54.590 54.000 -0.003 0.000 0.899 571 D CB 0.108 40.907 40.800 -0.002 0.000 0.902 571 D HN 0.054 nan 8.370 nan 0.000 0.530 572 I N -2.054 118.515 120.570 -0.000 0.000 5.465 572 I HA -0.108 4.062 4.170 -0.000 0.000 0.161 572 I C 0.249 176.369 176.117 0.004 0.000 1.813 572 I CA 0.748 62.048 61.300 0.001 0.000 2.037 572 I CB -0.921 37.079 38.000 -0.000 0.000 3.346 572 I HN 0.175 nan 8.210 nan 0.000 0.169 573 G N 0.000 108.804 108.800 0.007 0.000 5.446 573 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 573 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 573 G CA 0.000 nan 45.100 nan 0.000 0.502 573 G HN 0.000 nan 8.290 nan 0.000 0.925