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 2w01_1_B DATA FIRST_RESID 435 DATA SEQUENCE MGGDRRPITI LTSDLRGFTS TSEGLNPEEV VKVLNIYFGK MADVITHHGG DATA SEQUENCE TIDEFMGDGI LVLFGAPTSQ QDDALRAVAC GVEMQLALRE VNQQVTGLGL DATA SEQUENCE QPLEMGIGIN TGEVVVGNIG SEKRTKYGVV GAQVNLTYRI ESYTTGGQIF DATA SEQUENCE ISSTTLEAAG DRVHVNGNRT VQPKGVKDPV VIWDVAGVGE PYNLSLA 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 435 M HA 0.000 nan 4.480 nan 0.000 0.227 435 M C 0.000 176.296 176.300 -0.006 0.000 1.140 435 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 435 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 436 G N 1.187 109.983 108.800 -0.005 0.000 2.588 436 G HA2 0.927 4.887 3.960 0.000 0.000 0.281 436 G HA3 0.927 4.887 3.960 0.000 0.000 0.281 436 G C -1.051 173.843 174.900 -0.011 0.000 1.223 436 G CA 0.120 45.214 45.100 -0.011 0.000 0.871 436 G HN 1.019 nan 8.290 nan 0.000 0.492 437 G N -1.271 107.522 108.800 -0.012 0.000 2.578 437 G HA2 0.508 4.468 3.960 0.000 0.000 0.302 437 G HA3 0.508 4.468 3.960 0.000 0.000 0.302 437 G C -2.317 172.582 174.900 -0.002 0.000 1.243 437 G CA 0.179 45.274 45.100 -0.009 0.000 0.843 437 G HN 0.745 nan 8.290 nan 0.000 0.486 438 D N -0.703 119.698 120.400 0.001 0.000 2.671 438 D HA 0.567 5.207 4.640 0.000 0.000 0.232 438 D C -0.444 175.861 176.300 0.008 0.000 1.114 438 D CA -0.624 53.383 54.000 0.012 0.000 0.858 438 D CB 2.304 43.122 40.800 0.031 0.000 1.544 438 D HN 0.458 nan 8.370 nan 0.000 0.471 439 R N 2.268 122.774 120.500 0.010 0.000 2.265 439 R HA 0.666 5.007 4.340 0.000 0.000 0.319 439 R C -0.385 175.926 176.300 0.020 0.000 1.006 439 R CA -0.484 55.623 56.100 0.011 0.000 0.880 439 R CB 0.580 30.885 30.300 0.008 0.000 1.077 439 R HN 0.645 nan 8.270 nan 0.000 0.454 440 R N 2.663 123.178 120.500 0.025 0.000 2.712 440 R HA 0.487 4.828 4.340 0.000 0.000 0.272 440 R C -3.129 173.191 176.300 0.034 0.000 1.032 440 R CA -2.124 53.994 56.100 0.030 0.000 0.874 440 R CB 1.428 31.750 30.300 0.037 0.000 1.256 440 R HN 0.348 nan 8.270 nan 0.000 0.468 441 P HA 0.309 nan 4.420 nan 0.000 0.282 441 P C -0.778 176.550 177.300 0.047 0.000 1.262 441 P CA -0.386 62.735 63.100 0.036 0.000 0.773 441 P CB 0.734 32.451 31.700 0.029 0.000 0.879 442 I N -0.963 119.640 120.570 0.055 0.000 2.894 442 I HA 0.585 4.755 4.170 0.000 0.000 0.302 442 I C -1.139 175.025 176.117 0.079 0.000 1.188 442 I CA -0.736 60.608 61.300 0.074 0.000 1.014 442 I CB 2.571 40.619 38.000 0.081 0.000 1.242 442 I HN -0.027 nan 8.210 nan 0.000 0.430 443 T N 6.142 120.763 114.554 0.111 0.000 2.744 443 T HA 0.562 4.912 4.350 0.000 0.000 0.291 443 T C -0.272 174.532 174.700 0.172 0.000 0.957 443 T CA -0.152 62.014 62.100 0.110 0.000 1.002 443 T CB 0.660 69.572 68.868 0.074 0.000 0.919 443 T HN 0.581 nan 8.240 nan 0.000 0.468 444 I N 3.593 124.231 120.570 0.113 0.000 2.441 444 I HA 0.758 4.929 4.170 0.000 0.000 0.295 444 I C -1.169 174.997 176.117 0.082 0.000 0.994 444 I CA -1.057 60.307 61.300 0.107 0.000 1.144 444 I CB 1.232 39.262 38.000 0.050 0.000 1.314 444 I HN 0.579 nan 8.210 nan 0.000 0.445 445 L N 6.608 127.901 121.223 0.117 0.000 2.346 445 L HA 0.696 5.036 4.340 0.000 0.000 0.276 445 L C -0.707 176.158 176.870 -0.008 0.000 1.006 445 L CA -0.085 54.797 54.840 0.070 0.000 0.817 445 L CB 1.915 44.077 42.059 0.171 0.000 1.272 445 L HN 0.853 nan 8.230 nan 0.000 0.421 446 T N 2.362 116.874 114.554 -0.071 0.000 2.893 446 T HA 0.679 5.030 4.350 0.000 0.000 0.293 446 T C -0.748 173.944 174.700 -0.014 0.000 1.027 446 T CA -0.182 61.850 62.100 -0.112 0.000 0.988 446 T CB 1.342 69.955 68.868 -0.424 0.000 1.043 446 T HN 0.832 nan 8.240 nan 0.000 0.461 447 S N 2.912 118.655 115.700 0.073 0.000 2.671 447 S HA 0.842 5.312 4.470 0.000 0.000 0.299 447 S C -1.352 173.337 174.600 0.148 0.000 1.116 447 S CA -0.747 57.521 58.200 0.113 0.000 0.912 447 S CB 2.092 65.395 63.200 0.172 0.000 1.130 447 S HN 0.807 nan 8.310 nan 0.000 0.501 448 D N -0.441 120.021 120.400 0.103 0.000 2.837 448 D HA 0.352 4.993 4.640 0.000 0.000 0.220 448 D C -1.493 174.794 176.300 -0.022 0.000 1.236 448 D CA -0.460 53.584 54.000 0.074 0.000 0.838 448 D CB 1.322 42.164 40.800 0.070 0.000 1.647 448 D HN 0.613 nan 8.370 nan 0.000 0.486 449 L N 4.119 125.287 121.223 -0.091 0.000 2.288 449 L HA 0.423 4.764 4.340 0.000 0.000 0.283 449 L C 0.552 177.402 176.870 -0.034 0.000 1.072 449 L CA -0.851 53.874 54.840 -0.191 0.000 0.862 449 L CB 0.348 42.131 42.059 -0.460 0.000 1.245 449 L HN 0.260 nan 8.230 nan 0.000 0.432 450 R N 2.740 123.221 120.500 -0.031 0.000 2.504 450 R HA 0.036 4.376 4.340 0.000 0.000 0.291 450 R C 1.217 177.532 176.300 0.025 0.000 0.974 450 R CA 0.756 56.855 56.100 -0.003 0.000 1.077 450 R CB -0.068 30.218 30.300 -0.023 0.000 0.926 450 R HN 0.928 nan 8.270 nan 0.000 0.407 451 G N 2.338 111.158 108.800 0.033 0.000 2.212 451 G HA2 -0.378 3.583 3.960 0.000 0.000 0.266 451 G HA3 -0.378 3.583 3.960 0.000 0.000 0.266 451 G C 0.528 175.462 174.900 0.055 0.000 0.978 451 G CA 0.459 45.577 45.100 0.029 0.000 0.632 451 G HN 0.629 nan 8.290 nan 0.000 0.537 452 F N 1.872 121.778 119.950 -0.074 0.000 2.146 452 F HA 0.051 4.578 4.527 0.000 0.000 0.298 452 F C 2.658 178.421 175.800 -0.062 0.000 1.096 452 F CA 2.504 60.453 58.000 -0.085 0.000 1.275 452 F CB -0.487 38.434 39.000 -0.133 0.000 1.008 452 F HN 0.138 nan 8.300 nan 0.000 0.480 453 T N -0.704 113.779 114.554 -0.118 0.000 2.635 453 T HA -0.289 4.062 4.350 0.000 0.000 0.267 453 T C 2.284 176.842 174.700 -0.238 0.000 1.040 453 T CA 1.972 63.956 62.100 -0.193 0.000 1.156 453 T CB -0.783 68.054 68.868 -0.051 0.000 0.863 453 T HN 0.388 nan 8.240 nan 0.000 0.430 454 S N 0.171 115.780 115.700 -0.151 0.000 2.348 454 S HA -0.184 4.286 4.470 0.000 0.000 0.221 454 S C 2.359 176.861 174.600 -0.163 0.000 1.033 454 S CA 2.394 60.521 58.200 -0.123 0.000 1.010 454 S CB -0.979 62.179 63.200 -0.069 0.000 0.891 454 S HN 0.592 nan 8.310 nan 0.000 0.442 455 T N 1.093 115.539 114.554 -0.180 0.000 2.759 455 T HA -0.132 4.218 4.350 0.000 0.000 0.269 455 T C 2.053 176.576 174.700 -0.294 0.000 1.042 455 T CA 2.438 64.431 62.100 -0.179 0.000 1.140 455 T CB -0.954 67.873 68.868 -0.068 0.000 0.864 455 T HN 0.685 nan 8.240 nan 0.000 0.455 456 S N 0.090 115.444 115.700 -0.575 0.000 2.419 456 S HA -0.111 4.359 4.470 0.000 0.000 0.233 456 S C 1.927 176.361 174.600 -0.276 0.000 1.016 456 S CA 1.582 59.436 58.200 -0.577 0.000 0.974 456 S CB -0.557 62.108 63.200 -0.891 0.000 0.786 456 S HN 0.626 nan 8.310 nan 0.000 0.492 457 E N 1.463 121.532 120.200 -0.218 0.000 2.268 457 E HA 0.087 4.437 4.350 0.000 0.000 0.195 457 E C 1.829 178.372 176.600 -0.097 0.000 0.995 457 E CA 1.036 57.357 56.400 -0.133 0.000 0.836 457 E CB -0.783 28.850 29.700 -0.113 0.000 0.763 457 E HN 0.672 nan 8.360 nan 0.000 0.491 458 G N -0.648 108.092 108.800 -0.100 0.000 2.838 458 G HA2 0.125 4.085 3.960 0.000 0.000 0.210 458 G HA3 0.125 4.085 3.960 0.000 0.000 0.210 458 G C 0.378 175.244 174.900 -0.056 0.000 1.153 458 G CA -0.251 44.809 45.100 -0.067 0.000 0.778 458 G HN 0.082 nan 8.290 nan 0.000 0.539 459 L N 0.460 121.641 121.223 -0.071 0.000 2.439 459 L HA 0.296 4.636 4.340 0.000 0.000 0.259 459 L C -0.089 176.762 176.870 -0.031 0.000 1.129 459 L CA -0.807 54.008 54.840 -0.042 0.000 0.803 459 L CB 0.764 42.804 42.059 -0.032 0.000 1.161 459 L HN 0.041 nan 8.230 nan 0.000 0.462 460 N N 1.468 120.160 118.700 -0.013 0.000 2.503 460 N HA 0.123 4.864 4.740 0.000 0.000 0.267 460 N C -1.779 173.730 175.510 -0.002 0.000 1.214 460 N CA -1.003 52.042 53.050 -0.008 0.000 0.959 460 N CB 0.601 39.087 38.487 -0.002 0.000 1.142 460 N HN 0.429 nan 8.380 nan 0.000 0.455 461 P HA -0.107 nan 4.420 nan 0.000 0.223 461 P C 0.200 177.513 177.300 0.022 0.000 1.151 461 P CA 1.238 64.343 63.100 0.008 0.000 0.787 461 P CB 0.319 32.023 31.700 0.006 0.000 0.788 462 E N 0.484 120.696 120.200 0.020 0.000 2.106 462 E HA -0.148 4.202 4.350 0.000 0.000 0.192 462 E C 2.029 178.648 176.600 0.031 0.000 0.984 462 E CA 1.084 57.498 56.400 0.024 0.000 0.806 462 E CB -0.564 29.147 29.700 0.017 0.000 0.750 462 E HN 0.423 nan 8.360 nan 0.000 0.458 463 E N 0.020 120.238 120.200 0.030 0.000 2.072 463 E HA -0.117 4.233 4.350 0.000 0.000 0.190 463 E C 2.069 178.712 176.600 0.072 0.000 0.982 463 E CA 1.050 57.474 56.400 0.040 0.000 0.803 463 E CB 0.032 29.751 29.700 0.031 0.000 0.755 463 E HN 0.039 nan 8.360 nan 0.000 0.453 464 V N 0.847 120.809 119.914 0.080 0.000 2.287 464 V HA -0.251 3.869 4.120 0.000 0.000 0.248 464 V C 2.283 178.471 176.094 0.157 0.000 1.053 464 V CA 1.411 63.805 62.300 0.157 0.000 1.027 464 V CB -0.431 31.437 31.823 0.076 0.000 0.646 464 V HN 0.147 nan 8.190 nan 0.000 0.447 465 V N -0.347 119.623 119.914 0.094 0.000 2.358 465 V HA -0.232 3.888 4.120 0.000 0.000 0.246 465 V C 2.466 178.592 176.094 0.053 0.000 1.047 465 V CA 2.228 64.576 62.300 0.080 0.000 1.035 465 V CB -0.538 31.324 31.823 0.064 0.000 0.658 465 V HN 0.515 nan 8.190 nan 0.000 0.452 466 K N 0.237 120.662 120.400 0.040 0.000 2.026 466 K HA -0.136 4.185 4.320 0.000 0.000 0.208 466 K C 1.924 178.521 176.600 -0.005 0.000 1.048 466 K CA 1.721 58.020 56.287 0.020 0.000 0.929 466 K CB -0.682 31.829 32.500 0.019 0.000 0.713 466 K HN 0.240 nan 8.250 nan 0.000 0.439 467 V N 0.902 120.813 119.914 -0.005 0.000 2.324 467 V HA -0.258 3.862 4.120 0.000 0.000 0.250 467 V C 2.210 178.193 176.094 -0.185 0.000 1.060 467 V CA 1.521 63.775 62.300 -0.077 0.000 1.042 467 V CB -0.504 31.294 31.823 -0.042 0.000 0.650 467 V HN 0.271 nan 8.190 nan 0.000 0.450 468 L N 0.361 121.476 121.223 -0.178 0.000 2.046 468 L HA -0.122 4.218 4.340 0.000 0.000 0.208 468 L C 2.232 178.946 176.870 -0.260 0.000 1.077 468 L CA 1.783 56.418 54.840 -0.342 0.000 0.747 468 L CB -1.618 40.357 42.059 -0.141 0.000 0.896 468 L HN 0.394 nan 8.230 nan 0.000 0.432 469 N N -0.440 118.235 118.700 -0.043 0.000 2.188 469 N HA -0.086 4.654 4.740 0.000 0.000 0.184 469 N C 1.981 177.486 175.510 -0.008 0.000 1.018 469 N CA 1.026 54.092 53.050 0.027 0.000 0.858 469 N CB -0.104 38.405 38.487 0.036 0.000 0.989 469 N HN 0.319 nan 8.380 nan 0.000 0.426 470 I N -0.058 120.494 120.570 -0.030 0.000 2.226 470 I HA -0.300 3.870 4.170 0.000 0.000 0.245 470 I C 2.241 178.341 176.117 -0.029 0.000 1.100 470 I CA 1.090 62.376 61.300 -0.024 0.000 1.374 470 I CB -0.274 37.712 38.000 -0.023 0.000 1.057 470 I HN 0.094 nan 8.210 nan 0.000 0.413 471 Y N 1.183 121.345 120.300 -0.230 0.000 2.163 471 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 471 Y C 2.192 177.988 175.900 -0.173 0.000 1.136 471 Y CA 1.465 59.404 58.100 -0.269 0.000 1.147 471 Y CB -0.461 37.716 38.460 -0.472 0.000 0.987 471 Y HN -0.034 nan 8.280 nan 0.000 0.509 472 F N 0.565 120.315 119.950 -0.333 0.000 2.186 472 F HA 0.009 4.537 4.527 0.000 0.000 0.299 472 F C 2.667 178.296 175.800 -0.284 0.000 1.090 472 F CA 1.129 58.852 58.000 -0.461 0.000 1.307 472 F CB -1.352 37.259 39.000 -0.649 0.000 1.019 472 F HN 0.164 nan 8.300 nan 0.000 0.489 473 G N -0.463 108.336 108.800 -0.001 0.000 2.446 473 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 473 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 473 G C 1.755 176.651 174.900 -0.007 0.000 1.168 473 G CA 1.308 46.409 45.100 0.002 0.000 0.771 473 G HN 0.255 nan 8.290 nan 0.000 0.551 474 K N -0.241 120.132 120.400 -0.046 0.000 2.044 474 K HA 0.116 4.436 4.320 0.000 0.000 0.204 474 K C 2.542 179.116 176.600 -0.043 0.000 1.049 474 K CA 0.744 57.008 56.287 -0.038 0.000 0.945 474 K CB -0.301 32.173 32.500 -0.043 0.000 0.724 474 K HN 0.111 nan 8.250 nan 0.000 0.440 475 M N 0.531 120.051 119.600 -0.133 0.000 2.202 475 M HA -0.066 4.414 4.480 0.000 0.000 0.262 475 M C 2.191 178.512 176.300 0.036 0.000 1.063 475 M CA 1.781 57.023 55.300 -0.096 0.000 1.097 475 M CB -1.315 31.128 32.600 -0.262 0.000 1.382 475 M HN 0.294 nan 8.290 nan 0.000 0.413 476 A N -0.119 122.745 122.820 0.073 0.000 1.898 476 A HA -0.166 4.154 4.320 0.000 0.000 0.216 476 A C 2.063 179.698 177.584 0.085 0.000 1.181 476 A CA 1.605 53.714 52.037 0.121 0.000 0.620 476 A CB -0.703 18.402 19.000 0.175 0.000 0.819 476 A HN 0.396 nan 8.150 nan 0.000 0.442 477 D N -0.145 120.294 120.400 0.065 0.000 2.133 477 D HA -0.147 4.494 4.640 0.000 0.000 0.192 477 D C 2.054 178.420 176.300 0.110 0.000 1.001 477 D CA 1.828 55.865 54.000 0.062 0.000 0.844 477 D CB -0.059 40.761 40.800 0.033 0.000 0.944 477 D HN 0.203 nan 8.370 nan 0.000 0.447 478 V N 1.080 121.071 119.914 0.127 0.000 2.307 478 V HA -0.204 3.916 4.120 0.000 0.000 0.245 478 V C 2.571 178.835 176.094 0.283 0.000 1.045 478 V CA 0.991 63.423 62.300 0.221 0.000 1.024 478 V CB -0.274 31.657 31.823 0.180 0.000 0.651 478 V HN 0.183 nan 8.190 nan 0.000 0.449 479 I N 0.035 120.722 120.570 0.195 0.000 2.127 479 I HA -0.267 3.904 4.170 0.000 0.000 0.241 479 I C 2.547 178.746 176.117 0.137 0.000 1.075 479 I CA 2.038 63.446 61.300 0.179 0.000 1.334 479 I CB -0.765 37.288 38.000 0.089 0.000 1.040 479 I HN 0.292 nan 8.210 nan 0.000 0.405 480 T N -0.893 113.720 114.554 0.097 0.000 2.788 480 T HA -0.263 4.087 4.350 0.000 0.000 0.268 480 T C 1.872 176.624 174.700 0.087 0.000 1.044 480 T CA 1.495 63.631 62.100 0.059 0.000 1.139 480 T CB -0.545 68.350 68.868 0.045 0.000 0.867 480 T HN 0.502 nan 8.240 nan 0.000 0.454 481 H N 0.238 119.307 119.070 -0.002 0.000 2.422 481 H HA -0.102 4.455 4.556 0.001 0.000 0.298 481 H C 1.340 176.566 175.328 -0.169 0.000 1.098 481 H CA 1.381 57.376 56.048 -0.088 0.000 1.315 481 H CB -0.003 29.689 29.762 -0.116 0.000 1.382 481 H HN 0.486 nan 8.280 nan 0.000 0.523 482 H N -1.108 117.933 119.070 -0.049 0.000 2.517 482 H HA 0.178 4.735 4.556 0.001 0.000 0.282 482 H C 1.376 176.768 175.328 0.107 0.000 1.023 482 H CA 0.490 56.522 56.048 -0.025 0.000 1.169 482 H CB 0.557 30.358 29.762 0.064 0.000 1.454 482 H HN 0.611 nan 8.280 nan 0.000 0.556 483 G N 0.455 109.311 108.800 0.094 0.000 2.166 483 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 483 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 483 G C 0.796 175.636 174.900 -0.100 0.000 0.986 483 G CA 0.167 45.287 45.100 0.033 0.000 0.683 483 G HN 0.701 nan 8.290 nan 0.000 0.527 484 G N -0.786 107.892 108.800 -0.202 0.000 2.483 484 G HA2 0.509 4.470 3.960 0.000 0.000 0.248 484 G HA3 0.509 4.470 3.960 0.000 0.000 0.248 484 G C 0.045 174.687 174.900 -0.430 0.000 1.248 484 G CA 0.625 45.269 45.100 -0.760 0.000 0.838 484 G HN 0.481 nan 8.290 nan 0.000 0.566 485 T N 2.161 116.434 114.554 -0.468 0.000 2.749 485 T HA 0.309 4.659 4.350 0.000 0.000 0.287 485 T C 0.612 175.153 174.700 -0.265 0.000 0.970 485 T CA -0.053 61.868 62.100 -0.298 0.000 0.980 485 T CB 0.607 69.311 68.868 -0.274 0.000 0.924 485 T HN 0.300 nan 8.240 nan 0.000 0.456 486 I N 3.604 124.030 120.570 -0.240 0.000 2.421 486 I HA 0.101 4.272 4.170 0.000 0.000 0.291 486 I C 1.255 177.212 176.117 -0.267 0.000 1.089 486 I CA -0.088 61.041 61.300 -0.284 0.000 1.354 486 I CB 0.841 38.598 38.000 -0.405 0.000 1.413 486 I HN 0.680 nan 8.210 nan 0.000 0.513 487 D N 5.203 125.486 120.400 -0.196 0.000 2.144 487 D HA -0.052 4.589 4.640 0.000 0.000 0.207 487 D C 0.519 176.722 176.300 -0.161 0.000 0.970 487 D CA 0.997 54.931 54.000 -0.110 0.000 0.853 487 D CB 0.512 41.302 40.800 -0.018 0.000 1.007 487 D HN 0.711 nan 8.370 nan 0.000 0.469 488 E N -1.565 118.523 120.200 -0.186 0.000 2.408 488 E HA 0.342 4.692 4.350 0.000 0.000 0.275 488 E C -1.431 175.027 176.600 -0.238 0.000 0.935 488 E CA -0.878 55.412 56.400 -0.184 0.000 0.775 488 E CB 1.167 30.851 29.700 -0.026 0.000 1.277 488 E HN -0.091 nan 8.360 nan 0.000 0.455 489 F N 1.128 121.011 119.950 -0.112 0.000 2.458 489 F HA 0.521 5.048 4.527 0.000 0.000 0.336 489 F C 0.092 175.873 175.800 -0.032 0.000 1.114 489 F CA -0.655 57.210 58.000 -0.225 0.000 0.987 489 F CB 1.883 40.490 39.000 -0.655 0.000 1.130 489 F HN 0.415 nan 8.300 nan 0.000 0.458 490 M N 0.670 120.480 119.600 0.349 0.000 2.716 490 M HA 0.412 4.893 4.480 0.000 0.000 0.307 490 M C 1.391 177.926 176.300 0.392 0.000 1.223 490 M CA -0.498 54.983 55.300 0.302 0.000 0.871 490 M CB 1.794 34.547 32.600 0.255 0.000 1.739 490 M HN 0.728 nan 8.290 nan 0.000 0.475 491 G N 0.435 109.403 108.800 0.281 0.000 2.605 491 G HA2 -0.215 3.745 3.960 0.000 0.000 0.222 491 G HA3 -0.215 3.745 3.960 0.000 0.000 0.222 491 G C 0.215 175.299 174.900 0.307 0.000 1.092 491 G CA 1.622 46.890 45.100 0.279 0.000 0.730 491 G HN 0.875 nan 8.290 nan 0.000 0.588 492 D N -2.275 118.303 120.400 0.297 0.000 2.996 492 D HA 0.375 5.015 4.640 0.000 0.000 0.343 492 D C 0.332 176.766 176.300 0.224 0.000 1.574 492 D CA 0.124 54.223 54.000 0.165 0.000 0.773 492 D CB -0.071 40.831 40.800 0.169 0.000 1.241 492 D HN 0.364 nan 8.370 nan 0.000 0.469 493 G N -0.141 108.947 108.800 0.479 0.000 2.698 493 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 493 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 493 G C -1.539 173.693 174.900 0.554 0.000 1.437 493 G CA -0.917 44.457 45.100 0.457 0.000 0.852 493 G HN 0.121 nan 8.290 nan 0.000 0.499 494 I N 0.446 121.259 120.570 0.405 0.000 2.619 494 I HA 0.430 4.601 4.170 0.000 0.000 0.292 494 I C -1.388 174.818 176.117 0.148 0.000 1.100 494 I CA -0.896 60.585 61.300 0.301 0.000 1.043 494 I CB 2.186 40.377 38.000 0.319 0.000 1.239 494 I HN 0.355 nan 8.210 nan 0.000 0.420 495 L N 7.166 128.430 121.223 0.068 0.000 2.287 495 L HA 0.635 4.975 4.340 0.000 0.000 0.287 495 L C -0.640 176.209 176.870 -0.035 0.000 1.022 495 L CA -0.293 54.557 54.840 0.018 0.000 0.814 495 L CB 1.520 43.618 42.059 0.065 0.000 1.217 495 L HN 0.366 nan 8.230 nan 0.000 0.420 496 V N 5.524 125.426 119.914 -0.020 0.000 2.815 496 V HA 0.586 4.706 4.120 0.000 0.000 0.314 496 V C -0.264 175.790 176.094 -0.067 0.000 1.064 496 V CA -0.824 61.431 62.300 -0.075 0.000 0.952 496 V CB 1.928 33.741 31.823 -0.016 0.000 1.020 496 V HN 0.578 nan 8.190 nan 0.000 0.439 497 L N 2.708 123.799 121.223 -0.221 0.000 2.386 497 L HA 0.651 4.991 4.340 0.000 0.000 0.271 497 L C -1.482 175.145 176.870 -0.404 0.000 0.993 497 L CA -0.280 54.475 54.840 -0.141 0.000 0.819 497 L CB 2.012 44.038 42.059 -0.054 0.000 1.294 497 L HN 0.469 nan 8.230 nan 0.000 0.414 498 F N 1.232 121.179 119.950 -0.005 0.000 2.434 498 F HA 0.605 5.132 4.527 0.000 0.000 0.355 498 F C 0.853 176.654 175.800 0.001 0.000 1.115 498 F CA -0.184 57.811 58.000 -0.009 0.000 1.010 498 F CB 1.869 40.857 39.000 -0.019 0.000 1.234 498 F HN 0.711 nan 8.300 nan 0.000 0.439 499 G N 1.818 110.668 108.800 0.084 0.000 2.255 499 G HA2 0.128 4.088 3.960 0.000 0.000 0.196 499 G HA3 0.128 4.088 3.960 0.000 0.000 0.196 499 G C -0.321 174.602 174.900 0.038 0.000 0.998 499 G CA -0.218 44.921 45.100 0.065 0.000 0.656 499 G HN 1.034 nan 8.290 nan 0.000 0.490 500 A N 0.339 123.168 122.820 0.014 0.000 2.386 500 A HA 0.881 5.201 4.320 0.000 0.000 0.311 500 A C -1.530 175.967 177.584 -0.145 0.000 1.068 500 A CA -0.910 51.140 52.037 0.022 0.000 0.743 500 A CB 1.831 20.951 19.000 0.201 0.000 1.258 500 A HN 0.021 nan 8.150 nan 0.000 0.429 501 P HA 0.076 nan 4.420 nan 0.000 0.245 501 P C 0.118 177.369 177.300 -0.082 0.000 1.212 501 P CA 0.797 63.783 63.100 -0.190 0.000 0.774 501 P CB 0.141 31.625 31.700 -0.361 0.000 0.999 502 T N -0.318 114.188 114.554 -0.079 0.000 2.807 502 T HA 0.462 4.813 4.350 0.000 0.000 0.279 502 T C 0.015 174.709 174.700 -0.011 0.000 0.993 502 T CA -0.305 61.771 62.100 -0.040 0.000 0.970 502 T CB 1.561 70.400 68.868 -0.049 0.000 0.950 502 T HN -0.149 nan 8.240 nan 0.000 0.441 503 S N 2.487 118.193 115.700 0.009 0.000 2.664 503 S HA 0.781 5.251 4.470 0.000 0.000 0.304 503 S C -0.680 173.938 174.600 0.029 0.000 1.099 503 S CA -0.953 57.264 58.200 0.028 0.000 1.003 503 S CB 1.988 65.207 63.200 0.032 0.000 1.092 503 S HN 0.748 nan 8.310 nan 0.000 0.525 504 Q N -0.368 119.457 119.800 0.041 0.000 2.647 504 Q HA 0.146 4.486 4.340 0.000 0.000 0.283 504 Q C -0.507 175.516 176.000 0.038 0.000 0.943 504 Q CA -0.578 55.246 55.803 0.035 0.000 0.813 504 Q CB 1.026 29.783 28.738 0.031 0.000 1.477 504 Q HN 0.618 nan 8.270 nan 0.000 0.393 505 Q N -0.214 119.602 119.800 0.027 0.000 2.170 505 Q HA -0.066 4.275 4.340 0.000 0.000 0.203 505 Q C 0.113 176.124 176.000 0.018 0.000 0.976 505 Q CA 1.797 57.612 55.803 0.020 0.000 0.858 505 Q CB 0.077 28.822 28.738 0.012 0.000 0.907 505 Q HN 0.397 nan 8.270 nan 0.000 0.433 506 D N -0.001 120.413 120.400 0.023 0.000 2.738 506 D HA 0.099 4.739 4.640 0.000 0.000 0.246 506 D C -0.176 176.138 176.300 0.024 0.000 1.270 506 D CA -0.117 53.893 54.000 0.017 0.000 0.833 506 D CB 0.059 40.869 40.800 0.017 0.000 1.040 506 D HN 0.078 nan 8.370 nan 0.000 0.487 507 D N 0.399 120.825 120.400 0.043 0.000 2.170 507 D HA -0.220 4.421 4.640 0.000 0.000 0.193 507 D C 1.949 178.210 176.300 -0.065 0.000 1.004 507 D CA 1.394 55.434 54.000 0.067 0.000 0.860 507 D CB 0.097 40.971 40.800 0.125 0.000 0.931 507 D HN 0.314 nan 8.370 nan 0.000 0.448 508 A N 0.144 122.925 122.820 -0.065 0.000 1.873 508 A HA -0.095 4.225 4.320 0.000 0.000 0.215 508 A C 2.089 179.556 177.584 -0.195 0.000 1.186 508 A CA 0.932 52.895 52.037 -0.122 0.000 0.616 508 A CB -0.737 18.221 19.000 -0.071 0.000 0.823 508 A HN 0.248 nan 8.150 nan 0.000 0.442 509 L N -0.237 120.902 121.223 -0.140 0.000 2.083 509 L HA -0.080 4.260 4.340 0.000 0.000 0.209 509 L C 2.388 179.080 176.870 -0.297 0.000 1.083 509 L CA 2.183 56.927 54.840 -0.160 0.000 0.752 509 L CB -0.593 41.448 42.059 -0.030 0.000 0.899 509 L HN 0.440 nan 8.230 nan 0.000 0.433 510 R N -1.043 119.301 120.500 -0.259 0.000 2.090 510 R HA -0.065 4.275 4.340 0.000 0.000 0.228 510 R C 2.229 178.075 176.300 -0.757 0.000 1.110 510 R CA 1.078 56.980 56.100 -0.331 0.000 0.973 510 R CB -0.288 29.996 30.300 -0.027 0.000 0.869 510 R HN 0.486 nan 8.270 nan 0.000 0.440 511 A N 0.223 122.402 122.820 -1.069 0.000 1.883 511 A HA -0.155 4.166 4.320 0.000 0.000 0.217 511 A C 2.203 179.345 177.584 -0.737 0.000 1.186 511 A CA 1.863 53.046 52.037 -1.423 0.000 0.624 511 A CB -0.690 17.646 19.000 -1.107 0.000 0.822 511 A HN 0.208 nan 8.150 nan 0.000 0.444 512 V N -0.148 119.455 119.914 -0.518 0.000 2.295 512 V HA -0.234 3.886 4.120 0.000 0.000 0.246 512 V C 3.052 178.872 176.094 -0.457 0.000 1.049 512 V CA 1.902 63.976 62.300 -0.378 0.000 1.024 512 V CB -1.450 30.208 31.823 -0.275 0.000 0.648 512 V HN 0.634 nan 8.190 nan 0.000 0.447 513 A N -0.748 121.671 122.820 -0.669 0.000 1.892 513 A HA -0.334 3.987 4.320 0.000 0.000 0.218 513 A C 2.453 179.572 177.584 -0.775 0.000 1.188 513 A CA 2.338 53.851 52.037 -0.873 0.000 0.631 513 A CB -1.339 16.649 19.000 -1.687 0.000 0.822 513 A HN 0.613 nan 8.150 nan 0.000 0.447 514 C N -0.585 118.182 119.300 -0.889 0.000 2.413 514 C HA -0.023 4.438 4.460 0.000 0.000 0.276 514 C C 2.970 177.795 174.990 -0.274 0.000 1.236 514 C CA 1.286 59.918 59.018 -0.644 0.000 1.735 514 C CB -1.688 25.839 27.740 -0.354 0.000 2.031 514 C HN 0.647 nan 8.230 nan 0.000 0.474 515 G N 0.030 108.680 108.800 -0.250 0.000 2.476 515 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 515 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 515 G C 1.721 176.555 174.900 -0.109 0.000 1.164 515 G CA 1.533 46.554 45.100 -0.132 0.000 0.768 515 G HN 0.473 nan 8.290 nan 0.000 0.560 516 V N 0.526 120.345 119.914 -0.158 0.000 2.295 516 V HA -0.158 3.962 4.120 0.000 0.000 0.246 516 V C 2.686 178.747 176.094 -0.056 0.000 1.049 516 V CA 2.095 64.333 62.300 -0.102 0.000 1.024 516 V CB -0.476 31.273 31.823 -0.124 0.000 0.648 516 V HN 0.413 nan 8.190 nan 0.000 0.447 517 E N -0.459 119.703 120.200 -0.064 0.000 2.118 517 E HA -0.237 4.113 4.350 0.000 0.000 0.195 517 E C 2.229 178.853 176.600 0.040 0.000 0.992 517 E CA 1.524 57.942 56.400 0.030 0.000 0.804 517 E CB -0.181 29.594 29.700 0.124 0.000 0.741 517 E HN 0.571 nan 8.360 nan 0.000 0.458 518 M N 0.355 119.965 119.600 0.016 0.000 2.086 518 M HA -0.214 4.266 4.480 0.000 0.000 0.261 518 M C 2.328 178.650 176.300 0.038 0.000 1.067 518 M CA 1.410 56.731 55.300 0.034 0.000 1.116 518 M CB -0.188 32.434 32.600 0.036 0.000 1.348 518 M HN -0.023 nan 8.290 nan 0.000 0.407 519 Q N 0.377 120.190 119.800 0.021 0.000 2.084 519 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 519 Q C 2.143 178.158 176.000 0.025 0.000 0.978 519 Q CA 1.496 57.312 55.803 0.022 0.000 0.844 519 Q CB -0.529 28.211 28.738 0.004 0.000 0.898 519 Q HN 0.576 nan 8.270 nan 0.000 0.426 520 L N 0.072 121.309 121.223 0.025 0.000 2.056 520 L HA -0.107 4.233 4.340 0.000 0.000 0.207 520 L C 2.490 179.380 176.870 0.033 0.000 1.078 520 L CA 0.990 55.847 54.840 0.029 0.000 0.749 520 L CB -0.685 41.395 42.059 0.035 0.000 0.901 520 L HN 0.097 nan 8.230 nan 0.000 0.433 521 A N -0.096 122.748 122.820 0.039 0.000 2.076 521 A HA -0.205 4.116 4.320 0.000 0.000 0.220 521 A C 2.211 179.814 177.584 0.032 0.000 1.160 521 A CA 1.329 53.386 52.037 0.034 0.000 0.653 521 A CB -0.608 18.414 19.000 0.037 0.000 0.801 521 A HN 0.329 nan 8.150 nan 0.000 0.455 522 L N 0.079 121.328 121.223 0.043 0.000 2.191 522 L HA -0.139 4.201 4.340 0.000 0.000 0.212 522 L C 2.433 179.321 176.870 0.029 0.000 1.103 522 L CA 1.577 56.449 54.840 0.055 0.000 0.769 522 L CB -0.422 41.675 42.059 0.064 0.000 0.908 522 L HN 0.358 nan 8.230 nan 0.000 0.438 523 R N -0.457 120.056 120.500 0.021 0.000 2.120 523 R HA -0.177 4.163 4.340 0.000 0.000 0.234 523 R C 1.975 178.282 176.300 0.011 0.000 1.123 523 R CA 1.718 57.826 56.100 0.014 0.000 0.975 523 R CB -0.449 29.860 30.300 0.014 0.000 0.866 523 R HN 0.530 nan 8.270 nan 0.000 0.446 524 E N 0.625 120.833 120.200 0.013 0.000 2.072 524 E HA -0.123 4.227 4.350 0.000 0.000 0.190 524 E C 2.137 178.741 176.600 0.006 0.000 0.982 524 E CA 1.181 57.586 56.400 0.008 0.000 0.803 524 E CB -0.136 29.568 29.700 0.008 0.000 0.755 524 E HN 0.209 nan 8.360 nan 0.000 0.453 525 V N 0.581 120.502 119.914 0.011 0.000 2.407 525 V HA -0.310 3.810 4.120 0.000 0.000 0.248 525 V C 1.462 177.555 176.094 -0.002 0.000 1.055 525 V CA 2.261 64.566 62.300 0.009 0.000 1.049 525 V CB -0.554 31.291 31.823 0.036 0.000 0.662 525 V HN 0.214 nan 8.190 nan 0.000 0.455 526 N N -0.436 118.263 118.700 -0.002 0.000 2.188 526 N HA -0.196 4.544 4.740 0.000 0.000 0.184 526 N C 2.044 177.550 175.510 -0.006 0.000 1.018 526 N CA 1.342 54.386 53.050 -0.010 0.000 0.858 526 N CB -0.213 38.267 38.487 -0.011 0.000 0.989 526 N HN 0.624 nan 8.380 nan 0.000 0.426 527 Q N 0.973 120.772 119.800 -0.002 0.000 2.077 527 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 527 Q C 1.797 177.796 176.000 -0.002 0.000 0.989 527 Q CA 1.640 57.442 55.803 -0.001 0.000 0.853 527 Q CB 0.053 28.792 28.738 0.001 0.000 0.907 527 Q HN 0.533 nan 8.270 nan 0.000 0.418 528 Q N -0.833 118.965 119.800 -0.003 0.000 2.049 528 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 528 Q C 2.210 178.207 176.000 -0.006 0.000 0.971 528 Q CA 1.444 57.245 55.803 -0.004 0.000 0.833 528 Q CB 0.042 28.778 28.738 -0.004 0.000 0.896 528 Q HN 0.199 nan 8.270 nan 0.000 0.434 529 V N 0.640 120.548 119.914 -0.011 0.000 2.295 529 V HA -0.251 3.869 4.120 0.000 0.000 0.246 529 V C 2.100 178.191 176.094 -0.005 0.000 1.049 529 V CA 2.219 64.511 62.300 -0.013 0.000 1.024 529 V CB -0.672 31.134 31.823 -0.030 0.000 0.648 529 V HN 0.425 nan 8.190 nan 0.000 0.447 530 T N 0.050 114.601 114.554 -0.005 0.000 2.985 530 T HA -0.017 4.334 4.350 0.000 0.000 0.266 530 T C 1.798 176.498 174.700 0.000 0.000 1.076 530 T CA 1.085 63.184 62.100 -0.001 0.000 1.135 530 T CB -0.334 68.533 68.868 -0.002 0.000 0.890 530 T HN 0.613 nan 8.240 nan 0.000 0.480 531 G N 0.864 109.664 108.800 -0.000 0.000 2.509 531 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 531 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 531 G C 1.072 175.973 174.900 0.002 0.000 1.124 531 G CA 0.299 45.399 45.100 0.001 0.000 0.776 531 G HN 0.355 nan 8.290 nan 0.000 0.547 532 L N 0.220 121.444 121.223 0.002 0.000 2.607 532 L HA 0.347 4.687 4.340 0.000 0.000 0.228 532 L C 1.786 178.659 176.870 0.005 0.000 1.123 532 L CA 0.383 55.226 54.840 0.004 0.000 0.890 532 L CB -0.413 41.650 42.059 0.005 0.000 1.103 532 L HN 0.357 nan 8.230 nan 0.000 0.468 533 G N -0.007 108.796 108.800 0.004 0.000 2.171 533 G HA2 -0.204 3.756 3.960 0.000 0.000 0.238 533 G HA3 -0.204 3.756 3.960 0.000 0.000 0.238 533 G C -0.196 174.708 174.900 0.006 0.000 1.039 533 G CA 0.023 45.125 45.100 0.004 0.000 0.759 533 G HN 0.116 nan 8.290 nan 0.000 0.501 534 L N 0.030 121.259 121.223 0.008 0.000 2.341 534 L HA 0.519 4.859 4.340 0.000 0.000 0.267 534 L C 0.775 177.654 176.870 0.014 0.000 1.009 534 L CA -1.244 53.605 54.840 0.015 0.000 0.819 534 L CB 1.586 43.659 42.059 0.023 0.000 1.323 534 L HN 0.361 nan 8.230 nan 0.000 0.425 535 Q N 3.430 123.243 119.800 0.021 0.000 2.361 535 Q HA 0.178 4.518 4.340 0.000 0.000 0.276 535 Q C -2.096 173.910 176.000 0.010 0.000 1.022 535 Q CA -1.432 54.381 55.803 0.017 0.000 0.898 535 Q CB -0.044 28.708 28.738 0.024 0.000 1.246 535 Q HN 0.312 nan 8.270 nan 0.000 0.410 536 P HA 0.030 nan 4.420 nan 0.000 0.269 536 P C -0.334 176.945 177.300 -0.036 0.000 1.209 536 P CA 0.166 63.253 63.100 -0.021 0.000 0.776 536 P CB 0.603 32.294 31.700 -0.015 0.000 0.876 537 L N 2.301 123.473 121.223 -0.084 0.000 2.417 537 L HA 0.223 4.564 4.340 0.000 0.000 0.268 537 L C 1.123 177.933 176.870 -0.100 0.000 1.158 537 L CA -0.049 54.704 54.840 -0.145 0.000 0.819 537 L CB 0.048 41.934 42.059 -0.288 0.000 1.112 537 L HN 0.380 nan 8.230 nan 0.000 0.458 538 E N 2.996 123.139 120.200 -0.095 0.000 2.244 538 E HA 0.636 4.986 4.350 0.000 0.000 0.266 538 E C -0.799 175.744 176.600 -0.094 0.000 0.914 538 E CA -0.767 55.590 56.400 -0.071 0.000 0.794 538 E CB 2.851 32.524 29.700 -0.045 0.000 1.210 538 E HN 0.463 nan 8.360 nan 0.000 0.414 539 M N 0.933 120.494 119.600 -0.065 0.000 2.386 539 M HA 0.629 5.110 4.480 0.000 0.000 0.293 539 M C -1.265 175.007 176.300 -0.047 0.000 1.120 539 M CA -0.407 54.861 55.300 -0.054 0.000 0.909 539 M CB 2.004 34.604 32.600 0.001 0.000 1.661 539 M HN 0.648 nan 8.290 nan 0.000 0.452 540 G N 4.046 112.816 108.800 -0.050 0.000 2.454 540 G HA2 0.818 4.778 3.960 0.000 0.000 0.329 540 G HA3 0.818 4.778 3.960 0.000 0.000 0.329 540 G C -1.530 173.343 174.900 -0.046 0.000 1.177 540 G CA -0.769 44.280 45.100 -0.085 0.000 0.951 540 G HN 0.773 nan 8.290 nan 0.000 0.485 541 I N 0.039 120.567 120.570 -0.070 0.000 2.656 541 I HA 0.542 4.712 4.170 0.000 0.000 0.292 541 I C 0.234 176.344 176.117 -0.013 0.000 1.144 541 I CA -0.747 60.539 61.300 -0.023 0.000 1.038 541 I CB 2.790 40.784 38.000 -0.009 0.000 1.244 541 I HN 0.672 nan 8.210 nan 0.000 0.420 542 G N 6.023 114.832 108.800 0.015 0.000 2.495 542 G HA2 0.870 4.830 3.960 0.000 0.000 0.318 542 G HA3 0.870 4.830 3.960 0.000 0.000 0.318 542 G C -1.145 173.772 174.900 0.029 0.000 1.257 542 G CA -0.465 44.673 45.100 0.063 0.000 0.962 542 G HN 0.449 nan 8.290 nan 0.000 0.483 543 I N 1.295 121.897 120.570 0.054 0.000 2.582 543 I HA 0.427 4.597 4.170 0.000 0.000 0.292 543 I C -0.633 175.510 176.117 0.042 0.000 1.066 543 I CA -0.844 60.469 61.300 0.023 0.000 1.053 543 I CB 2.603 40.592 38.000 -0.019 0.000 1.241 543 I HN 0.504 nan 8.210 nan 0.000 0.421 544 N N 2.864 121.585 118.700 0.034 0.000 2.277 544 N HA 0.493 5.234 4.740 0.000 0.000 0.286 544 N C -1.669 173.863 175.510 0.037 0.000 1.140 544 N CA -0.289 52.788 53.050 0.044 0.000 0.799 544 N CB 2.611 41.131 38.487 0.056 0.000 1.596 544 N HN 0.500 nan 8.380 nan 0.000 0.473 545 T N 1.019 115.593 114.554 0.033 0.000 2.786 545 T HA 0.729 5.079 4.350 0.000 0.000 0.283 545 T C -0.163 174.558 174.700 0.035 0.000 0.992 545 T CA -0.494 61.625 62.100 0.031 0.000 0.954 545 T CB 1.309 70.187 68.868 0.016 0.000 0.934 545 T HN 0.720 nan 8.240 nan 0.000 0.440 546 G N 1.690 110.513 108.800 0.039 0.000 2.495 546 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 546 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 546 G C -1.736 173.186 174.900 0.037 0.000 1.397 546 G CA -0.858 44.264 45.100 0.036 0.000 0.790 546 G HN 0.555 nan 8.290 nan 0.000 0.486 547 E N -0.261 119.958 120.200 0.032 0.000 2.316 547 E HA 0.440 4.790 4.350 0.000 0.000 0.275 547 E C 0.150 176.768 176.600 0.030 0.000 1.029 547 E CA -0.272 56.145 56.400 0.029 0.000 0.871 547 E CB 1.887 31.601 29.700 0.024 0.000 1.022 547 E HN 0.648 nan 8.360 nan 0.000 0.418 548 V N -0.449 119.481 119.914 0.028 0.000 3.141 548 V HA 0.536 4.656 4.120 0.000 0.000 0.312 548 V C -0.261 175.839 176.094 0.009 0.000 1.157 548 V CA -1.103 61.211 62.300 0.022 0.000 1.041 548 V CB 1.729 33.569 31.823 0.029 0.000 1.071 548 V HN 0.312 nan 8.190 nan 0.000 0.441 549 V N 2.186 122.096 119.914 -0.006 0.000 2.509 549 V HA 0.660 4.780 4.120 0.000 0.000 0.284 549 V C 0.129 176.187 176.094 -0.059 0.000 1.047 549 V CA 0.039 62.324 62.300 -0.025 0.000 0.952 549 V CB 1.299 33.104 31.823 -0.029 0.000 0.988 549 V HN 1.118 nan 8.190 nan 0.000 0.469 550 V N 1.948 121.813 119.914 -0.081 0.000 2.735 550 V HA 1.136 5.256 4.120 0.000 0.000 0.310 550 V C -0.019 175.916 176.094 -0.266 0.000 1.061 550 V CA -0.014 62.163 62.300 -0.205 0.000 0.913 550 V CB 1.396 33.165 31.823 -0.090 0.000 1.005 550 V HN 1.188 nan 8.190 nan 0.000 0.428 551 G N 2.325 110.827 108.800 -0.496 0.000 2.451 551 G HA2 0.394 4.354 3.960 0.000 0.000 0.292 551 G HA3 0.394 4.354 3.960 0.000 0.000 0.292 551 G C -1.859 172.841 174.900 -0.334 0.000 1.427 551 G CA -1.126 43.785 45.100 -0.314 0.000 0.792 551 G HN 0.855 nan 8.290 nan 0.000 0.498 552 N N -0.653 117.973 118.700 -0.124 0.000 2.444 552 N HA 0.662 5.402 4.740 0.000 0.000 0.271 552 N C -0.667 174.807 175.510 -0.059 0.000 1.069 552 N CA 0.053 53.066 53.050 -0.061 0.000 0.965 552 N CB 1.569 40.072 38.487 0.026 0.000 1.092 552 N HN 0.422 nan 8.380 nan 0.000 0.476 553 I N 1.126 121.662 120.570 -0.057 0.000 2.752 553 I HA 0.626 4.796 4.170 0.000 0.000 0.295 553 I C 0.453 176.551 176.117 -0.032 0.000 1.219 553 I CA -0.156 61.112 61.300 -0.054 0.000 1.030 553 I CB 1.940 39.889 38.000 -0.084 0.000 1.259 553 I HN 0.701 nan 8.210 nan 0.000 0.423 554 G N 2.990 111.776 108.800 -0.024 0.000 2.301 554 G HA2 -0.107 3.853 3.960 0.000 0.000 0.194 554 G HA3 -0.107 3.853 3.960 0.000 0.000 0.194 554 G C -0.473 174.420 174.900 -0.010 0.000 1.266 554 G CA -0.096 44.995 45.100 -0.015 0.000 1.210 554 G HN 0.706 nan 8.290 nan 0.000 0.524 555 S N -0.606 115.090 115.700 -0.006 0.000 2.611 555 S HA 0.280 4.751 4.470 0.000 0.000 0.252 555 S C 1.391 175.989 174.600 -0.003 0.000 1.369 555 S CA 0.854 59.052 58.200 -0.003 0.000 0.975 555 S CB 0.831 64.031 63.200 -0.001 0.000 0.937 555 S HN 0.546 nan 8.310 nan 0.000 0.584 556 E N 0.047 120.246 120.200 -0.001 0.000 2.358 556 E HA 0.001 4.352 4.350 0.000 0.000 0.195 556 E C 1.145 177.746 176.600 0.001 0.000 1.010 556 E CA 0.675 57.074 56.400 -0.001 0.000 0.856 556 E CB 0.172 29.871 29.700 -0.000 0.000 0.795 556 E HN 0.311 nan 8.360 nan 0.000 0.504 557 K N 0.391 120.792 120.400 0.002 0.000 2.786 557 K HA 0.141 4.461 4.320 0.000 0.000 0.224 557 K C 0.652 177.254 176.600 0.004 0.000 1.089 557 K CA 0.189 56.478 56.287 0.003 0.000 1.162 557 K CB 0.016 32.518 32.500 0.003 0.000 1.585 557 K HN -0.246 nan 8.250 nan 0.000 0.466 558 R N 1.714 122.216 120.500 0.004 0.000 3.266 558 R HA 0.130 4.470 4.340 0.000 0.000 0.224 558 R C -0.993 175.310 176.300 0.006 0.000 1.525 558 R CA 0.001 56.104 56.100 0.006 0.000 1.364 558 R CB -0.505 29.799 30.300 0.006 0.000 1.276 558 R HN 0.419 nan 8.270 nan 0.000 0.660 559 T N 0.478 115.036 114.554 0.007 0.000 2.806 559 T HA 0.251 4.602 4.350 0.000 0.000 0.290 559 T C 0.025 174.734 174.700 0.015 0.000 0.966 559 T CA -0.890 61.213 62.100 0.006 0.000 1.060 559 T CB 1.242 70.112 68.868 0.003 0.000 0.927 559 T HN 0.320 nan 8.240 nan 0.000 0.485 560 K N 3.333 123.741 120.400 0.013 0.000 2.210 560 K HA 0.266 4.586 4.320 0.000 0.000 0.236 560 K C -1.205 175.429 176.600 0.057 0.000 1.016 560 K CA -0.937 55.370 56.287 0.033 0.000 0.913 560 K CB 0.771 33.281 32.500 0.017 0.000 1.141 560 K HN 0.727 nan 8.250 nan 0.000 0.462 561 Y N 0.325 120.601 120.300 -0.039 0.000 2.436 561 Y HA 0.398 4.948 4.550 0.001 0.000 0.343 561 Y C 0.095 175.973 175.900 -0.036 0.000 1.008 561 Y CA 0.464 58.542 58.100 -0.038 0.000 1.241 561 Y CB 0.622 39.053 38.460 -0.048 0.000 1.153 561 Y HN 0.733 nan 8.280 nan 0.000 0.521 562 G N 4.195 112.741 108.800 -0.423 0.000 2.473 562 G HA2 0.553 4.513 3.960 0.000 0.000 0.321 562 G HA3 0.553 4.513 3.960 0.000 0.000 0.321 562 G C -1.913 172.784 174.900 -0.339 0.000 1.200 562 G CA -0.781 44.157 45.100 -0.270 0.000 0.963 562 G HN 0.668 nan 8.290 nan 0.000 0.483 563 V N 0.877 120.704 119.914 -0.144 0.000 2.638 563 V HA 0.746 4.867 4.120 0.000 0.000 0.306 563 V C -1.123 174.950 176.094 -0.035 0.000 1.052 563 V CA -0.503 61.744 62.300 -0.089 0.000 0.885 563 V CB 1.791 33.606 31.823 -0.013 0.000 0.999 563 V HN 0.599 nan 8.190 nan 0.000 0.424 564 V N 5.766 125.661 119.914 -0.033 0.000 2.735 564 V HA 1.067 5.188 4.120 0.000 0.000 0.310 564 V C 0.378 176.477 176.094 0.007 0.000 1.061 564 V CA 0.396 62.690 62.300 -0.010 0.000 0.913 564 V CB 1.464 33.271 31.823 -0.027 0.000 1.005 564 V HN 1.523 nan 8.190 nan 0.000 0.428 565 G N 2.236 111.050 108.800 0.024 0.000 2.345 565 G HA2 0.514 4.474 3.960 0.000 0.000 0.310 565 G HA3 0.514 4.474 3.960 0.000 0.000 0.310 565 G C 0.360 175.287 174.900 0.046 0.000 1.476 565 G CA 0.114 45.231 45.100 0.029 0.000 0.978 565 G HN 1.152 nan 8.290 nan 0.000 0.656 566 A N -0.507 122.338 122.820 0.042 0.000 1.986 566 A HA -0.110 4.210 4.320 0.000 0.000 0.220 566 A C 2.144 179.770 177.584 0.070 0.000 1.171 566 A CA 2.770 54.838 52.037 0.053 0.000 0.640 566 A CB -0.321 18.704 19.000 0.042 0.000 0.811 566 A HN 0.769 nan 8.150 nan 0.000 0.451 567 Q N -0.833 119.005 119.800 0.064 0.000 2.378 567 Q HA 0.027 4.367 4.340 0.000 0.000 0.205 567 Q C 1.868 177.920 176.000 0.086 0.000 0.954 567 Q CA 1.078 56.922 55.803 0.069 0.000 0.901 567 Q CB -0.229 28.542 28.738 0.054 0.000 0.981 567 Q HN 0.470 nan 8.270 nan 0.000 0.483 568 V N 0.654 120.629 119.914 0.102 0.000 2.283 568 V HA -0.235 3.885 4.120 0.000 0.000 0.243 568 V C 1.752 178.000 176.094 0.258 0.000 1.039 568 V CA 1.782 64.172 62.300 0.150 0.000 1.016 568 V CB -0.578 31.340 31.823 0.158 0.000 0.650 568 V HN 0.445 nan 8.190 nan 0.000 0.449 569 N N 0.309 119.144 118.700 0.226 0.000 2.149 569 N HA -0.170 4.571 4.740 0.000 0.000 0.188 569 N C 1.904 177.552 175.510 0.230 0.000 1.019 569 N CA 1.374 54.569 53.050 0.241 0.000 0.857 569 N CB -0.321 38.237 38.487 0.119 0.000 0.997 569 N HN 0.365 nan 8.380 nan 0.000 0.426 570 L N 1.210 122.529 121.223 0.160 0.000 2.042 570 L HA -0.191 4.150 4.340 0.000 0.000 0.210 570 L C 2.655 179.614 176.870 0.148 0.000 1.076 570 L CA 1.698 56.623 54.840 0.140 0.000 0.749 570 L CB -0.762 41.358 42.059 0.102 0.000 0.893 570 L HN 0.258 nan 8.230 nan 0.000 0.432 571 T N -1.920 112.701 114.554 0.111 0.000 2.788 571 T HA -0.262 4.088 4.350 0.000 0.000 0.268 571 T C 1.712 176.426 174.700 0.022 0.000 1.044 571 T CA 1.395 63.522 62.100 0.044 0.000 1.139 571 T CB -0.448 68.409 68.868 -0.020 0.000 0.867 571 T HN 0.408 nan 8.240 nan 0.000 0.454 572 Y N 0.803 121.159 120.300 0.094 0.000 2.181 572 Y HA 0.072 4.622 4.550 0.000 0.000 0.288 572 Y C 2.945 178.900 175.900 0.091 0.000 1.146 572 Y CA 1.289 59.439 58.100 0.084 0.000 1.164 572 Y CB -0.264 38.234 38.460 0.063 0.000 0.982 572 Y HN 0.111 nan 8.280 nan 0.000 0.515 573 R N 0.494 121.155 120.500 0.269 0.000 2.082 573 R HA -0.166 4.174 4.340 0.000 0.000 0.234 573 R C 2.208 178.709 176.300 0.335 0.000 1.136 573 R CA 1.685 57.926 56.100 0.236 0.000 0.935 573 R CB -0.993 29.448 30.300 0.235 0.000 0.842 573 R HN 0.321 nan 8.270 nan 0.000 0.430 574 I N 0.620 121.382 120.570 0.320 0.000 2.145 574 I HA -0.345 3.825 4.170 0.000 0.000 0.244 574 I C 2.459 178.851 176.117 0.458 0.000 1.075 574 I CA 1.642 63.165 61.300 0.371 0.000 1.332 574 I CB -0.373 37.764 38.000 0.227 0.000 1.033 574 I HN 0.345 nan 8.210 nan 0.000 0.410 575 E N 0.769 121.129 120.200 0.266 0.000 2.204 575 E HA -0.201 4.149 4.350 0.000 0.000 0.194 575 E C 2.213 178.884 176.600 0.119 0.000 0.989 575 E CA 1.516 58.013 56.400 0.161 0.000 0.824 575 E CB -0.002 29.744 29.700 0.076 0.000 0.756 575 E HN 0.539 nan 8.360 nan 0.000 0.477 576 S N -0.605 115.151 115.700 0.093 0.000 2.469 576 S HA -0.147 4.323 4.470 0.000 0.000 0.238 576 S C 1.594 176.100 174.600 -0.157 0.000 0.998 576 S CA 0.634 58.791 58.200 -0.072 0.000 0.957 576 S CB -0.595 62.504 63.200 -0.168 0.000 0.764 576 S HN 0.308 nan 8.310 nan 0.000 0.514 577 Y N 1.644 122.055 120.300 0.186 0.000 2.546 577 Y HA 0.314 4.864 4.550 0.000 0.000 0.287 577 Y C 1.630 177.686 175.900 0.259 0.000 1.158 577 Y CA 0.079 58.353 58.100 0.291 0.000 1.307 577 Y CB -0.532 38.178 38.460 0.415 0.000 1.036 577 Y HN 0.183 nan 8.280 nan 0.000 0.532 578 T N 0.691 115.252 114.554 0.011 0.000 2.899 578 T HA 0.310 4.660 4.350 0.000 0.000 0.295 578 T C 0.459 175.055 174.700 -0.173 0.000 1.033 578 T CA -0.151 61.681 62.100 -0.446 0.000 1.084 578 T CB 0.578 69.172 68.868 -0.457 0.000 0.979 578 T HN 0.311 nan 8.240 nan 0.000 0.532 579 T N -0.145 114.301 114.554 -0.181 0.000 2.940 579 T HA 0.686 5.036 4.350 0.000 0.000 0.288 579 T C 0.632 175.272 174.700 -0.100 0.000 1.045 579 T CA -0.624 61.425 62.100 -0.084 0.000 1.018 579 T CB 1.087 69.941 68.868 -0.024 0.000 1.151 579 T HN 0.721 nan 8.240 nan 0.000 0.529 580 G N -0.871 107.893 108.800 -0.061 0.000 2.238 580 G HA2 0.341 4.301 3.960 0.000 0.000 0.234 580 G HA3 0.341 4.301 3.960 0.000 0.000 0.234 580 G C 1.294 176.161 174.900 -0.055 0.000 1.181 580 G CA 0.116 45.184 45.100 -0.053 0.000 0.871 580 G HN 2.153 nan 8.290 nan 0.000 0.490 581 G N 0.704 109.473 108.800 -0.051 0.000 2.184 581 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 581 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 581 G C 0.427 175.294 174.900 -0.054 0.000 0.975 581 G CA 0.930 46.007 45.100 -0.039 0.000 0.642 581 G HN 0.981 nan 8.290 nan 0.000 0.536 582 Q N -0.279 119.453 119.800 -0.113 0.000 2.312 582 Q HA 0.721 5.061 4.340 0.000 0.000 0.263 582 Q C -0.328 175.543 176.000 -0.216 0.000 0.995 582 Q CA -0.903 54.796 55.803 -0.174 0.000 0.853 582 Q CB 1.045 29.583 28.738 -0.332 0.000 1.300 582 Q HN 0.382 nan 8.270 nan 0.000 0.448 583 I N 4.040 124.541 120.570 -0.115 0.000 2.355 583 I HA 0.345 4.515 4.170 0.000 0.000 0.288 583 I C -0.811 175.392 176.117 0.143 0.000 0.999 583 I CA -0.392 60.885 61.300 -0.039 0.000 1.163 583 I CB 0.945 38.947 38.000 0.002 0.000 1.316 583 I HN 0.496 nan 8.210 nan 0.000 0.454 584 F N 6.996 126.979 119.950 0.055 0.000 2.436 584 F HA 0.600 5.127 4.527 0.001 0.000 0.340 584 F C 0.290 176.133 175.800 0.071 0.000 1.113 584 F CA -1.132 56.912 58.000 0.073 0.000 1.022 584 F CB 1.837 40.886 39.000 0.082 0.000 1.128 584 F HN 0.357 nan 8.300 nan 0.000 0.466 585 I N 0.182 120.926 120.570 0.290 0.000 2.646 585 I HA 0.556 4.726 4.170 0.000 0.000 0.299 585 I C -0.150 176.091 176.117 0.206 0.000 1.036 585 I CA -0.716 60.697 61.300 0.187 0.000 1.074 585 I CB 2.038 40.102 38.000 0.106 0.000 1.258 585 I HN 0.511 nan 8.210 nan 0.000 0.430 586 S N 3.303 119.091 115.700 0.146 0.000 2.589 586 S HA 0.199 4.669 4.470 0.000 0.000 0.265 586 S C 0.845 175.549 174.600 0.172 0.000 1.342 586 S CA -0.128 58.162 58.200 0.151 0.000 1.005 586 S CB 1.239 64.495 63.200 0.093 0.000 0.909 586 S HN 0.760 nan 8.310 nan 0.000 0.555 587 S N 0.787 116.610 115.700 0.206 0.000 2.461 587 S HA -0.059 4.411 4.470 0.000 0.000 0.228 587 S C 2.115 176.725 174.600 0.016 0.000 1.005 587 S CA 0.965 59.244 58.200 0.132 0.000 0.942 587 S CB -0.855 62.506 63.200 0.268 0.000 0.776 587 S HN 0.978 nan 8.310 nan 0.000 0.514 588 T N 0.254 114.829 114.554 0.035 0.000 2.821 588 T HA -0.083 4.267 4.350 0.000 0.000 0.267 588 T C 1.842 176.533 174.700 -0.015 0.000 1.046 588 T CA 1.677 63.782 62.100 0.009 0.000 1.139 588 T CB -0.952 67.929 68.868 0.022 0.000 0.871 588 T HN 0.263 nan 8.240 nan 0.000 0.454 589 T N 2.236 116.784 114.554 -0.010 0.000 2.737 589 T HA 0.065 4.415 4.350 0.000 0.000 0.265 589 T C 1.789 176.440 174.700 -0.081 0.000 1.038 589 T CA 1.238 63.316 62.100 -0.035 0.000 1.144 589 T CB -0.536 68.321 68.868 -0.019 0.000 0.866 589 T HN 0.272 nan 8.240 nan 0.000 0.434 590 L N 1.494 122.646 121.223 -0.118 0.000 2.083 590 L HA -0.066 4.274 4.340 0.000 0.000 0.209 590 L C 2.256 179.010 176.870 -0.192 0.000 1.083 590 L CA 1.754 56.463 54.840 -0.219 0.000 0.752 590 L CB -0.466 41.322 42.059 -0.450 0.000 0.899 590 L HN 0.124 nan 8.230 nan 0.000 0.433 591 E N -0.010 120.105 120.200 -0.143 0.000 2.112 591 E HA -0.083 4.268 4.350 0.000 0.000 0.190 591 E C 2.225 178.780 176.600 -0.074 0.000 0.979 591 E CA 1.122 57.458 56.400 -0.106 0.000 0.814 591 E CB -0.492 29.165 29.700 -0.071 0.000 0.762 591 E HN 0.628 nan 8.360 nan 0.000 0.460 592 A N 1.828 124.612 122.820 -0.061 0.000 1.898 592 A HA -0.026 4.295 4.320 0.000 0.000 0.216 592 A C 2.427 179.978 177.584 -0.055 0.000 1.181 592 A CA 1.975 53.985 52.037 -0.045 0.000 0.620 592 A CB -0.524 18.457 19.000 -0.031 0.000 0.819 592 A HN 0.262 nan 8.150 nan 0.000 0.442 593 A N -1.527 121.247 122.820 -0.077 0.000 1.929 593 A HA 0.418 4.738 4.320 0.000 0.000 0.216 593 A C 1.805 179.345 177.584 -0.074 0.000 1.176 593 A CA 1.704 53.692 52.037 -0.082 0.000 0.628 593 A CB -1.134 17.798 19.000 -0.113 0.000 0.816 593 A HN 2.168 nan 8.150 nan 0.000 0.444 594 G N -1.015 107.730 108.800 -0.091 0.000 2.681 594 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 594 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 594 G C 0.099 174.950 174.900 -0.080 0.000 1.353 594 G CA 0.190 45.241 45.100 -0.081 0.000 0.872 594 G HN 0.124 nan 8.290 nan 0.000 0.557 595 D N 0.118 120.489 120.400 -0.048 0.000 2.221 595 D HA -0.060 4.580 4.640 0.000 0.000 0.204 595 D C 2.571 178.892 176.300 0.036 0.000 0.982 595 D CA 1.126 55.120 54.000 -0.011 0.000 0.857 595 D CB -0.076 40.728 40.800 0.008 0.000 0.934 595 D HN 0.475 nan 8.370 nan 0.000 0.475 596 R N -0.128 120.365 120.500 -0.010 0.000 2.280 596 R HA 0.025 4.366 4.340 0.000 0.000 0.207 596 R C 0.350 176.503 176.300 -0.245 0.000 1.043 596 R CA 0.054 56.113 56.100 -0.067 0.000 1.006 596 R CB 0.268 30.551 30.300 -0.027 0.000 0.885 596 R HN 0.002 nan 8.270 nan 0.000 0.467 597 V N 2.245 122.068 119.914 -0.152 0.000 2.439 597 V HA 0.005 4.126 4.120 0.000 0.000 0.271 597 V C 0.115 176.185 176.094 -0.039 0.000 1.040 597 V CA 0.032 62.233 62.300 -0.164 0.000 1.002 597 V CB 0.353 32.095 31.823 -0.134 0.000 1.000 597 V HN 0.255 nan 8.190 nan 0.000 0.477 598 H N 2.762 121.818 119.070 -0.023 0.000 2.473 598 H HA 0.646 5.202 4.556 0.000 0.000 0.327 598 H C -0.542 174.802 175.328 0.026 0.000 1.105 598 H CA -0.891 55.156 56.048 -0.001 0.000 1.280 598 H CB 1.859 31.628 29.762 0.013 0.000 1.450 598 H HN 0.451 nan 8.280 nan 0.000 0.492 599 V N 2.696 122.720 119.914 0.182 0.000 2.604 599 V HA 0.011 4.132 4.120 0.000 0.000 0.305 599 V C 0.485 176.695 176.094 0.193 0.000 1.043 599 V CA -0.804 61.617 62.300 0.201 0.000 0.888 599 V CB 1.915 33.900 31.823 0.270 0.000 0.995 599 V HN 0.782 nan 8.190 nan 0.000 0.429 600 N N 2.157 120.964 118.700 0.179 0.000 2.494 600 N HA 0.287 5.028 4.740 0.000 0.000 0.182 600 N C 0.470 176.050 175.510 0.117 0.000 1.076 600 N CA 1.221 54.350 53.050 0.132 0.000 0.908 600 N CB 0.394 38.952 38.487 0.118 0.000 0.967 600 N HN 1.046 nan 8.380 nan 0.000 0.449 601 G N -0.872 108.021 108.800 0.156 0.000 2.368 601 G HA2 0.053 4.013 3.960 0.000 0.000 0.302 601 G HA3 0.053 4.013 3.960 0.000 0.000 0.302 601 G C -1.656 173.173 174.900 -0.117 0.000 1.329 601 G CA -0.896 44.232 45.100 0.047 0.000 0.935 601 G HN 0.279 nan 8.290 nan 0.000 0.590 602 N N -0.552 117.919 118.700 -0.382 0.000 2.381 602 N HA 0.825 5.566 4.740 0.000 0.000 0.294 602 N C -0.400 174.765 175.510 -0.574 0.000 1.216 602 N CA -0.860 51.687 53.050 -0.838 0.000 0.803 602 N CB 2.055 39.867 38.487 -1.125 0.000 1.372 602 N HN 0.748 nan 8.380 nan 0.000 0.500 603 R N 0.767 120.883 120.500 -0.640 0.000 2.594 603 R HA 0.308 4.649 4.340 0.000 0.000 0.265 603 R C -1.778 174.251 176.300 -0.451 0.000 1.070 603 R CA -0.513 55.305 56.100 -0.470 0.000 0.909 603 R CB 1.600 31.621 30.300 -0.466 0.000 1.243 603 R HN 0.636 nan 8.270 nan 0.000 0.455 604 T N 3.202 117.556 114.554 -0.333 0.000 2.770 604 T HA 0.488 4.838 4.350 0.000 0.000 0.283 604 T C -0.509 174.037 174.700 -0.256 0.000 0.988 604 T CA -0.476 61.460 62.100 -0.274 0.000 0.957 604 T CB 0.546 69.295 68.868 -0.197 0.000 0.930 604 T HN 0.367 nan 8.240 nan 0.000 0.443 605 V N 3.320 123.063 119.914 -0.286 0.000 2.815 605 V HA 0.717 4.837 4.120 0.000 0.000 0.314 605 V C -0.535 175.471 176.094 -0.148 0.000 1.064 605 V CA -1.107 61.017 62.300 -0.292 0.000 0.952 605 V CB 1.886 33.324 31.823 -0.641 0.000 1.020 605 V HN 0.796 nan 8.190 nan 0.000 0.439 606 Q N 3.657 123.416 119.800 -0.069 0.000 2.571 606 Q HA 0.534 4.874 4.340 0.000 0.000 0.243 606 Q C -2.582 173.454 176.000 0.060 0.000 1.055 606 Q CA -1.566 54.233 55.803 -0.006 0.000 0.815 606 Q CB 1.278 30.014 28.738 -0.002 0.000 1.151 606 Q HN 0.824 nan 8.270 nan 0.000 0.519 607 P HA 0.160 nan 4.420 nan 0.000 0.274 607 P C -0.914 176.440 177.300 0.091 0.000 1.231 607 P CA -0.486 62.706 63.100 0.154 0.000 0.790 607 P CB 0.996 32.816 31.700 0.200 0.000 0.951 608 K N 0.514 120.963 120.400 0.080 0.000 2.286 608 K HA 0.389 4.709 4.320 0.000 0.000 0.256 608 K C 1.584 178.211 176.600 0.046 0.000 0.999 608 K CA 0.679 56.997 56.287 0.052 0.000 0.908 608 K CB -0.661 31.863 32.500 0.041 0.000 0.981 608 K HN 0.765 nan 8.250 nan 0.000 0.500 609 G N -0.396 108.424 108.800 0.033 0.000 4.039 609 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 609 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 609 G C -0.053 174.865 174.900 0.030 0.000 1.391 609 G CA 0.154 45.272 45.100 0.030 0.000 0.920 609 G HN 0.584 nan 8.290 nan 0.000 0.599 610 V N 3.213 123.150 119.914 0.038 0.000 2.470 610 V HA 0.389 4.509 4.120 0.000 0.000 0.276 610 V C 1.649 177.760 176.094 0.028 0.000 1.040 610 V CA 1.065 63.386 62.300 0.035 0.000 1.008 610 V CB 1.214 33.063 31.823 0.044 0.000 0.990 610 V HN 0.515 nan 8.190 nan 0.000 0.477 611 K N 3.254 123.667 120.400 0.021 0.000 2.001 611 K HA -0.037 4.284 4.320 0.000 0.000 0.208 611 K C 0.294 176.900 176.600 0.011 0.000 1.048 611 K CA 1.021 57.318 56.287 0.015 0.000 0.932 611 K CB -0.021 32.486 32.500 0.012 0.000 0.715 611 K HN 0.684 nan 8.250 nan 0.000 0.437 612 D N 1.417 121.823 120.400 0.010 0.000 2.304 612 D HA 0.116 4.757 4.640 0.000 0.000 0.247 612 D C -2.414 173.885 176.300 -0.002 0.000 1.089 612 D CA -1.594 52.408 54.000 0.004 0.000 0.910 612 D CB 0.790 41.594 40.800 0.005 0.000 1.199 612 D HN 0.015 nan 8.370 nan 0.000 0.426 613 P HA 0.092 nan 4.420 nan 0.000 0.280 613 P C -0.770 176.506 177.300 -0.040 0.000 1.244 613 P CA -0.531 62.547 63.100 -0.036 0.000 0.784 613 P CB 0.793 32.462 31.700 -0.052 0.000 0.913 614 V N 1.737 121.619 119.914 -0.054 0.000 2.439 614 V HA 0.329 4.449 4.120 0.000 0.000 0.282 614 V C 0.377 176.403 176.094 -0.113 0.000 1.039 614 V CA -0.929 61.340 62.300 -0.051 0.000 0.913 614 V CB 1.376 33.184 31.823 -0.026 0.000 0.983 614 V HN 0.228 nan 8.190 nan 0.000 0.460 615 V N 6.609 126.472 119.914 -0.086 0.000 2.488 615 V HA 0.378 4.498 4.120 0.000 0.000 0.277 615 V C 0.258 176.239 176.094 -0.189 0.000 1.046 615 V CA -0.050 62.139 62.300 -0.185 0.000 0.986 615 V CB 1.001 32.743 31.823 -0.134 0.000 0.989 615 V HN 0.892 nan 8.190 nan 0.000 0.475 616 I N 1.867 122.207 120.570 -0.384 0.000 2.603 616 I HA 0.656 4.826 4.170 0.000 0.000 0.300 616 I C -1.334 174.492 176.117 -0.485 0.000 1.017 616 I CA -0.783 60.335 61.300 -0.303 0.000 1.098 616 I CB 1.997 39.810 38.000 -0.311 0.000 1.279 616 I HN 0.493 nan 8.210 nan 0.000 0.437 617 W N 3.392 124.598 121.300 -0.157 0.000 2.529 617 W HA 0.391 5.051 4.660 0.000 0.000 0.321 617 W C -0.450 176.076 176.519 0.011 0.000 1.047 617 W CA -0.222 57.069 57.345 -0.090 0.000 1.216 617 W CB 1.192 30.631 29.460 -0.035 0.000 1.357 617 W HN 0.439 nan 8.180 nan 0.000 0.489 618 D N 2.491 123.028 120.400 0.229 0.000 2.339 618 D HA 0.188 4.828 4.640 0.000 0.000 0.241 618 D C -0.706 175.757 176.300 0.270 0.000 1.183 618 D CA -0.082 54.115 54.000 0.329 0.000 0.859 618 D CB 0.984 41.938 40.800 0.257 0.000 1.067 618 D HN 0.059 nan 8.370 nan 0.000 0.484 619 V N 4.311 124.368 119.914 0.239 0.000 2.455 619 V HA 0.341 4.461 4.120 0.000 0.000 0.273 619 V C 1.368 177.527 176.094 0.110 0.000 1.045 619 V CA 0.054 62.441 62.300 0.145 0.000 0.976 619 V CB 0.883 32.755 31.823 0.081 0.000 0.993 619 V HN 0.746 nan 8.190 nan 0.000 0.475 620 A N 3.969 126.856 122.820 0.112 0.000 2.044 620 A HA 0.658 4.978 4.320 0.000 0.000 0.213 620 A C 1.072 178.704 177.584 0.080 0.000 1.169 620 A CA 0.953 53.050 52.037 0.101 0.000 0.724 620 A CB 0.045 19.119 19.000 0.124 0.000 0.840 620 A HN 1.279 nan 8.150 nan 0.000 0.463 621 G N -2.124 106.709 108.800 0.054 0.000 2.317 621 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 621 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 621 G C -1.197 173.606 174.900 -0.162 0.000 1.287 621 G CA 0.084 45.176 45.100 -0.012 0.000 0.850 621 G HN 1.323 nan 8.290 nan 0.000 0.515 622 V N -2.096 117.694 119.914 -0.208 0.000 3.007 622 V HA 1.016 5.136 4.120 0.000 0.000 0.311 622 V C 0.638 176.599 176.094 -0.222 0.000 1.120 622 V CA 0.256 62.368 62.300 -0.313 0.000 0.980 622 V CB 1.288 32.993 31.823 -0.197 0.000 1.033 622 V HN 1.945 nan 8.190 nan 0.000 0.429 623 G N 0.905 109.555 108.800 -0.249 0.000 2.695 623 G HA2 0.484 4.444 3.960 0.000 0.000 0.213 623 G HA3 0.484 4.444 3.960 0.000 0.000 0.213 623 G C -0.250 174.686 174.900 0.059 0.000 1.406 623 G CA -0.689 44.390 45.100 -0.035 0.000 1.049 623 G HN 0.807 nan 8.290 nan 0.000 0.573 624 E N 1.221 121.438 120.200 0.029 0.000 2.481 624 E HA 0.014 4.365 4.350 0.000 0.000 0.263 624 E C -1.321 175.207 176.600 -0.120 0.000 0.992 624 E CA -0.847 55.532 56.400 -0.034 0.000 0.938 624 E CB 1.355 31.038 29.700 -0.028 0.000 0.933 624 E HN 0.216 nan 8.360 nan 0.000 0.453 625 P HA -0.056 nan 4.420 nan 0.000 0.249 625 P C 0.594 177.729 177.300 -0.274 0.000 1.229 625 P CA 0.824 63.738 63.100 -0.310 0.000 0.788 625 P CB 0.096 31.578 31.700 -0.363 0.000 1.072 626 Y N 0.623 120.926 120.300 0.004 0.000 2.220 626 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 626 Y C 1.198 177.110 175.900 0.021 0.000 1.129 626 Y CA 0.311 58.426 58.100 0.024 0.000 1.161 626 Y CB -1.353 37.115 38.460 0.013 0.000 0.997 626 Y HN -0.073 nan 8.280 nan 0.000 0.522 627 N N 0.666 119.471 118.700 0.175 0.000 2.696 627 N HA -0.173 4.567 4.740 0.000 0.000 0.256 627 N C -1.562 174.010 175.510 0.104 0.000 1.031 627 N CA 0.435 53.550 53.050 0.109 0.000 0.730 627 N CB -1.154 37.380 38.487 0.078 0.000 0.894 627 N HN 0.131 nan 8.380 nan 0.000 0.544 628 L N 0.199 121.477 121.223 0.093 0.000 2.362 628 L HA 0.562 4.902 4.340 0.000 0.000 0.275 628 L C 0.069 176.961 176.870 0.037 0.000 0.998 628 L CA -0.431 54.448 54.840 0.066 0.000 0.820 628 L CB 2.032 44.125 42.059 0.058 0.000 1.270 628 L HN 0.202 nan 8.230 nan 0.000 0.415 629 S N 2.477 118.204 115.700 0.045 0.000 2.548 629 S HA 0.562 5.032 4.470 0.000 0.000 0.286 629 S C 0.215 174.837 174.600 0.038 0.000 1.098 629 S CA -0.436 57.794 58.200 0.050 0.000 0.930 629 S CB 1.250 64.493 63.200 0.073 0.000 1.070 629 S HN 0.499 nan 8.310 nan 0.000 0.480 630 L N 2.992 124.238 121.223 0.037 0.000 2.354 630 L HA 0.634 4.974 4.340 0.000 0.000 0.212 630 L C 0.876 177.764 176.870 0.031 0.000 1.091 630 L CA 1.334 56.191 54.840 0.028 0.000 0.828 630 L CB -0.194 41.880 42.059 0.026 0.000 0.973 630 L HN 0.848 nan 8.230 nan 0.000 0.461 631 A N 0.000 122.843 122.820 0.038 0.000 2.254 631 A HA 0.000 4.320 4.320 0.000 0.000 0.244 631 A CA 0.000 52.057 52.037 0.034 0.000 0.836 631 A CB 0.000 19.020 19.000 0.034 0.000 0.831 631 A HN 0.000 nan 8.150 nan 0.000 0.486