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 1iyh_1_C DATA FIRST_RESID 402 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 402 P HA 0.000 nan 4.420 nan 0.000 0.216 402 P C 0.000 177.024 177.300 -0.459 0.000 1.155 402 P CA 0.000 62.900 63.100 -0.334 0.000 0.800 402 P CB 0.000 31.430 31.700 -0.449 0.000 0.726 403 N N 0.511 118.999 118.700 -0.352 0.000 2.399 403 N HA 0.218 4.958 4.740 0.000 0.000 0.259 403 N C -0.973 174.389 175.510 -0.246 0.000 1.160 403 N CA -0.164 52.753 53.050 -0.222 0.000 0.946 403 N CB 0.128 38.544 38.487 -0.118 0.000 1.156 403 N HN 0.219 nan 8.380 nan 0.000 0.489 404 Y N 2.408 122.706 120.300 -0.003 0.000 2.341 404 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 404 Y C 0.229 176.166 175.900 0.062 0.000 1.014 404 Y CA -0.801 57.316 58.100 0.029 0.000 1.111 404 Y CB 1.553 39.969 38.460 -0.073 0.000 1.194 404 Y HN 0.295 nan 8.280 nan 0.000 0.462 405 K N 4.381 124.951 120.400 0.285 0.000 2.579 405 K HA 0.418 4.738 4.320 0.000 0.000 0.250 405 K C -2.061 174.703 176.600 0.274 0.000 0.952 405 K CA -0.857 55.568 56.287 0.230 0.000 0.857 405 K CB 1.107 33.682 32.500 0.124 0.000 1.123 405 K HN 0.629 nan 8.250 nan 0.000 0.433 406 L N 3.488 124.918 121.223 0.345 0.000 2.275 406 L HA 0.476 4.816 4.340 0.000 0.000 0.288 406 L C -1.054 175.994 176.870 0.298 0.000 1.046 406 L CA 0.446 55.472 54.840 0.309 0.000 0.805 406 L CB 1.742 44.012 42.059 0.352 0.000 1.193 406 L HN 0.569 nan 8.230 nan 0.000 0.426 407 T N 5.293 119.994 114.554 0.246 0.000 2.792 407 T HA 0.587 4.937 4.350 0.000 0.000 0.280 407 T C -1.464 173.347 174.700 0.186 0.000 0.990 407 T CA -0.150 62.096 62.100 0.243 0.000 0.960 407 T CB 0.898 69.922 68.868 0.261 0.000 0.939 407 T HN 0.558 nan 8.240 nan 0.000 0.439 408 Y N 1.740 121.977 120.300 -0.105 0.000 2.871 408 Y HA 0.559 5.109 4.550 0.000 0.000 0.331 408 Y C -1.582 174.130 175.900 -0.313 0.000 1.378 408 Y CA -2.162 55.791 58.100 -0.245 0.000 1.079 408 Y CB 0.726 39.144 38.460 -0.072 0.000 1.441 408 Y HN 0.599 nan 8.280 nan 0.000 0.446 409 F N 1.676 121.094 119.950 -0.887 0.000 2.390 409 F HA 0.209 4.736 4.527 0.000 0.000 0.307 409 F C 1.167 176.796 175.800 -0.284 0.000 1.227 409 F CA 0.010 57.641 58.000 -0.615 0.000 1.179 409 F CB 0.341 38.871 39.000 -0.783 0.000 1.280 409 F HN 0.484 nan 8.300 nan 0.000 0.548 410 N N 2.554 121.285 118.700 0.051 0.000 3.124 410 N HA 0.263 5.003 4.740 0.000 0.000 0.284 410 N C -1.397 174.146 175.510 0.055 0.000 1.209 410 N CA -0.074 53.008 53.050 0.054 0.000 1.149 410 N CB -0.180 38.323 38.487 0.027 0.000 1.434 410 N HN 0.512 nan 8.380 nan 0.000 0.529 411 M N -1.190 118.483 119.600 0.122 0.000 2.895 411 M HA 0.294 4.774 4.480 0.000 0.000 0.271 411 M C -0.153 176.291 176.300 0.241 0.000 1.174 411 M CA -0.991 54.380 55.300 0.119 0.000 0.816 411 M CB 1.421 34.041 32.600 0.034 0.000 1.647 411 M HN -0.149 nan 8.290 nan 0.000 0.506 412 R N 0.984 121.581 120.500 0.161 0.000 2.070 412 R HA 0.207 4.547 4.340 0.000 0.000 0.227 412 R C 1.404 177.795 176.300 0.152 0.000 1.147 412 R CA 1.902 58.098 56.100 0.160 0.000 0.924 412 R CB -0.979 29.367 30.300 0.076 0.000 0.827 412 R HN 1.036 nan 8.270 nan 0.000 0.431 413 G N 0.967 109.810 108.800 0.071 0.000 2.661 413 G HA2 -0.413 3.547 3.960 0.000 0.000 0.327 413 G HA3 -0.413 3.547 3.960 0.000 0.000 0.327 413 G C 0.603 175.453 174.900 -0.083 0.000 1.320 413 G CA 1.008 46.126 45.100 0.030 0.000 0.997 413 G HN 0.430 nan 8.290 nan 0.000 0.543 414 R N 0.800 121.201 120.500 -0.166 0.000 2.275 414 R HA 0.349 4.689 4.340 0.000 0.000 0.199 414 R C 2.715 178.743 176.300 -0.454 0.000 0.989 414 R CA 1.026 56.971 56.100 -0.258 0.000 1.016 414 R CB -0.135 30.074 30.300 -0.151 0.000 0.918 414 R HN 0.526 nan 8.270 nan 0.000 0.473 415 A N 0.475 122.828 122.820 -0.778 0.000 2.147 415 A HA -0.027 4.293 4.320 0.000 0.000 0.211 415 A C 1.773 179.233 177.584 -0.207 0.000 1.160 415 A CA 0.330 52.044 52.037 -0.538 0.000 0.781 415 A CB 0.125 18.747 19.000 -0.630 0.000 0.842 415 A HN 0.088 nan 8.150 nan 0.000 0.475 416 E N 0.257 120.390 120.200 -0.113 0.000 2.118 416 E HA -0.195 4.155 4.350 0.000 0.000 0.195 416 E C 1.559 178.097 176.600 -0.102 0.000 0.992 416 E CA 1.273 57.669 56.400 -0.006 0.000 0.804 416 E CB -0.338 29.354 29.700 -0.013 0.000 0.741 416 E HN 0.516 nan 8.360 nan 0.000 0.458 417 I N 0.151 120.664 120.570 -0.094 0.000 2.286 417 I HA -0.184 3.986 4.170 0.000 0.000 0.248 417 I C 1.856 177.909 176.117 -0.105 0.000 1.115 417 I CA 1.200 62.485 61.300 -0.026 0.000 1.392 417 I CB -0.156 37.940 38.000 0.159 0.000 1.065 417 I HN 0.192 nan 8.210 nan 0.000 0.418 418 I N 0.055 120.483 120.570 -0.237 0.000 2.252 418 I HA -0.250 3.920 4.170 0.000 0.000 0.245 418 I C 2.528 178.314 176.117 -0.551 0.000 1.102 418 I CA 1.042 62.052 61.300 -0.484 0.000 1.385 418 I CB -0.489 37.216 38.000 -0.492 0.000 1.064 418 I HN 0.155 nan 8.210 nan 0.000 0.414 419 R N -0.293 120.025 120.500 -0.304 0.000 2.120 419 R HA -0.178 4.162 4.340 0.000 0.000 0.234 419 R C 2.295 178.397 176.300 -0.330 0.000 1.123 419 R CA 1.379 57.276 56.100 -0.338 0.000 0.975 419 R CB -0.407 29.783 30.300 -0.183 0.000 0.866 419 R HN 0.294 nan 8.270 nan 0.000 0.446 420 Y N 0.926 121.030 120.300 -0.328 0.000 2.200 420 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 420 Y C 2.168 178.003 175.900 -0.109 0.000 1.137 420 Y CA 0.538 58.473 58.100 -0.274 0.000 1.163 420 Y CB -0.332 37.956 38.460 -0.287 0.000 0.988 420 Y HN -0.040 nan 8.280 nan 0.000 0.518 421 I N -1.435 119.192 120.570 0.094 0.000 2.226 421 I HA -0.348 3.823 4.170 0.000 0.000 0.245 421 I C 2.132 178.259 176.117 0.016 0.000 1.100 421 I CA 1.452 62.794 61.300 0.069 0.000 1.374 421 I CB -0.566 37.293 38.000 -0.235 0.000 1.057 421 I HN 0.111 nan 8.210 nan 0.000 0.413 422 F N 0.731 120.555 119.950 -0.210 0.000 2.134 422 F HA -0.274 4.253 4.527 0.000 0.000 0.299 422 F C 2.682 178.421 175.800 -0.101 0.000 1.097 422 F CA 0.786 58.631 58.000 -0.258 0.000 1.264 422 F CB -0.316 38.330 39.000 -0.591 0.000 1.001 422 F HN 0.060 nan 8.300 nan 0.000 0.479 423 A N -0.523 122.337 122.820 0.066 0.000 1.877 423 A HA -0.277 4.043 4.320 0.000 0.000 0.216 423 A C 1.895 179.533 177.584 0.090 0.000 1.186 423 A CA 1.552 53.608 52.037 0.031 0.000 0.620 423 A CB -1.396 17.543 19.000 -0.103 0.000 0.822 423 A HN 0.513 nan 8.150 nan 0.000 0.443 424 Y N 0.490 120.817 120.300 0.044 0.000 2.145 424 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 424 Y C 1.790 177.746 175.900 0.093 0.000 1.145 424 Y CA 1.902 60.071 58.100 0.116 0.000 1.148 424 Y CB -0.211 38.434 38.460 0.309 0.000 0.981 424 Y HN 0.195 nan 8.280 nan 0.000 0.507 425 L N 0.318 121.634 121.223 0.155 0.000 2.610 425 L HA -0.044 4.296 4.340 0.000 0.000 0.232 425 L C 0.408 177.290 176.870 0.020 0.000 1.149 425 L CA 1.032 55.910 54.840 0.064 0.000 0.872 425 L CB -0.527 41.607 42.059 0.124 0.000 0.992 425 L HN 0.223 nan 8.230 nan 0.000 0.447 426 D N 0.911 121.323 120.400 0.020 0.000 2.699 426 D HA -0.198 4.442 4.640 0.000 0.000 0.239 426 D C -0.524 175.804 176.300 0.046 0.000 1.136 426 D CA 0.441 54.453 54.000 0.019 0.000 0.668 426 D CB -0.605 40.184 40.800 -0.018 0.000 1.060 426 D HN -0.022 nan 8.370 nan 0.000 0.429 427 I N 1.431 122.049 120.570 0.080 0.000 2.378 427 I HA 0.222 4.392 4.170 0.000 0.000 0.291 427 I C 0.905 177.027 176.117 0.008 0.000 0.992 427 I CA -0.629 60.706 61.300 0.058 0.000 1.154 427 I CB 1.558 39.616 38.000 0.096 0.000 1.315 427 I HN 0.031 nan 8.210 nan 0.000 0.448 428 Q N 6.122 125.926 119.800 0.006 0.000 2.327 428 Q HA 0.373 4.713 4.340 0.000 0.000 0.254 428 Q C -0.961 175.019 176.000 -0.034 0.000 0.952 428 Q CA 0.002 55.792 55.803 -0.023 0.000 0.884 428 Q CB 1.678 30.400 28.738 -0.026 0.000 1.224 428 Q HN 0.624 nan 8.270 nan 0.000 0.422 429 Y N -2.513 117.621 120.300 -0.276 0.000 2.677 429 Y HA 0.401 4.951 4.550 0.000 0.000 0.334 429 Y C -1.005 174.822 175.900 -0.122 0.000 1.196 429 Y CA -1.209 56.719 58.100 -0.287 0.000 1.059 429 Y CB 1.182 39.181 38.460 -0.768 0.000 1.315 429 Y HN 0.509 nan 8.280 nan 0.000 0.455 430 E N 1.693 121.876 120.200 -0.028 0.000 2.130 430 E HA 0.114 4.464 4.350 0.000 0.000 0.284 430 E C -1.290 175.351 176.600 0.067 0.000 1.018 430 E CA -0.533 55.835 56.400 -0.053 0.000 0.817 430 E CB 0.697 30.419 29.700 0.037 0.000 1.078 430 E HN 0.656 nan 8.360 nan 0.000 0.396 431 D N 3.762 124.124 120.400 -0.063 0.000 2.563 431 D HA 0.043 4.683 4.640 0.000 0.000 0.222 431 D C -0.942 175.491 176.300 0.221 0.000 1.145 431 D CA -0.373 53.726 54.000 0.166 0.000 1.001 431 D CB -0.246 40.609 40.800 0.092 0.000 1.049 431 D HN 0.406 nan 8.370 nan 0.000 0.515 432 H N 2.503 121.661 119.070 0.147 0.000 2.878 432 H HA 0.322 4.878 4.556 0.000 0.000 0.290 432 H C -0.346 175.054 175.328 0.121 0.000 1.065 432 H CA 0.015 56.131 56.048 0.113 0.000 1.477 432 H CB 0.220 30.042 29.762 0.101 0.000 1.484 432 H HN 0.142 nan 8.280 nan 0.000 0.504 433 R N 6.527 126.871 120.500 -0.260 0.000 2.320 433 R HA 0.278 4.618 4.340 0.000 0.000 0.319 433 R C 0.043 176.136 176.300 -0.344 0.000 0.969 433 R CA -0.688 55.291 56.100 -0.203 0.000 0.857 433 R CB 0.923 31.213 30.300 -0.017 0.000 1.160 433 R HN 0.675 nan 8.270 nan 0.000 0.491 434 I N -1.577 118.769 120.570 -0.374 0.000 3.021 434 I HA 0.325 4.495 4.170 0.000 0.000 0.303 434 I C -0.006 176.095 176.117 -0.026 0.000 1.044 434 I CA -0.618 60.549 61.300 -0.221 0.000 1.266 434 I CB 0.864 38.784 38.000 -0.134 0.000 1.447 434 I HN 0.266 nan 8.210 nan 0.000 0.593 435 E N 2.371 122.604 120.200 0.054 0.000 2.214 435 E HA 0.167 4.518 4.350 0.000 0.000 0.274 435 E C 0.450 177.165 176.600 0.190 0.000 0.977 435 E CA -0.705 55.757 56.400 0.103 0.000 0.827 435 E CB 1.557 31.304 29.700 0.078 0.000 1.130 435 E HN 0.605 nan 8.360 nan 0.000 0.394 436 Q N 1.267 121.179 119.800 0.187 0.000 2.133 436 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 436 Q C 1.757 177.903 176.000 0.243 0.000 0.991 436 Q CA 1.920 57.867 55.803 0.239 0.000 0.867 436 Q CB -0.330 28.468 28.738 0.101 0.000 0.911 436 Q HN 0.651 nan 8.270 nan 0.000 0.417 437 A N 0.598 123.510 122.820 0.154 0.000 2.076 437 A HA -0.182 4.138 4.320 0.000 0.000 0.220 437 A C 1.160 178.825 177.584 0.135 0.000 1.160 437 A CA 1.877 53.989 52.037 0.124 0.000 0.653 437 A CB -0.234 18.816 19.000 0.083 0.000 0.801 437 A HN 0.258 nan 8.150 nan 0.000 0.455 438 D N -2.616 117.887 120.400 0.172 0.000 2.398 438 D HA 0.048 4.688 4.640 0.000 0.000 0.210 438 D C 1.180 177.620 176.300 0.232 0.000 1.094 438 D CA -0.340 53.757 54.000 0.161 0.000 0.839 438 D CB -0.169 40.716 40.800 0.141 0.000 0.963 438 D HN 0.690 nan 8.370 nan 0.000 0.506 439 W N 2.456 123.801 121.300 0.076 0.000 2.378 439 W HA -0.083 4.577 4.660 0.000 0.000 0.313 439 W C -1.053 175.503 176.519 0.062 0.000 1.197 439 W CA 0.476 57.865 57.345 0.075 0.000 1.304 439 W CB -0.721 28.855 29.460 0.194 0.000 1.148 439 W HN -0.016 nan 8.180 nan 0.000 0.494 440 P HA -0.232 nan 4.420 nan 0.000 0.221 440 P C 0.985 178.123 177.300 -0.271 0.000 1.145 440 P CA 2.003 64.899 63.100 -0.341 0.000 0.795 440 P CB -0.165 31.464 31.700 -0.120 0.000 0.775 441 E N 0.413 120.530 120.200 -0.139 0.000 2.051 441 E HA -0.064 4.286 4.350 0.000 0.000 0.189 441 E C 2.147 178.676 176.600 -0.118 0.000 0.979 441 E CA 0.809 57.154 56.400 -0.092 0.000 0.803 441 E CB -0.941 28.749 29.700 -0.016 0.000 0.761 441 E HN 0.160 nan 8.360 nan 0.000 0.451 442 I N 0.733 121.247 120.570 -0.093 0.000 2.252 442 I HA -0.218 3.952 4.170 0.000 0.000 0.245 442 I C 2.539 178.520 176.117 -0.226 0.000 1.102 442 I CA 1.096 62.365 61.300 -0.052 0.000 1.385 442 I CB -0.365 37.728 38.000 0.156 0.000 1.064 442 I HN 0.125 nan 8.210 nan 0.000 0.414 443 K N 1.407 121.408 120.400 -0.665 0.000 2.074 443 K HA -0.246 4.074 4.320 0.000 0.000 0.209 443 K C 2.254 178.629 176.600 -0.376 0.000 1.048 443 K CA 2.147 57.918 56.287 -0.859 0.000 0.926 443 K CB -0.113 31.538 32.500 -1.415 0.000 0.713 443 K HN 0.414 nan 8.250 nan 0.000 0.444 444 S N -0.367 115.157 115.700 -0.293 0.000 2.442 444 S HA -0.116 4.354 4.470 0.000 0.000 0.236 444 S C 1.826 176.350 174.600 -0.127 0.000 1.007 444 S CA 1.490 59.583 58.200 -0.179 0.000 0.965 444 S CB -0.584 62.531 63.200 -0.143 0.000 0.773 444 S HN 0.541 nan 8.310 nan 0.000 0.504 445 T N -1.119 113.369 114.554 -0.110 0.000 3.081 445 T HA 0.366 4.716 4.350 0.000 0.000 0.250 445 T C 0.240 174.905 174.700 -0.058 0.000 1.100 445 T CA -0.401 61.657 62.100 -0.069 0.000 1.038 445 T CB -0.391 68.453 68.868 -0.039 0.000 0.962 445 T HN 0.158 nan 8.240 nan 0.000 0.516 446 L N 2.418 123.603 121.223 -0.063 0.000 2.292 446 L HA 0.433 4.773 4.340 0.000 0.000 0.284 446 L C -1.319 175.490 176.870 -0.102 0.000 1.065 446 L CA -2.338 52.483 54.840 -0.033 0.000 0.806 446 L CB 1.247 43.334 42.059 0.048 0.000 1.175 446 L HN -0.111 nan 8.230 nan 0.000 0.431 447 P HA -0.154 nan 4.420 nan 0.000 0.216 447 P C 0.639 177.552 177.300 -0.644 0.000 1.150 447 P CA 1.714 64.590 63.100 -0.373 0.000 0.843 447 P CB 0.100 31.607 31.700 -0.322 0.000 0.787 448 F N -3.288 116.578 119.950 -0.139 0.000 2.729 448 F HA 0.401 4.928 4.527 0.000 0.000 0.315 448 F C 1.426 177.234 175.800 0.013 0.000 1.102 448 F CA 0.060 58.014 58.000 -0.077 0.000 1.204 448 F CB -0.118 38.805 39.000 -0.128 0.000 1.052 448 F HN -0.142 nan 8.300 nan 0.000 0.551 449 G N 1.543 110.413 108.800 0.117 0.000 2.341 449 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 449 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 449 G C -0.037 175.082 174.900 0.364 0.000 1.021 449 G CA 0.254 45.438 45.100 0.139 0.000 0.905 449 G HN 0.148 nan 8.290 nan 0.000 0.508 450 K N -0.530 120.115 120.400 0.409 0.000 2.482 450 K HA 0.745 5.065 4.320 0.000 0.000 0.257 450 K C 0.399 177.208 176.600 0.349 0.000 0.969 450 K CA -0.779 55.769 56.287 0.433 0.000 0.842 450 K CB 2.301 34.991 32.500 0.317 0.000 1.359 450 K HN 0.516 nan 8.250 nan 0.000 0.441 451 I N -1.500 119.188 120.570 0.196 0.000 3.002 451 I HA 0.608 4.779 4.170 0.000 0.000 0.310 451 I C -2.379 173.876 176.117 0.229 0.000 1.087 451 I CA -2.561 58.819 61.300 0.133 0.000 1.017 451 I CB 2.085 40.003 38.000 -0.137 0.000 1.226 451 I HN 0.284 nan 8.210 nan 0.000 0.443 452 P HA 0.356 nan 4.420 nan 0.000 0.272 452 P C -0.917 176.445 177.300 0.104 0.000 1.240 452 P CA -0.010 63.150 63.100 0.099 0.000 0.791 452 P CB 1.289 32.895 31.700 -0.155 0.000 0.978 453 I N -1.998 118.645 120.570 0.121 0.000 2.865 453 I HA 0.660 4.830 4.170 0.000 0.000 0.302 453 I C -1.459 174.731 176.117 0.121 0.000 1.140 453 I CA -1.575 59.806 61.300 0.136 0.000 1.021 453 I CB 2.281 40.382 38.000 0.167 0.000 1.233 453 I HN 0.119 nan 8.210 nan 0.000 0.427 454 L N 3.251 124.540 121.223 0.110 0.000 2.406 454 L HA 0.523 4.863 4.340 0.000 0.000 0.272 454 L C -0.861 176.098 176.870 0.147 0.000 0.980 454 L CA 0.105 55.031 54.840 0.142 0.000 0.831 454 L CB 1.900 44.028 42.059 0.116 0.000 1.253 454 L HN 0.667 nan 8.230 nan 0.000 0.406 455 E N 4.504 124.805 120.200 0.169 0.000 2.200 455 E HA 0.457 4.807 4.350 0.000 0.000 0.283 455 E C -1.097 175.596 176.600 0.154 0.000 1.015 455 E CA -0.660 55.815 56.400 0.124 0.000 0.819 455 E CB 2.068 31.823 29.700 0.092 0.000 1.081 455 E HN 0.384 nan 8.360 nan 0.000 0.397 456 V N 3.952 123.922 119.914 0.094 0.000 2.304 456 V HA 0.066 4.187 4.120 0.000 0.000 0.278 456 V C -0.411 175.656 176.094 -0.046 0.000 1.018 456 V CA -0.763 61.557 62.300 0.033 0.000 0.814 456 V CB 0.913 32.806 31.823 0.118 0.000 1.021 456 V HN 0.755 nan 8.190 nan 0.000 0.440 457 D N 4.531 124.870 120.400 -0.101 0.000 2.689 457 D HA -0.202 4.439 4.640 0.000 0.000 0.237 457 D C 1.359 177.639 176.300 -0.035 0.000 1.148 457 D CA 1.763 55.716 54.000 -0.078 0.000 0.656 457 D CB -1.064 39.686 40.800 -0.083 0.000 1.050 457 D HN 1.290 nan 8.370 nan 0.000 0.426 458 G N -1.424 107.365 108.800 -0.018 0.000 2.299 458 G HA2 -0.336 3.624 3.960 0.000 0.000 0.237 458 G HA3 -0.336 3.624 3.960 0.000 0.000 0.237 458 G C 0.389 175.293 174.900 0.005 0.000 1.027 458 G CA 0.231 45.328 45.100 -0.005 0.000 0.619 458 G HN 0.473 nan 8.290 nan 0.000 0.513 459 L N 2.388 123.613 121.223 0.004 0.000 2.319 459 L HA 0.480 4.820 4.340 0.000 0.000 0.280 459 L C 0.446 177.328 176.870 0.019 0.000 1.099 459 L CA -0.313 54.531 54.840 0.007 0.000 0.828 459 L CB 1.296 43.352 42.059 -0.006 0.000 1.150 459 L HN 0.100 nan 8.230 nan 0.000 0.442 460 T N 4.878 119.451 114.554 0.032 0.000 2.806 460 T HA 0.576 4.926 4.350 0.000 0.000 0.290 460 T C -0.008 174.731 174.700 0.064 0.000 0.966 460 T CA -0.352 61.782 62.100 0.057 0.000 1.060 460 T CB 0.842 69.751 68.868 0.068 0.000 0.927 460 T HN 0.288 nan 8.240 nan 0.000 0.485 461 L N 4.213 125.474 121.223 0.063 0.000 2.341 461 L HA 0.661 5.001 4.340 0.000 0.000 0.267 461 L C 0.155 177.109 176.870 0.140 0.000 1.009 461 L CA -1.207 53.659 54.840 0.043 0.000 0.819 461 L CB 1.739 43.731 42.059 -0.113 0.000 1.323 461 L HN 0.769 nan 8.230 nan 0.000 0.425 462 H N 0.979 120.040 119.070 -0.015 0.000 2.941 462 H HA 0.509 5.066 4.556 0.000 0.000 0.344 462 H C -1.432 173.872 175.328 -0.041 0.000 1.235 462 H CA -0.857 55.194 56.048 0.005 0.000 1.149 462 H CB 1.856 31.659 29.762 0.069 0.000 1.885 462 H HN 0.518 nan 8.280 nan 0.000 0.558 463 Q N 0.554 120.317 119.800 -0.061 0.000 2.798 463 Q HA -0.140 4.200 4.340 0.000 0.000 0.167 463 Q C 1.188 177.115 176.000 -0.121 0.000 1.478 463 Q CA 0.812 56.539 55.803 -0.126 0.000 0.498 463 Q CB -0.929 27.639 28.738 -0.282 0.000 0.665 463 Q HN 1.053 nan 8.270 nan 0.000 0.319 464 S N 1.910 117.558 115.700 -0.086 0.000 2.372 464 S HA -0.206 4.264 4.470 0.000 0.000 0.227 464 S C 1.684 176.198 174.600 -0.144 0.000 1.044 464 S CA 1.800 59.926 58.200 -0.123 0.000 1.050 464 S CB -0.137 62.998 63.200 -0.108 0.000 0.901 464 S HN 0.625 nan 8.310 nan 0.000 0.447 465 L N 1.169 122.329 121.223 -0.103 0.000 2.179 465 L HA 0.117 4.457 4.340 0.000 0.000 0.208 465 L C 3.178 179.982 176.870 -0.108 0.000 1.096 465 L CA 0.852 55.651 54.840 -0.067 0.000 0.779 465 L CB -0.880 41.176 42.059 -0.004 0.000 0.922 465 L HN 0.473 nan 8.230 nan 0.000 0.443 466 A N 0.696 123.437 122.820 -0.131 0.000 1.898 466 A HA -0.147 4.173 4.320 0.000 0.000 0.216 466 A C 2.217 179.703 177.584 -0.164 0.000 1.181 466 A CA 1.385 53.335 52.037 -0.144 0.000 0.620 466 A CB -0.537 18.343 19.000 -0.201 0.000 0.819 466 A HN 0.322 nan 8.150 nan 0.000 0.442 467 I N -0.294 120.162 120.570 -0.191 0.000 2.252 467 I HA -0.246 3.924 4.170 0.000 0.000 0.245 467 I C 2.964 178.920 176.117 -0.269 0.000 1.102 467 I CA 0.972 62.163 61.300 -0.181 0.000 1.385 467 I CB -0.329 37.559 38.000 -0.186 0.000 1.064 467 I HN 0.346 nan 8.210 nan 0.000 0.414 468 A N 0.771 123.342 122.820 -0.416 0.000 1.908 468 A HA -0.259 4.062 4.320 0.000 0.000 0.218 468 A C 2.433 179.444 177.584 -0.954 0.000 1.181 468 A CA 1.879 53.488 52.037 -0.712 0.000 0.627 468 A CB -0.655 17.869 19.000 -0.793 0.000 0.818 468 A HN 0.354 nan 8.150 nan 0.000 0.445 469 R N -2.058 117.988 120.500 -0.755 0.000 2.075 469 R HA -0.179 4.161 4.340 0.000 0.000 0.232 469 R C 2.081 178.190 176.300 -0.318 0.000 1.126 469 R CA 1.807 57.580 56.100 -0.545 0.000 0.963 469 R CB -0.509 29.694 30.300 -0.162 0.000 0.858 469 R HN 0.621 nan 8.270 nan 0.000 0.435 470 Y N 1.058 121.168 120.300 -0.317 0.000 2.128 470 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 470 Y C 1.718 177.485 175.900 -0.221 0.000 1.154 470 Y CA 1.762 59.737 58.100 -0.208 0.000 1.149 470 Y CB -0.236 38.132 38.460 -0.154 0.000 0.976 470 Y HN 0.043 nan 8.280 nan 0.000 0.505 471 L N -0.366 120.658 121.223 -0.331 0.000 2.201 471 L HA -0.140 4.200 4.340 0.000 0.000 0.212 471 L C 2.253 178.883 176.870 -0.400 0.000 1.105 471 L CA 1.729 56.321 54.840 -0.413 0.000 0.775 471 L CB -0.745 41.029 42.059 -0.475 0.000 0.913 471 L HN 0.404 nan 8.230 nan 0.000 0.440 472 T N -3.962 110.314 114.554 -0.464 0.000 3.060 472 T HA 0.002 4.353 4.350 0.000 0.000 0.249 472 T C 0.843 175.385 174.700 -0.263 0.000 1.079 472 T CA -0.309 61.555 62.100 -0.393 0.000 1.013 472 T CB 0.029 68.527 68.868 -0.617 0.000 0.975 472 T HN 0.032 nan 8.240 nan 0.000 0.518 473 K N 2.085 122.327 120.400 -0.264 0.000 2.448 473 K HA 0.029 4.349 4.320 0.000 0.000 0.278 473 K C 0.015 176.528 176.600 -0.145 0.000 1.009 473 K CA 0.167 56.349 56.287 -0.176 0.000 0.995 473 K CB 0.023 32.415 32.500 -0.179 0.000 0.917 473 K HN 0.162 nan 8.250 nan 0.000 0.481 474 N N 1.065 119.709 118.700 -0.092 0.000 2.782 474 N HA -0.176 4.564 4.740 0.000 0.000 0.251 474 N C -0.650 174.825 175.510 -0.059 0.000 1.101 474 N CA 1.609 54.619 53.050 -0.068 0.000 0.764 474 N CB -1.630 36.816 38.487 -0.070 0.000 1.122 474 N HN 0.855 nan 8.380 nan 0.000 0.561 475 T N -3.340 111.176 114.554 -0.063 0.000 2.926 475 T HA 0.434 4.785 4.350 0.000 0.000 0.289 475 T C 0.936 175.619 174.700 -0.028 0.000 1.054 475 T CA -0.196 61.881 62.100 -0.038 0.000 1.015 475 T CB 2.077 70.920 68.868 -0.043 0.000 1.167 475 T HN -0.003 nan 8.240 nan 0.000 0.526 476 D N 0.268 120.670 120.400 0.002 0.000 2.378 476 D HA -0.044 4.596 4.640 0.000 0.000 0.227 476 D C 1.497 177.751 176.300 -0.078 0.000 1.012 476 D CA 0.415 54.407 54.000 -0.014 0.000 0.905 476 D CB -0.330 40.487 40.800 0.028 0.000 0.895 476 D HN 0.534 nan 8.370 nan 0.000 0.532 477 L N -0.179 120.985 121.223 -0.099 0.000 2.492 477 L HA 0.233 4.574 4.340 0.000 0.000 0.223 477 L C 1.451 178.311 176.870 -0.017 0.000 1.132 477 L CA -0.019 54.710 54.840 -0.184 0.000 0.850 477 L CB -0.132 41.772 42.059 -0.258 0.000 0.966 477 L HN 0.026 nan 8.230 nan 0.000 0.454 478 A N -0.198 122.622 122.820 -0.001 0.000 2.257 478 A HA 0.581 4.901 4.320 0.000 0.000 0.289 478 A C 0.575 178.168 177.584 0.016 0.000 1.095 478 A CA 0.064 52.144 52.037 0.070 0.000 0.836 478 A CB 0.201 19.215 19.000 0.022 0.000 1.111 478 A HN 0.175 nan 8.150 nan 0.000 0.497 479 G N -0.887 107.927 108.800 0.023 0.000 2.636 479 G HA2 0.241 4.201 3.960 0.000 0.000 0.246 479 G HA3 0.241 4.201 3.960 0.000 0.000 0.246 479 G C 0.307 175.204 174.900 -0.006 0.000 1.216 479 G CA -0.117 44.983 45.100 0.001 0.000 0.854 479 G HN 0.833 nan 8.290 nan 0.000 0.572 480 N N -1.200 117.497 118.700 -0.005 0.000 2.494 480 N HA 0.037 4.777 4.740 0.000 0.000 0.182 480 N C 0.682 176.189 175.510 -0.005 0.000 1.076 480 N CA 0.884 53.931 53.050 -0.005 0.000 0.908 480 N CB 0.239 38.725 38.487 -0.000 0.000 0.967 480 N HN 0.644 nan 8.380 nan 0.000 0.449 481 T N -3.589 110.961 114.554 -0.007 0.000 2.841 481 T HA 0.267 4.617 4.350 0.000 0.000 0.296 481 T C 0.451 175.133 174.700 -0.030 0.000 1.166 481 T CA -0.836 61.255 62.100 -0.015 0.000 1.007 481 T CB 2.014 70.875 68.868 -0.013 0.000 1.253 481 T HN -0.150 nan 8.240 nan 0.000 0.511 482 E N 0.000 120.179 120.200 -0.036 0.000 2.110 482 E HA -0.117 4.233 4.350 0.000 0.000 0.193 482 E C 1.875 178.420 176.600 -0.091 0.000 0.988 482 E CA 1.129 57.499 56.400 -0.048 0.000 0.804 482 E CB -0.146 29.530 29.700 -0.040 0.000 0.745 482 E HN 0.489 nan 8.360 nan 0.000 0.458 483 M N 0.434 119.967 119.600 -0.112 0.000 2.132 483 M HA -0.149 4.331 4.480 0.000 0.000 0.263 483 M C 1.935 178.018 176.300 -0.361 0.000 1.065 483 M CA 1.514 56.678 55.300 -0.226 0.000 1.122 483 M CB -0.635 31.869 32.600 -0.160 0.000 1.365 483 M HN 0.096 nan 8.290 nan 0.000 0.411 484 E N -0.222 119.891 120.200 -0.145 0.000 2.150 484 E HA -0.204 4.146 4.350 0.000 0.000 0.193 484 E C 2.043 178.622 176.600 -0.036 0.000 0.985 484 E CA 0.875 57.263 56.400 -0.021 0.000 0.814 484 E CB -0.061 29.670 29.700 0.052 0.000 0.752 484 E HN 0.561 nan 8.360 nan 0.000 0.466 485 Q N -0.221 119.546 119.800 -0.056 0.000 2.167 485 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 485 Q C 2.280 178.250 176.000 -0.049 0.000 0.970 485 Q CA 1.121 56.911 55.803 -0.022 0.000 0.855 485 Q CB -0.162 28.573 28.738 -0.006 0.000 0.911 485 Q HN 0.323 nan 8.270 nan 0.000 0.438 486 C N 0.182 119.408 119.300 -0.122 0.000 2.446 486 C HA -0.132 4.328 4.460 0.000 0.000 0.277 486 C C 2.402 177.342 174.990 -0.082 0.000 1.275 486 C CA 0.604 59.546 59.018 -0.126 0.000 1.727 486 C CB -0.821 26.808 27.740 -0.184 0.000 2.010 486 C HN 0.547 nan 8.230 nan 0.000 0.486 487 H N 0.074 119.133 119.070 -0.017 0.000 2.353 487 H HA -0.066 4.491 4.556 0.000 0.000 0.300 487 H C 2.384 177.657 175.328 -0.091 0.000 1.090 487 H CA 1.983 58.026 56.048 -0.008 0.000 1.327 487 H CB -0.900 28.902 29.762 0.067 0.000 1.383 487 H HN 0.401 nan 8.280 nan 0.000 0.508 488 V N 1.421 121.330 119.914 -0.007 0.000 2.261 488 V HA -0.233 3.887 4.120 0.000 0.000 0.246 488 V C 2.126 178.011 176.094 -0.349 0.000 1.047 488 V CA 2.094 64.260 62.300 -0.222 0.000 1.015 488 V CB -0.358 31.313 31.823 -0.254 0.000 0.642 488 V HN 0.334 nan 8.190 nan 0.000 0.446 489 D N 0.287 120.560 120.400 -0.212 0.000 2.123 489 D HA -0.152 4.488 4.640 0.000 0.000 0.196 489 D C 2.201 178.403 176.300 -0.165 0.000 0.992 489 D CA 1.733 55.626 54.000 -0.179 0.000 0.833 489 D CB -0.366 40.409 40.800 -0.042 0.000 0.954 489 D HN 0.451 nan 8.370 nan 0.000 0.455 490 A N 0.949 123.705 122.820 -0.108 0.000 1.902 490 A HA -0.143 4.177 4.320 0.000 0.000 0.217 490 A C 2.229 179.729 177.584 -0.140 0.000 1.181 490 A CA 0.801 52.786 52.037 -0.086 0.000 0.623 490 A CB -0.464 18.520 19.000 -0.026 0.000 0.818 490 A HN 0.116 nan 8.150 nan 0.000 0.443 491 I N -0.062 120.388 120.570 -0.200 0.000 2.179 491 I HA -0.179 3.991 4.170 0.000 0.000 0.242 491 I C 2.549 178.579 176.117 -0.145 0.000 1.088 491 I CA 1.210 62.368 61.300 -0.236 0.000 1.357 491 I CB -1.225 36.613 38.000 -0.269 0.000 1.051 491 I HN 0.140 nan 8.210 nan 0.000 0.409 492 V N 1.028 120.800 119.914 -0.237 0.000 2.332 492 V HA -0.286 3.834 4.120 0.000 0.000 0.248 492 V C 2.157 178.213 176.094 -0.062 0.000 1.055 492 V CA 1.977 64.141 62.300 -0.227 0.000 1.038 492 V CB -0.648 30.759 31.823 -0.692 0.000 0.651 492 V HN 0.318 nan 8.190 nan 0.000 0.450 493 D N -0.499 119.850 120.400 -0.084 0.000 2.144 493 D HA -0.110 4.530 4.640 0.000 0.000 0.200 493 D C 2.317 178.645 176.300 0.047 0.000 0.978 493 D CA 1.530 55.526 54.000 -0.008 0.000 0.833 493 D CB -0.268 40.517 40.800 -0.024 0.000 0.961 493 D HN 0.370 nan 8.370 nan 0.000 0.470 494 T N 0.591 115.155 114.554 0.016 0.000 2.746 494 T HA -0.059 4.292 4.350 0.000 0.000 0.267 494 T C 2.144 176.917 174.700 0.121 0.000 1.039 494 T CA 0.588 62.707 62.100 0.031 0.000 1.142 494 T CB -0.188 68.648 68.868 -0.054 0.000 0.866 494 T HN 0.118 nan 8.240 nan 0.000 0.444 495 L N 0.618 121.937 121.223 0.159 0.000 2.027 495 L HA -0.094 4.246 4.340 0.000 0.000 0.206 495 L C 2.536 179.600 176.870 0.324 0.000 1.074 495 L CA 1.407 56.403 54.840 0.259 0.000 0.745 495 L CB -0.508 41.727 42.059 0.294 0.000 0.898 495 L HN 0.215 nan 8.230 nan 0.000 0.433 496 D N -0.064 120.555 120.400 0.366 0.000 2.117 496 D HA -0.204 4.436 4.640 0.000 0.000 0.197 496 D C 1.721 178.163 176.300 0.238 0.000 0.987 496 D CA 1.138 55.343 54.000 0.342 0.000 0.829 496 D CB 0.099 41.065 40.800 0.276 0.000 0.961 496 D HN 0.184 nan 8.370 nan 0.000 0.460 497 D N -0.723 119.795 120.400 0.196 0.000 2.123 497 D HA -0.177 4.463 4.640 0.000 0.000 0.196 497 D C 1.705 178.124 176.300 0.197 0.000 0.992 497 D CA 0.620 54.715 54.000 0.159 0.000 0.833 497 D CB -0.454 40.422 40.800 0.126 0.000 0.954 497 D HN 0.255 nan 8.370 nan 0.000 0.455 498 F N 1.068 121.082 119.950 0.106 0.000 2.084 498 F HA -0.151 4.376 4.527 0.000 0.000 0.296 498 F C 2.205 178.142 175.800 0.229 0.000 1.111 498 F CA 1.118 59.190 58.000 0.119 0.000 1.224 498 F CB -0.235 38.846 39.000 0.135 0.000 0.991 498 F HN -0.181 nan 8.300 nan 0.000 0.471 499 M N -0.381 119.364 119.600 0.241 0.000 2.202 499 M HA -0.168 4.312 4.480 0.000 0.000 0.262 499 M C 2.183 178.695 176.300 0.353 0.000 1.063 499 M CA 1.264 56.727 55.300 0.272 0.000 1.097 499 M CB -1.795 30.945 32.600 0.233 0.000 1.382 499 M HN 0.082 nan 8.290 nan 0.000 0.413 500 S N -0.381 115.454 115.700 0.225 0.000 2.515 500 S HA -0.069 4.401 4.470 0.000 0.000 0.231 500 S C 1.991 176.620 174.600 0.048 0.000 0.987 500 S CA 0.439 58.758 58.200 0.198 0.000 0.936 500 S CB -0.363 62.927 63.200 0.150 0.000 0.766 500 S HN 0.511 nan 8.310 nan 0.000 0.528 501 C N 0.827 120.058 119.300 -0.115 0.000 2.448 501 C HA 0.200 4.660 4.460 0.000 0.000 0.280 501 C C 0.803 175.464 174.990 -0.550 0.000 1.398 501 C CA -0.488 58.331 59.018 -0.331 0.000 1.774 501 C CB -1.310 26.139 27.740 -0.484 0.000 1.888 501 C HN 0.404 nan 8.230 nan 0.000 0.519 502 F N 2.649 122.180 119.950 -0.699 0.000 2.484 502 F HA 0.236 4.764 4.527 0.000 0.000 0.360 502 F C -1.441 173.817 175.800 -0.904 0.000 1.101 502 F CA -2.083 55.208 58.000 -1.183 0.000 1.251 502 F CB 0.103 37.854 39.000 -2.082 0.000 1.132 502 F HN 0.044 nan 8.300 nan 0.000 0.570 503 P HA 0.012 nan 4.420 nan 0.000 0.225 503 P C 0.155 177.491 177.300 0.060 0.000 1.813 503 P CA -0.031 63.007 63.100 -0.103 0.000 1.013 503 P CB -0.367 31.319 31.700 -0.024 0.000 1.961 504 W N 2.187 123.603 121.300 0.193 0.000 2.342 504 W HA -0.101 4.559 4.660 0.000 0.000 0.297 504 W C 2.167 178.750 176.519 0.106 0.000 1.213 504 W CA 0.952 58.407 57.345 0.184 0.000 1.251 504 W CB -0.814 28.715 29.460 0.114 0.000 1.136 504 W HN 0.251 nan 8.180 nan 0.000 0.526 505 A N -0.208 122.783 122.820 0.286 0.000 2.308 505 A HA 0.102 4.422 4.320 0.000 0.000 0.217 505 A C 0.400 178.054 177.584 0.117 0.000 1.216 505 A CA -0.074 52.066 52.037 0.171 0.000 0.864 505 A CB -0.434 18.659 19.000 0.155 0.000 0.902 505 A HN 0.004 nan 8.150 nan 0.000 0.499 506 E N 1.000 121.266 120.200 0.111 0.000 2.351 506 E HA 0.104 4.454 4.350 0.000 0.000 0.266 506 E C 0.851 177.480 176.600 0.049 0.000 1.031 506 E CA 0.162 56.603 56.400 0.069 0.000 0.911 506 E CB 0.480 30.215 29.700 0.059 0.000 0.986 506 E HN 0.118 nan 8.360 nan 0.000 0.446 507 K N 3.370 123.794 120.400 0.039 0.000 2.243 507 K HA 0.020 4.340 4.320 0.000 0.000 0.201 507 K C -0.064 176.544 176.600 0.014 0.000 1.051 507 K CA 0.539 56.842 56.287 0.026 0.000 0.970 507 K CB 0.116 32.633 32.500 0.027 0.000 0.755 507 K HN 0.411 nan 8.250 nan 0.000 0.465 508 K N 2.217 122.625 120.400 0.014 0.000 2.237 508 K HA 0.009 4.330 4.320 0.000 0.000 0.283 508 K C 0.836 177.435 176.600 -0.002 0.000 1.080 508 K CA -0.061 56.230 56.287 0.007 0.000 0.965 508 K CB 0.569 33.074 32.500 0.008 0.000 1.098 508 K HN -0.099 nan 8.250 nan 0.000 0.434 509 Q N 2.054 121.848 119.800 -0.009 0.000 2.234 509 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 509 Q C 1.397 177.385 176.000 -0.020 0.000 0.980 509 Q CA 1.859 57.648 55.803 -0.025 0.000 0.869 509 Q CB 0.047 28.770 28.738 -0.024 0.000 0.912 509 Q HN 0.677 nan 8.270 nan 0.000 0.436 510 D N -1.316 119.080 120.400 -0.008 0.000 2.077 510 D HA -0.136 4.504 4.640 0.000 0.000 0.196 510 D C 1.715 178.015 176.300 0.000 0.000 0.986 510 D CA 1.447 55.445 54.000 -0.003 0.000 0.829 510 D CB -0.619 40.181 40.800 -0.001 0.000 0.983 510 D HN 0.180 nan 8.370 nan 0.000 0.453 511 V N 1.241 121.156 119.914 0.001 0.000 2.358 511 V HA -0.219 3.901 4.120 0.000 0.000 0.246 511 V C 2.770 178.874 176.094 0.017 0.000 1.047 511 V CA 1.805 64.106 62.300 0.003 0.000 1.035 511 V CB -0.773 31.050 31.823 0.000 0.000 0.658 511 V HN 0.212 nan 8.190 nan 0.000 0.452 512 K N 0.347 120.758 120.400 0.020 0.000 2.009 512 K HA -0.285 4.035 4.320 0.000 0.000 0.210 512 K C 2.229 178.874 176.600 0.075 0.000 1.049 512 K CA 2.155 58.474 56.287 0.053 0.000 0.929 512 K CB -0.142 32.345 32.500 -0.021 0.000 0.714 512 K HN 0.416 nan 8.250 nan 0.000 0.440 513 E N 0.710 120.902 120.200 -0.014 0.000 2.110 513 E HA -0.224 4.126 4.350 0.000 0.000 0.193 513 E C 2.055 178.699 176.600 0.074 0.000 0.988 513 E CA 1.314 57.712 56.400 -0.003 0.000 0.804 513 E CB -0.108 29.581 29.700 -0.018 0.000 0.745 513 E HN 0.299 nan 8.360 nan 0.000 0.458 514 Q N -0.197 119.632 119.800 0.048 0.000 2.050 514 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 514 Q C 2.060 178.079 176.000 0.031 0.000 0.980 514 Q CA 1.832 57.658 55.803 0.037 0.000 0.840 514 Q CB -0.242 28.502 28.738 0.010 0.000 0.898 514 Q HN 0.390 nan 8.270 nan 0.000 0.424 515 M N -0.266 119.345 119.600 0.019 0.000 2.200 515 M HA -0.033 4.447 4.480 0.000 0.000 0.265 515 M C 1.589 177.814 176.300 -0.125 0.000 1.066 515 M CA 1.186 56.437 55.300 -0.082 0.000 1.127 515 M CB -0.586 31.933 32.600 -0.137 0.000 1.379 515 M HN 0.144 nan 8.290 nan 0.000 0.420 516 F N 0.283 120.130 119.950 -0.172 0.000 2.102 516 F HA -0.181 4.346 4.527 0.000 0.000 0.298 516 F C 2.367 178.160 175.800 -0.011 0.000 1.105 516 F CA 2.072 60.010 58.000 -0.104 0.000 1.239 516 F CB -1.136 37.817 39.000 -0.078 0.000 0.991 516 F HN 0.345 nan 8.300 nan 0.000 0.474 517 N N 0.099 118.924 118.700 0.208 0.000 2.166 517 N HA -0.177 4.563 4.740 0.000 0.000 0.186 517 N C 1.757 177.365 175.510 0.164 0.000 1.019 517 N CA 1.495 54.650 53.050 0.174 0.000 0.856 517 N CB -0.155 38.419 38.487 0.144 0.000 0.993 517 N HN 0.213 nan 8.380 nan 0.000 0.426 518 E N 0.156 120.416 120.200 0.100 0.000 2.051 518 E HA -0.149 4.201 4.350 0.000 0.000 0.192 518 E C 2.086 178.756 176.600 0.117 0.000 0.991 518 E CA 0.914 57.380 56.400 0.111 0.000 0.799 518 E CB -0.260 29.409 29.700 -0.051 0.000 0.748 518 E HN 0.464 nan 8.360 nan 0.000 0.449 519 L N 0.551 121.720 121.223 -0.090 0.000 2.046 519 L HA -0.184 4.156 4.340 0.000 0.000 0.208 519 L C 2.591 179.557 176.870 0.161 0.000 1.077 519 L CA 0.904 55.650 54.840 -0.157 0.000 0.747 519 L CB -0.358 41.130 42.059 -0.952 0.000 0.896 519 L HN 0.107 nan 8.230 nan 0.000 0.432 520 L N -1.307 120.032 121.223 0.192 0.000 2.179 520 L HA -0.110 4.230 4.340 0.000 0.000 0.208 520 L C 2.498 179.477 176.870 0.182 0.000 1.096 520 L CA 1.066 56.074 54.840 0.281 0.000 0.779 520 L CB -0.649 41.586 42.059 0.294 0.000 0.922 520 L HN 0.231 nan 8.230 nan 0.000 0.443 521 T N -1.577 113.065 114.554 0.146 0.000 2.809 521 T HA -0.083 4.267 4.350 0.000 0.000 0.260 521 T C 1.536 176.143 174.700 -0.155 0.000 1.039 521 T CA 1.255 63.345 62.100 -0.016 0.000 1.141 521 T CB -0.129 68.706 68.868 -0.055 0.000 0.869 521 T HN 0.163 nan 8.240 nan 0.000 0.437 522 Y N 1.368 121.697 120.300 0.049 0.000 2.284 522 Y HA 0.227 4.777 4.550 0.000 0.000 0.293 522 Y C 2.399 178.354 175.900 0.092 0.000 1.140 522 Y CA 0.322 58.454 58.100 0.053 0.000 1.153 522 Y CB -0.583 37.924 38.460 0.080 0.000 1.114 522 Y HN 0.097 nan 8.280 nan 0.000 0.521 523 N N 0.501 119.396 118.700 0.326 0.000 2.106 523 N HA -0.137 4.604 4.740 0.000 0.000 0.188 523 N C 1.955 177.521 175.510 0.093 0.000 1.029 523 N CA 1.416 54.637 53.050 0.285 0.000 0.848 523 N CB -0.574 38.134 38.487 0.368 0.000 1.007 523 N HN 0.331 nan 8.380 nan 0.000 0.423 524 A N 1.435 124.339 122.820 0.141 0.000 1.892 524 A HA -0.118 4.202 4.320 0.000 0.000 0.218 524 A C -0.121 177.412 177.584 -0.086 0.000 1.188 524 A CA 1.628 53.651 52.037 -0.022 0.000 0.631 524 A CB -1.660 17.485 19.000 0.241 0.000 0.822 524 A HN 0.214 nan 8.150 nan 0.000 0.447 525 P HA -0.167 nan 4.420 nan 0.000 0.216 525 P C 1.142 178.357 177.300 -0.141 0.000 1.150 525 P CA 1.486 64.523 63.100 -0.106 0.000 0.837 525 P CB -0.228 31.358 31.700 -0.190 0.000 0.786 526 H N -1.227 117.818 119.070 -0.042 0.000 2.353 526 H HA -0.074 4.482 4.556 0.000 0.000 0.300 526 H C 1.934 177.183 175.328 -0.131 0.000 1.090 526 H CA 1.127 57.139 56.048 -0.060 0.000 1.327 526 H CB -0.986 28.752 29.762 -0.039 0.000 1.383 526 H HN 0.052 nan 8.280 nan 0.000 0.508 527 L N 0.425 121.586 121.223 -0.103 0.000 2.046 527 L HA -0.139 4.201 4.340 0.000 0.000 0.208 527 L C 2.169 178.894 176.870 -0.241 0.000 1.077 527 L CA 1.320 56.022 54.840 -0.230 0.000 0.747 527 L CB -0.482 41.288 42.059 -0.482 0.000 0.896 527 L HN 0.050 nan 8.230 nan 0.000 0.432 528 M N -0.939 118.514 119.600 -0.246 0.000 2.108 528 M HA -0.206 4.275 4.480 0.000 0.000 0.261 528 M C 2.332 178.302 176.300 -0.549 0.000 1.066 528 M CA 1.662 56.729 55.300 -0.389 0.000 1.107 528 M CB -1.374 31.026 32.600 -0.333 0.000 1.356 528 M HN 0.410 nan 8.290 nan 0.000 0.406 529 Q N 1.005 120.628 119.800 -0.295 0.000 2.079 529 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 529 Q C 1.453 177.385 176.000 -0.112 0.000 0.974 529 Q CA 1.790 57.519 55.803 -0.123 0.000 0.840 529 Q CB -0.300 28.468 28.738 0.051 0.000 0.898 529 Q HN 0.396 nan 8.270 nan 0.000 0.430 530 D N -0.322 120.013 120.400 -0.107 0.000 2.117 530 D HA -0.131 4.509 4.640 0.000 0.000 0.197 530 D C 1.885 178.117 176.300 -0.114 0.000 0.987 530 D CA 1.025 54.975 54.000 -0.084 0.000 0.829 530 D CB -0.125 40.623 40.800 -0.086 0.000 0.961 530 D HN 0.300 nan 8.370 nan 0.000 0.460 531 L N 0.534 121.623 121.223 -0.223 0.000 2.056 531 L HA -0.158 4.182 4.340 0.000 0.000 0.207 531 L C 2.206 178.940 176.870 -0.227 0.000 1.078 531 L CA 0.998 55.666 54.840 -0.287 0.000 0.749 531 L CB -0.267 41.490 42.059 -0.504 0.000 0.901 531 L HN -0.051 nan 8.230 nan 0.000 0.433 532 D N -0.415 119.832 120.400 -0.256 0.000 2.117 532 D HA -0.161 4.479 4.640 0.000 0.000 0.197 532 D C 2.036 178.298 176.300 -0.063 0.000 0.987 532 D CA 1.572 55.480 54.000 -0.154 0.000 0.829 532 D CB 0.134 40.883 40.800 -0.085 0.000 0.961 532 D HN 0.149 nan 8.370 nan 0.000 0.460 533 T N -0.732 113.797 114.554 -0.041 0.000 2.777 533 T HA -0.170 4.181 4.350 0.000 0.000 0.266 533 T C 1.693 176.381 174.700 -0.020 0.000 1.040 533 T CA 1.047 63.135 62.100 -0.020 0.000 1.141 533 T CB -0.535 68.329 68.868 -0.007 0.000 0.868 533 T HN 0.266 nan 8.240 nan 0.000 0.444 534 Y N 1.313 121.536 120.300 -0.129 0.000 2.181 534 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 534 Y C 2.123 177.943 175.900 -0.134 0.000 1.146 534 Y CA 0.960 58.978 58.100 -0.136 0.000 1.164 534 Y CB -0.328 38.037 38.460 -0.158 0.000 0.982 534 Y HN 0.102 nan 8.280 nan 0.000 0.515 535 L N 0.047 121.285 121.223 0.025 0.000 2.056 535 L HA 0.135 4.475 4.340 0.000 0.000 0.207 535 L C 1.700 178.513 176.870 -0.096 0.000 1.078 535 L CA 1.665 56.480 54.840 -0.042 0.000 0.749 535 L CB -1.155 40.862 42.059 -0.070 0.000 0.901 535 L HN 0.515 nan 8.230 nan 0.000 0.433 536 G N -0.956 107.794 108.800 -0.084 0.000 2.566 536 G HA2 -0.347 3.613 3.960 0.000 0.000 0.280 536 G HA3 -0.347 3.613 3.960 0.000 0.000 0.280 536 G C 0.736 175.597 174.900 -0.066 0.000 1.225 536 G CA 0.047 45.100 45.100 -0.078 0.000 0.966 536 G HN 0.921 nan 8.290 nan 0.000 0.560 537 G N 0.112 108.873 108.800 -0.064 0.000 3.371 537 G HA2 0.449 4.409 3.960 0.000 0.000 0.248 537 G HA3 0.449 4.409 3.960 0.000 0.000 0.248 537 G C 0.777 175.637 174.900 -0.067 0.000 1.161 537 G CA 0.501 45.566 45.100 -0.058 0.000 0.796 537 G HN 0.653 nan 8.290 nan 0.000 0.539 538 R N -0.046 120.410 120.500 -0.073 0.000 2.615 538 R HA 0.256 4.596 4.340 0.000 0.000 0.270 538 R C 0.789 177.021 176.300 -0.114 0.000 1.081 538 R CA -0.304 55.754 56.100 -0.069 0.000 1.154 538 R CB 1.116 31.387 30.300 -0.048 0.000 1.063 538 R HN 0.192 nan 8.270 nan 0.000 0.519 539 E N 0.676 120.781 120.200 -0.157 0.000 2.072 539 E HA -0.118 4.232 4.350 0.000 0.000 0.191 539 E C -0.260 175.965 176.600 -0.624 0.000 0.985 539 E CA 1.242 57.381 56.400 -0.434 0.000 0.801 539 E CB 0.219 29.608 29.700 -0.518 0.000 0.750 539 E HN 0.370 nan 8.360 nan 0.000 0.452 540 W N -1.031 120.281 121.300 0.019 0.000 2.929 540 W HA 0.353 5.013 4.660 0.000 0.000 0.345 540 W C 0.814 177.338 176.519 0.009 0.000 1.151 540 W CA -0.816 56.545 57.345 0.026 0.000 1.111 540 W CB 0.393 29.867 29.460 0.024 0.000 1.449 540 W HN -0.224 nan 8.180 nan 0.000 0.572 541 L N 0.974 122.366 121.223 0.282 0.000 2.046 541 L HA -0.025 4.315 4.340 0.000 0.000 0.208 541 L C 0.187 177.171 176.870 0.190 0.000 1.077 541 L CA 1.352 56.306 54.840 0.190 0.000 0.747 541 L CB -0.350 41.788 42.059 0.132 0.000 0.896 541 L HN 0.249 nan 8.230 nan 0.000 0.432 542 I N -1.138 119.525 120.570 0.156 0.000 2.498 542 I HA 0.561 4.731 4.170 0.000 0.000 0.290 542 I C 0.595 176.768 176.117 0.093 0.000 1.032 542 I CA -0.204 61.162 61.300 0.110 0.000 1.073 542 I CB 1.422 39.479 38.000 0.094 0.000 1.251 542 I HN 0.149 nan 8.210 nan 0.000 0.426 543 G N 5.503 114.348 108.800 0.076 0.000 2.601 543 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 543 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 543 G C 0.172 175.143 174.900 0.119 0.000 1.294 543 G CA 0.296 45.438 45.100 0.070 0.000 0.912 543 G HN 0.735 nan 8.290 nan 0.000 0.574 544 M N 0.346 120.013 119.600 0.112 0.000 2.404 544 M HA 0.584 5.064 4.480 0.000 0.000 0.271 544 M C 0.599 177.038 176.300 0.233 0.000 1.128 544 M CA -0.084 55.327 55.300 0.186 0.000 0.982 544 M CB -0.318 32.352 32.600 0.117 0.000 1.445 544 M HN 1.593 nan 8.290 nan 0.000 0.495 545 S N -1.562 114.153 115.700 0.025 0.000 2.607 545 S HA 0.734 5.204 4.470 0.000 0.000 0.273 545 S C -0.586 173.450 174.600 -0.940 0.000 1.148 545 S CA -1.011 56.954 58.200 -0.393 0.000 0.833 545 S CB 1.618 64.690 63.200 -0.214 0.000 1.130 545 S HN 0.159 nan 8.310 nan 0.000 0.470 546 V N 2.690 121.628 119.914 -1.627 0.000 2.673 546 V HA 0.515 4.635 4.120 0.000 0.000 0.303 546 V C 0.396 176.048 176.094 -0.738 0.000 1.046 546 V CA 1.323 62.754 62.300 -1.448 0.000 1.126 546 V CB 0.505 31.415 31.823 -1.523 0.000 0.934 546 V HN 1.345 nan 8.190 nan 0.000 0.487 547 T N 4.357 118.587 114.554 -0.539 0.000 2.864 547 T HA 0.393 4.744 4.350 0.000 0.000 0.289 547 T C 0.706 175.105 174.700 -0.502 0.000 1.082 547 T CA -0.196 61.657 62.100 -0.411 0.000 1.009 547 T CB 1.368 70.101 68.868 -0.225 0.000 1.234 547 T HN 0.875 nan 8.240 nan 0.000 0.526 548 W N 0.224 121.185 121.300 -0.566 0.000 2.611 548 W HA 0.239 4.899 4.660 0.000 0.000 0.251 548 W C 1.399 177.833 176.519 -0.143 0.000 1.265 548 W CA 0.439 57.480 57.345 -0.507 0.000 1.295 548 W CB -1.679 27.587 29.460 -0.324 0.000 1.129 548 W HN 0.797 nan 8.180 nan 0.000 0.630 549 A N 1.606 124.174 122.820 -0.420 0.000 1.930 549 A HA -0.182 4.138 4.320 0.000 0.000 0.217 549 A C 1.860 179.487 177.584 0.072 0.000 1.175 549 A CA 1.771 53.634 52.037 -0.289 0.000 0.627 549 A CB -0.731 18.080 19.000 -0.315 0.000 0.815 549 A HN 0.155 nan 8.150 nan 0.000 0.443 550 D N -0.620 119.845 120.400 0.108 0.000 2.144 550 D HA -0.105 4.536 4.640 0.000 0.000 0.200 550 D C 1.599 178.219 176.300 0.534 0.000 0.978 550 D CA 0.940 55.153 54.000 0.356 0.000 0.833 550 D CB -0.318 40.725 40.800 0.404 0.000 0.961 550 D HN 0.376 nan 8.370 nan 0.000 0.470 551 F N 0.667 120.766 119.950 0.248 0.000 2.095 551 F HA -0.189 4.338 4.527 0.000 0.000 0.298 551 F C 2.398 178.310 175.800 0.185 0.000 1.104 551 F CA 0.378 58.541 58.000 0.270 0.000 1.232 551 F CB -1.361 37.809 39.000 0.283 0.000 0.987 551 F HN 0.003 nan 8.300 nan 0.000 0.475 552 Y N -0.447 120.008 120.300 0.258 0.000 2.224 552 Y HA -0.265 4.286 4.550 0.000 0.000 0.289 552 Y C 2.524 178.507 175.900 0.138 0.000 1.146 552 Y CA 1.331 59.500 58.100 0.115 0.000 1.182 552 Y CB -0.793 37.700 38.460 0.056 0.000 0.983 552 Y HN 0.271 nan 8.280 nan 0.000 0.524 553 W N 1.189 122.549 121.300 0.101 0.000 2.355 553 W HA -0.272 4.388 4.660 0.000 0.000 0.309 553 W C 2.031 178.562 176.519 0.021 0.000 1.206 553 W CA 1.859 59.221 57.345 0.028 0.000 1.284 553 W CB -0.292 29.211 29.460 0.072 0.000 1.145 553 W HN 0.240 nan 8.180 nan 0.000 0.502 554 E N 1.134 121.234 120.200 -0.167 0.000 2.058 554 E HA -0.256 4.094 4.350 0.000 0.000 0.194 554 E C 1.960 178.384 176.600 -0.294 0.000 0.997 554 E CA 2.619 58.866 56.400 -0.256 0.000 0.801 554 E CB -0.987 28.783 29.700 0.117 0.000 0.746 554 E HN 0.424 nan 8.360 nan 0.000 0.450 555 I N -0.096 120.310 120.570 -0.274 0.000 2.202 555 I HA -0.306 3.864 4.170 0.000 0.000 0.242 555 I C 2.424 178.329 176.117 -0.355 0.000 1.091 555 I CA 0.964 62.064 61.300 -0.334 0.000 1.368 555 I CB -0.340 37.407 38.000 -0.422 0.000 1.058 555 I HN 0.298 nan 8.210 nan 0.000 0.410 556 C N 0.578 119.608 119.300 -0.450 0.000 2.432 556 C HA -0.156 4.304 4.460 0.000 0.000 0.277 556 C C 3.339 178.142 174.990 -0.311 0.000 1.249 556 C CA 1.500 60.298 59.018 -0.367 0.000 1.725 556 C CB -1.109 26.439 27.740 -0.320 0.000 2.028 556 C HN 0.651 nan 8.230 nan 0.000 0.477 557 S N 0.210 115.567 115.700 -0.573 0.000 2.399 557 S HA -0.179 4.291 4.470 0.000 0.000 0.231 557 S C 1.532 175.947 174.600 -0.309 0.000 1.022 557 S CA 2.100 59.940 58.200 -0.601 0.000 0.983 557 S CB -1.020 61.385 63.200 -1.325 0.000 0.803 557 S HN 0.631 nan 8.310 nan 0.000 0.480 558 T N 2.187 116.573 114.554 -0.279 0.000 2.684 558 T HA -0.093 4.257 4.350 0.000 0.000 0.267 558 T C 1.956 176.612 174.700 -0.074 0.000 1.036 558 T CA 2.055 64.066 62.100 -0.147 0.000 1.148 558 T CB -0.954 67.845 68.868 -0.116 0.000 0.863 558 T HN 0.572 nan 8.240 nan 0.000 0.436 559 T N 2.009 116.524 114.554 -0.064 0.000 2.857 559 T HA 0.131 4.481 4.350 0.000 0.000 0.266 559 T C 1.967 176.777 174.700 0.184 0.000 1.048 559 T CA 0.638 62.767 62.100 0.049 0.000 1.139 559 T CB -0.314 68.553 68.868 -0.001 0.000 0.874 559 T HN 0.242 nan 8.240 nan 0.000 0.455 560 L N 0.507 121.783 121.223 0.088 0.000 2.093 560 L HA 0.003 4.343 4.340 0.000 0.000 0.208 560 L C 2.316 179.301 176.870 0.193 0.000 1.085 560 L CA 1.037 55.967 54.840 0.150 0.000 0.755 560 L CB -0.541 41.591 42.059 0.123 0.000 0.904 560 L HN 0.253 nan 8.230 nan 0.000 0.435 561 L N -0.969 120.306 121.223 0.087 0.000 2.265 561 L HA -0.164 4.176 4.340 0.000 0.000 0.215 561 L C 2.387 179.284 176.870 0.044 0.000 1.117 561 L CA 0.390 55.267 54.840 0.062 0.000 0.782 561 L CB -0.351 41.709 42.059 0.003 0.000 0.914 561 L HN 0.085 nan 8.230 nan 0.000 0.441 562 V N -0.813 119.116 119.914 0.026 0.000 2.427 562 V HA -0.244 3.876 4.120 0.000 0.000 0.248 562 V C 1.881 177.820 176.094 -0.257 0.000 1.051 562 V CA 1.830 64.031 62.300 -0.166 0.000 1.048 562 V CB -0.435 31.195 31.823 -0.321 0.000 0.666 562 V HN 0.308 nan 8.190 nan 0.000 0.456 563 F N -0.363 119.631 119.950 0.074 0.000 2.656 563 F HA 0.292 4.819 4.527 0.000 0.000 0.291 563 F C 1.321 177.181 175.800 0.100 0.000 1.122 563 F CA 0.333 58.395 58.000 0.103 0.000 1.427 563 F CB 0.332 39.440 39.000 0.179 0.000 1.125 563 F HN -0.036 nan 8.300 nan 0.000 0.583 564 K N 1.718 122.272 120.400 0.257 0.000 2.814 564 K HA 0.218 4.538 4.320 0.000 0.000 0.205 564 K C -2.331 174.342 176.600 0.121 0.000 1.093 564 K CA -1.501 54.895 56.287 0.182 0.000 1.035 564 K CB 1.092 33.718 32.500 0.209 0.000 1.220 564 K HN -0.207 nan 8.250 nan 0.000 0.576 565 P HA -0.178 nan 4.420 nan 0.000 0.221 565 P C 0.364 177.698 177.300 0.057 0.000 1.145 565 P CA 1.188 64.319 63.100 0.052 0.000 0.795 565 P CB 0.202 31.919 31.700 0.027 0.000 0.775 566 D N -0.611 119.828 120.400 0.064 0.000 2.328 566 D HA -0.040 4.601 4.640 0.000 0.000 0.221 566 D C 1.769 178.118 176.300 0.081 0.000 1.072 566 D CA -0.290 53.745 54.000 0.058 0.000 0.850 566 D CB -0.718 40.107 40.800 0.041 0.000 0.922 566 D HN 0.025 nan 8.370 nan 0.000 0.516 567 L N 0.328 121.616 121.223 0.107 0.000 2.064 567 L HA -0.168 4.172 4.340 0.000 0.000 0.216 567 L C 1.571 178.552 176.870 0.184 0.000 1.077 567 L CA 1.797 56.723 54.840 0.143 0.000 0.766 567 L CB -0.236 41.917 42.059 0.156 0.000 0.890 567 L HN 0.141 nan 8.230 nan 0.000 0.435 568 L N -1.050 120.279 121.223 0.176 0.000 2.965 568 L HA 0.170 4.510 4.340 0.000 0.000 0.254 568 L C 0.969 177.920 176.870 0.135 0.000 1.220 568 L CA -0.350 54.626 54.840 0.225 0.000 1.023 568 L CB -0.249 41.954 42.059 0.239 0.000 1.355 568 L HN 0.058 nan 8.230 nan 0.000 0.545 569 D N 0.701 121.145 120.400 0.073 0.000 2.264 569 D HA -0.124 4.516 4.640 0.000 0.000 0.208 569 D C 1.288 177.557 176.300 -0.051 0.000 0.966 569 D CA 1.274 55.283 54.000 0.015 0.000 0.864 569 D CB 0.041 40.845 40.800 0.007 0.000 0.933 569 D HN 0.409 nan 8.370 nan 0.000 0.499 570 N N -0.600 118.013 118.700 -0.146 0.000 2.230 570 N HA 0.014 4.754 4.740 0.000 0.000 0.202 570 N C -0.338 174.815 175.510 -0.595 0.000 1.119 570 N CA -0.008 52.830 53.050 -0.354 0.000 0.851 570 N CB 0.566 38.787 38.487 -0.443 0.000 0.990 570 N HN 0.142 nan 8.380 nan 0.000 0.497 571 H N 0.098 119.180 119.070 0.021 0.000 2.380 571 H HA 0.153 4.709 4.556 0.000 0.000 0.231 571 H C -1.842 173.507 175.328 0.035 0.000 1.415 571 H CA -1.441 54.619 56.048 0.020 0.000 1.433 571 H CB 1.124 30.901 29.762 0.024 0.000 1.544 571 H HN 0.163 nan 8.280 nan 0.000 0.503 572 P HA -0.171 nan 4.420 nan 0.000 0.216 572 P C 1.459 178.803 177.300 0.074 0.000 1.150 572 P CA 0.977 64.117 63.100 0.066 0.000 0.837 572 P CB 0.473 32.189 31.700 0.026 0.000 0.786 573 R N -0.505 120.032 120.500 0.062 0.000 2.152 573 R HA -0.018 4.322 4.340 0.000 0.000 0.232 573 R C 2.546 178.873 176.300 0.046 0.000 1.117 573 R CA 0.940 57.058 56.100 0.031 0.000 0.981 573 R CB -0.702 29.600 30.300 0.003 0.000 0.870 573 R HN 0.292 nan 8.270 nan 0.000 0.451 574 L N -0.140 121.139 121.223 0.093 0.000 2.240 574 L HA -0.071 4.269 4.340 0.000 0.000 0.211 574 L C 2.188 179.266 176.870 0.348 0.000 1.106 574 L CA 0.484 55.412 54.840 0.148 0.000 0.793 574 L CB -0.125 42.002 42.059 0.113 0.000 0.927 574 L HN 0.007 nan 8.230 nan 0.000 0.446 575 V N -0.559 119.497 119.914 0.236 0.000 2.323 575 V HA -0.232 3.888 4.120 0.000 0.000 0.244 575 V C 2.532 178.717 176.094 0.152 0.000 1.041 575 V CA 2.212 64.628 62.300 0.194 0.000 1.025 575 V CB -0.622 31.277 31.823 0.126 0.000 0.656 575 V HN 0.431 nan 8.190 nan 0.000 0.451 576 T N 0.718 115.333 114.554 0.103 0.000 2.759 576 T HA -0.199 4.151 4.350 0.000 0.000 0.269 576 T C 1.886 176.621 174.700 0.059 0.000 1.042 576 T CA 1.774 63.906 62.100 0.053 0.000 1.140 576 T CB -0.340 68.531 68.868 0.005 0.000 0.864 576 T HN 0.283 nan 8.240 nan 0.000 0.455 577 L N 1.133 122.422 121.223 0.110 0.000 2.046 577 L HA 0.018 4.359 4.340 0.000 0.000 0.208 577 L C 2.455 179.493 176.870 0.280 0.000 1.077 577 L CA 1.656 56.586 54.840 0.149 0.000 0.747 577 L CB -0.442 41.734 42.059 0.195 0.000 0.896 577 L HN 0.054 nan 8.230 nan 0.000 0.432 578 R N -0.652 120.045 120.500 0.328 0.000 2.091 578 R HA -0.187 4.153 4.340 0.000 0.000 0.238 578 R C 2.197 178.593 176.300 0.160 0.000 1.136 578 R CA 1.603 57.831 56.100 0.212 0.000 0.959 578 R CB -0.225 30.134 30.300 0.099 0.000 0.856 578 R HN 0.180 nan 8.270 nan 0.000 0.437 579 K N 0.608 121.082 120.400 0.124 0.000 2.097 579 K HA -0.093 4.227 4.320 0.000 0.000 0.205 579 K C 1.782 178.447 176.600 0.108 0.000 1.050 579 K CA 1.242 57.584 56.287 0.093 0.000 0.938 579 K CB -0.083 32.454 32.500 0.062 0.000 0.718 579 K HN 0.027 nan 8.250 nan 0.000 0.442 580 K N 0.125 120.584 120.400 0.098 0.000 2.097 580 K HA -0.074 4.246 4.320 0.000 0.000 0.206 580 K C 1.730 178.516 176.600 0.309 0.000 1.049 580 K CA 0.979 57.323 56.287 0.095 0.000 0.933 580 K CB 0.099 32.488 32.500 -0.186 0.000 0.717 580 K HN -0.090 nan 8.250 nan 0.000 0.442 581 V N 1.298 121.435 119.914 0.372 0.000 2.379 581 V HA -0.216 3.904 4.120 0.000 0.000 0.245 581 V C 2.034 178.283 176.094 0.258 0.000 1.044 581 V CA 1.598 64.168 62.300 0.449 0.000 1.036 581 V CB -0.361 31.752 31.823 0.483 0.000 0.664 581 V HN 0.386 nan 8.190 nan 0.000 0.453 582 Q N -0.050 119.856 119.800 0.178 0.000 2.291 582 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 582 Q C 2.240 178.293 176.000 0.089 0.000 0.970 582 Q CA 1.358 57.217 55.803 0.093 0.000 0.876 582 Q CB -0.298 28.483 28.738 0.071 0.000 0.935 582 Q HN 0.666 nan 8.270 nan 0.000 0.455 583 A N 0.876 123.775 122.820 0.132 0.000 2.067 583 A HA 0.026 4.346 4.320 0.000 0.000 0.217 583 A C 1.034 178.706 177.584 0.147 0.000 1.156 583 A CA -0.009 52.102 52.037 0.122 0.000 0.683 583 A CB -0.199 18.875 19.000 0.123 0.000 0.808 583 A HN 0.234 nan 8.150 nan 0.000 0.455 584 I N 1.048 121.740 120.570 0.203 0.000 2.752 584 I HA -0.010 4.160 4.170 0.000 0.000 0.286 584 I C -1.385 174.818 176.117 0.143 0.000 1.180 584 I CA -1.212 60.225 61.300 0.228 0.000 1.404 584 I CB 0.653 38.857 38.000 0.340 0.000 1.389 584 I HN 0.100 nan 8.210 nan 0.000 0.549 585 P HA -0.346 nan 4.420 nan 0.000 0.218 585 P C 1.452 178.785 177.300 0.055 0.000 1.165 585 P CA 2.178 65.319 63.100 0.068 0.000 0.922 585 P CB 0.187 31.919 31.700 0.053 0.000 0.794 586 A N -1.240 121.612 122.820 0.053 0.000 1.933 586 A HA -0.173 4.147 4.320 0.000 0.000 0.218 586 A C 2.326 179.939 177.584 0.048 0.000 1.175 586 A CA 2.075 54.138 52.037 0.044 0.000 0.628 586 A CB -1.647 17.356 19.000 0.005 0.000 0.814 586 A HN 0.074 nan 8.150 nan 0.000 0.444 587 V N -0.296 119.628 119.914 0.015 0.000 2.323 587 V HA -0.180 3.940 4.120 0.000 0.000 0.244 587 V C 3.044 179.091 176.094 -0.080 0.000 1.041 587 V CA 1.741 63.952 62.300 -0.148 0.000 1.025 587 V CB -1.305 30.356 31.823 -0.271 0.000 0.656 587 V HN 0.597 nan 8.190 nan 0.000 0.451 588 A N 0.694 123.503 122.820 -0.018 0.000 1.940 588 A HA -0.314 4.006 4.320 0.000 0.000 0.219 588 A C 2.072 179.653 177.584 -0.005 0.000 1.176 588 A CA 2.462 54.492 52.037 -0.011 0.000 0.631 588 A CB -0.898 18.112 19.000 0.018 0.000 0.814 588 A HN 0.617 nan 8.150 nan 0.000 0.446 589 N N -1.085 117.635 118.700 0.033 0.000 2.120 589 N HA -0.189 4.551 4.740 0.000 0.000 0.188 589 N C 1.632 177.195 175.510 0.089 0.000 1.024 589 N CA 1.852 54.933 53.050 0.052 0.000 0.852 589 N CB -0.405 38.125 38.487 0.072 0.000 1.003 589 N HN 0.742 nan 8.380 nan 0.000 0.424 590 W N 0.990 122.243 121.300 -0.079 0.000 2.379 590 W HA -0.107 4.553 4.660 0.000 0.000 0.307 590 W C 1.618 178.097 176.519 -0.068 0.000 1.200 590 W CA 0.799 58.102 57.345 -0.070 0.000 1.297 590 W CB -0.418 28.968 29.460 -0.122 0.000 1.140 590 W HN 0.055 nan 8.180 nan 0.000 0.507 591 I N 2.005 122.410 120.570 -0.275 0.000 2.194 591 I HA -0.424 3.746 4.170 0.000 0.000 0.246 591 I C 2.482 178.416 176.117 -0.306 0.000 1.093 591 I CA 2.425 63.521 61.300 -0.340 0.000 1.355 591 I CB -0.513 37.394 38.000 -0.155 0.000 1.046 591 I HN 0.063 nan 8.210 nan 0.000 0.413 592 K N 0.202 120.483 120.400 -0.197 0.000 2.296 592 K HA -0.048 4.272 4.320 0.000 0.000 0.200 592 K C 2.019 178.510 176.600 -0.181 0.000 1.048 592 K CA 0.740 56.935 56.287 -0.153 0.000 0.966 592 K CB -0.056 32.394 32.500 -0.083 0.000 0.754 592 K HN 0.073 nan 8.250 nan 0.000 0.466 593 R N 1.541 121.903 120.500 -0.231 0.000 2.223 593 R HA 0.107 4.447 4.340 0.000 0.000 0.198 593 R C 0.425 176.507 176.300 -0.364 0.000 0.984 593 R CA 0.274 56.250 56.100 -0.206 0.000 1.018 593 R CB -0.053 30.207 30.300 -0.067 0.000 0.945 593 R HN 0.351 nan 8.270 nan 0.000 0.479 594 R N 1.193 121.252 120.500 -0.736 0.000 2.738 594 R HA 0.219 4.559 4.340 0.000 0.000 0.268 594 R C -2.126 173.946 176.300 -0.380 0.000 1.062 594 R CA -1.441 54.134 56.100 -0.875 0.000 1.158 594 R CB -0.546 28.890 30.300 -1.441 0.000 1.046 594 R HN -0.200 nan 8.270 nan 0.000 0.493 595 P HA -0.033 nan 4.420 nan 0.000 0.265 595 P C -1.142 176.098 177.300 -0.099 0.000 1.193 595 P CA -0.039 63.002 63.100 -0.099 0.000 0.765 595 P CB 0.611 32.300 31.700 -0.018 0.000 0.823 596 Q N 2.348 122.099 119.800 -0.082 0.000 2.369 596 Q HA 0.321 4.662 4.340 0.000 0.000 0.247 596 Q C -0.249 175.721 176.000 -0.050 0.000 1.083 596 Q CA 0.104 55.864 55.803 -0.073 0.000 0.905 596 Q CB -0.182 28.516 28.738 -0.068 0.000 1.305 596 Q HN 0.533 nan 8.270 nan 0.000 0.465 597 T N -0.724 113.804 114.554 -0.042 0.000 2.916 597 T HA 0.377 4.727 4.350 0.000 0.000 0.292 597 T C 0.604 175.279 174.700 -0.041 0.000 1.055 597 T CA -0.979 61.101 62.100 -0.032 0.000 1.009 597 T CB 1.571 70.432 68.868 -0.012 0.000 1.118 597 T HN 0.536 nan 8.240 nan 0.000 0.497 598 K N 0.247 120.621 120.400 -0.045 0.000 2.001 598 K HA 0.114 4.434 4.320 0.000 0.000 0.208 598 K C 0.408 176.981 176.600 -0.044 0.000 1.048 598 K CA 0.948 57.200 56.287 -0.058 0.000 0.932 598 K CB -0.151 32.313 32.500 -0.061 0.000 0.715 598 K HN 0.615 nan 8.250 nan 0.000 0.437 599 L N 0.000 121.205 121.223 -0.029 0.000 2.949 599 L HA 0.000 4.340 4.340 0.000 0.000 0.249 599 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 599 L CB 0.000 42.016 42.059 -0.073 0.000 0.961 599 L HN 0.000 nan 8.230 nan 0.000 0.502