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 2h7v_1_D DATA FIRST_RESID 441 DATA SEQUENCE TPKKLRELSD LLRTHLSSAA TKQLDMGGVL SDLDTMLVAL DKAEREXXVD DATA SEQUENCE KDQLKSFNSL ILKTYRVIED YVXXXXXXXX XXXXXXXXXX XXNFMLSIVE DATA SEQUENCE PSLQRIQKHL DQTHSFSDIG SLVRAHKHLE TLLEVLVTLS QQGQPVSSET DATA SEQUENCE YGFLNRLAEA KITLSQQLNT LQQQQESAKA QLSILINRSG SWADVARQSL DATA SEQUENCE QRFDSTRXXX XXXXXXXTAI HRQMMAAHAA ITLQEVSEFT DDMRNFTVDS DATA SEQUENCE IPLLIQLGRS SLXDEHLVEQ REKLRELTTI AERLNRLERE WM 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 441 T HA 0.000 nan 4.350 nan 0.000 0.228 441 T C 0.000 174.701 174.700 0.002 0.000 1.109 441 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 441 T CB 0.000 68.872 68.868 0.006 0.000 0.612 442 P HA -0.122 nan 4.420 nan 0.000 0.221 442 P C 0.797 178.115 177.300 0.031 0.000 1.145 442 P CA 1.106 64.215 63.100 0.015 0.000 0.795 442 P CB 0.237 31.946 31.700 0.014 0.000 0.775 443 K N -1.690 118.726 120.400 0.028 0.000 2.387 443 K HA 0.213 4.534 4.320 0.001 0.000 0.203 443 K C 1.349 177.972 176.600 0.037 0.000 1.030 443 K CA -0.364 55.942 56.287 0.033 0.000 1.099 443 K CB 0.465 32.978 32.500 0.023 0.000 0.863 443 K HN -0.204 nan 8.250 nan 0.000 0.529 444 K N 1.234 121.659 120.400 0.042 0.000 2.380 444 K HA 0.163 4.484 4.320 0.001 0.000 0.198 444 K C 1.842 178.490 176.600 0.081 0.000 1.070 444 K CA 0.174 56.490 56.287 0.047 0.000 1.040 444 K CB 0.510 33.029 32.500 0.033 0.000 0.903 444 K HN 0.345 nan 8.250 nan 0.000 0.549 445 L N -1.754 119.534 121.223 0.109 0.000 2.313 445 L HA 0.182 4.523 4.340 0.001 0.000 0.214 445 L C 2.177 179.242 176.870 0.325 0.000 1.119 445 L CA 0.714 55.687 54.840 0.222 0.000 0.809 445 L CB -0.221 41.914 42.059 0.128 0.000 0.933 445 L HN -0.110 nan 8.230 nan 0.000 0.449 446 R N 0.635 121.248 120.500 0.188 0.000 2.148 446 R HA -0.162 4.179 4.340 0.001 0.000 0.227 446 R C 2.096 178.425 176.300 0.048 0.000 1.103 446 R CA 1.675 57.839 56.100 0.107 0.000 0.983 446 R CB -0.012 30.329 30.300 0.069 0.000 0.874 446 R HN 0.617 nan 8.270 nan 0.000 0.451 447 E N 0.229 120.465 120.200 0.060 0.000 2.230 447 E HA -0.067 4.284 4.350 0.001 0.000 0.192 447 E C 1.948 178.573 176.600 0.042 0.000 0.987 447 E CA 0.157 56.577 56.400 0.033 0.000 0.841 447 E CB 0.140 29.857 29.700 0.029 0.000 0.783 447 E HN 0.256 nan 8.360 nan 0.000 0.481 448 L N 0.716 122.000 121.223 0.101 0.000 2.042 448 L HA -0.204 4.137 4.340 0.001 0.000 0.210 448 L C 2.540 179.445 176.870 0.058 0.000 1.076 448 L CA 1.376 56.298 54.840 0.136 0.000 0.749 448 L CB -0.441 41.786 42.059 0.280 0.000 0.893 448 L HN 0.155 nan 8.230 nan 0.000 0.432 449 S N 0.050 115.722 115.700 -0.046 0.000 2.372 449 S HA -0.249 4.221 4.470 0.001 0.000 0.227 449 S C 1.416 175.944 174.600 -0.120 0.000 1.044 449 S CA 1.971 60.029 58.200 -0.237 0.000 1.050 449 S CB -0.523 62.497 63.200 -0.301 0.000 0.901 449 S HN 0.478 nan 8.310 nan 0.000 0.447 450 D N 0.840 121.199 120.400 -0.067 0.000 2.317 450 D HA 0.142 4.783 4.640 0.001 0.000 0.211 450 D C 1.702 177.971 176.300 -0.052 0.000 0.966 450 D CA 0.126 54.093 54.000 -0.056 0.000 0.876 450 D CB -0.227 40.549 40.800 -0.041 0.000 0.927 450 D HN 0.233 nan 8.370 nan 0.000 0.519 451 L N 0.044 121.249 121.223 -0.029 0.000 2.056 451 L HA -0.098 4.243 4.340 0.001 0.000 0.207 451 L C 1.842 178.698 176.870 -0.024 0.000 1.078 451 L CA 0.963 55.783 54.840 -0.032 0.000 0.749 451 L CB 0.032 42.108 42.059 0.027 0.000 0.901 451 L HN 0.098 nan 8.230 nan 0.000 0.433 452 L N -1.498 119.748 121.223 0.038 0.000 2.095 452 L HA -0.102 4.238 4.340 0.001 0.000 0.204 452 L C 2.695 179.583 176.870 0.030 0.000 1.080 452 L CA 0.317 55.215 54.840 0.097 0.000 0.759 452 L CB -0.629 41.442 42.059 0.021 0.000 0.914 452 L HN 0.127 nan 8.230 nan 0.000 0.439 453 R N 0.450 120.930 120.500 -0.032 0.000 2.133 453 R HA -0.164 4.177 4.340 0.001 0.000 0.247 453 R C 2.286 178.562 176.300 -0.041 0.000 1.151 453 R CA 2.108 58.182 56.100 -0.042 0.000 0.971 453 R CB -1.180 29.084 30.300 -0.060 0.000 0.866 453 R HN 0.513 nan 8.270 nan 0.000 0.447 454 T N -1.014 113.495 114.554 -0.075 0.000 2.737 454 T HA -0.098 4.253 4.350 0.001 0.000 0.265 454 T C 1.733 176.374 174.700 -0.099 0.000 1.038 454 T CA 0.947 62.980 62.100 -0.112 0.000 1.144 454 T CB -0.478 68.279 68.868 -0.185 0.000 0.866 454 T HN 0.284 nan 8.240 nan 0.000 0.434 455 H N 1.091 120.139 119.070 -0.037 0.000 2.353 455 H HA 0.040 4.597 4.556 0.001 0.000 0.298 455 H C 2.365 177.670 175.328 -0.039 0.000 1.103 455 H CA 1.209 57.233 56.048 -0.040 0.000 1.293 455 H CB -0.652 29.083 29.762 -0.044 0.000 1.372 455 H HN 0.261 nan 8.280 nan 0.000 0.501 456 L N 0.585 121.856 121.223 0.080 0.000 1.989 456 L HA -0.212 4.129 4.340 0.001 0.000 0.211 456 L C 2.609 179.488 176.870 0.015 0.000 1.071 456 L CA 1.767 56.625 54.840 0.029 0.000 0.749 456 L CB -0.239 41.823 42.059 0.004 0.000 0.890 456 L HN 0.292 nan 8.230 nan 0.000 0.431 457 S N -1.293 114.407 115.700 0.000 0.000 2.387 457 S HA -0.147 4.324 4.470 0.001 0.000 0.226 457 S C 1.920 176.519 174.600 -0.003 0.000 1.026 457 S CA 1.018 59.215 58.200 -0.006 0.000 0.972 457 S CB -0.669 62.520 63.200 -0.018 0.000 0.814 457 S HN 0.613 nan 8.310 nan 0.000 0.477 458 S N 2.066 117.764 115.700 -0.003 0.000 2.515 458 S HA 0.316 4.787 4.470 0.001 0.000 0.231 458 S C 1.827 176.435 174.600 0.014 0.000 0.987 458 S CA 0.382 58.583 58.200 0.001 0.000 0.936 458 S CB -0.469 62.728 63.200 -0.005 0.000 0.766 458 S HN 0.637 nan 8.310 nan 0.000 0.528 459 A N 2.426 125.259 122.820 0.022 0.000 1.854 459 A HA 0.414 4.735 4.320 0.001 0.000 0.214 459 A C 2.577 180.168 177.584 0.012 0.000 1.192 459 A CA 1.348 53.394 52.037 0.013 0.000 0.611 459 A CB -1.609 17.401 19.000 0.017 0.000 0.832 459 A HN 0.806 nan 8.150 nan 0.000 0.442 460 A N -0.131 122.698 122.820 0.015 0.000 1.927 460 A HA -0.177 4.144 4.320 0.001 0.000 0.220 460 A C 2.109 179.703 177.584 0.017 0.000 1.185 460 A CA 2.562 54.610 52.037 0.019 0.000 0.639 460 A CB -1.441 17.567 19.000 0.013 0.000 0.820 460 A HN 0.907 nan 8.150 nan 0.000 0.451 461 T N -2.409 112.150 114.554 0.008 0.000 3.244 461 T HA 0.349 4.699 4.350 0.001 0.000 0.254 461 T C 0.374 175.074 174.700 0.001 0.000 1.024 461 T CA 0.457 62.561 62.100 0.005 0.000 0.920 461 T CB -0.583 68.285 68.868 0.000 0.000 1.042 461 T HN 0.839 nan 8.240 nan 0.000 0.572 462 K N 1.537 121.937 120.400 -0.001 0.000 4.418 462 K HA -0.241 4.079 4.320 0.001 0.000 0.285 462 K C -0.150 176.440 176.600 -0.016 0.000 0.874 462 K CA 1.146 57.425 56.287 -0.014 0.000 0.844 462 K CB -2.046 30.442 32.500 -0.019 0.000 1.691 462 K HN 0.499 nan 8.250 nan 0.000 0.433 463 Q N 1.870 121.663 119.800 -0.012 0.000 2.063 463 Q HA 0.173 4.514 4.340 0.001 0.000 0.245 463 Q C 0.084 176.081 176.000 -0.005 0.000 0.828 463 Q CA -0.105 55.691 55.803 -0.011 0.000 1.089 463 Q CB 0.425 29.159 28.738 -0.008 0.000 1.232 463 Q HN 0.698 nan 8.270 nan 0.000 0.445 464 L N -1.144 120.070 121.223 -0.015 0.000 2.433 464 L HA 0.428 4.769 4.340 0.001 0.000 0.275 464 L C -0.027 176.820 176.870 -0.039 0.000 1.128 464 L CA -0.237 54.596 54.840 -0.011 0.000 0.875 464 L CB 0.483 42.521 42.059 -0.035 0.000 1.171 464 L HN -0.207 nan 8.230 nan 0.000 0.463 465 D N 4.199 124.598 120.400 -0.002 0.000 2.422 465 D HA 0.105 4.746 4.640 0.001 0.000 0.227 465 D C 0.686 176.884 176.300 -0.171 0.000 1.190 465 D CA -0.227 53.741 54.000 -0.053 0.000 0.905 465 D CB 1.460 42.284 40.800 0.039 0.000 1.034 465 D HN 0.754 nan 8.370 nan 0.000 0.507 466 M N 2.873 122.317 119.600 -0.259 0.000 2.086 466 M HA 0.005 4.486 4.480 0.001 0.000 0.261 466 M C 1.840 177.874 176.300 -0.443 0.000 1.067 466 M CA 1.742 56.828 55.300 -0.356 0.000 1.116 466 M CB -0.398 31.931 32.600 -0.451 0.000 1.348 466 M HN 0.370 nan 8.290 nan 0.000 0.407 467 G N -1.274 107.199 108.800 -0.545 0.000 2.402 467 G HA2 -0.048 3.913 3.960 0.001 0.000 0.216 467 G HA3 -0.048 3.913 3.960 0.001 0.000 0.216 467 G C 1.498 176.302 174.900 -0.161 0.000 1.162 467 G CA 0.674 45.548 45.100 -0.377 0.000 0.777 467 G HN 0.634 nan 8.290 nan 0.000 0.539 468 G N 0.516 109.234 108.800 -0.136 0.000 2.628 468 G HA2 -0.281 3.679 3.960 0.001 0.000 0.217 468 G HA3 -0.281 3.679 3.960 0.001 0.000 0.217 468 G C 1.838 176.618 174.900 -0.200 0.000 1.240 468 G CA 1.636 46.702 45.100 -0.056 0.000 0.792 468 G HN 0.480 nan 8.290 nan 0.000 0.593 469 V N 0.853 120.416 119.914 -0.584 0.000 2.324 469 V HA -0.153 3.968 4.120 0.001 0.000 0.250 469 V C 2.928 178.857 176.094 -0.274 0.000 1.060 469 V CA 2.240 64.042 62.300 -0.829 0.000 1.042 469 V CB -0.325 30.991 31.823 -0.844 0.000 0.650 469 V HN 0.432 nan 8.190 nan 0.000 0.450 470 L N -0.161 120.971 121.223 -0.151 0.000 2.017 470 L HA -0.142 4.199 4.340 0.001 0.000 0.208 470 L C 2.804 179.730 176.870 0.094 0.000 1.073 470 L CA 2.027 56.882 54.840 0.024 0.000 0.745 470 L CB -0.913 41.175 42.059 0.048 0.000 0.894 470 L HN 0.428 nan 8.230 nan 0.000 0.432 471 S N -0.302 115.424 115.700 0.044 0.000 2.370 471 S HA -0.209 4.262 4.470 0.001 0.000 0.226 471 S C 1.614 176.249 174.600 0.059 0.000 1.033 471 S CA 1.797 60.035 58.200 0.064 0.000 1.011 471 S CB -0.262 62.967 63.200 0.048 0.000 0.852 471 S HN 0.424 nan 8.310 nan 0.000 0.457 472 D N 1.133 121.561 120.400 0.047 0.000 2.123 472 D HA -0.011 4.630 4.640 0.001 0.000 0.200 472 D C 2.039 178.377 176.300 0.064 0.000 0.976 472 D CA 0.760 54.803 54.000 0.072 0.000 0.831 472 D CB -0.540 40.336 40.800 0.127 0.000 0.974 472 D HN 0.378 nan 8.370 nan 0.000 0.469 473 L N 0.927 122.183 121.223 0.056 0.000 2.081 473 L HA -0.223 4.117 4.340 0.001 0.000 0.212 473 L C 2.221 179.120 176.870 0.048 0.000 1.080 473 L CA 1.232 56.117 54.840 0.074 0.000 0.754 473 L CB -0.324 41.810 42.059 0.124 0.000 0.893 473 L HN -0.040 nan 8.230 nan 0.000 0.433 474 D N -0.644 119.784 120.400 0.047 0.000 2.117 474 D HA -0.167 4.473 4.640 0.001 0.000 0.197 474 D C 2.007 178.285 176.300 -0.035 0.000 0.987 474 D CA 1.798 55.759 54.000 -0.064 0.000 0.829 474 D CB 0.068 40.877 40.800 0.015 0.000 0.961 474 D HN 0.223 nan 8.370 nan 0.000 0.460 475 T N 0.632 115.193 114.554 0.011 0.000 2.708 475 T HA -0.160 4.191 4.350 0.001 0.000 0.266 475 T C 2.028 176.733 174.700 0.008 0.000 1.037 475 T CA 1.638 63.748 62.100 0.016 0.000 1.146 475 T CB -0.217 68.673 68.868 0.037 0.000 0.865 475 T HN 0.158 nan 8.240 nan 0.000 0.435 476 M N 1.175 120.797 119.600 0.036 0.000 2.088 476 M HA -0.073 4.408 4.480 0.001 0.000 0.256 476 M C 2.447 178.724 176.300 -0.038 0.000 1.071 476 M CA 1.659 56.988 55.300 0.049 0.000 1.097 476 M CB -1.670 31.029 32.600 0.164 0.000 1.315 476 M HN 0.234 nan 8.290 nan 0.000 0.406 477 L N -0.364 120.839 121.223 -0.033 0.000 2.079 477 L HA -0.181 4.160 4.340 0.001 0.000 0.210 477 L C 2.633 179.465 176.870 -0.063 0.000 1.081 477 L CA 0.761 55.565 54.840 -0.060 0.000 0.752 477 L CB -0.697 41.300 42.059 -0.103 0.000 0.896 477 L HN 0.096 nan 8.230 nan 0.000 0.433 478 V N -0.269 119.615 119.914 -0.050 0.000 2.307 478 V HA -0.261 3.859 4.120 0.001 0.000 0.245 478 V C 2.678 178.751 176.094 -0.036 0.000 1.045 478 V CA 1.712 63.998 62.300 -0.025 0.000 1.024 478 V CB -0.865 30.952 31.823 -0.009 0.000 0.651 478 V HN 0.470 nan 8.190 nan 0.000 0.449 479 A N 0.050 122.835 122.820 -0.058 0.000 1.835 479 A HA -0.216 4.105 4.320 0.001 0.000 0.215 479 A C 2.168 179.671 177.584 -0.135 0.000 1.199 479 A CA 2.122 54.107 52.037 -0.086 0.000 0.615 479 A CB -0.874 18.068 19.000 -0.096 0.000 0.838 479 A HN 0.405 nan 8.150 nan 0.000 0.444 480 L N 0.274 121.368 121.223 -0.215 0.000 2.089 480 L HA -0.244 4.097 4.340 0.001 0.000 0.213 480 L C 2.014 178.807 176.870 -0.129 0.000 1.079 480 L CA 2.691 57.373 54.840 -0.264 0.000 0.758 480 L CB -0.654 41.215 42.059 -0.318 0.000 0.891 480 L HN 0.547 nan 8.230 nan 0.000 0.433 481 D N -0.702 119.654 120.400 -0.073 0.000 2.084 481 D HA -0.196 4.445 4.640 0.001 0.000 0.194 481 D C 2.152 178.443 176.300 -0.014 0.000 0.990 481 D CA 1.431 55.420 54.000 -0.017 0.000 0.826 481 D CB 0.065 40.881 40.800 0.027 0.000 0.971 481 D HN 0.319 nan 8.370 nan 0.000 0.453 482 K N 0.010 120.396 120.400 -0.023 0.000 2.057 482 K HA -0.038 4.283 4.320 0.001 0.000 0.207 482 K C 2.158 178.739 176.600 -0.032 0.000 1.049 482 K CA 1.063 57.338 56.287 -0.020 0.000 0.931 482 K CB -0.157 32.330 32.500 -0.020 0.000 0.714 482 K HN 0.095 nan 8.250 nan 0.000 0.440 483 A N 1.420 124.204 122.820 -0.060 0.000 1.978 483 A HA -0.205 4.116 4.320 0.001 0.000 0.220 483 A C 1.852 179.408 177.584 -0.047 0.000 1.170 483 A CA 1.389 53.387 52.037 -0.066 0.000 0.636 483 A CB -0.327 18.602 19.000 -0.118 0.000 0.810 483 A HN 0.314 nan 8.150 nan 0.000 0.448 484 E N -0.814 119.361 120.200 -0.041 0.000 2.478 484 E HA -0.027 4.324 4.350 0.001 0.000 0.198 484 E C 0.100 176.699 176.600 -0.001 0.000 1.046 484 E CA 0.149 56.539 56.400 -0.017 0.000 0.870 484 E CB 0.064 29.760 29.700 -0.008 0.000 0.818 484 E HN 0.456 nan 8.360 nan 0.000 0.527 485 R N 1.354 121.852 120.500 -0.004 0.000 2.651 485 R HA 0.108 4.449 4.340 0.001 0.000 0.282 485 R C -0.795 175.505 176.300 -0.001 0.000 1.565 485 R CA -0.178 55.923 56.100 0.002 0.000 1.661 485 R CB 0.529 30.831 30.300 0.005 0.000 1.189 485 R HN 0.066 nan 8.270 nan 0.000 0.621 490 D N 2.933 123.348 120.400 0.025 0.000 2.713 490 D HA 0.280 4.921 4.640 0.001 0.000 0.229 490 D C 0.689 177.013 176.300 0.040 0.000 1.136 490 D CA -0.147 53.873 54.000 0.035 0.000 1.010 490 D CB 1.194 42.022 40.800 0.046 0.000 1.084 490 D HN 0.419 nan 8.370 nan 0.000 0.495 491 K N 0.092 120.510 120.400 0.029 0.000 2.211 491 K HA -0.071 4.250 4.320 0.001 0.000 0.203 491 K C 0.821 177.446 176.600 0.041 0.000 1.050 491 K CA 0.671 56.975 56.287 0.029 0.000 0.945 491 K CB 0.154 32.666 32.500 0.020 0.000 0.732 491 K HN 0.073 nan 8.250 nan 0.000 0.451 492 D N 0.944 121.367 120.400 0.039 0.000 2.400 492 D HA -0.114 4.527 4.640 0.001 0.000 0.242 492 D C 0.482 176.815 176.300 0.055 0.000 1.077 492 D CA 0.754 54.780 54.000 0.042 0.000 0.943 492 D CB -0.047 40.773 40.800 0.033 0.000 0.882 492 D HN 0.378 nan 8.370 nan 0.000 0.529 493 Q N -0.467 119.378 119.800 0.075 0.000 2.171 493 Q HA 0.172 4.513 4.340 0.001 0.000 0.218 493 Q C 1.673 177.769 176.000 0.160 0.000 0.822 493 Q CA -0.291 55.579 55.803 0.110 0.000 0.987 493 Q CB 0.862 29.679 28.738 0.131 0.000 1.144 493 Q HN 0.193 nan 8.270 nan 0.000 0.494 494 L N 1.102 122.392 121.223 0.112 0.000 2.046 494 L HA -0.141 4.200 4.340 0.001 0.000 0.208 494 L C 1.782 178.729 176.870 0.129 0.000 1.077 494 L CA 1.963 56.868 54.840 0.108 0.000 0.747 494 L CB -0.065 42.027 42.059 0.055 0.000 0.896 494 L HN 0.168 nan 8.230 nan 0.000 0.432 495 K N -0.452 120.005 120.400 0.096 0.000 2.167 495 K HA -0.100 4.221 4.320 0.001 0.000 0.203 495 K C 2.273 178.924 176.600 0.084 0.000 1.052 495 K CA 1.237 57.573 56.287 0.082 0.000 0.956 495 K CB 0.148 32.682 32.500 0.057 0.000 0.735 495 K HN 0.521 nan 8.250 nan 0.000 0.451 496 S N -0.283 115.468 115.700 0.085 0.000 2.406 496 S HA -0.112 4.359 4.470 0.001 0.000 0.228 496 S C 1.866 176.488 174.600 0.037 0.000 1.020 496 S CA 0.558 58.786 58.200 0.047 0.000 0.965 496 S CB -0.467 62.750 63.200 0.028 0.000 0.798 496 S HN 0.251 nan 8.310 nan 0.000 0.488 497 F N 2.997 122.954 119.950 0.012 0.000 2.084 497 F HA -0.026 4.502 4.527 0.001 0.000 0.296 497 F C 2.463 178.270 175.800 0.012 0.000 1.111 497 F CA 1.502 59.507 58.000 0.008 0.000 1.224 497 F CB -0.401 38.604 39.000 0.009 0.000 0.991 497 F HN 0.151 nan 8.300 nan 0.000 0.471 498 N N -0.034 118.824 118.700 0.263 0.000 2.036 498 N HA -0.268 4.473 4.740 0.001 0.000 0.199 498 N C 2.077 177.653 175.510 0.111 0.000 1.036 498 N CA 1.768 54.921 53.050 0.171 0.000 0.870 498 N CB -1.159 37.405 38.487 0.128 0.000 1.055 498 N HN 0.206 nan 8.380 nan 0.000 0.436 499 S N 0.527 116.271 115.700 0.073 0.000 2.372 499 S HA -0.143 4.328 4.470 0.001 0.000 0.227 499 S C 1.931 176.536 174.600 0.007 0.000 1.044 499 S CA 1.119 59.342 58.200 0.038 0.000 1.050 499 S CB -0.422 62.789 63.200 0.018 0.000 0.901 499 S HN 0.280 nan 8.310 nan 0.000 0.447 500 L N 1.579 122.776 121.223 -0.043 0.000 1.976 500 L HA -0.007 4.333 4.340 0.001 0.000 0.209 500 L C 2.104 178.924 176.870 -0.084 0.000 1.071 500 L CA 1.786 56.568 54.840 -0.097 0.000 0.746 500 L CB -0.652 41.274 42.059 -0.222 0.000 0.890 500 L HN 0.389 nan 8.230 nan 0.000 0.432 501 I N -0.773 119.756 120.570 -0.068 0.000 2.182 501 I HA -0.397 3.774 4.170 0.001 0.000 0.248 501 I C 2.274 178.295 176.117 -0.161 0.000 1.073 501 I CA 1.212 62.425 61.300 -0.145 0.000 1.335 501 I CB -0.507 37.503 38.000 0.017 0.000 1.031 501 I HN 0.338 nan 8.210 nan 0.000 0.420 502 L N 0.537 121.806 121.223 0.077 0.000 2.027 502 L HA -0.206 4.135 4.340 0.001 0.000 0.206 502 L C 2.456 179.405 176.870 0.131 0.000 1.074 502 L CA 1.836 56.802 54.840 0.210 0.000 0.745 502 L CB -1.372 40.780 42.059 0.154 0.000 0.898 502 L HN 0.321 nan 8.230 nan 0.000 0.433 503 K N -0.736 119.690 120.400 0.043 0.000 2.211 503 K HA -0.127 4.194 4.320 0.001 0.000 0.203 503 K C 1.829 178.434 176.600 0.007 0.000 1.050 503 K CA 1.455 57.757 56.287 0.025 0.000 0.945 503 K CB 0.213 32.713 32.500 -0.001 0.000 0.732 503 K HN 0.342 nan 8.250 nan 0.000 0.451 504 T N 0.097 114.619 114.554 -0.054 0.000 2.668 504 T HA -0.129 4.222 4.350 0.001 0.000 0.258 504 T C 1.436 176.118 174.700 -0.030 0.000 1.051 504 T CA 1.260 63.305 62.100 -0.092 0.000 1.155 504 T CB -0.696 68.046 68.868 -0.211 0.000 0.864 504 T HN 0.116 nan 8.240 nan 0.000 0.413 505 Y N 1.870 122.175 120.300 0.008 0.000 1.997 505 Y HA -0.279 4.272 4.550 0.001 0.000 0.265 505 Y C 2.824 178.723 175.900 -0.001 0.000 1.193 505 Y CA 1.537 59.634 58.100 -0.005 0.000 1.106 505 Y CB -1.074 37.389 38.460 0.003 0.000 0.940 505 Y HN 0.081 nan 8.280 nan 0.000 0.494 506 R N 0.286 120.901 120.500 0.193 0.000 2.133 506 R HA -0.213 4.128 4.340 0.001 0.000 0.245 506 R C 2.030 178.380 176.300 0.084 0.000 1.137 506 R CA 2.467 58.636 56.100 0.114 0.000 0.947 506 R CB -0.947 29.406 30.300 0.088 0.000 0.865 506 R HN 0.246 nan 8.270 nan 0.000 0.437 507 V N 0.698 120.652 119.914 0.066 0.000 2.490 507 V HA -0.221 3.900 4.120 0.001 0.000 0.250 507 V C 2.159 178.289 176.094 0.061 0.000 1.061 507 V CA 2.019 64.354 62.300 0.058 0.000 1.064 507 V CB -0.437 31.410 31.823 0.039 0.000 0.670 507 V HN 0.355 nan 8.190 nan 0.000 0.461 508 I N 0.664 121.264 120.570 0.050 0.000 2.206 508 I HA -0.173 3.998 4.170 0.001 0.000 0.239 508 I C 2.623 178.768 176.117 0.046 0.000 1.078 508 I CA 1.708 63.026 61.300 0.030 0.000 1.367 508 I CB -0.757 37.254 38.000 0.017 0.000 1.078 508 I HN 0.399 nan 8.210 nan 0.000 0.413 509 E N 1.406 121.641 120.200 0.060 0.000 2.265 509 E HA -0.261 4.090 4.350 0.001 0.000 0.196 509 E C 1.283 177.928 176.600 0.076 0.000 0.996 509 E CA 1.383 57.816 56.400 0.056 0.000 0.832 509 E CB -0.281 29.445 29.700 0.043 0.000 0.756 509 E HN 0.459 nan 8.360 nan 0.000 0.491 510 D N -0.143 120.310 120.400 0.089 0.000 2.078 510 D HA -0.112 4.529 4.640 0.001 0.000 0.193 510 D C -0.302 176.115 176.300 0.195 0.000 0.990 510 D CA 1.191 55.255 54.000 0.107 0.000 0.827 510 D CB 0.134 40.990 40.800 0.093 0.000 0.975 510 D HN 0.170 nan 8.370 nan 0.000 0.451 511 Y N -0.179 120.128 120.300 0.012 0.000 2.323 511 Y HA 0.362 4.913 4.550 0.001 0.000 0.322 511 Y C -0.800 175.104 175.900 0.008 0.000 1.133 511 Y CA -1.118 56.987 58.100 0.009 0.000 1.093 511 Y CB 0.776 39.240 38.460 0.007 0.000 1.203 511 Y HN -0.146 nan 8.280 nan 0.000 0.427 534 F N -2.002 117.906 119.950 -0.069 0.000 2.656 534 F HA 0.179 4.707 4.527 0.001 0.000 0.384 534 F C 1.715 177.449 175.800 -0.110 0.000 0.822 534 F CA -0.338 57.619 58.000 -0.071 0.000 0.994 534 F CB -0.429 38.537 39.000 -0.057 0.000 1.019 534 F HN -0.032 nan 8.300 nan 0.000 0.611 535 M N 1.197 120.181 119.600 -1.026 0.000 2.164 535 M HA -0.219 4.262 4.480 0.001 0.000 0.251 535 M C 1.491 177.523 176.300 -0.448 0.000 1.087 535 M CA 2.172 56.999 55.300 -0.790 0.000 1.071 535 M CB -1.297 30.715 32.600 -0.980 0.000 1.347 535 M HN 0.356 nan 8.290 nan 0.000 0.399 536 L N 1.483 122.518 121.223 -0.314 0.000 1.957 536 L HA -0.262 4.079 4.340 0.001 0.000 0.228 536 L C 3.071 179.878 176.870 -0.106 0.000 1.086 536 L CA 2.855 57.585 54.840 -0.184 0.000 0.796 536 L CB -1.325 40.670 42.059 -0.106 0.000 0.900 536 L HN 0.715 nan 8.230 nan 0.000 0.439 537 S N -1.944 113.728 115.700 -0.046 0.000 2.496 537 S HA 0.056 4.527 4.470 0.001 0.000 0.224 537 S C 1.876 176.490 174.600 0.024 0.000 0.996 537 S CA 0.175 58.374 58.200 -0.001 0.000 0.927 537 S CB -0.275 62.935 63.200 0.016 0.000 0.774 537 S HN 0.222 nan 8.310 nan 0.000 0.524 538 I N 2.379 122.971 120.570 0.037 0.000 2.206 538 I HA -0.018 4.153 4.170 0.001 0.000 0.239 538 I C 2.510 178.690 176.117 0.106 0.000 1.078 538 I CA 1.292 62.660 61.300 0.113 0.000 1.367 538 I CB -1.151 37.027 38.000 0.296 0.000 1.078 538 I HN 0.411 nan 8.210 nan 0.000 0.413 539 V N -2.384 117.561 119.914 0.051 0.000 3.565 539 V HA 0.162 4.283 4.120 0.001 0.000 0.260 539 V C 2.108 178.304 176.094 0.170 0.000 1.231 539 V CA 0.431 62.804 62.300 0.122 0.000 1.100 539 V CB -0.104 31.787 31.823 0.113 0.000 0.807 539 V HN 0.156 nan 8.190 nan 0.000 0.454 540 E N 1.992 122.221 120.200 0.047 0.000 2.118 540 E HA -0.099 4.252 4.350 0.001 0.000 0.195 540 E C -0.177 176.518 176.600 0.158 0.000 0.992 540 E CA 2.310 58.811 56.400 0.169 0.000 0.804 540 E CB -1.322 28.410 29.700 0.053 0.000 0.741 540 E HN 0.538 nan 8.360 nan 0.000 0.458 541 P HA -0.134 nan 4.420 nan 0.000 0.214 541 P C 1.304 178.667 177.300 0.105 0.000 1.163 541 P CA 1.861 65.017 63.100 0.093 0.000 0.889 541 P CB -0.087 31.658 31.700 0.075 0.000 0.790 542 S N -0.215 115.565 115.700 0.133 0.000 2.380 542 S HA -0.227 4.244 4.470 0.001 0.000 0.229 542 S C 1.833 176.503 174.600 0.117 0.000 1.050 542 S CA 1.704 59.980 58.200 0.127 0.000 1.100 542 S CB -1.440 61.916 63.200 0.260 0.000 0.984 542 S HN 0.071 nan 8.310 nan 0.000 0.434 543 L N 1.566 122.886 121.223 0.162 0.000 2.005 543 L HA -0.098 4.243 4.340 0.001 0.000 0.207 543 L C 2.310 179.227 176.870 0.077 0.000 1.072 543 L CA 1.801 56.704 54.840 0.105 0.000 0.744 543 L CB -0.917 41.202 42.059 0.101 0.000 0.895 543 L HN 0.273 nan 8.230 nan 0.000 0.433 544 Q N -0.912 118.945 119.800 0.096 0.000 2.170 544 Q HA -0.222 4.119 4.340 0.001 0.000 0.203 544 Q C 2.370 178.414 176.000 0.073 0.000 0.976 544 Q CA 1.604 57.451 55.803 0.075 0.000 0.858 544 Q CB -0.220 28.563 28.738 0.076 0.000 0.907 544 Q HN 0.466 nan 8.270 nan 0.000 0.433 545 R N 0.452 121.000 120.500 0.079 0.000 2.090 545 R HA -0.047 4.293 4.340 0.001 0.000 0.228 545 R C 1.943 178.320 176.300 0.128 0.000 1.110 545 R CA 0.951 57.106 56.100 0.091 0.000 0.973 545 R CB 0.041 30.383 30.300 0.069 0.000 0.869 545 R HN 0.247 nan 8.270 nan 0.000 0.440 546 I N 0.300 120.917 120.570 0.079 0.000 2.500 546 I HA -0.188 3.983 4.170 0.001 0.000 0.252 546 I C 2.262 178.444 176.117 0.108 0.000 1.142 546 I CA 0.831 62.166 61.300 0.060 0.000 1.451 546 I CB -0.194 37.802 38.000 -0.007 0.000 1.093 546 I HN 0.236 nan 8.210 nan 0.000 0.430 547 Q N 1.015 120.862 119.800 0.078 0.000 2.112 547 Q HA -0.293 4.048 4.340 0.001 0.000 0.206 547 Q C 2.228 178.285 176.000 0.095 0.000 0.987 547 Q CA 1.819 57.662 55.803 0.068 0.000 0.858 547 Q CB -0.138 28.625 28.738 0.042 0.000 0.905 547 Q HN 0.361 nan 8.270 nan 0.000 0.420 548 K N -0.468 119.998 120.400 0.110 0.000 2.147 548 K HA -0.216 4.105 4.320 0.001 0.000 0.205 548 K C 1.560 178.221 176.600 0.102 0.000 1.049 548 K CA 1.371 57.713 56.287 0.091 0.000 0.936 548 K CB 0.010 32.560 32.500 0.082 0.000 0.722 548 K HN 0.291 nan 8.250 nan 0.000 0.446 549 H N 0.324 119.435 119.070 0.069 0.000 2.423 549 H HA -0.016 4.541 4.556 0.001 0.000 0.297 549 H C 1.598 177.045 175.328 0.199 0.000 1.075 549 H CA 1.384 57.509 56.048 0.128 0.000 1.342 549 H CB 0.060 29.878 29.762 0.093 0.000 1.395 549 H HN 0.117 nan 8.280 nan 0.000 0.530 550 L N 0.114 121.480 121.223 0.238 0.000 2.465 550 L HA -0.095 4.246 4.340 0.001 0.000 0.224 550 L C 1.100 178.019 176.870 0.082 0.000 1.145 550 L CA 0.538 55.486 54.840 0.180 0.000 0.834 550 L CB -0.007 42.121 42.059 0.116 0.000 0.944 550 L HN 0.250 nan 8.230 nan 0.000 0.451 551 D N -0.535 119.891 120.400 0.042 0.000 2.271 551 D HA -0.051 4.590 4.640 0.001 0.000 0.206 551 D C 1.218 177.464 176.300 -0.090 0.000 0.967 551 D CA 0.624 54.613 54.000 -0.020 0.000 0.867 551 D CB 0.195 40.989 40.800 -0.011 0.000 0.960 551 D HN 0.487 nan 8.370 nan 0.000 0.509 552 Q N -1.103 118.621 119.800 -0.127 0.000 1.272 552 Q HA -0.251 4.090 4.340 0.001 0.000 0.289 552 Q C -0.628 175.141 176.000 -0.384 0.000 0.967 552 Q CA 0.834 56.408 55.803 -0.381 0.000 0.840 552 Q CB -2.277 26.098 28.738 -0.605 0.000 3.542 552 Q HN 0.025 nan 8.270 nan 0.000 0.481 553 T N 0.931 115.210 114.554 -0.459 0.000 2.109 553 T HA -0.136 4.215 4.350 0.001 0.000 0.561 553 T C -0.895 173.612 174.700 -0.322 0.000 0.876 553 T CA 1.231 63.133 62.100 -0.329 0.000 2.982 553 T CB -1.611 67.151 68.868 -0.176 0.000 1.780 553 T HN 0.635 nan 8.240 nan 0.000 0.436 554 H N 0.628 119.676 119.070 -0.036 0.000 2.502 554 H HA 0.691 5.247 4.556 0.001 0.000 0.338 554 H C 0.729 176.013 175.328 -0.073 0.000 1.155 554 H CA -0.489 55.541 56.048 -0.030 0.000 1.237 554 H CB 1.284 31.056 29.762 0.016 0.000 1.534 554 H HN 0.615 nan 8.280 nan 0.000 0.523 555 S N 0.744 116.478 115.700 0.056 0.000 2.677 555 S HA 0.253 4.724 4.470 0.001 0.000 0.304 555 S C 0.329 174.941 174.600 0.019 0.000 1.108 555 S CA -0.821 57.309 58.200 -0.116 0.000 0.944 555 S CB 0.735 63.857 63.200 -0.131 0.000 1.127 555 S HN 0.433 nan 8.310 nan 0.000 0.511 556 F N 1.136 121.108 119.950 0.037 0.000 2.250 556 F HA -0.033 4.495 4.527 0.001 0.000 0.301 556 F C 2.989 178.801 175.800 0.021 0.000 1.077 556 F CA 1.096 59.111 58.000 0.025 0.000 1.348 556 F CB -1.402 37.608 39.000 0.016 0.000 1.040 556 F HN 0.716 nan 8.300 nan 0.000 0.509 557 S N -0.014 115.789 115.700 0.173 0.000 2.383 557 S HA -0.193 4.277 4.470 0.001 0.000 0.229 557 S C 1.718 176.368 174.600 0.084 0.000 1.030 557 S CA 1.793 60.056 58.200 0.105 0.000 1.002 557 S CB -0.366 62.872 63.200 0.064 0.000 0.829 557 S HN 0.359 nan 8.310 nan 0.000 0.467 558 D N 0.983 121.434 120.400 0.086 0.000 2.312 558 D HA 0.051 4.692 4.640 0.001 0.000 0.211 558 D C 1.842 178.162 176.300 0.033 0.000 0.964 558 D CA 0.413 54.452 54.000 0.064 0.000 0.877 558 D CB -0.296 40.546 40.800 0.070 0.000 0.924 558 D HN 0.468 nan 8.370 nan 0.000 0.515 559 I N 1.476 122.075 120.570 0.048 0.000 2.145 559 I HA -0.269 3.902 4.170 0.001 0.000 0.244 559 I C 2.583 178.707 176.117 0.013 0.000 1.075 559 I CA 1.607 62.922 61.300 0.024 0.000 1.332 559 I CB -0.596 37.432 38.000 0.047 0.000 1.033 559 I HN 0.056 nan 8.210 nan 0.000 0.410 560 G N 0.541 109.357 108.800 0.028 0.000 2.446 560 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 560 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 560 G C 1.787 176.701 174.900 0.023 0.000 1.168 560 G CA 1.266 46.383 45.100 0.027 0.000 0.771 560 G HN 0.532 nan 8.290 nan 0.000 0.551 561 S N 0.529 116.242 115.700 0.021 0.000 2.383 561 S HA 0.043 4.514 4.470 0.001 0.000 0.227 561 S C 2.364 176.945 174.600 -0.032 0.000 1.026 561 S CA 1.061 59.266 58.200 0.007 0.000 0.981 561 S CB -0.395 62.833 63.200 0.046 0.000 0.818 561 S HN 0.289 nan 8.310 nan 0.000 0.472 562 L N 1.080 122.283 121.223 -0.034 0.000 2.141 562 L HA 0.009 4.349 4.340 0.001 0.000 0.209 562 L C 2.590 179.452 176.870 -0.014 0.000 1.094 562 L CA 0.658 55.462 54.840 -0.061 0.000 0.763 562 L CB -0.588 41.400 42.059 -0.118 0.000 0.908 562 L HN 0.254 nan 8.230 nan 0.000 0.437 563 V N -0.318 119.595 119.914 -0.002 0.000 2.548 563 V HA -0.199 3.922 4.120 0.001 0.000 0.249 563 V C 2.581 178.717 176.094 0.070 0.000 1.055 563 V CA 1.482 63.795 62.300 0.022 0.000 1.065 563 V CB -0.530 31.300 31.823 0.012 0.000 0.681 563 V HN 0.397 nan 8.190 nan 0.000 0.462 564 R N -0.045 120.490 120.500 0.059 0.000 2.073 564 R HA -0.017 4.324 4.340 0.001 0.000 0.229 564 R C 2.485 178.835 176.300 0.083 0.000 1.120 564 R CA 1.304 57.460 56.100 0.094 0.000 0.967 564 R CB -0.520 29.831 30.300 0.086 0.000 0.862 564 R HN 0.507 nan 8.270 nan 0.000 0.436 565 A N 0.883 123.709 122.820 0.010 0.000 1.883 565 A HA -0.241 4.080 4.320 0.001 0.000 0.217 565 A C 2.037 179.646 177.584 0.041 0.000 1.186 565 A CA 1.599 53.622 52.037 -0.024 0.000 0.624 565 A CB -0.909 17.999 19.000 -0.153 0.000 0.822 565 A HN 0.416 nan 8.150 nan 0.000 0.444 566 H N -0.508 118.539 119.070 -0.039 0.000 2.387 566 H HA -0.081 4.476 4.556 0.002 0.000 0.299 566 H C 1.913 177.200 175.328 -0.068 0.000 1.090 566 H CA 1.764 57.785 56.048 -0.045 0.000 1.332 566 H CB 0.004 29.739 29.762 -0.045 0.000 1.386 566 H HN 0.225 nan 8.280 nan 0.000 0.516 567 K N 0.443 120.845 120.400 0.004 0.000 2.097 567 K HA -0.162 4.159 4.320 0.001 0.000 0.206 567 K C 2.159 178.510 176.600 -0.415 0.000 1.049 567 K CA 1.433 57.615 56.287 -0.174 0.000 0.933 567 K CB -0.629 31.817 32.500 -0.090 0.000 0.717 567 K HN 0.483 nan 8.250 nan 0.000 0.442 568 H N 0.298 119.187 119.070 -0.301 0.000 2.423 568 H HA 0.062 4.619 4.556 0.001 0.000 0.297 568 H C 1.968 177.184 175.328 -0.188 0.000 1.075 568 H CA 1.430 57.350 56.048 -0.214 0.000 1.342 568 H CB 0.083 29.875 29.762 0.049 0.000 1.395 568 H HN 0.037 nan 8.280 nan 0.000 0.530 569 L N -0.029 121.113 121.223 -0.135 0.000 2.027 569 L HA -0.128 4.213 4.340 0.001 0.000 0.206 569 L C 2.310 179.022 176.870 -0.263 0.000 1.074 569 L CA 1.550 56.279 54.840 -0.185 0.000 0.745 569 L CB -0.477 41.459 42.059 -0.204 0.000 0.898 569 L HN 0.420 nan 8.230 nan 0.000 0.433 570 E N -0.293 119.693 120.200 -0.357 0.000 2.097 570 E HA -0.213 4.137 4.350 0.001 0.000 0.196 570 E C 2.034 178.496 176.600 -0.229 0.000 1.000 570 E CA 1.971 58.198 56.400 -0.289 0.000 0.804 570 E CB -0.146 29.382 29.700 -0.287 0.000 0.740 570 E HN 0.503 nan 8.360 nan 0.000 0.454 571 T N 1.631 116.000 114.554 -0.309 0.000 2.668 571 T HA -0.130 4.221 4.350 0.001 0.000 0.262 571 T C 2.019 176.631 174.700 -0.147 0.000 1.045 571 T CA 0.838 62.787 62.100 -0.252 0.000 1.152 571 T CB -0.378 68.256 68.868 -0.390 0.000 0.864 571 T HN 0.078 nan 8.240 nan 0.000 0.419 572 L N 0.463 121.582 121.223 -0.173 0.000 1.997 572 L HA -0.167 4.174 4.340 0.001 0.000 0.216 572 L C 2.577 179.446 176.870 -0.002 0.000 1.074 572 L CA 1.473 56.282 54.840 -0.052 0.000 0.763 572 L CB -0.702 41.349 42.059 -0.013 0.000 0.890 572 L HN 0.235 nan 8.230 nan 0.000 0.434 573 L N -0.226 120.967 121.223 -0.050 0.000 1.994 573 L HA -0.241 4.100 4.340 0.001 0.000 0.208 573 L C 2.567 179.421 176.870 -0.027 0.000 1.071 573 L CA 1.528 56.343 54.840 -0.041 0.000 0.745 573 L CB -0.183 41.822 42.059 -0.090 0.000 0.892 573 L HN 0.170 nan 8.230 nan 0.000 0.431 574 E N -0.631 119.540 120.200 -0.048 0.000 2.097 574 E HA -0.212 4.139 4.350 0.001 0.000 0.196 574 E C 1.949 178.550 176.600 0.002 0.000 1.000 574 E CA 1.958 58.342 56.400 -0.026 0.000 0.804 574 E CB -0.249 29.428 29.700 -0.038 0.000 0.740 574 E HN 0.422 nan 8.360 nan 0.000 0.454 575 V N 0.147 120.066 119.914 0.008 0.000 2.255 575 V HA -0.195 3.926 4.120 0.001 0.000 0.243 575 V C 2.324 178.455 176.094 0.061 0.000 1.038 575 V CA 1.522 63.843 62.300 0.036 0.000 1.008 575 V CB -0.595 31.255 31.823 0.046 0.000 0.645 575 V HN 0.286 nan 8.190 nan 0.000 0.449 576 L N -0.137 121.133 121.223 0.078 0.000 2.129 576 L HA -0.154 4.187 4.340 0.001 0.000 0.212 576 L C 2.248 179.154 176.870 0.059 0.000 1.087 576 L CA 1.751 56.642 54.840 0.086 0.000 0.757 576 L CB -0.447 41.676 42.059 0.108 0.000 0.896 576 L HN 0.125 nan 8.230 nan 0.000 0.434 577 V N -1.599 118.341 119.914 0.042 0.000 2.346 577 V HA -0.231 3.890 4.120 0.001 0.000 0.244 577 V C 2.403 178.518 176.094 0.036 0.000 1.037 577 V CA 1.930 64.251 62.300 0.035 0.000 1.029 577 V CB -0.516 31.317 31.823 0.018 0.000 0.663 577 V HN 0.471 nan 8.190 nan 0.000 0.454 578 T N 1.558 116.132 114.554 0.032 0.000 2.665 578 T HA -0.240 4.111 4.350 0.001 0.000 0.268 578 T C 1.871 176.591 174.700 0.033 0.000 1.035 578 T CA 2.287 64.406 62.100 0.031 0.000 1.151 578 T CB -0.381 68.504 68.868 0.029 0.000 0.862 578 T HN 0.550 nan 8.240 nan 0.000 0.438 579 L N 0.032 121.279 121.223 0.041 0.000 2.156 579 L HA 0.039 4.380 4.340 0.001 0.000 0.208 579 L C 2.309 179.203 176.870 0.040 0.000 1.095 579 L CA 1.413 56.278 54.840 0.042 0.000 0.770 579 L CB -0.672 41.426 42.059 0.065 0.000 0.914 579 L HN 0.111 nan 8.230 nan 0.000 0.439 580 S N 0.458 116.183 115.700 0.042 0.000 2.382 580 S HA -0.184 4.286 4.470 0.001 0.000 0.228 580 S C 1.845 176.466 174.600 0.036 0.000 1.027 580 S CA 1.608 59.832 58.200 0.040 0.000 0.991 580 S CB -0.260 62.969 63.200 0.048 0.000 0.823 580 S HN 0.564 nan 8.310 nan 0.000 0.469 581 Q N 0.634 120.455 119.800 0.035 0.000 2.045 581 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 581 Q C 2.285 178.300 176.000 0.026 0.000 0.991 581 Q CA 1.235 57.057 55.803 0.031 0.000 0.851 581 Q CB -0.137 28.619 28.738 0.030 0.000 0.911 581 Q HN 0.373 nan 8.270 nan 0.000 0.418 582 Q N -0.482 119.333 119.800 0.024 0.000 2.424 582 Q HA 0.013 4.354 4.340 0.001 0.000 0.204 582 Q C 1.161 177.172 176.000 0.019 0.000 0.933 582 Q CA 0.502 56.317 55.803 0.020 0.000 0.929 582 Q CB 0.375 29.124 28.738 0.018 0.000 1.037 582 Q HN 0.390 nan 8.270 nan 0.000 0.511 583 G N 1.291 110.105 108.800 0.023 0.000 3.352 583 G HA2 -0.047 3.913 3.960 0.001 0.000 0.236 583 G HA3 -0.047 3.913 3.960 0.001 0.000 0.236 583 G C 0.044 174.956 174.900 0.019 0.000 1.324 583 G CA -0.014 45.101 45.100 0.024 0.000 1.404 583 G HN 0.219 nan 8.290 nan 0.000 0.542 584 Q N -1.051 118.759 119.800 0.016 0.000 3.236 584 Q HA -0.125 4.216 4.340 0.001 0.000 0.025 584 Q C -2.403 173.603 176.000 0.009 0.000 1.711 584 Q CA -0.064 55.745 55.803 0.011 0.000 0.240 584 Q CB -0.556 28.188 28.738 0.009 0.000 0.585 584 Q HN 0.236 nan 8.270 nan 0.000 0.322 585 P HA -0.096 nan 4.420 nan 0.000 0.148 585 P C 0.083 177.381 177.300 -0.003 0.000 0.756 585 P CA 0.526 63.623 63.100 -0.004 0.000 1.236 585 P CB -0.360 31.334 31.700 -0.009 0.000 1.438 586 V N 3.585 123.503 119.914 0.008 0.000 2.780 586 V HA -0.098 4.022 4.120 0.001 0.000 0.301 586 V C 0.951 177.051 176.094 0.010 0.000 1.168 586 V CA 0.656 62.968 62.300 0.020 0.000 1.305 586 V CB 0.118 31.976 31.823 0.058 0.000 0.858 586 V HN 0.661 nan 8.190 nan 0.000 0.502 587 S N 4.376 120.084 115.700 0.014 0.000 2.608 587 S HA 0.171 4.642 4.470 0.001 0.000 0.261 587 S C 1.519 176.142 174.600 0.038 0.000 1.314 587 S CA 0.095 58.300 58.200 0.010 0.000 0.992 587 S CB 1.216 64.416 63.200 0.001 0.000 0.935 587 S HN 1.580 nan 8.310 nan 0.000 0.564 588 S N 0.538 116.254 115.700 0.028 0.000 2.402 588 S HA -0.165 4.306 4.470 0.001 0.000 0.229 588 S C 1.668 176.337 174.600 0.116 0.000 1.021 588 S CA 0.977 59.214 58.200 0.062 0.000 0.974 588 S CB -0.794 62.424 63.200 0.029 0.000 0.800 588 S HN 0.847 nan 8.310 nan 0.000 0.484 589 E N 1.150 121.393 120.200 0.072 0.000 2.107 589 E HA -0.094 4.257 4.350 0.001 0.000 0.191 589 E C 1.910 178.568 176.600 0.097 0.000 0.982 589 E CA 1.536 57.978 56.400 0.070 0.000 0.809 589 E CB -1.371 28.340 29.700 0.018 0.000 0.756 589 E HN 0.601 nan 8.360 nan 0.000 0.459 590 T N 0.877 115.474 114.554 0.072 0.000 2.708 590 T HA -0.193 4.158 4.350 0.001 0.000 0.266 590 T C 1.708 176.512 174.700 0.174 0.000 1.037 590 T CA 1.516 63.665 62.100 0.082 0.000 1.146 590 T CB -0.746 68.141 68.868 0.032 0.000 0.865 590 T HN 0.267 nan 8.240 nan 0.000 0.435 591 Y N 2.059 122.386 120.300 0.044 0.000 2.097 591 Y HA -0.128 4.423 4.550 0.002 0.000 0.282 591 Y C 2.695 178.624 175.900 0.047 0.000 1.152 591 Y CA 1.509 59.632 58.100 0.037 0.000 1.136 591 Y CB -0.912 37.559 38.460 0.018 0.000 0.975 591 Y HN 0.216 nan 8.280 nan 0.000 0.498 592 G N -0.338 108.570 108.800 0.180 0.000 2.513 592 G HA2 -0.395 3.565 3.960 0.001 0.000 0.219 592 G HA3 -0.395 3.565 3.960 0.001 0.000 0.219 592 G C 1.617 176.535 174.900 0.030 0.000 1.160 592 G CA 1.233 46.383 45.100 0.083 0.000 0.767 592 G HN 0.546 nan 8.290 nan 0.000 0.571 593 F N 0.981 120.897 119.950 -0.056 0.000 2.113 593 F HA 0.123 4.651 4.527 0.001 0.000 0.297 593 F C 2.525 178.267 175.800 -0.097 0.000 1.103 593 F CA 1.022 58.981 58.000 -0.068 0.000 1.248 593 F CB -0.210 38.751 39.000 -0.066 0.000 0.999 593 F HN 0.049 nan 8.300 nan 0.000 0.475 594 L N 0.412 121.617 121.223 -0.030 0.000 2.042 594 L HA -0.295 4.046 4.340 0.001 0.000 0.210 594 L C 2.161 178.866 176.870 -0.276 0.000 1.076 594 L CA 1.410 56.158 54.840 -0.153 0.000 0.749 594 L CB -0.849 41.163 42.059 -0.079 0.000 0.893 594 L HN 0.221 nan 8.230 nan 0.000 0.432 595 N N -0.257 118.247 118.700 -0.326 0.000 2.309 595 N HA -0.151 4.590 4.740 0.001 0.000 0.182 595 N C 1.919 177.284 175.510 -0.242 0.000 1.018 595 N CA 0.943 53.811 53.050 -0.302 0.000 0.876 595 N CB -0.128 38.156 38.487 -0.338 0.000 0.972 595 N HN 0.353 nan 8.380 nan 0.000 0.434 596 R N 0.262 120.594 120.500 -0.280 0.000 2.062 596 R HA 0.017 4.358 4.340 0.001 0.000 0.229 596 R C 1.941 178.055 176.300 -0.310 0.000 1.128 596 R CA 0.515 56.454 56.100 -0.269 0.000 0.960 596 R CB -0.201 29.922 30.300 -0.295 0.000 0.855 596 R HN 0.010 nan 8.270 nan 0.000 0.432 597 L N 0.670 121.617 121.223 -0.461 0.000 1.978 597 L HA -0.266 4.075 4.340 0.001 0.000 0.218 597 L C 2.410 179.148 176.870 -0.219 0.000 1.075 597 L CA 2.301 56.924 54.840 -0.361 0.000 0.767 597 L CB -1.043 40.786 42.059 -0.384 0.000 0.890 597 L HN 0.245 nan 8.230 nan 0.000 0.434 598 A N -1.021 121.679 122.820 -0.199 0.000 1.869 598 A HA -0.355 3.966 4.320 0.001 0.000 0.218 598 A C 2.321 179.841 177.584 -0.108 0.000 1.203 598 A CA 2.263 54.217 52.037 -0.140 0.000 0.638 598 A CB -0.896 18.021 19.000 -0.138 0.000 0.831 598 A HN 0.532 nan 8.150 nan 0.000 0.450 599 E N -0.545 119.588 120.200 -0.112 0.000 2.118 599 E HA -0.117 4.233 4.350 0.001 0.000 0.195 599 E C 2.049 178.614 176.600 -0.058 0.000 0.992 599 E CA 1.409 57.764 56.400 -0.076 0.000 0.804 599 E CB -0.288 29.366 29.700 -0.076 0.000 0.741 599 E HN 0.578 nan 8.360 nan 0.000 0.458 600 A N 0.981 123.753 122.820 -0.080 0.000 1.872 600 A HA -0.163 4.158 4.320 0.001 0.000 0.214 600 A C 2.076 179.644 177.584 -0.026 0.000 1.187 600 A CA 1.590 53.596 52.037 -0.052 0.000 0.614 600 A CB -0.527 18.425 19.000 -0.079 0.000 0.826 600 A HN 0.222 nan 8.150 nan 0.000 0.442 601 K N 0.130 120.495 120.400 -0.059 0.000 2.015 601 K HA -0.234 4.087 4.320 0.001 0.000 0.216 601 K C 1.887 178.518 176.600 0.052 0.000 1.052 601 K CA 2.273 58.534 56.287 -0.044 0.000 0.937 601 K CB -0.534 31.896 32.500 -0.116 0.000 0.719 601 K HN 0.549 nan 8.250 nan 0.000 0.446 602 I N -0.411 120.169 120.570 0.017 0.000 2.394 602 I HA -0.137 4.034 4.170 0.001 0.000 0.251 602 I C 1.825 177.963 176.117 0.036 0.000 1.136 602 I CA 1.753 63.072 61.300 0.033 0.000 1.425 602 I CB -0.706 37.297 38.000 0.006 0.000 1.079 602 I HN 0.048 nan 8.210 nan 0.000 0.425 603 T N 1.171 115.741 114.554 0.027 0.000 2.867 603 T HA -0.046 4.305 4.350 0.001 0.000 0.268 603 T C 1.727 176.461 174.700 0.056 0.000 1.057 603 T CA 1.712 63.832 62.100 0.034 0.000 1.136 603 T CB -0.368 68.516 68.868 0.027 0.000 0.874 603 T HN 0.373 nan 8.240 nan 0.000 0.466 604 L N 1.018 122.286 121.223 0.075 0.000 2.056 604 L HA 0.074 4.415 4.340 0.001 0.000 0.207 604 L C 2.434 179.345 176.870 0.068 0.000 1.078 604 L CA 1.615 56.512 54.840 0.096 0.000 0.749 604 L CB -0.973 41.167 42.059 0.135 0.000 0.901 604 L HN 0.068 nan 8.230 nan 0.000 0.433 605 S N -0.703 115.043 115.700 0.077 0.000 2.382 605 S HA -0.205 4.265 4.470 0.001 0.000 0.228 605 S C 1.846 176.433 174.600 -0.022 0.000 1.027 605 S CA 1.127 59.305 58.200 -0.037 0.000 0.991 605 S CB -0.328 62.868 63.200 -0.006 0.000 0.823 605 S HN 0.552 nan 8.310 nan 0.000 0.469 606 Q N 1.133 120.941 119.800 0.013 0.000 2.084 606 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 606 Q C 2.003 178.019 176.000 0.026 0.000 0.978 606 Q CA 1.533 57.345 55.803 0.015 0.000 0.844 606 Q CB -0.227 28.525 28.738 0.023 0.000 0.898 606 Q HN 0.638 nan 8.270 nan 0.000 0.426 607 Q N -0.396 119.430 119.800 0.045 0.000 2.096 607 Q HA -0.095 4.246 4.340 0.001 0.000 0.197 607 Q C 2.125 178.159 176.000 0.057 0.000 0.964 607 Q CA 0.750 56.601 55.803 0.080 0.000 0.838 607 Q CB 0.034 28.858 28.738 0.144 0.000 0.906 607 Q HN 0.200 nan 8.270 nan 0.000 0.444 608 L N 1.344 122.568 121.223 0.002 0.000 2.131 608 L HA -0.145 4.196 4.340 0.001 0.000 0.210 608 L C 1.663 178.519 176.870 -0.022 0.000 1.092 608 L CA 1.550 56.370 54.840 -0.033 0.000 0.759 608 L CB -0.382 41.616 42.059 -0.100 0.000 0.903 608 L HN 0.213 nan 8.230 nan 0.000 0.435 609 N N -1.609 117.076 118.700 -0.024 0.000 2.270 609 N HA -0.113 4.627 4.740 0.001 0.000 0.181 609 N C 1.477 176.993 175.510 0.010 0.000 1.016 609 N CA 1.592 54.631 53.050 -0.018 0.000 0.870 609 N CB 0.110 38.582 38.487 -0.025 0.000 0.979 609 N HN 0.397 nan 8.380 nan 0.000 0.431 610 T N 1.752 116.324 114.554 0.030 0.000 2.777 610 T HA -0.077 4.273 4.350 0.001 0.000 0.266 610 T C 1.963 176.710 174.700 0.078 0.000 1.040 610 T CA 0.449 62.578 62.100 0.049 0.000 1.141 610 T CB -0.163 68.739 68.868 0.056 0.000 0.868 610 T HN 0.045 nan 8.240 nan 0.000 0.444 611 L N 1.301 122.581 121.223 0.095 0.000 1.994 611 L HA -0.053 4.288 4.340 0.001 0.000 0.208 611 L C 2.528 179.466 176.870 0.112 0.000 1.071 611 L CA 1.768 56.701 54.840 0.155 0.000 0.745 611 L CB -0.814 41.331 42.059 0.144 0.000 0.892 611 L HN 0.242 nan 8.230 nan 0.000 0.431 612 Q N -1.184 118.636 119.800 0.034 0.000 2.096 612 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 612 Q C 2.239 178.215 176.000 -0.040 0.000 0.982 612 Q CA 1.904 57.692 55.803 -0.025 0.000 0.850 612 Q CB -0.229 28.489 28.738 -0.034 0.000 0.901 612 Q HN 0.636 nan 8.270 nan 0.000 0.422 613 Q N 0.446 120.241 119.800 -0.008 0.000 2.096 613 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 613 Q C 2.087 178.086 176.000 -0.001 0.000 0.982 613 Q CA 1.327 57.126 55.803 -0.007 0.000 0.850 613 Q CB 0.009 28.752 28.738 0.009 0.000 0.901 613 Q HN 0.425 nan 8.270 nan 0.000 0.422 614 Q N 0.056 119.886 119.800 0.051 0.000 2.124 614 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 614 Q C 2.033 178.018 176.000 -0.026 0.000 0.977 614 Q CA 1.211 57.086 55.803 0.121 0.000 0.850 614 Q CB -0.011 28.907 28.738 0.300 0.000 0.901 614 Q HN 0.370 nan 8.270 nan 0.000 0.429 615 Q N 0.116 119.746 119.800 -0.283 0.000 2.119 615 Q HA -0.175 4.166 4.340 0.001 0.000 0.201 615 Q C 1.594 177.374 176.000 -0.366 0.000 0.972 615 Q CA 0.840 56.191 55.803 -0.752 0.000 0.847 615 Q CB 0.313 28.605 28.738 -0.743 0.000 0.903 615 Q HN 0.277 nan 8.270 nan 0.000 0.433 616 E N -0.073 120.014 120.200 -0.189 0.000 2.150 616 E HA -0.101 4.250 4.350 0.001 0.000 0.193 616 E C 2.037 178.592 176.600 -0.076 0.000 0.985 616 E CA 0.864 57.197 56.400 -0.110 0.000 0.814 616 E CB -0.063 29.596 29.700 -0.068 0.000 0.752 616 E HN 0.221 nan 8.360 nan 0.000 0.466 617 S N 0.962 116.629 115.700 -0.056 0.000 2.368 617 S HA -0.107 4.364 4.470 0.001 0.000 0.224 617 S C 2.089 176.679 174.600 -0.016 0.000 1.029 617 S CA 1.022 59.212 58.200 -0.017 0.000 0.988 617 S CB -0.140 63.069 63.200 0.016 0.000 0.838 617 S HN 0.403 nan 8.310 nan 0.000 0.462 618 A N 1.927 124.724 122.820 -0.039 0.000 1.877 618 A HA -0.135 4.186 4.320 0.001 0.000 0.216 618 A C 2.027 179.583 177.584 -0.046 0.000 1.186 618 A CA 1.445 53.471 52.037 -0.018 0.000 0.620 618 A CB -0.493 18.490 19.000 -0.029 0.000 0.822 618 A HN 0.401 nan 8.150 nan 0.000 0.443 619 K N -0.580 119.765 120.400 -0.092 0.000 2.113 619 K HA -0.190 4.130 4.320 0.001 0.000 0.208 619 K C 2.173 178.766 176.600 -0.013 0.000 1.047 619 K CA 1.420 57.676 56.287 -0.050 0.000 0.928 619 K CB -0.281 32.188 32.500 -0.052 0.000 0.716 619 K HN 0.495 nan 8.250 nan 0.000 0.446 620 A N 0.703 123.515 122.820 -0.014 0.000 1.984 620 A HA -0.097 4.224 4.320 0.001 0.000 0.214 620 A C 1.975 179.561 177.584 0.004 0.000 1.173 620 A CA 0.649 52.685 52.037 -0.001 0.000 0.673 620 A CB -0.153 18.844 19.000 -0.004 0.000 0.830 620 A HN 0.233 nan 8.150 nan 0.000 0.453 621 Q N -0.722 119.080 119.800 0.002 0.000 2.020 621 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 621 Q C 2.032 178.033 176.000 0.001 0.000 0.982 621 Q CA 1.582 57.387 55.803 0.004 0.000 0.838 621 Q CB -0.405 28.336 28.738 0.004 0.000 0.899 621 Q HN 0.543 nan 8.270 nan 0.000 0.423 622 L N 0.419 121.641 121.223 -0.002 0.000 2.064 622 L HA -0.282 4.058 4.340 0.001 0.000 0.216 622 L C 2.021 178.895 176.870 0.006 0.000 1.077 622 L CA 2.038 56.876 54.840 -0.005 0.000 0.766 622 L CB -0.709 41.343 42.059 -0.011 0.000 0.890 622 L HN 0.062 nan 8.230 nan 0.000 0.435 623 S N -0.968 114.740 115.700 0.014 0.000 2.414 623 S HA 0.016 4.487 4.470 0.001 0.000 0.227 623 S C 1.910 176.524 174.600 0.023 0.000 1.022 623 S CA 1.226 59.441 58.200 0.025 0.000 0.958 623 S CB -0.263 62.960 63.200 0.038 0.000 0.797 623 S HN 0.468 nan 8.310 nan 0.000 0.493 624 I N 1.323 121.906 120.570 0.023 0.000 2.202 624 I HA -0.146 4.025 4.170 0.001 0.000 0.242 624 I C 2.087 178.232 176.117 0.046 0.000 1.091 624 I CA 0.895 62.211 61.300 0.027 0.000 1.368 624 I CB -0.274 37.741 38.000 0.025 0.000 1.058 624 I HN 0.230 nan 8.210 nan 0.000 0.410 625 L N 0.458 121.713 121.223 0.053 0.000 1.997 625 L HA -0.300 4.041 4.340 0.001 0.000 0.216 625 L C 2.580 179.553 176.870 0.171 0.000 1.074 625 L CA 1.690 56.597 54.840 0.112 0.000 0.763 625 L CB -0.610 41.461 42.059 0.018 0.000 0.890 625 L HN 0.258 nan 8.230 nan 0.000 0.434 626 I N -0.043 120.582 120.570 0.092 0.000 2.127 626 I HA -0.312 3.859 4.170 0.001 0.000 0.241 626 I C 2.173 178.261 176.117 -0.047 0.000 1.075 626 I CA 1.556 62.872 61.300 0.027 0.000 1.334 626 I CB -1.083 36.916 38.000 -0.002 0.000 1.040 626 I HN 0.408 nan 8.210 nan 0.000 0.405 627 N N 1.103 119.788 118.700 -0.025 0.000 2.272 627 N HA -0.167 4.574 4.740 0.001 0.000 0.185 627 N C 1.870 177.338 175.510 -0.069 0.000 1.014 627 N CA 1.063 54.084 53.050 -0.047 0.000 0.870 627 N CB -0.377 38.099 38.487 -0.018 0.000 0.975 627 N HN 0.426 nan 8.380 nan 0.000 0.433 628 R N 0.517 120.999 120.500 -0.031 0.000 2.073 628 R HA -0.005 4.336 4.340 0.001 0.000 0.229 628 R C 2.325 178.512 176.300 -0.189 0.000 1.120 628 R CA 1.249 57.336 56.100 -0.023 0.000 0.967 628 R CB -0.465 29.892 30.300 0.096 0.000 0.862 628 R HN 0.374 nan 8.270 nan 0.000 0.436 629 S N 0.410 115.902 115.700 -0.347 0.000 2.392 629 S HA -0.166 4.305 4.470 0.001 0.000 0.232 629 S C 2.209 176.168 174.600 -1.070 0.000 1.041 629 S CA 1.453 59.008 58.200 -1.075 0.000 1.026 629 S CB -0.939 61.646 63.200 -1.026 0.000 0.845 629 S HN 0.462 nan 8.310 nan 0.000 0.465 630 G N 1.803 110.271 108.800 -0.554 0.000 2.517 630 G HA2 -0.252 3.709 3.960 0.001 0.000 0.222 630 G HA3 -0.252 3.709 3.960 0.001 0.000 0.222 630 G C 1.670 176.350 174.900 -0.365 0.000 1.109 630 G CA 1.382 46.240 45.100 -0.402 0.000 0.746 630 G HN 0.933 nan 8.290 nan 0.000 0.576 631 S N -0.445 115.046 115.700 -0.349 0.000 2.507 631 S HA -0.035 4.436 4.470 0.001 0.000 0.235 631 S C 1.800 176.168 174.600 -0.388 0.000 0.988 631 S CA 1.203 59.264 58.200 -0.231 0.000 0.944 631 S CB -0.496 62.661 63.200 -0.071 0.000 0.762 631 S HN 0.905 nan 8.310 nan 0.000 0.526 632 W N -1.260 119.711 121.300 -0.548 0.000 2.340 632 W HA 0.585 5.245 4.660 0.001 0.000 0.250 632 W C 1.533 177.790 176.519 -0.435 0.000 0.952 632 W CA -0.015 56.859 57.345 -0.786 0.000 1.219 632 W CB -0.276 28.621 29.460 -0.938 0.000 0.921 632 W HN 0.229 nan 8.180 nan 0.000 0.603 633 A N 2.209 124.757 122.820 -0.454 0.000 1.917 633 A HA -0.326 3.995 4.320 0.001 0.000 0.219 633 A C 1.818 179.351 177.584 -0.085 0.000 1.182 633 A CA 2.729 54.582 52.037 -0.307 0.000 0.633 633 A CB -1.096 17.620 19.000 -0.472 0.000 0.819 633 A HN 0.275 nan 8.150 nan 0.000 0.448 634 D N -0.373 119.961 120.400 -0.110 0.000 2.084 634 D HA -0.112 4.528 4.640 0.001 0.000 0.196 634 D C 1.891 178.196 176.300 0.009 0.000 0.985 634 D CA 1.797 55.768 54.000 -0.048 0.000 0.826 634 D CB -0.347 40.420 40.800 -0.054 0.000 0.978 634 D HN 0.177 nan 8.370 nan 0.000 0.456 635 V N 1.206 121.133 119.914 0.021 0.000 2.261 635 V HA -0.188 3.933 4.120 0.001 0.000 0.246 635 V C 2.758 178.919 176.094 0.112 0.000 1.047 635 V CA 1.977 64.334 62.300 0.094 0.000 1.015 635 V CB -1.218 30.723 31.823 0.197 0.000 0.642 635 V HN 0.343 nan 8.190 nan 0.000 0.446 636 A N -0.113 122.784 122.820 0.129 0.000 1.933 636 A HA -0.249 4.072 4.320 0.001 0.000 0.218 636 A C 2.437 180.082 177.584 0.102 0.000 1.175 636 A CA 2.052 54.169 52.037 0.132 0.000 0.628 636 A CB -0.579 18.535 19.000 0.190 0.000 0.814 636 A HN 0.486 nan 8.150 nan 0.000 0.444 637 R N -0.813 119.740 120.500 0.088 0.000 2.075 637 R HA -0.138 4.203 4.340 0.001 0.000 0.232 637 R C 2.330 178.666 176.300 0.060 0.000 1.126 637 R CA 1.530 57.669 56.100 0.065 0.000 0.963 637 R CB -0.211 30.110 30.300 0.036 0.000 0.858 637 R HN 0.580 nan 8.270 nan 0.000 0.435 638 Q N 0.038 119.872 119.800 0.056 0.000 1.990 638 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 638 Q C 2.222 178.262 176.000 0.066 0.000 0.980 638 Q CA 1.674 57.509 55.803 0.053 0.000 0.832 638 Q CB -0.406 28.360 28.738 0.048 0.000 0.897 638 Q HN 0.264 nan 8.270 nan 0.000 0.427 639 S N 1.506 117.252 115.700 0.076 0.000 2.393 639 S HA -0.212 4.259 4.470 0.001 0.000 0.234 639 S C 1.903 176.566 174.600 0.105 0.000 1.064 639 S CA 1.699 59.950 58.200 0.084 0.000 1.088 639 S CB -0.390 62.856 63.200 0.076 0.000 0.939 639 S HN 0.237 nan 8.310 nan 0.000 0.448 640 L N 1.145 122.424 121.223 0.095 0.000 2.209 640 L HA 0.071 4.412 4.340 0.001 0.000 0.207 640 L C 2.197 179.156 176.870 0.148 0.000 1.094 640 L CA 1.391 56.304 54.840 0.122 0.000 0.790 640 L CB -0.705 41.401 42.059 0.077 0.000 0.932 640 L HN 0.243 nan 8.230 nan 0.000 0.447 641 Q N -0.583 119.274 119.800 0.094 0.000 2.002 641 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 641 Q C 2.296 178.325 176.000 0.047 0.000 0.988 641 Q CA 2.151 57.993 55.803 0.066 0.000 0.843 641 Q CB -0.276 28.488 28.738 0.043 0.000 0.908 641 Q HN 0.442 nan 8.270 nan 0.000 0.420 642 R N -0.205 120.323 120.500 0.047 0.000 2.103 642 R HA -0.190 4.151 4.340 0.001 0.000 0.242 642 R C 2.199 178.492 176.300 -0.012 0.000 1.142 642 R CA 1.591 57.700 56.100 0.015 0.000 0.960 642 R CB -0.553 29.768 30.300 0.036 0.000 0.858 642 R HN 0.247 nan 8.270 nan 0.000 0.439 643 F N 2.443 122.345 119.950 -0.081 0.000 2.091 643 F HA -0.249 4.279 4.527 0.001 0.000 0.299 643 F C 1.655 177.342 175.800 -0.188 0.000 1.103 643 F CA 1.795 59.709 58.000 -0.144 0.000 1.228 643 F CB -0.177 38.754 39.000 -0.114 0.000 0.984 643 F HN -0.044 nan 8.300 nan 0.000 0.477 644 D N 0.030 120.371 120.400 -0.098 0.000 2.264 644 D HA -0.066 4.575 4.640 0.001 0.000 0.208 644 D C 0.880 177.059 176.300 -0.203 0.000 0.966 644 D CA 0.740 54.642 54.000 -0.162 0.000 0.864 644 D CB -0.459 40.356 40.800 0.026 0.000 0.933 644 D HN 0.131 nan 8.370 nan 0.000 0.499 645 S N 0.941 116.536 115.700 -0.176 0.000 2.589 645 S HA 0.015 4.486 4.470 0.001 0.000 0.306 645 S C 1.204 175.673 174.600 -0.218 0.000 1.221 645 S CA 0.770 58.878 58.200 -0.154 0.000 1.159 645 S CB -0.208 62.922 63.200 -0.116 0.000 0.990 645 S HN 0.424 nan 8.310 nan 0.000 0.514 646 T N 0.355 114.809 114.554 -0.167 0.000 7.814 646 T HA -0.310 4.041 4.350 0.001 0.000 0.355 646 T C 0.346 174.909 174.700 -0.228 0.000 1.456 646 T CA 1.608 63.614 62.100 -0.156 0.000 2.464 646 T CB -1.001 67.805 68.868 -0.104 0.000 2.795 646 T HN 0.512 nan 8.240 nan 0.000 1.240 659 A N 3.317 126.193 122.820 0.093 0.000 1.903 659 A HA -0.052 4.269 4.320 0.001 0.000 0.219 659 A C 2.280 179.901 177.584 0.063 0.000 1.191 659 A CA 2.077 54.156 52.037 0.070 0.000 0.638 659 A CB -0.944 18.082 19.000 0.044 0.000 0.823 659 A HN 1.421 nan 8.150 nan 0.000 0.451 660 I N -2.210 118.376 120.570 0.027 0.000 2.676 660 I HA -0.143 4.028 4.170 0.001 0.000 0.259 660 I C 1.746 177.840 176.117 -0.038 0.000 1.194 660 I CA 2.038 63.322 61.300 -0.026 0.000 1.473 660 I CB -1.693 36.262 38.000 -0.075 0.000 1.096 660 I HN 0.397 nan 8.210 nan 0.000 0.443 661 H N 1.630 120.724 119.070 0.040 0.000 2.326 661 H HA 0.058 4.615 4.556 0.001 0.000 0.301 661 H C 2.435 177.811 175.328 0.081 0.000 1.081 661 H CA 2.027 58.107 56.048 0.054 0.000 1.334 661 H CB 0.035 29.832 29.762 0.059 0.000 1.385 661 H HN 0.260 nan 8.280 nan 0.000 0.504 662 R N 0.393 121.022 120.500 0.215 0.000 2.073 662 R HA -0.194 4.146 4.340 0.001 0.000 0.234 662 R C 2.348 178.730 176.300 0.137 0.000 1.134 662 R CA 1.547 57.758 56.100 0.186 0.000 0.952 662 R CB -0.411 29.979 30.300 0.150 0.000 0.850 662 R HN 0.423 nan 8.270 nan 0.000 0.433 663 Q N 0.431 120.282 119.800 0.085 0.000 2.152 663 Q HA -0.193 4.148 4.340 0.001 0.000 0.206 663 Q C 2.134 178.145 176.000 0.019 0.000 0.985 663 Q CA 1.782 57.611 55.803 0.043 0.000 0.863 663 Q CB -0.019 28.727 28.738 0.014 0.000 0.904 663 Q HN 0.298 nan 8.270 nan 0.000 0.422 664 M N -1.074 118.534 119.600 0.014 0.000 2.200 664 M HA -0.152 4.329 4.480 0.001 0.000 0.265 664 M C 1.774 178.068 176.300 -0.009 0.000 1.066 664 M CA 1.204 56.481 55.300 -0.037 0.000 1.127 664 M CB 0.063 32.654 32.600 -0.014 0.000 1.379 664 M HN 0.338 nan 8.290 nan 0.000 0.420 665 M N 0.641 120.303 119.600 0.103 0.000 2.200 665 M HA 0.029 4.510 4.480 0.001 0.000 0.265 665 M C 2.162 178.549 176.300 0.145 0.000 1.066 665 M CA 1.766 57.144 55.300 0.129 0.000 1.127 665 M CB -0.899 31.817 32.600 0.194 0.000 1.379 665 M HN 0.364 nan 8.290 nan 0.000 0.420 666 A N -0.642 122.270 122.820 0.153 0.000 1.972 666 A HA 0.008 4.329 4.320 0.001 0.000 0.219 666 A C 2.299 179.924 177.584 0.069 0.000 1.169 666 A CA 1.908 54.028 52.037 0.139 0.000 0.635 666 A CB -1.125 17.943 19.000 0.113 0.000 0.810 666 A HN 0.536 nan 8.150 nan 0.000 0.446 667 A N -1.388 121.426 122.820 -0.009 0.000 1.929 667 A HA -0.103 4.217 4.320 0.001 0.000 0.216 667 A C 2.024 179.566 177.584 -0.069 0.000 1.176 667 A CA 1.323 53.315 52.037 -0.076 0.000 0.628 667 A CB -0.798 18.102 19.000 -0.167 0.000 0.816 667 A HN 0.621 nan 8.150 nan 0.000 0.444 668 H N -0.068 119.016 119.070 0.023 0.000 2.387 668 H HA -0.049 4.507 4.556 0.001 0.000 0.299 668 H C 2.580 178.007 175.328 0.164 0.000 1.090 668 H CA 1.354 57.431 56.048 0.048 0.000 1.332 668 H CB -0.536 29.178 29.762 -0.080 0.000 1.386 668 H HN 0.516 nan 8.280 nan 0.000 0.516 669 A N 1.420 124.405 122.820 0.275 0.000 1.851 669 A HA -0.179 4.141 4.320 0.001 0.000 0.216 669 A C 2.758 180.368 177.584 0.043 0.000 1.195 669 A CA 2.270 54.367 52.037 0.099 0.000 0.622 669 A CB -1.122 17.942 19.000 0.107 0.000 0.831 669 A HN 0.442 nan 8.150 nan 0.000 0.444 670 A N -0.328 122.523 122.820 0.050 0.000 1.948 670 A HA -0.137 4.184 4.320 0.001 0.000 0.220 670 A C 2.044 179.639 177.584 0.019 0.000 1.177 670 A CA 1.794 53.845 52.037 0.023 0.000 0.636 670 A CB -0.575 18.434 19.000 0.017 0.000 0.815 670 A HN 0.451 nan 8.150 nan 0.000 0.449 671 I N 0.026 120.620 120.570 0.039 0.000 2.179 671 I HA -0.197 3.974 4.170 0.001 0.000 0.242 671 I C 2.587 178.731 176.117 0.046 0.000 1.088 671 I CA 2.145 63.471 61.300 0.044 0.000 1.357 671 I CB -1.937 36.107 38.000 0.073 0.000 1.051 671 I HN 0.283 nan 8.210 nan 0.000 0.409 672 T N 1.959 116.551 114.554 0.062 0.000 2.652 672 T HA -0.174 4.177 4.350 0.001 0.000 0.267 672 T C 2.144 176.839 174.700 -0.008 0.000 1.039 672 T CA 1.337 63.455 62.100 0.030 0.000 1.153 672 T CB -0.509 68.345 68.868 -0.023 0.000 0.863 672 T HN 0.236 nan 8.240 nan 0.000 0.428 673 L N 0.684 121.890 121.223 -0.029 0.000 2.042 673 L HA -0.182 4.159 4.340 0.001 0.000 0.210 673 L C 2.911 179.765 176.870 -0.027 0.000 1.076 673 L CA 1.345 56.165 54.840 -0.034 0.000 0.749 673 L CB -0.628 41.411 42.059 -0.032 0.000 0.893 673 L HN 0.232 nan 8.230 nan 0.000 0.432 674 Q N 0.721 120.510 119.800 -0.018 0.000 2.096 674 Q HA -0.231 4.110 4.340 0.001 0.000 0.204 674 Q C 1.961 177.944 176.000 -0.028 0.000 0.982 674 Q CA 1.759 57.546 55.803 -0.026 0.000 0.850 674 Q CB -0.102 28.628 28.738 -0.015 0.000 0.901 674 Q HN 0.466 nan 8.270 nan 0.000 0.422 675 E N -1.056 119.145 120.200 0.001 0.000 2.265 675 E HA -0.105 4.245 4.350 0.001 0.000 0.196 675 E C 1.183 177.809 176.600 0.043 0.000 0.996 675 E CA 1.206 57.620 56.400 0.024 0.000 0.832 675 E CB 0.140 29.873 29.700 0.055 0.000 0.756 675 E HN 0.396 nan 8.360 nan 0.000 0.491 676 V N -1.636 118.298 119.914 0.033 0.000 3.176 676 V HA 0.174 4.295 4.120 0.001 0.000 0.332 676 V C 1.550 177.609 176.094 -0.059 0.000 1.414 676 V CA 0.370 62.730 62.300 0.099 0.000 1.133 676 V CB 0.418 32.313 31.823 0.119 0.000 1.088 676 V HN 0.135 nan 8.190 nan 0.000 0.473 677 S N 0.015 115.628 115.700 -0.144 0.000 2.428 677 S HA -0.104 4.367 4.470 0.001 0.000 0.230 677 S C 1.543 175.991 174.600 -0.253 0.000 1.014 677 S CA 1.194 59.301 58.200 -0.155 0.000 0.957 677 S CB -0.434 62.697 63.200 -0.115 0.000 0.784 677 S HN 0.717 nan 8.310 nan 0.000 0.499 678 E N 0.527 120.435 120.200 -0.487 0.000 2.171 678 E HA -0.129 4.222 4.350 0.001 0.000 0.197 678 E C 0.587 176.910 176.600 -0.461 0.000 0.997 678 E CA 1.365 57.378 56.400 -0.644 0.000 0.810 678 E CB -0.277 28.681 29.700 -1.237 0.000 0.738 678 E HN 0.730 nan 8.360 nan 0.000 0.467 679 F N -0.645 119.261 119.950 -0.073 0.000 2.661 679 F HA 0.107 4.634 4.527 0.001 0.000 0.306 679 F C 2.222 177.883 175.800 -0.231 0.000 1.094 679 F CA 0.413 58.330 58.000 -0.140 0.000 1.254 679 F CB -0.229 38.666 39.000 -0.175 0.000 1.040 679 F HN -0.060 nan 8.300 nan 0.000 0.562 680 T N -2.526 111.999 114.554 -0.049 0.000 2.867 680 T HA -0.181 4.170 4.350 0.001 0.000 0.268 680 T C 1.576 176.228 174.700 -0.081 0.000 1.057 680 T CA 1.992 64.036 62.100 -0.093 0.000 1.136 680 T CB -0.347 68.475 68.868 -0.076 0.000 0.874 680 T HN 0.150 nan 8.240 nan 0.000 0.466 681 D N 1.359 121.735 120.400 -0.040 0.000 2.087 681 D HA -0.106 4.535 4.640 0.001 0.000 0.192 681 D C 2.092 178.391 176.300 -0.002 0.000 0.993 681 D CA 1.519 55.512 54.000 -0.012 0.000 0.828 681 D CB -0.258 40.548 40.800 0.009 0.000 0.968 681 D HN 0.357 nan 8.370 nan 0.000 0.448 682 D N -0.404 120.006 120.400 0.017 0.000 2.133 682 D HA -0.166 4.475 4.640 0.001 0.000 0.195 682 D C 2.113 178.382 176.300 -0.052 0.000 0.997 682 D CA 0.898 54.930 54.000 0.053 0.000 0.840 682 D CB -0.145 40.740 40.800 0.142 0.000 0.947 682 D HN 0.348 nan 8.370 nan 0.000 0.452 683 M N -0.079 119.316 119.600 -0.342 0.000 2.229 683 M HA -0.101 4.380 4.480 0.001 0.000 0.264 683 M C 2.324 178.554 176.300 -0.118 0.000 1.063 683 M CA 0.820 55.806 55.300 -0.524 0.000 1.114 683 M CB -0.086 32.061 32.600 -0.756 0.000 1.387 683 M HN -0.082 nan 8.290 nan 0.000 0.420 684 R N 0.755 121.217 120.500 -0.062 0.000 2.090 684 R HA -0.068 4.273 4.340 0.001 0.000 0.228 684 R C 1.593 177.932 176.300 0.064 0.000 1.110 684 R CA 1.241 57.343 56.100 0.004 0.000 0.973 684 R CB -0.180 30.111 30.300 -0.014 0.000 0.869 684 R HN 0.489 nan 8.270 nan 0.000 0.440 685 N N -0.144 118.606 118.700 0.084 0.000 2.166 685 N HA -0.191 4.550 4.740 0.001 0.000 0.186 685 N C 1.673 177.282 175.510 0.164 0.000 1.019 685 N CA 1.187 54.301 53.050 0.107 0.000 0.856 685 N CB -0.178 38.376 38.487 0.111 0.000 0.993 685 N HN 0.148 nan 8.380 nan 0.000 0.426 686 F N 2.409 122.409 119.950 0.084 0.000 2.126 686 F HA -0.199 4.330 4.527 0.002 0.000 0.299 686 F C 2.678 178.543 175.800 0.109 0.000 1.096 686 F CA 1.690 59.781 58.000 0.153 0.000 1.255 686 F CB -0.583 38.606 39.000 0.314 0.000 0.997 686 F HN -0.011 nan 8.300 nan 0.000 0.479 687 T N -2.662 112.006 114.554 0.189 0.000 3.023 687 T HA -0.053 4.298 4.350 0.001 0.000 0.266 687 T C 1.934 176.618 174.700 -0.026 0.000 1.093 687 T CA 1.036 63.168 62.100 0.053 0.000 1.129 687 T CB -0.951 67.991 68.868 0.123 0.000 0.899 687 T HN 0.143 nan 8.240 nan 0.000 0.491 688 V N 1.946 121.857 119.914 -0.005 0.000 2.759 688 V HA -0.073 4.047 4.120 0.001 0.000 0.256 688 V C 2.002 178.066 176.094 -0.050 0.000 1.080 688 V CA 1.809 64.100 62.300 -0.015 0.000 1.101 688 V CB -0.415 31.413 31.823 0.007 0.000 0.698 688 V HN 0.463 nan 8.190 nan 0.000 0.477 689 D N -1.151 119.188 120.400 -0.101 0.000 2.380 689 D HA 0.004 4.645 4.640 0.001 0.000 0.212 689 D C 2.308 178.492 176.300 -0.193 0.000 1.021 689 D CA 1.217 55.141 54.000 -0.126 0.000 0.884 689 D CB 0.220 40.948 40.800 -0.120 0.000 1.001 689 D HN 0.531 nan 8.370 nan 0.000 0.506 690 S N 0.066 115.573 115.700 -0.322 0.000 2.478 690 S HA 0.005 4.476 4.470 0.001 0.000 0.222 690 S C 1.942 176.452 174.600 -0.151 0.000 1.008 690 S CA 0.074 58.070 58.200 -0.340 0.000 0.928 690 S CB -0.045 62.754 63.200 -0.668 0.000 0.781 690 S HN 0.022 nan 8.310 nan 0.000 0.518 691 I N 2.981 123.492 120.570 -0.099 0.000 2.113 691 I HA -0.006 4.165 4.170 0.001 0.000 0.238 691 I C -0.630 175.466 176.117 -0.035 0.000 1.070 691 I CA 1.014 62.288 61.300 -0.043 0.000 1.332 691 I CB -2.583 35.404 38.000 -0.023 0.000 1.044 691 I HN 0.255 nan 8.210 nan 0.000 0.402 692 P HA -0.146 nan 4.420 nan 0.000 0.216 692 P C 2.052 179.340 177.300 -0.020 0.000 1.150 692 P CA 1.068 64.151 63.100 -0.028 0.000 0.837 692 P CB -0.067 31.617 31.700 -0.027 0.000 0.786 693 L N -0.743 120.464 121.223 -0.026 0.000 2.017 693 L HA -0.108 4.233 4.340 0.001 0.000 0.208 693 L C 2.261 179.138 176.870 0.013 0.000 1.073 693 L CA 1.727 56.567 54.840 -0.000 0.000 0.745 693 L CB -1.465 40.581 42.059 -0.021 0.000 0.894 693 L HN -0.140 nan 8.230 nan 0.000 0.432 694 L N -1.287 119.933 121.223 -0.005 0.000 2.131 694 L HA -0.235 4.106 4.340 0.001 0.000 0.210 694 L C 2.418 179.294 176.870 0.009 0.000 1.092 694 L CA 0.868 55.714 54.840 0.010 0.000 0.759 694 L CB -0.465 41.598 42.059 0.007 0.000 0.903 694 L HN 0.264 nan 8.230 nan 0.000 0.435 695 I N -0.499 120.068 120.570 -0.005 0.000 2.252 695 I HA -0.275 3.896 4.170 0.001 0.000 0.245 695 I C 2.642 178.740 176.117 -0.032 0.000 1.102 695 I CA 1.397 62.686 61.300 -0.017 0.000 1.385 695 I CB -0.370 37.614 38.000 -0.026 0.000 1.064 695 I HN 0.224 nan 8.210 nan 0.000 0.414 696 Q N -0.127 119.655 119.800 -0.030 0.000 2.061 696 Q HA -0.169 4.172 4.340 0.001 0.000 0.204 696 Q C 2.249 178.222 176.000 -0.045 0.000 0.984 696 Q CA 1.477 57.230 55.803 -0.083 0.000 0.846 696 Q CB -0.278 28.447 28.738 -0.021 0.000 0.902 696 Q HN 0.465 nan 8.270 nan 0.000 0.421 697 L N -0.057 121.226 121.223 0.099 0.000 2.456 697 L HA -0.010 4.331 4.340 0.001 0.000 0.224 697 L C 1.276 178.203 176.870 0.095 0.000 1.148 697 L CA 0.339 55.287 54.840 0.180 0.000 0.825 697 L CB -1.160 40.985 42.059 0.143 0.000 0.937 697 L HN 0.354 nan 8.230 nan 0.000 0.450 698 G N 0.739 109.560 108.800 0.036 0.000 2.682 698 G HA2 -0.351 3.610 3.960 0.001 0.000 0.256 698 G HA3 -0.351 3.610 3.960 0.001 0.000 0.256 698 G C 0.447 175.364 174.900 0.029 0.000 1.333 698 G CA 0.336 45.449 45.100 0.022 0.000 0.904 698 G HN 0.368 nan 8.290 nan 0.000 0.569 699 R N -0.168 120.346 120.500 0.023 0.000 2.404 699 R HA 0.359 4.700 4.340 0.001 0.000 0.237 699 R C 1.645 177.960 176.300 0.024 0.000 0.907 699 R CA 0.526 56.639 56.100 0.022 0.000 1.063 699 R CB 0.451 30.761 30.300 0.016 0.000 1.134 699 R HN 0.718 nan 8.270 nan 0.000 0.529 700 S N 1.441 117.159 115.700 0.029 0.000 2.558 700 S HA -0.046 4.425 4.470 0.001 0.000 0.287 700 S C 0.658 175.277 174.600 0.032 0.000 1.321 700 S CA -0.271 57.947 58.200 0.030 0.000 1.048 700 S CB 0.669 63.892 63.200 0.039 0.000 0.844 700 S HN 0.299 nan 8.310 nan 0.000 0.512 701 S N 5.219 120.934 115.700 0.026 0.000 3.700 701 S HA 0.572 5.043 4.470 0.001 0.000 0.192 701 S C -0.190 174.427 174.600 0.028 0.000 1.430 701 S CA -0.790 57.425 58.200 0.025 0.000 0.999 701 S CB -1.041 62.171 63.200 0.020 0.000 1.411 701 S HN 0.616 nan 8.310 nan 0.000 0.491 705 E N 0.287 120.514 120.200 0.045 0.000 2.106 705 E HA -0.247 4.104 4.350 0.001 0.000 0.192 705 E C 1.640 178.272 176.600 0.053 0.000 0.984 705 E CA 1.417 57.843 56.400 0.044 0.000 0.806 705 E CB -0.416 29.312 29.700 0.046 0.000 0.750 705 E HN 0.584 nan 8.360 nan 0.000 0.458 706 H N 0.272 119.338 119.070 -0.006 0.000 2.428 706 H HA 0.033 4.590 4.556 0.001 0.000 0.296 706 H C 1.939 177.261 175.328 -0.011 0.000 1.062 706 H CA 1.136 57.178 56.048 -0.009 0.000 1.350 706 H CB 0.058 29.812 29.762 -0.014 0.000 1.403 706 H HN 0.220 nan 8.280 nan 0.000 0.533 707 L N -0.392 120.820 121.223 -0.017 0.000 2.093 707 L HA -0.088 4.252 4.340 0.001 0.000 0.208 707 L C 2.097 178.918 176.870 -0.082 0.000 1.085 707 L CA 1.029 55.829 54.840 -0.067 0.000 0.755 707 L CB -0.311 41.733 42.059 -0.024 0.000 0.904 707 L HN 0.213 nan 8.230 nan 0.000 0.435 708 V N -0.589 119.296 119.914 -0.048 0.000 2.488 708 V HA -0.154 3.966 4.120 0.001 0.000 0.246 708 V C 2.496 178.556 176.094 -0.057 0.000 1.046 708 V CA 1.368 63.648 62.300 -0.032 0.000 1.053 708 V CB -0.443 31.378 31.823 -0.004 0.000 0.679 708 V HN 0.435 nan 8.190 nan 0.000 0.458 709 E N -0.075 120.070 120.200 -0.092 0.000 2.031 709 E HA -0.256 4.095 4.350 0.001 0.000 0.193 709 E C 2.256 178.774 176.600 -0.136 0.000 0.994 709 E CA 1.345 57.684 56.400 -0.102 0.000 0.800 709 E CB -0.254 29.381 29.700 -0.108 0.000 0.752 709 E HN 0.652 nan 8.360 nan 0.000 0.447 710 Q N 0.262 119.916 119.800 -0.244 0.000 2.096 710 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 710 Q C 2.339 178.284 176.000 -0.090 0.000 0.982 710 Q CA 1.246 56.928 55.803 -0.201 0.000 0.850 710 Q CB -0.199 28.374 28.738 -0.275 0.000 0.901 710 Q HN 0.139 nan 8.270 nan 0.000 0.422 711 R N 0.493 120.951 120.500 -0.070 0.000 2.096 711 R HA -0.146 4.195 4.340 0.001 0.000 0.235 711 R C 1.677 177.975 176.300 -0.004 0.000 1.127 711 R CA 1.179 57.266 56.100 -0.022 0.000 0.968 711 R CB 0.200 30.495 30.300 -0.008 0.000 0.861 711 R HN 0.162 nan 8.270 nan 0.000 0.440 712 E N 0.435 120.627 120.200 -0.014 0.000 2.170 712 E HA -0.123 4.227 4.350 0.001 0.000 0.191 712 E C 1.655 178.260 176.600 0.009 0.000 0.981 712 E CA 0.615 57.016 56.400 0.003 0.000 0.830 712 E CB 0.001 29.701 29.700 -0.001 0.000 0.775 712 E HN 0.320 nan 8.360 nan 0.000 0.470 713 K N 0.720 121.115 120.400 -0.008 0.000 2.032 713 K HA -0.146 4.175 4.320 0.001 0.000 0.209 713 K C 2.202 178.825 176.600 0.038 0.000 1.048 713 K CA 0.820 57.105 56.287 -0.003 0.000 0.927 713 K CB -0.146 32.336 32.500 -0.031 0.000 0.712 713 K HN 0.002 nan 8.250 nan 0.000 0.441 714 L N 1.389 122.644 121.223 0.052 0.000 2.131 714 L HA -0.154 4.187 4.340 0.001 0.000 0.210 714 L C 2.393 179.353 176.870 0.149 0.000 1.092 714 L CA 1.526 56.441 54.840 0.126 0.000 0.759 714 L CB -0.291 41.812 42.059 0.072 0.000 0.903 714 L HN 0.112 nan 8.230 nan 0.000 0.435 715 R N -0.877 119.676 120.500 0.089 0.000 2.090 715 R HA -0.142 4.199 4.340 0.001 0.000 0.228 715 R C 2.256 178.619 176.300 0.105 0.000 1.110 715 R CA 1.155 57.309 56.100 0.090 0.000 0.973 715 R CB -0.173 30.161 30.300 0.056 0.000 0.869 715 R HN 0.461 nan 8.270 nan 0.000 0.440 716 E N 0.883 121.133 120.200 0.084 0.000 2.028 716 E HA -0.187 4.164 4.350 0.001 0.000 0.191 716 E C 2.069 178.734 176.600 0.108 0.000 0.988 716 E CA 1.153 57.599 56.400 0.076 0.000 0.799 716 E CB -0.109 29.617 29.700 0.043 0.000 0.755 716 E HN 0.357 nan 8.360 nan 0.000 0.447 717 L N 0.576 121.869 121.223 0.116 0.000 2.081 717 L HA -0.219 4.122 4.340 0.001 0.000 0.212 717 L C 2.655 179.713 176.870 0.313 0.000 1.080 717 L CA 1.727 56.650 54.840 0.138 0.000 0.754 717 L CB -0.646 41.452 42.059 0.065 0.000 0.893 717 L HN 0.172 nan 8.230 nan 0.000 0.433 718 T N -1.314 113.476 114.554 0.392 0.000 2.777 718 T HA -0.144 4.207 4.350 0.001 0.000 0.266 718 T C 1.944 176.786 174.700 0.236 0.000 1.040 718 T CA 1.785 64.137 62.100 0.419 0.000 1.141 718 T CB -0.327 68.709 68.868 0.280 0.000 0.868 718 T HN 0.580 nan 8.240 nan 0.000 0.444 719 T N 1.279 115.933 114.554 0.166 0.000 2.821 719 T HA -0.038 4.313 4.350 0.001 0.000 0.267 719 T C 1.929 176.694 174.700 0.107 0.000 1.046 719 T CA 0.517 62.686 62.100 0.116 0.000 1.139 719 T CB -0.420 68.502 68.868 0.091 0.000 0.871 719 T HN 0.130 nan 8.240 nan 0.000 0.454 720 I N 2.930 123.575 120.570 0.126 0.000 2.113 720 I HA -0.071 4.100 4.170 0.001 0.000 0.238 720 I C 3.195 179.348 176.117 0.061 0.000 1.070 720 I CA 1.131 62.497 61.300 0.109 0.000 1.332 720 I CB -1.911 36.187 38.000 0.163 0.000 1.044 720 I HN 0.355 nan 8.210 nan 0.000 0.402 721 A N 0.304 123.171 122.820 0.078 0.000 1.884 721 A HA -0.276 4.045 4.320 0.001 0.000 0.219 721 A C 2.334 179.911 177.584 -0.012 0.000 1.197 721 A CA 2.256 54.262 52.037 -0.053 0.000 0.637 721 A CB -0.863 18.199 19.000 0.103 0.000 0.827 721 A HN 0.528 nan 8.150 nan 0.000 0.450 722 E N -1.201 119.033 120.200 0.057 0.000 2.107 722 E HA -0.120 4.231 4.350 0.001 0.000 0.191 722 E C 2.429 179.041 176.600 0.020 0.000 0.982 722 E CA 0.558 56.983 56.400 0.043 0.000 0.809 722 E CB -0.082 29.655 29.700 0.062 0.000 0.756 722 E HN 0.523 nan 8.360 nan 0.000 0.459 723 R N 0.346 120.863 120.500 0.028 0.000 2.070 723 R HA -0.119 4.222 4.340 0.001 0.000 0.233 723 R C 2.478 178.772 176.300 -0.010 0.000 1.137 723 R CA 1.079 57.194 56.100 0.026 0.000 0.945 723 R CB -0.327 30.002 30.300 0.048 0.000 0.845 723 R HN 0.188 nan 8.270 nan 0.000 0.430 724 L N 0.995 122.195 121.223 -0.038 0.000 2.083 724 L HA -0.173 4.168 4.340 0.001 0.000 0.209 724 L C 1.667 178.500 176.870 -0.062 0.000 1.083 724 L CA 0.917 55.714 54.840 -0.072 0.000 0.752 724 L CB -0.536 41.464 42.059 -0.098 0.000 0.899 724 L HN 0.209 nan 8.230 nan 0.000 0.433 725 N N 1.059 119.728 118.700 -0.052 0.000 2.443 725 N HA -0.160 4.581 4.740 0.001 0.000 0.184 725 N C 1.424 176.919 175.510 -0.026 0.000 1.037 725 N CA 0.994 54.019 53.050 -0.042 0.000 0.896 725 N CB -0.175 38.295 38.487 -0.029 0.000 0.959 725 N HN 0.566 nan 8.380 nan 0.000 0.442 726 R N -0.480 120.008 120.500 -0.019 0.000 2.565 726 R HA 0.308 4.649 4.340 0.001 0.000 0.347 726 R C 1.338 177.637 176.300 -0.001 0.000 1.010 726 R CA -0.213 55.878 56.100 -0.015 0.000 1.126 726 R CB -0.394 29.895 30.300 -0.019 0.000 1.331 726 R HN -0.028 nan 8.270 nan 0.000 0.552 727 L N 1.839 123.071 121.223 0.015 0.000 2.013 727 L HA -0.236 4.105 4.340 0.001 0.000 0.212 727 L C 2.180 179.129 176.870 0.132 0.000 1.073 727 L CA 1.999 56.894 54.840 0.091 0.000 0.753 727 L CB -0.303 41.739 42.059 -0.028 0.000 0.890 727 L HN 0.411 nan 8.230 nan 0.000 0.432 728 E N -0.157 120.078 120.200 0.058 0.000 2.023 728 E HA -0.279 4.072 4.350 0.001 0.000 0.196 728 E C 2.175 178.809 176.600 0.057 0.000 1.003 728 E CA 0.969 57.406 56.400 0.062 0.000 0.809 728 E CB -0.753 28.963 29.700 0.025 0.000 0.755 728 E HN 0.250 nan 8.360 nan 0.000 0.449 729 R N 1.224 121.733 120.500 0.015 0.000 2.091 729 R HA -0.087 4.254 4.340 0.001 0.000 0.238 729 R C 2.197 178.469 176.300 -0.046 0.000 1.136 729 R CA 1.747 57.840 56.100 -0.012 0.000 0.959 729 R CB -0.548 29.736 30.300 -0.028 0.000 0.856 729 R HN 0.480 nan 8.270 nan 0.000 0.437 730 E N -1.840 118.308 120.200 -0.088 0.000 2.150 730 E HA -0.169 4.182 4.350 0.001 0.000 0.193 730 E C 1.002 177.380 176.600 -0.371 0.000 0.985 730 E CA 1.250 57.472 56.400 -0.298 0.000 0.814 730 E CB 0.094 29.535 29.700 -0.432 0.000 0.752 730 E HN 0.373 nan 8.360 nan 0.000 0.466 731 W N -1.358 119.967 121.300 0.042 0.000 3.231 731 W HA 0.240 4.902 4.660 0.002 0.000 0.234 731 W C 0.490 177.051 176.519 0.069 0.000 1.099 731 W CA -0.983 56.411 57.345 0.082 0.000 1.467 731 W CB 0.117 29.661 29.460 0.141 0.000 0.800 731 W HN -0.085 nan 8.180 nan 0.000 0.739 732 M N 0.000 119.762 119.600 0.270 0.000 2.572 732 M HA 0.000 4.481 4.480 0.001 0.000 0.227 732 M CA 0.000 55.393 55.300 0.156 0.000 0.988 732 M CB 0.000 32.657 32.600 0.096 0.000 1.302 732 M HN 0.000 nan 8.290 nan 0.000 0.411