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 2vfd_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKYFVAANW KCNGTLESIK SLTNSFNNLD FDPSKLDVVV FPVSVHYDHT DATA SEQUENCE RKLLQSKFST GIQNVSKFGN GSYTGEVSAE IAKDLNIEYV IIGHSERRKY DATA SEQUENCE FHETDEDVRE KLQASLKNNL KAVVCFGESL EQREQNKTIE VITKQVKAFV DATA SEQUENCE DLIDNFDNVI LVYEPLWAIG TGKTATPEQA QLVHKEIRKI VKDTCGEKQA DATA SEQUENCE NQIRILYGGS VNTENCSSLI QQEDIDGFLV GNASLKESFV DIIKSAM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 2 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 3 R N 0.811 121.278 120.500 -0.055 0.000 2.590 3 R HA 0.221 4.564 4.340 0.006 0.000 0.274 3 R C 0.154 176.402 176.300 -0.087 0.000 1.061 3 R CA -0.062 56.025 56.100 -0.022 0.000 1.081 3 R CB 0.587 30.908 30.300 0.035 0.000 0.984 3 R HN 0.619 nan 8.270 nan 0.000 0.448 4 K N 3.405 123.801 120.400 -0.007 0.000 2.349 4 K HA 0.032 4.356 4.320 0.006 0.000 0.288 4 K C -0.660 176.009 176.600 0.115 0.000 1.058 4 K CA -0.230 56.059 56.287 0.003 0.000 0.953 4 K CB 0.400 32.946 32.500 0.076 0.000 0.997 4 K HN 0.288 nan 8.250 nan 0.000 0.477 5 Y N 3.020 123.352 120.300 0.053 0.000 2.511 5 Y HA 0.085 4.638 4.550 0.006 0.000 0.347 5 Y C -0.078 175.882 175.900 0.100 0.000 1.257 5 Y CA -0.025 58.095 58.100 0.034 0.000 1.469 5 Y CB 0.281 38.715 38.460 -0.043 0.000 1.353 5 Y HN 0.470 nan 8.280 nan 0.000 0.617 6 F N 1.334 121.328 119.950 0.072 0.000 2.730 6 F HA 0.557 5.087 4.527 0.006 0.000 0.335 6 F C -1.714 174.064 175.800 -0.037 0.000 1.212 6 F CA -0.806 57.202 58.000 0.014 0.000 1.016 6 F CB 0.900 39.924 39.000 0.040 0.000 1.290 6 F HN 0.093 nan 8.300 nan 0.000 0.495 7 V N 5.577 125.443 119.914 -0.079 0.000 2.378 7 V HA 0.831 4.954 4.120 0.006 0.000 0.288 7 V C -0.339 175.809 176.094 0.090 0.000 1.016 7 V CA -0.538 61.810 62.300 0.080 0.000 0.840 7 V CB 1.275 33.089 31.823 -0.015 0.000 0.994 7 V HN 0.870 nan 8.190 nan 0.000 0.431 8 A N 3.954 126.966 122.820 0.319 0.000 2.355 8 A HA 0.922 5.245 4.320 0.006 0.000 0.317 8 A C -0.044 177.733 177.584 0.321 0.000 1.094 8 A CA -0.466 51.756 52.037 0.309 0.000 0.764 8 A CB 1.596 20.894 19.000 0.497 0.000 1.230 8 A HN 1.262 nan 8.150 nan 0.000 0.448 9 A N 2.526 125.420 122.820 0.125 0.000 2.294 9 A HA 0.522 4.846 4.320 0.006 0.000 0.316 9 A C -0.088 177.489 177.584 -0.012 0.000 1.359 9 A CA -0.545 51.390 52.037 -0.170 0.000 0.956 9 A CB -0.287 18.377 19.000 -0.561 0.000 1.155 9 A HN 0.714 nan 8.150 nan 0.000 0.544 10 N N 3.087 121.832 118.700 0.075 0.000 2.521 10 N HA 0.099 4.843 4.740 0.006 0.000 0.236 10 N C 0.163 175.785 175.510 0.186 0.000 1.067 10 N CA -0.639 52.461 53.050 0.082 0.000 0.939 10 N CB 0.087 38.570 38.487 -0.006 0.000 1.201 10 N HN 0.682 nan 8.380 nan 0.000 0.511 11 W N 3.548 124.867 121.300 0.031 0.000 2.699 11 W HA 0.071 4.734 4.660 0.005 0.000 0.249 11 W C 1.105 177.621 176.519 -0.005 0.000 1.280 11 W CA -0.213 57.132 57.345 -0.001 0.000 1.345 11 W CB -0.574 28.898 29.460 0.020 0.000 1.128 11 W HN 0.521 nan 8.180 nan 0.000 0.642 12 K N -1.213 119.296 120.400 0.181 0.000 1.987 12 K HA -0.358 3.966 4.320 0.006 0.000 0.206 12 K C 0.308 176.968 176.600 0.101 0.000 1.587 12 K CA 1.371 57.697 56.287 0.066 0.000 0.589 12 K CB -1.656 30.852 32.500 0.013 0.000 0.682 12 K HN 0.037 nan 8.250 nan 0.000 0.876 13 C N 3.542 122.876 119.300 0.057 0.000 2.379 13 C HA 0.314 4.777 4.460 0.006 0.000 0.476 13 C C -0.846 174.173 174.990 0.049 0.000 1.068 13 C CA -0.341 58.708 59.018 0.051 0.000 1.406 13 C CB -2.146 25.607 27.740 0.022 0.000 1.496 13 C HN 0.355 nan 8.230 nan 0.000 0.551 14 N N 1.714 120.463 118.700 0.082 0.000 2.331 14 N HA 0.690 5.433 4.740 0.006 0.000 0.280 14 N C -0.586 174.938 175.510 0.023 0.000 1.155 14 N CA 0.157 53.218 53.050 0.019 0.000 0.822 14 N CB 2.186 40.642 38.487 -0.051 0.000 1.619 14 N HN 0.787 nan 8.380 nan 0.000 0.476 15 G N 0.066 108.841 108.800 -0.042 0.000 2.402 15 G HA2 0.162 4.125 3.960 0.006 0.000 0.666 15 G HA3 0.162 4.125 3.960 0.006 0.000 0.666 15 G C -0.907 173.948 174.900 -0.076 0.000 1.402 15 G CA -0.585 44.417 45.100 -0.163 0.000 0.920 15 G HN 0.698 nan 8.290 nan 0.000 0.651 16 T N -0.889 113.543 114.554 -0.204 0.000 2.907 16 T HA 0.690 5.043 4.350 0.006 0.000 0.290 16 T C 1.667 176.217 174.700 -0.250 0.000 1.066 16 T CA -0.366 61.646 62.100 -0.147 0.000 1.012 16 T CB 1.697 70.506 68.868 -0.098 0.000 1.184 16 T HN 0.697 nan 8.240 nan 0.000 0.522 17 L N 0.217 121.317 121.223 -0.205 0.000 2.043 17 L HA -0.114 4.230 4.340 0.006 0.000 0.212 17 L C 3.239 180.073 176.870 -0.060 0.000 1.075 17 L CA 2.040 56.724 54.840 -0.259 0.000 0.752 17 L CB -0.618 41.247 42.059 -0.323 0.000 0.891 17 L HN 0.901 nan 8.230 nan 0.000 0.432 18 E N -0.192 119.958 120.200 -0.084 0.000 2.072 18 E HA -0.189 4.164 4.350 0.006 0.000 0.190 18 E C 2.363 178.902 176.600 -0.102 0.000 0.982 18 E CA 1.250 57.612 56.400 -0.064 0.000 0.803 18 E CB -0.226 29.435 29.700 -0.065 0.000 0.755 18 E HN 0.732 nan 8.360 nan 0.000 0.453 19 S N 0.033 115.641 115.700 -0.154 0.000 2.383 19 S HA -0.059 4.414 4.470 0.006 0.000 0.227 19 S C 2.126 176.550 174.600 -0.294 0.000 1.026 19 S CA 1.384 59.453 58.200 -0.218 0.000 0.981 19 S CB -0.616 62.435 63.200 -0.248 0.000 0.818 19 S HN 0.549 nan 8.310 nan 0.000 0.472 20 I N 1.843 122.240 120.570 -0.288 0.000 2.315 20 I HA -0.137 4.037 4.170 0.006 0.000 0.248 20 I C 2.792 178.780 176.117 -0.215 0.000 1.117 20 I CA 1.458 62.577 61.300 -0.302 0.000 1.404 20 I CB -0.310 37.584 38.000 -0.177 0.000 1.071 20 I HN 0.366 nan 8.210 nan 0.000 0.419 21 K N 0.605 120.941 120.400 -0.106 0.000 2.032 21 K HA -0.241 4.082 4.320 0.006 0.000 0.209 21 K C 2.357 178.872 176.600 -0.143 0.000 1.048 21 K CA 2.021 58.238 56.287 -0.117 0.000 0.927 21 K CB -0.150 32.336 32.500 -0.024 0.000 0.712 21 K HN 0.132 nan 8.250 nan 0.000 0.441 22 S N 0.328 115.941 115.700 -0.145 0.000 2.368 22 S HA -0.118 4.356 4.470 0.006 0.000 0.224 22 S C 1.894 176.374 174.600 -0.199 0.000 1.029 22 S CA 0.988 59.104 58.200 -0.140 0.000 0.988 22 S CB -0.239 62.887 63.200 -0.123 0.000 0.838 22 S HN 0.362 nan 8.310 nan 0.000 0.462 23 L N 1.844 122.879 121.223 -0.313 0.000 2.044 23 L HA -0.003 4.341 4.340 0.006 0.000 0.205 23 L C 2.735 179.216 176.870 -0.648 0.000 1.075 23 L CA 2.585 57.124 54.840 -0.502 0.000 0.747 23 L CB -1.373 40.288 42.059 -0.663 0.000 0.903 23 L HN 0.582 nan 8.230 nan 0.000 0.435 24 T N -3.000 111.277 114.554 -0.461 0.000 2.788 24 T HA -0.208 4.146 4.350 0.006 0.000 0.268 24 T C 1.827 176.429 174.700 -0.163 0.000 1.044 24 T CA 1.510 63.403 62.100 -0.345 0.000 1.139 24 T CB -0.842 67.888 68.868 -0.230 0.000 0.867 24 T HN 0.379 nan 8.240 nan 0.000 0.454 25 N N 1.187 119.811 118.700 -0.126 0.000 2.104 25 N HA -0.113 4.630 4.740 0.006 0.000 0.190 25 N C 2.111 177.643 175.510 0.037 0.000 1.024 25 N CA 1.664 54.694 53.050 -0.034 0.000 0.853 25 N CB -0.709 37.752 38.487 -0.042 0.000 1.008 25 N HN 0.411 nan 8.380 nan 0.000 0.424 26 S N -1.141 114.572 115.700 0.022 0.000 2.368 26 S HA -0.069 4.405 4.470 0.006 0.000 0.225 26 S C 1.630 176.430 174.600 0.332 0.000 1.030 26 S CA 0.866 59.148 58.200 0.137 0.000 0.999 26 S CB -0.525 62.743 63.200 0.114 0.000 0.844 26 S HN 0.347 nan 8.310 nan 0.000 0.459 27 F N 2.551 122.557 119.950 0.093 0.000 2.161 27 F HA 0.003 4.533 4.527 0.005 0.000 0.300 27 F C 2.305 178.313 175.800 0.347 0.000 1.089 27 F CA 0.696 58.800 58.000 0.173 0.000 1.282 27 F CB -1.450 37.479 39.000 -0.118 0.000 1.010 27 F HN 0.265 nan 8.300 nan 0.000 0.485 28 N N 0.533 119.486 118.700 0.420 0.000 2.364 28 N HA -0.167 4.576 4.740 0.006 0.000 0.183 28 N C 1.255 176.943 175.510 0.298 0.000 1.022 28 N CA 0.880 54.177 53.050 0.411 0.000 0.883 28 N CB -0.858 37.762 38.487 0.222 0.000 0.965 28 N HN 0.477 nan 8.380 nan 0.000 0.438 29 N N 0.001 118.849 118.700 0.247 0.000 2.512 29 N HA -0.073 4.671 4.740 0.006 0.000 0.183 29 N C 0.064 175.678 175.510 0.173 0.000 1.073 29 N CA -0.124 53.029 53.050 0.171 0.000 0.911 29 N CB 0.142 38.710 38.487 0.137 0.000 0.964 29 N HN 0.089 nan 8.380 nan 0.000 0.447 30 L N 1.610 122.984 121.223 0.251 0.000 2.315 30 L HA 0.139 4.482 4.340 0.006 0.000 0.283 30 L C -0.543 176.445 176.870 0.195 0.000 1.089 30 L CA -0.205 54.769 54.840 0.222 0.000 0.833 30 L CB 0.614 42.825 42.059 0.254 0.000 1.170 30 L HN -0.106 nan 8.230 nan 0.000 0.442 31 D N 5.564 126.028 120.400 0.106 0.000 2.393 31 D HA 0.250 4.894 4.640 0.006 0.000 0.232 31 D C -0.876 175.462 176.300 0.064 0.000 1.192 31 D CA 0.068 54.078 54.000 0.016 0.000 0.882 31 D CB -0.098 40.704 40.800 0.002 0.000 1.038 31 D HN 0.294 nan 8.370 nan 0.000 0.499 32 F N 0.988 120.872 119.950 -0.111 0.000 2.620 32 F HA 0.533 5.064 4.527 0.006 0.000 0.320 32 F C -0.733 174.990 175.800 -0.128 0.000 1.069 32 F CA -1.328 56.598 58.000 -0.122 0.000 0.953 32 F CB 1.227 40.130 39.000 -0.162 0.000 1.322 32 F HN -0.062 nan 8.300 nan 0.000 0.479 33 D N 3.070 123.468 120.400 -0.003 0.000 2.373 33 D HA 0.341 4.984 4.640 0.006 0.000 0.227 33 D C -1.888 174.435 176.300 0.038 0.000 1.091 33 D CA -2.686 51.261 54.000 -0.088 0.000 0.840 33 D CB 1.867 42.654 40.800 -0.022 0.000 1.060 33 D HN 0.335 nan 8.370 nan 0.000 0.502 34 P HA -0.079 nan 4.420 nan 0.000 0.237 34 P C 0.941 178.276 177.300 0.059 0.000 1.178 34 P CA 0.437 63.584 63.100 0.078 0.000 0.766 34 P CB 0.167 31.847 31.700 -0.033 0.000 0.876 35 S N -0.856 114.857 115.700 0.022 0.000 2.527 35 S HA 0.070 4.544 4.470 0.006 0.000 0.222 35 S C 1.692 176.313 174.600 0.035 0.000 0.985 35 S CA 0.354 58.569 58.200 0.026 0.000 0.921 35 S CB -0.480 62.724 63.200 0.006 0.000 0.772 35 S HN 0.162 nan 8.310 nan 0.000 0.529 36 K N 0.539 120.967 120.400 0.047 0.000 2.335 36 K HA 0.397 4.720 4.320 0.006 0.000 0.195 36 K C 0.267 176.896 176.600 0.049 0.000 1.058 36 K CA 0.325 56.634 56.287 0.037 0.000 0.988 36 K CB 0.307 32.829 32.500 0.037 0.000 0.880 36 K HN 0.557 nan 8.250 nan 0.000 0.513 37 L N -1.983 119.289 121.223 0.081 0.000 2.506 37 L HA 0.549 4.892 4.340 0.006 0.000 0.257 37 L C -1.888 174.998 176.870 0.026 0.000 0.964 37 L CA -1.221 53.656 54.840 0.062 0.000 0.836 37 L CB 2.083 44.165 42.059 0.039 0.000 1.384 37 L HN -0.263 nan 8.230 nan 0.000 0.410 38 D N 2.241 122.617 120.400 -0.040 0.000 2.249 38 D HA 0.500 5.143 4.640 0.006 0.000 0.246 38 D C -0.664 175.388 176.300 -0.413 0.000 1.114 38 D CA -0.031 53.847 54.000 -0.203 0.000 0.854 38 D CB 2.744 43.354 40.800 -0.316 0.000 1.132 38 D HN 0.369 nan 8.370 nan 0.000 0.461 39 V N 2.859 122.563 119.914 -0.349 0.000 2.376 39 V HA 0.296 4.420 4.120 0.006 0.000 0.287 39 V C -0.009 175.959 176.094 -0.210 0.000 1.015 39 V CA -0.772 61.320 62.300 -0.348 0.000 0.834 39 V CB 1.870 33.366 31.823 -0.545 0.000 1.001 39 V HN 0.249 nan 8.190 nan 0.000 0.428 40 V N 5.406 125.128 119.914 -0.319 0.000 2.487 40 V HA 0.543 4.667 4.120 0.006 0.000 0.298 40 V C -0.221 175.671 176.094 -0.336 0.000 1.028 40 V CA -0.726 61.330 62.300 -0.407 0.000 0.860 40 V CB 2.059 33.421 31.823 -0.769 0.000 0.991 40 V HN 0.559 nan 8.190 nan 0.000 0.427 41 V N 4.900 124.562 119.914 -0.420 0.000 2.435 41 V HA 0.495 4.619 4.120 0.006 0.000 0.290 41 V C -0.719 174.963 176.094 -0.686 0.000 1.030 41 V CA -0.303 61.664 62.300 -0.555 0.000 0.881 41 V CB 1.459 32.916 31.823 -0.610 0.000 0.983 41 V HN 0.734 nan 8.190 nan 0.000 0.445 42 F N 6.804 126.496 119.950 -0.429 0.000 2.363 42 F HA 0.425 4.956 4.527 0.007 0.000 0.366 42 F C -1.964 173.719 175.800 -0.196 0.000 1.083 42 F CA -2.148 55.734 58.000 -0.196 0.000 1.176 42 F CB 1.325 40.276 39.000 -0.082 0.000 1.432 42 F HN 0.347 nan 8.300 nan 0.000 0.482 43 P HA 0.163 nan 4.420 nan 0.000 0.279 43 P C -0.097 177.394 177.300 0.319 0.000 1.276 43 P CA -0.248 63.012 63.100 0.267 0.000 0.801 43 P CB 1.491 33.348 31.700 0.262 0.000 1.127 44 V N 1.154 121.283 119.914 0.359 0.000 2.901 44 V HA -0.100 4.023 4.120 0.006 0.000 0.307 44 V C 2.352 178.537 176.094 0.152 0.000 1.084 44 V CA 1.139 63.546 62.300 0.177 0.000 1.184 44 V CB -0.139 31.705 31.823 0.036 0.000 0.941 44 V HN 0.834 nan 8.190 nan 0.000 0.493 45 S N 3.896 119.647 115.700 0.085 0.000 2.368 45 S HA -0.210 4.264 4.470 0.006 0.000 0.226 45 S C 1.658 176.316 174.600 0.097 0.000 1.044 45 S CA 1.837 60.090 58.200 0.088 0.000 1.062 45 S CB -0.944 62.269 63.200 0.022 0.000 0.931 45 S HN 1.204 nan 8.310 nan 0.000 0.440 46 V N -0.770 119.140 119.914 -0.007 0.000 3.305 46 V HA 0.066 4.189 4.120 0.006 0.000 0.269 46 V C 1.723 177.856 176.094 0.065 0.000 1.157 46 V CA 1.568 63.858 62.300 -0.017 0.000 1.157 46 V CB -1.628 30.132 31.823 -0.105 0.000 0.772 46 V HN 0.666 nan 8.190 nan 0.000 0.498 47 H N -2.452 116.707 119.070 0.149 0.000 2.551 47 H HA 0.184 4.744 4.556 0.006 0.000 0.271 47 H C 1.718 177.166 175.328 0.201 0.000 0.984 47 H CA 0.565 56.719 56.048 0.178 0.000 1.164 47 H CB 0.221 30.109 29.762 0.210 0.000 1.437 47 H HN 0.526 nan 8.280 nan 0.000 0.550 48 Y N 1.766 122.187 120.300 0.202 0.000 2.145 48 Y HA -0.290 4.263 4.550 0.006 0.000 0.286 48 Y C 2.098 178.067 175.900 0.115 0.000 1.145 48 Y CA 2.070 60.248 58.100 0.129 0.000 1.148 48 Y CB -0.048 38.461 38.460 0.081 0.000 0.981 48 Y HN 0.146 nan 8.280 nan 0.000 0.507 49 D N -1.441 119.112 120.400 0.255 0.000 2.097 49 D HA -0.260 4.383 4.640 0.006 0.000 0.195 49 D C 2.076 178.426 176.300 0.083 0.000 0.989 49 D CA 1.751 55.848 54.000 0.161 0.000 0.827 49 D CB -0.304 40.607 40.800 0.185 0.000 0.966 49 D HN 0.504 nan 8.370 nan 0.000 0.456 50 H N -0.772 118.316 119.070 0.029 0.000 2.319 50 H HA -0.080 4.480 4.556 0.006 0.000 0.299 50 H C 1.876 177.176 175.328 -0.047 0.000 1.092 50 H CA 2.384 58.433 56.048 0.003 0.000 1.302 50 H CB -0.479 29.302 29.762 0.032 0.000 1.373 50 H HN 0.074 nan 8.280 nan 0.000 0.497 51 T N -0.006 114.508 114.554 -0.067 0.000 2.737 51 T HA -0.126 4.227 4.350 0.006 0.000 0.265 51 T C 2.056 176.598 174.700 -0.264 0.000 1.038 51 T CA 1.470 63.467 62.100 -0.172 0.000 1.144 51 T CB -0.205 68.603 68.868 -0.100 0.000 0.866 51 T HN 0.191 nan 8.240 nan 0.000 0.434 52 R N 1.547 121.831 120.500 -0.360 0.000 2.096 52 R HA 0.017 4.360 4.340 0.006 0.000 0.235 52 R C 2.118 178.327 176.300 -0.152 0.000 1.127 52 R CA 1.568 57.478 56.100 -0.316 0.000 0.968 52 R CB -0.243 29.799 30.300 -0.430 0.000 0.861 52 R HN 0.313 nan 8.270 nan 0.000 0.440 53 K N -0.341 119.984 120.400 -0.125 0.000 2.057 53 K HA -0.042 4.281 4.320 0.006 0.000 0.206 53 K C 1.992 178.533 176.600 -0.098 0.000 1.050 53 K CA 1.540 57.780 56.287 -0.078 0.000 0.935 53 K CB -0.112 32.361 32.500 -0.044 0.000 0.715 53 K HN 0.178 nan 8.250 nan 0.000 0.439 54 L N 0.908 122.028 121.223 -0.172 0.000 2.131 54 L HA -0.025 4.318 4.340 0.006 0.000 0.206 54 L C 0.864 177.670 176.870 -0.108 0.000 1.087 54 L CA 0.262 54.999 54.840 -0.172 0.000 0.767 54 L CB -0.162 41.720 42.059 -0.295 0.000 0.917 54 L HN 0.093 nan 8.230 nan 0.000 0.441 55 L N 0.528 121.684 121.223 -0.111 0.000 2.416 55 L HA 0.061 4.404 4.340 0.006 0.000 0.272 55 L C 0.451 177.377 176.870 0.093 0.000 1.161 55 L CA -0.026 54.787 54.840 -0.046 0.000 0.845 55 L CB 0.551 42.544 42.059 -0.109 0.000 1.119 55 L HN 0.188 nan 8.230 nan 0.000 0.464 56 Q N 1.123 121.063 119.800 0.233 0.000 2.454 56 Q HA 0.034 4.377 4.340 0.006 0.000 0.247 56 Q C 1.091 177.209 176.000 0.197 0.000 1.028 56 Q CA -0.235 55.685 55.803 0.195 0.000 0.910 56 Q CB 0.789 29.634 28.738 0.178 0.000 1.276 56 Q HN 0.652 nan 8.270 nan 0.000 0.489 57 S N 0.934 116.679 115.700 0.074 0.000 2.442 57 S HA -0.169 4.305 4.470 0.006 0.000 0.236 57 S C 1.503 176.107 174.600 0.006 0.000 1.007 57 S CA 1.362 59.588 58.200 0.043 0.000 0.965 57 S CB -0.100 63.104 63.200 0.007 0.000 0.773 57 S HN 0.559 nan 8.310 nan 0.000 0.504 58 K N 0.663 121.002 120.400 -0.101 0.000 2.209 58 K HA -0.066 4.258 4.320 0.006 0.000 0.204 58 K C -0.127 176.382 176.600 -0.151 0.000 1.048 58 K CA 0.744 56.846 56.287 -0.307 0.000 0.940 58 K CB -0.404 31.612 32.500 -0.807 0.000 0.729 58 K HN 0.258 nan 8.250 nan 0.000 0.451 59 F N 2.640 122.664 119.950 0.123 0.000 2.427 59 F HA 0.141 4.671 4.527 0.006 0.000 0.352 59 F C 0.613 176.445 175.800 0.054 0.000 1.100 59 F CA -0.639 57.460 58.000 0.164 0.000 1.191 59 F CB 1.249 40.330 39.000 0.133 0.000 1.128 59 F HN -0.089 nan 8.300 nan 0.000 0.533 60 S N 0.965 116.779 115.700 0.191 0.000 2.632 60 S HA 0.656 5.129 4.470 0.006 0.000 0.271 60 S C 0.003 174.605 174.600 0.004 0.000 1.260 60 S CA -0.781 57.490 58.200 0.118 0.000 1.010 60 S CB 1.350 64.640 63.200 0.150 0.000 0.965 60 S HN 0.701 nan 8.310 nan 0.000 0.534 61 T N -1.400 113.170 114.554 0.026 0.000 2.883 61 T HA 0.883 5.237 4.350 0.006 0.000 0.296 61 T C -0.181 174.523 174.700 0.006 0.000 1.117 61 T CA -0.791 61.250 62.100 -0.098 0.000 1.006 61 T CB 1.875 70.675 68.868 -0.113 0.000 1.191 61 T HN 0.848 nan 8.240 nan 0.000 0.508 62 G N 0.109 108.820 108.800 -0.149 0.000 2.606 62 G HA2 0.677 4.640 3.960 0.006 0.000 0.300 62 G HA3 0.677 4.640 3.960 0.006 0.000 0.300 62 G C -1.382 173.699 174.900 0.302 0.000 1.360 62 G CA -0.882 44.250 45.100 0.054 0.000 0.783 62 G HN 1.218 nan 8.290 nan 0.000 0.484 63 I N -2.765 118.046 120.570 0.401 0.000 2.910 63 I HA 0.556 4.729 4.170 0.006 0.000 0.310 63 I C 0.443 176.768 176.117 0.347 0.000 1.043 63 I CA -1.118 60.382 61.300 0.334 0.000 1.053 63 I CB 2.390 40.451 38.000 0.102 0.000 1.242 63 I HN 0.507 nan 8.210 nan 0.000 0.452 64 Q N 1.458 121.365 119.800 0.179 0.000 2.403 64 Q HA 0.241 4.584 4.340 0.006 0.000 0.203 64 Q C -0.157 175.830 176.000 -0.022 0.000 0.932 64 Q CA 0.291 56.109 55.803 0.024 0.000 0.945 64 Q CB 0.209 28.952 28.738 0.007 0.000 1.045 64 Q HN 0.715 nan 8.270 nan 0.000 0.511 65 N N -1.174 117.531 118.700 0.008 0.000 3.127 65 N HA 0.379 5.123 4.740 0.006 0.000 0.239 65 N C -2.207 173.298 175.510 -0.008 0.000 1.407 65 N CA -0.414 52.627 53.050 -0.015 0.000 0.891 65 N CB 2.047 40.511 38.487 -0.038 0.000 1.447 65 N HN -0.096 nan 8.380 nan 0.000 0.507 66 V N 0.527 120.426 119.914 -0.024 0.000 3.120 66 V HA 0.495 4.618 4.120 0.006 0.000 0.303 66 V C -0.635 175.432 176.094 -0.046 0.000 1.238 66 V CA -0.416 61.867 62.300 -0.028 0.000 1.008 66 V CB 2.019 33.827 31.823 -0.024 0.000 1.064 66 V HN 0.775 nan 8.190 nan 0.000 0.434 67 S N 2.648 118.324 115.700 -0.041 0.000 2.580 67 S HA 0.270 4.743 4.470 0.006 0.000 0.274 67 S C 1.054 175.567 174.600 -0.145 0.000 1.329 67 S CA 0.341 58.507 58.200 -0.057 0.000 1.036 67 S CB 0.893 64.096 63.200 0.005 0.000 0.919 67 S HN 0.905 nan 8.310 nan 0.000 0.515 68 K N 2.740 122.964 120.400 -0.293 0.000 2.432 68 K HA 0.074 4.397 4.320 0.006 0.000 0.196 68 K C -0.348 175.926 176.600 -0.544 0.000 1.038 68 K CA 0.527 56.547 56.287 -0.444 0.000 0.986 68 K CB -0.122 32.030 32.500 -0.581 0.000 0.782 68 K HN 0.481 nan 8.250 nan 0.000 0.485 69 F N 1.333 121.109 119.950 -0.289 0.000 2.440 69 F HA 0.430 4.957 4.527 0.000 0.000 0.328 69 F C 1.445 177.072 175.800 -0.288 0.000 1.070 69 F CA -0.921 56.800 58.000 -0.465 0.000 1.011 69 F CB 1.233 39.507 39.000 -1.210 0.000 1.226 69 F HN -0.022 nan 8.300 nan 0.000 0.491 70 G N 0.586 109.393 108.800 0.012 0.000 2.504 70 G HA2 0.147 4.110 3.960 0.006 0.000 0.257 70 G HA3 0.147 4.110 3.960 0.006 0.000 0.257 70 G C -0.624 174.356 174.900 0.132 0.000 1.451 70 G CA -0.928 44.206 45.100 0.057 0.000 1.059 70 G HN 0.718 nan 8.290 nan 0.000 0.550 71 N N -0.503 118.278 118.700 0.134 0.000 2.416 71 N HA 0.438 5.182 4.740 0.006 0.000 0.246 71 N C 0.523 176.177 175.510 0.239 0.000 1.260 71 N CA 1.011 54.156 53.050 0.158 0.000 0.897 71 N CB 0.726 39.266 38.487 0.088 0.000 1.110 71 N HN 0.934 nan 8.380 nan 0.000 0.439 72 G N -0.458 108.459 108.800 0.194 0.000 2.291 72 G HA2 -0.120 3.843 3.960 0.006 0.000 0.249 72 G HA3 -0.120 3.843 3.960 0.006 0.000 0.249 72 G C -1.169 173.620 174.900 -0.185 0.000 1.340 72 G CA -0.813 44.306 45.100 0.032 0.000 1.017 72 G HN 0.384 nan 8.290 nan 0.000 0.470 73 S N 1.122 116.458 115.700 -0.606 0.000 4.087 73 S HA 0.474 4.948 4.470 0.006 0.000 0.213 73 S C -1.066 172.983 174.600 -0.919 0.000 1.415 73 S CA 0.038 57.878 58.200 -0.601 0.000 0.893 73 S CB -0.700 62.224 63.200 -0.460 0.000 1.529 73 S HN 0.398 nan 8.310 nan 0.000 0.457 74 Y N 0.217 120.444 120.300 -0.120 0.000 2.584 74 Y HA 0.219 4.771 4.550 0.003 0.000 0.358 74 Y C 0.753 176.614 175.900 -0.064 0.000 1.028 74 Y CA -0.973 57.042 58.100 -0.141 0.000 1.148 74 Y CB 0.006 38.374 38.460 -0.152 0.000 1.126 74 Y HN 0.116 nan 8.280 nan 0.000 0.658 75 T N 1.385 115.941 114.554 0.004 0.000 2.905 75 T HA 0.244 4.597 4.350 0.006 0.000 0.299 75 T C 1.273 175.992 174.700 0.031 0.000 1.024 75 T CA 1.868 63.972 62.100 0.006 0.000 1.151 75 T CB 0.346 69.203 68.868 -0.020 0.000 0.987 75 T HN 1.051 nan 8.240 nan 0.000 0.535 76 G N 2.818 111.633 108.800 0.024 0.000 2.199 76 G HA2 -0.194 3.770 3.960 0.006 0.000 0.254 76 G HA3 -0.194 3.770 3.960 0.006 0.000 0.254 76 G C 0.034 174.947 174.900 0.021 0.000 0.982 76 G CA -0.268 44.840 45.100 0.013 0.000 0.632 76 G HN 0.626 nan 8.290 nan 0.000 0.529 77 E N -0.168 120.068 120.200 0.061 0.000 2.283 77 E HA 0.606 4.959 4.350 0.006 0.000 0.271 77 E C -0.075 176.554 176.600 0.049 0.000 1.031 77 E CA -0.562 55.879 56.400 0.067 0.000 0.868 77 E CB 2.060 31.840 29.700 0.134 0.000 1.094 77 E HN 0.230 nan 8.360 nan 0.000 0.401 78 V N 2.180 122.109 119.914 0.025 0.000 2.350 78 V HA 0.161 4.284 4.120 0.006 0.000 0.285 78 V C 0.336 176.435 176.094 0.008 0.000 1.014 78 V CA -0.729 61.577 62.300 0.010 0.000 0.831 78 V CB 1.223 33.037 31.823 -0.014 0.000 1.000 78 V HN 0.708 nan 8.190 nan 0.000 0.433 79 S N 4.138 119.850 115.700 0.019 0.000 2.603 79 S HA 0.503 4.977 4.470 0.006 0.000 0.268 79 S C 1.426 176.019 174.600 -0.010 0.000 1.317 79 S CA 0.101 58.307 58.200 0.011 0.000 1.012 79 S CB 1.652 64.871 63.200 0.033 0.000 0.926 79 S HN 1.032 nan 8.310 nan 0.000 0.539 80 A N 1.096 123.905 122.820 -0.019 0.000 1.972 80 A HA -0.053 4.271 4.320 0.006 0.000 0.219 80 A C 1.979 179.551 177.584 -0.020 0.000 1.169 80 A CA 1.661 53.683 52.037 -0.025 0.000 0.635 80 A CB -1.041 17.941 19.000 -0.030 0.000 0.810 80 A HN 0.891 nan 8.150 nan 0.000 0.446 81 E N 0.058 120.253 120.200 -0.009 0.000 2.077 81 E HA -0.119 4.234 4.350 0.006 0.000 0.193 81 E C 1.777 178.372 176.600 -0.008 0.000 0.989 81 E CA 1.193 57.591 56.400 -0.004 0.000 0.800 81 E CB -0.343 29.363 29.700 0.010 0.000 0.746 81 E HN 0.698 nan 8.360 nan 0.000 0.452 82 I N 0.483 121.049 120.570 -0.008 0.000 2.226 82 I HA -0.297 3.877 4.170 0.006 0.000 0.245 82 I C 2.272 178.364 176.117 -0.041 0.000 1.100 82 I CA 1.040 62.330 61.300 -0.016 0.000 1.374 82 I CB -0.305 37.689 38.000 -0.010 0.000 1.057 82 I HN 0.116 nan 8.210 nan 0.000 0.413 83 A N 0.752 123.540 122.820 -0.053 0.000 1.908 83 A HA -0.289 4.034 4.320 0.006 0.000 0.218 83 A C 2.381 179.925 177.584 -0.066 0.000 1.181 83 A CA 2.105 54.092 52.037 -0.084 0.000 0.627 83 A CB -0.581 18.375 19.000 -0.074 0.000 0.818 83 A HN 0.386 nan 8.150 nan 0.000 0.445 84 K N -0.325 120.050 120.400 -0.042 0.000 2.063 84 K HA -0.256 4.067 4.320 0.006 0.000 0.208 84 K C 1.732 178.319 176.600 -0.022 0.000 1.048 84 K CA 1.992 58.261 56.287 -0.031 0.000 0.928 84 K CB -0.307 32.179 32.500 -0.022 0.000 0.713 84 K HN 0.429 nan 8.250 nan 0.000 0.442 85 D N 0.187 120.576 120.400 -0.018 0.000 2.218 85 D HA -0.130 4.513 4.640 0.006 0.000 0.204 85 D C 1.574 177.870 176.300 -0.006 0.000 0.976 85 D CA 0.901 54.896 54.000 -0.008 0.000 0.853 85 D CB 0.124 40.922 40.800 -0.004 0.000 0.939 85 D HN 0.289 nan 8.370 nan 0.000 0.481 86 L N -0.528 120.682 121.223 -0.021 0.000 2.592 86 L HA 0.224 4.568 4.340 0.006 0.000 0.227 86 L C 0.170 177.046 176.870 0.009 0.000 1.127 86 L CA -0.002 54.831 54.840 -0.011 0.000 0.884 86 L CB -0.399 41.623 42.059 -0.061 0.000 1.065 86 L HN -0.002 nan 8.230 nan 0.000 0.457 87 N N 0.419 119.118 118.700 -0.003 0.000 2.721 87 N HA -0.202 4.542 4.740 0.006 0.000 0.249 87 N C -0.269 175.258 175.510 0.028 0.000 1.072 87 N CA 0.198 53.255 53.050 0.012 0.000 0.710 87 N CB -1.036 37.471 38.487 0.034 0.000 0.993 87 N HN 0.267 nan 8.380 nan 0.000 0.547 88 I N 0.699 121.243 120.570 -0.044 0.000 2.436 88 I HA -0.036 4.137 4.170 0.006 0.000 0.289 88 I C 1.696 177.802 176.117 -0.019 0.000 1.083 88 I CA 0.315 61.572 61.300 -0.071 0.000 1.372 88 I CB 0.921 38.740 38.000 -0.301 0.000 1.408 88 I HN 0.306 nan 8.210 nan 0.000 0.516 89 E N 5.749 125.967 120.200 0.029 0.000 2.076 89 E HA -0.076 4.277 4.350 0.006 0.000 0.190 89 E C -0.388 176.059 176.600 -0.255 0.000 0.979 89 E CA 0.969 57.292 56.400 -0.128 0.000 0.807 89 E CB 0.385 29.998 29.700 -0.145 0.000 0.761 89 E HN 0.546 nan 8.360 nan 0.000 0.454 90 Y N -0.477 119.884 120.300 0.101 0.000 2.524 90 Y HA 0.399 4.952 4.550 0.005 0.000 0.344 90 Y C -0.390 175.684 175.900 0.290 0.000 1.012 90 Y CA -1.197 57.032 58.100 0.215 0.000 1.068 90 Y CB 2.089 40.734 38.460 0.307 0.000 1.249 90 Y HN -0.177 nan 8.280 nan 0.000 0.468 91 V N 0.447 120.629 119.914 0.446 0.000 2.876 91 V HA 0.636 4.759 4.120 0.006 0.000 0.312 91 V C -0.728 175.480 176.094 0.190 0.000 1.085 91 V CA -1.188 61.297 62.300 0.308 0.000 0.945 91 V CB 1.837 33.732 31.823 0.119 0.000 1.017 91 V HN 0.665 nan 8.190 nan 0.000 0.428 92 I N 4.191 124.760 120.570 -0.001 0.000 2.365 92 I HA 0.514 4.688 4.170 0.006 0.000 0.291 92 I C -0.422 175.651 176.117 -0.073 0.000 1.004 92 I CA -0.226 60.979 61.300 -0.158 0.000 1.311 92 I CB 1.304 39.102 38.000 -0.337 0.000 1.401 92 I HN 0.518 nan 8.210 nan 0.000 0.491 93 I N 4.337 124.858 120.570 -0.083 0.000 2.545 93 I HA 0.410 4.583 4.170 0.006 0.000 0.292 93 I C 0.797 176.871 176.117 -0.071 0.000 1.040 93 I CA -0.477 60.775 61.300 -0.081 0.000 1.068 93 I CB 1.942 39.863 38.000 -0.131 0.000 1.251 93 I HN 0.851 nan 8.210 nan 0.000 0.424 94 G N 3.269 112.054 108.800 -0.026 0.000 2.143 94 G HA2 -0.256 3.707 3.960 0.006 0.000 0.248 94 G HA3 -0.256 3.707 3.960 0.006 0.000 0.248 94 G C 0.394 175.299 174.900 0.009 0.000 0.991 94 G CA -0.093 45.007 45.100 0.000 0.000 0.689 94 G HN 0.810 nan 8.290 nan 0.000 0.522 95 H N 1.350 120.388 119.070 -0.054 0.000 3.064 95 H HA 0.185 4.744 4.556 0.005 0.000 0.329 95 H C 2.143 177.446 175.328 -0.042 0.000 1.020 95 H CA 1.234 57.242 56.048 -0.065 0.000 1.402 95 H CB 0.854 30.578 29.762 -0.064 0.000 1.379 95 H HN 0.433 nan 8.280 nan 0.000 0.594 96 S N 3.132 118.602 115.700 -0.383 0.000 2.402 96 S HA -0.223 4.251 4.470 0.006 0.000 0.233 96 S C 1.539 176.122 174.600 -0.029 0.000 1.030 96 S CA 1.700 59.786 58.200 -0.191 0.000 1.003 96 S CB -0.145 62.876 63.200 -0.299 0.000 0.813 96 S HN 0.773 nan 8.310 nan 0.000 0.477 97 E N 0.963 121.321 120.200 0.262 0.000 2.150 97 E HA -0.008 4.346 4.350 0.006 0.000 0.193 97 E C 2.510 179.222 176.600 0.186 0.000 0.985 97 E CA 0.788 57.290 56.400 0.170 0.000 0.814 97 E CB -0.059 29.839 29.700 0.330 0.000 0.752 97 E HN 0.556 nan 8.360 nan 0.000 0.466 98 R N 0.405 121.064 120.500 0.265 0.000 2.093 98 R HA 0.054 4.397 4.340 0.006 0.000 0.224 98 R C 2.247 178.640 176.300 0.155 0.000 1.101 98 R CA 0.606 56.902 56.100 0.327 0.000 0.979 98 R CB -0.119 30.332 30.300 0.252 0.000 0.877 98 R HN 0.082 nan 8.270 nan 0.000 0.441 99 R N 0.936 121.471 120.500 0.057 0.000 2.096 99 R HA -0.123 4.220 4.340 0.006 0.000 0.235 99 R C 2.273 178.518 176.300 -0.091 0.000 1.127 99 R CA 1.352 57.457 56.100 0.008 0.000 0.968 99 R CB -0.133 30.169 30.300 0.004 0.000 0.861 99 R HN 0.142 nan 8.270 nan 0.000 0.440 100 K N 0.168 120.437 120.400 -0.218 0.000 2.005 100 K HA -0.099 4.224 4.320 0.006 0.000 0.206 100 K C 1.631 177.894 176.600 -0.561 0.000 1.044 100 K CA 1.260 57.303 56.287 -0.406 0.000 0.942 100 K CB -0.033 32.092 32.500 -0.625 0.000 0.727 100 K HN 0.148 nan 8.250 nan 0.000 0.439 101 Y N -1.300 118.703 120.300 -0.494 0.000 2.420 101 Y HA 0.037 4.590 4.550 0.004 0.000 0.292 101 Y C 0.974 176.128 175.900 -1.242 0.000 1.119 101 Y CA 0.248 57.791 58.100 -0.928 0.000 1.229 101 Y CB 0.419 38.151 38.460 -1.213 0.000 1.026 101 Y HN 0.008 nan 8.280 nan 0.000 0.554 102 F N -2.170 117.673 119.950 -0.179 0.000 2.724 102 F HA 0.248 4.777 4.527 0.003 0.000 0.310 102 F C -0.043 175.722 175.800 -0.059 0.000 1.107 102 F CA -0.490 57.445 58.000 -0.109 0.000 1.218 102 F CB -0.410 38.601 39.000 0.018 0.000 1.042 102 F HN 0.036 nan 8.300 nan 0.000 0.540 103 H N -0.110 119.031 119.070 0.118 0.000 2.776 103 H HA -0.250 4.317 4.556 0.018 0.000 0.300 103 H C 0.608 175.990 175.328 0.090 0.000 1.161 103 H CA 0.596 56.691 56.048 0.078 0.000 1.147 103 H CB -1.474 28.329 29.762 0.069 0.000 1.366 103 H HN 0.492 nan 8.280 nan 0.000 0.397 104 E N 1.903 122.200 120.200 0.162 0.000 2.415 104 E HA 0.120 4.474 4.350 0.006 0.000 0.263 104 E C 0.725 177.381 176.600 0.093 0.000 0.995 104 E CA 0.483 56.954 56.400 0.118 0.000 0.915 104 E CB 0.662 30.423 29.700 0.102 0.000 0.951 104 E HN 0.421 nan 8.360 nan 0.000 0.449 105 T N 1.297 115.896 114.554 0.074 0.000 2.936 105 T HA 0.182 4.535 4.350 0.006 0.000 0.282 105 T C 0.695 175.428 174.700 0.055 0.000 1.003 105 T CA -0.841 61.297 62.100 0.063 0.000 1.005 105 T CB 1.194 70.094 68.868 0.053 0.000 1.097 105 T HN 0.345 nan 8.240 nan 0.000 0.532 106 D N 0.142 120.578 120.400 0.060 0.000 2.133 106 D HA -0.117 4.527 4.640 0.006 0.000 0.195 106 D C 1.826 178.162 176.300 0.059 0.000 0.997 106 D CA 1.447 55.492 54.000 0.074 0.000 0.840 106 D CB -0.175 40.664 40.800 0.064 0.000 0.947 106 D HN 0.789 nan 8.370 nan 0.000 0.452 107 E N 1.054 121.274 120.200 0.033 0.000 2.077 107 E HA -0.150 4.204 4.350 0.006 0.000 0.193 107 E C 1.374 177.966 176.600 -0.013 0.000 0.989 107 E CA 1.226 57.633 56.400 0.012 0.000 0.800 107 E CB -0.126 29.577 29.700 0.004 0.000 0.746 107 E HN 0.124 nan 8.360 nan 0.000 0.452 108 D N -0.378 120.011 120.400 -0.017 0.000 2.123 108 D HA -0.142 4.501 4.640 0.006 0.000 0.196 108 D C 2.031 178.298 176.300 -0.054 0.000 0.992 108 D CA 1.367 55.334 54.000 -0.054 0.000 0.833 108 D CB -0.337 40.446 40.800 -0.029 0.000 0.954 108 D HN 0.134 nan 8.370 nan 0.000 0.455 109 V N 0.989 120.893 119.914 -0.017 0.000 2.295 109 V HA -0.243 3.880 4.120 0.006 0.000 0.246 109 V C 2.605 178.677 176.094 -0.037 0.000 1.049 109 V CA 1.733 64.010 62.300 -0.037 0.000 1.024 109 V CB -0.462 31.361 31.823 -0.000 0.000 0.648 109 V HN 0.148 nan 8.190 nan 0.000 0.447 110 R N 0.087 120.607 120.500 0.033 0.000 2.083 110 R HA -0.230 4.114 4.340 0.006 0.000 0.237 110 R C 2.288 178.580 176.300 -0.014 0.000 1.137 110 R CA 2.269 58.400 56.100 0.052 0.000 0.951 110 R CB -0.241 30.095 30.300 0.060 0.000 0.851 110 R HN 0.643 nan 8.270 nan 0.000 0.434 111 E N 0.013 120.181 120.200 -0.054 0.000 2.106 111 E HA -0.167 4.187 4.350 0.006 0.000 0.192 111 E C 2.048 178.580 176.600 -0.114 0.000 0.984 111 E CA 1.229 57.571 56.400 -0.096 0.000 0.806 111 E CB 0.081 29.689 29.700 -0.152 0.000 0.750 111 E HN 0.363 nan 8.360 nan 0.000 0.458 112 K N 0.510 120.839 120.400 -0.118 0.000 2.097 112 K HA -0.144 4.180 4.320 0.006 0.000 0.206 112 K C 2.176 178.721 176.600 -0.092 0.000 1.049 112 K CA 0.713 56.932 56.287 -0.113 0.000 0.933 112 K CB -0.124 32.312 32.500 -0.107 0.000 0.717 112 K HN 0.023 nan 8.250 nan 0.000 0.442 113 L N 1.902 123.070 121.223 -0.093 0.000 2.046 113 L HA -0.207 4.137 4.340 0.006 0.000 0.208 113 L C 2.155 178.992 176.870 -0.055 0.000 1.077 113 L CA 1.702 56.490 54.840 -0.085 0.000 0.747 113 L CB -0.397 41.603 42.059 -0.098 0.000 0.896 113 L HN 0.165 nan 8.230 nan 0.000 0.432 114 Q N -0.710 119.063 119.800 -0.044 0.000 2.030 114 Q HA -0.240 4.103 4.340 0.006 0.000 0.204 114 Q C 2.260 178.234 176.000 -0.042 0.000 0.986 114 Q CA 2.015 57.797 55.803 -0.036 0.000 0.843 114 Q CB -0.445 28.273 28.738 -0.034 0.000 0.904 114 Q HN 0.702 nan 8.270 nan 0.000 0.420 115 A N 0.854 123.640 122.820 -0.056 0.000 1.902 115 A HA -0.233 4.090 4.320 0.006 0.000 0.217 115 A C 2.256 179.814 177.584 -0.043 0.000 1.181 115 A CA 1.930 53.935 52.037 -0.052 0.000 0.623 115 A CB -0.765 18.192 19.000 -0.072 0.000 0.818 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 S N 0.178 115.849 115.700 -0.047 0.000 2.355 116 S HA -0.101 4.373 4.470 0.006 0.000 0.222 116 S C 1.915 176.492 174.600 -0.038 0.000 1.031 116 S CA 1.484 59.660 58.200 -0.040 0.000 0.993 116 S CB -0.821 62.355 63.200 -0.039 0.000 0.859 116 S HN 0.444 nan 8.310 nan 0.000 0.453 117 L N 1.527 122.726 121.223 -0.040 0.000 2.093 117 L HA -0.019 4.325 4.340 0.006 0.000 0.208 117 L C 2.896 179.748 176.870 -0.030 0.000 1.085 117 L CA 1.626 56.443 54.840 -0.039 0.000 0.755 117 L CB -0.558 41.476 42.059 -0.042 0.000 0.904 117 L HN 0.414 nan 8.230 nan 0.000 0.435 118 K N 0.394 120.778 120.400 -0.027 0.000 2.211 118 K HA -0.156 4.168 4.320 0.006 0.000 0.204 118 K C 1.209 177.798 176.600 -0.019 0.000 1.047 118 K CA 1.261 57.536 56.287 -0.019 0.000 0.935 118 K CB 0.071 32.561 32.500 -0.017 0.000 0.728 118 K HN 0.351 nan 8.250 nan 0.000 0.452 119 N N 1.145 119.831 118.700 -0.023 0.000 2.251 119 N HA -0.045 4.698 4.740 0.006 0.000 0.217 119 N C -0.584 174.908 175.510 -0.029 0.000 1.124 119 N CA 0.105 53.141 53.050 -0.023 0.000 0.843 119 N CB 0.216 38.689 38.487 -0.023 0.000 1.024 119 N HN 0.338 nan 8.380 nan 0.000 0.501 120 N N 0.721 119.402 118.700 -0.032 0.000 2.747 120 N HA -0.174 4.569 4.740 0.006 0.000 0.249 120 N C -1.023 174.451 175.510 -0.059 0.000 1.107 120 N CA 0.155 53.181 53.050 -0.040 0.000 0.707 120 N CB -1.059 37.408 38.487 -0.033 0.000 1.054 120 N HN 0.256 nan 8.380 nan 0.000 0.555 121 L N 0.972 122.161 121.223 -0.057 0.000 2.334 121 L HA 0.388 4.732 4.340 0.006 0.000 0.277 121 L C 0.547 177.372 176.870 -0.075 0.000 1.075 121 L CA -0.479 54.319 54.840 -0.071 0.000 0.804 121 L CB 1.227 43.263 42.059 -0.038 0.000 1.174 121 L HN 0.007 nan 8.230 nan 0.000 0.438 122 K N 1.906 122.228 120.400 -0.132 0.000 2.172 122 K HA 0.663 4.986 4.320 0.006 0.000 0.276 122 K C -0.548 176.121 176.600 0.116 0.000 1.013 122 K CA -0.437 55.808 56.287 -0.069 0.000 0.913 122 K CB 1.726 34.069 32.500 -0.262 0.000 1.055 122 K HN 0.672 nan 8.250 nan 0.000 0.461 123 A N 2.383 125.268 122.820 0.110 0.000 2.331 123 A HA 0.461 4.784 4.320 0.006 0.000 0.320 123 A C -0.736 176.891 177.584 0.072 0.000 1.138 123 A CA -0.740 51.348 52.037 0.086 0.000 0.790 123 A CB 1.062 20.045 19.000 -0.028 0.000 1.206 123 A HN 0.453 nan 8.150 nan 0.000 0.470 124 V N 3.822 123.777 119.914 0.069 0.000 2.294 124 V HA 0.312 4.436 4.120 0.006 0.000 0.272 124 V C -0.363 175.671 176.094 -0.099 0.000 1.027 124 V CA -0.320 61.962 62.300 -0.030 0.000 0.823 124 V CB 0.964 32.781 31.823 -0.010 0.000 1.030 124 V HN 0.611 nan 8.190 nan 0.000 0.457 125 V N 4.462 124.305 119.914 -0.119 0.000 2.370 125 V HA 0.396 4.520 4.120 0.006 0.000 0.283 125 V C 0.097 176.162 176.094 -0.048 0.000 1.023 125 V CA -0.444 61.748 62.300 -0.179 0.000 0.857 125 V CB 1.450 32.981 31.823 -0.488 0.000 0.985 125 V HN 0.898 nan 8.190 nan 0.000 0.443 126 C N 5.974 125.235 119.300 -0.065 0.000 2.391 126 C HA 0.956 5.419 4.460 0.006 0.000 0.339 126 C C -0.169 174.853 174.990 0.054 0.000 1.205 126 C CA -0.738 58.188 59.018 -0.154 0.000 1.937 126 C CB 0.189 27.791 27.740 -0.230 0.000 2.341 126 C HN 0.893 nan 8.230 nan 0.000 0.516 127 F N -0.518 119.428 119.950 -0.007 0.000 2.817 127 F HA 0.928 5.458 4.527 0.005 0.000 0.317 127 F C -0.135 175.710 175.800 0.075 0.000 1.168 127 F CA -0.277 57.757 58.000 0.057 0.000 0.911 127 F CB 1.071 40.166 39.000 0.158 0.000 1.337 127 F HN 1.059 nan 8.300 nan 0.000 0.464 128 G N 0.312 109.310 108.800 0.330 0.000 2.350 128 G HA2 0.430 4.393 3.960 0.006 0.000 0.305 128 G HA3 0.430 4.393 3.960 0.006 0.000 0.305 128 G C -2.360 172.695 174.900 0.259 0.000 1.479 128 G CA -0.637 44.656 45.100 0.321 0.000 0.949 128 G HN 1.063 nan 8.290 nan 0.000 0.651 129 E N 0.076 120.485 120.200 0.349 0.000 2.222 129 E HA 0.688 5.042 4.350 0.006 0.000 0.272 129 E C 0.557 177.316 176.600 0.265 0.000 0.982 129 E CA -0.025 56.533 56.400 0.264 0.000 0.842 129 E CB 1.672 31.516 29.700 0.240 0.000 1.144 129 E HN 1.015 nan 8.360 nan 0.000 0.397 130 S N 2.051 117.856 115.700 0.175 0.000 2.645 130 S HA 0.075 4.548 4.470 0.006 0.000 0.266 130 S C 1.243 175.969 174.600 0.211 0.000 1.258 130 S CA -0.600 57.694 58.200 0.157 0.000 0.990 130 S CB 0.749 64.001 63.200 0.086 0.000 0.967 130 S HN 0.570 nan 8.310 nan 0.000 0.556 131 L N 0.952 122.300 121.223 0.208 0.000 2.012 131 L HA -0.069 4.275 4.340 0.006 0.000 0.210 131 L C 2.617 179.547 176.870 0.101 0.000 1.073 131 L CA 2.393 57.356 54.840 0.205 0.000 0.748 131 L CB -1.270 40.892 42.059 0.172 0.000 0.891 131 L HN 1.022 nan 8.230 nan 0.000 0.431 132 E N -1.160 119.084 120.200 0.073 0.000 2.085 132 E HA -0.289 4.064 4.350 0.006 0.000 0.194 132 E C 2.114 178.731 176.600 0.029 0.000 0.994 132 E CA 1.543 57.968 56.400 0.042 0.000 0.801 132 E CB -0.103 29.619 29.700 0.036 0.000 0.743 132 E HN 0.690 nan 8.360 nan 0.000 0.453 133 Q N -0.060 119.765 119.800 0.042 0.000 2.084 133 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 133 Q C 2.323 178.320 176.000 -0.006 0.000 0.978 133 Q CA 1.482 57.302 55.803 0.029 0.000 0.844 133 Q CB -0.154 28.617 28.738 0.055 0.000 0.898 133 Q HN 0.148 nan 8.270 nan 0.000 0.426 134 R N 1.060 121.544 120.500 -0.028 0.000 2.081 134 R HA -0.162 4.181 4.340 0.006 0.000 0.235 134 R C 1.735 177.959 176.300 -0.126 0.000 1.131 134 R CA 1.503 57.516 56.100 -0.146 0.000 0.960 134 R CB 0.077 30.160 30.300 -0.362 0.000 0.856 134 R HN 0.270 nan 8.270 nan 0.000 0.436 135 E N -0.051 120.107 120.200 -0.070 0.000 2.265 135 E HA -0.190 4.163 4.350 0.006 0.000 0.196 135 E C 1.489 178.067 176.600 -0.038 0.000 0.996 135 E CA 0.898 57.268 56.400 -0.049 0.000 0.832 135 E CB 0.129 29.821 29.700 -0.013 0.000 0.756 135 E HN 0.497 nan 8.360 nan 0.000 0.491 136 Q N 0.278 120.060 119.800 -0.030 0.000 2.320 136 Q HA 0.062 4.406 4.340 0.006 0.000 0.201 136 Q C -0.402 175.580 176.000 -0.030 0.000 0.910 136 Q CA -0.191 55.599 55.803 -0.022 0.000 0.946 136 Q CB 0.367 29.100 28.738 -0.010 0.000 1.062 136 Q HN 0.225 nan 8.270 nan 0.000 0.503 137 N N 0.895 119.566 118.700 -0.048 0.000 2.754 137 N HA -0.187 4.556 4.740 0.006 0.000 0.248 137 N C -0.289 175.197 175.510 -0.040 0.000 1.093 137 N CA 0.910 53.928 53.050 -0.054 0.000 0.699 137 N CB -0.908 37.552 38.487 -0.046 0.000 1.016 137 N HN 0.388 nan 8.380 nan 0.000 0.552 138 K N -0.408 119.972 120.400 -0.032 0.000 2.373 138 K HA 0.143 4.466 4.320 0.006 0.000 0.202 138 K C 1.380 177.978 176.600 -0.004 0.000 1.025 138 K CA 0.110 56.388 56.287 -0.014 0.000 1.115 138 K CB 0.397 32.896 32.500 -0.001 0.000 0.858 138 K HN 0.137 nan 8.250 nan 0.000 0.525 139 T N 1.995 116.538 114.554 -0.019 0.000 2.624 139 T HA -0.188 4.165 4.350 0.006 0.000 0.268 139 T C 1.779 176.487 174.700 0.014 0.000 1.041 139 T CA 1.416 63.520 62.100 0.007 0.000 1.159 139 T CB -0.136 68.710 68.868 -0.036 0.000 0.863 139 T HN 0.197 nan 8.240 nan 0.000 0.434 140 I N 0.607 121.168 120.570 -0.015 0.000 2.252 140 I HA -0.136 4.038 4.170 0.006 0.000 0.245 140 I C 2.791 178.897 176.117 -0.019 0.000 1.102 140 I CA 1.317 62.604 61.300 -0.021 0.000 1.385 140 I CB -0.422 37.559 38.000 -0.031 0.000 1.064 140 I HN 0.365 nan 8.210 nan 0.000 0.414 141 E N 1.088 121.279 120.200 -0.015 0.000 2.058 141 E HA -0.209 4.144 4.350 0.006 0.000 0.194 141 E C 2.317 178.913 176.600 -0.008 0.000 0.997 141 E CA 1.729 58.120 56.400 -0.016 0.000 0.801 141 E CB 0.128 29.821 29.700 -0.012 0.000 0.746 141 E HN 0.259 nan 8.360 nan 0.000 0.450 142 V N 1.224 121.147 119.914 0.016 0.000 2.270 142 V HA -0.259 3.864 4.120 0.006 0.000 0.245 142 V C 2.434 178.553 176.094 0.042 0.000 1.043 142 V CA 1.764 64.088 62.300 0.040 0.000 1.014 142 V CB -0.377 31.490 31.823 0.074 0.000 0.645 142 V HN 0.337 nan 8.190 nan 0.000 0.447 143 I N -0.140 120.464 120.570 0.058 0.000 2.315 143 I HA -0.213 3.960 4.170 0.006 0.000 0.248 143 I C 2.512 178.560 176.117 -0.116 0.000 1.117 143 I CA 1.646 62.973 61.300 0.045 0.000 1.404 143 I CB -0.622 37.453 38.000 0.125 0.000 1.071 143 I HN 0.329 nan 8.210 nan 0.000 0.419 144 T N 0.534 115.032 114.554 -0.094 0.000 2.684 144 T HA -0.257 4.096 4.350 0.006 0.000 0.267 144 T C 1.939 176.547 174.700 -0.154 0.000 1.036 144 T CA 1.580 63.600 62.100 -0.134 0.000 1.148 144 T CB -0.200 68.614 68.868 -0.089 0.000 0.863 144 T HN 0.308 nan 8.240 nan 0.000 0.436 145 K N 0.729 121.070 120.400 -0.099 0.000 2.057 145 K HA -0.127 4.197 4.320 0.006 0.000 0.207 145 K C 2.465 178.998 176.600 -0.111 0.000 1.049 145 K CA 1.290 57.525 56.287 -0.087 0.000 0.931 145 K CB -0.066 32.411 32.500 -0.038 0.000 0.714 145 K HN 0.388 nan 8.250 nan 0.000 0.440 146 Q N -0.061 119.679 119.800 -0.099 0.000 2.084 146 Q HA -0.125 4.218 4.340 0.006 0.000 0.202 146 Q C 2.131 177.975 176.000 -0.260 0.000 0.978 146 Q CA 1.535 57.296 55.803 -0.069 0.000 0.844 146 Q CB 0.088 28.855 28.738 0.048 0.000 0.898 146 Q HN 0.161 nan 8.270 nan 0.000 0.426 147 V N 1.230 120.813 119.914 -0.551 0.000 2.358 147 V HA -0.220 3.903 4.120 0.006 0.000 0.246 147 V C 1.915 177.456 176.094 -0.923 0.000 1.047 147 V CA 1.628 63.343 62.300 -0.975 0.000 1.035 147 V CB -0.349 30.995 31.823 -0.798 0.000 0.658 147 V HN 0.268 nan 8.190 nan 0.000 0.452 148 K N 0.233 120.340 120.400 -0.487 0.000 2.442 148 K HA -0.027 4.296 4.320 0.006 0.000 0.198 148 K C 2.148 178.585 176.600 -0.272 0.000 1.042 148 K CA 0.996 57.080 56.287 -0.339 0.000 0.958 148 K CB -0.276 32.104 32.500 -0.201 0.000 0.766 148 K HN 0.486 nan 8.250 nan 0.000 0.474 149 A N 0.990 123.664 122.820 -0.242 0.000 2.019 149 A HA -0.152 4.172 4.320 0.006 0.000 0.219 149 A C 1.643 179.232 177.584 0.007 0.000 1.164 149 A CA 1.426 53.425 52.037 -0.062 0.000 0.644 149 A CB -0.382 18.655 19.000 0.061 0.000 0.805 149 A HN 0.511 nan 8.150 nan 0.000 0.449 150 F N -5.058 114.852 119.950 -0.067 0.000 2.925 150 F HA 0.361 4.890 4.527 0.003 0.000 0.359 150 F C 1.194 176.959 175.800 -0.058 0.000 1.038 150 F CA 0.126 58.091 58.000 -0.058 0.000 1.130 150 F CB -0.066 38.903 39.000 -0.053 0.000 1.093 150 F HN -0.116 nan 8.300 nan 0.000 0.561 151 V N 3.000 122.625 119.914 -0.483 0.000 2.594 151 V HA -0.219 3.905 4.120 0.006 0.000 0.253 151 V C 2.150 178.220 176.094 -0.040 0.000 1.069 151 V CA 2.764 64.908 62.300 -0.261 0.000 1.082 151 V CB -0.575 31.027 31.823 -0.368 0.000 0.680 151 V HN 0.600 nan 8.190 nan 0.000 0.469 152 D N -0.588 119.785 120.400 -0.044 0.000 2.350 152 D HA -0.180 4.463 4.640 0.006 0.000 0.216 152 D C 1.807 178.119 176.300 0.021 0.000 0.968 152 D CA 0.922 54.925 54.000 0.006 0.000 0.894 152 D CB -0.241 40.553 40.800 -0.010 0.000 0.909 152 D HN 0.509 nan 8.370 nan 0.000 0.520 153 L N 0.266 121.503 121.223 0.024 0.000 2.418 153 L HA 0.153 4.496 4.340 0.006 0.000 0.218 153 L C 1.175 178.025 176.870 -0.034 0.000 1.125 153 L CA 0.025 54.873 54.840 0.013 0.000 0.835 153 L CB -0.101 41.979 42.059 0.035 0.000 0.953 153 L HN -0.102 nan 8.230 nan 0.000 0.454 154 I N 1.939 122.454 120.570 -0.091 0.000 2.505 154 I HA -0.066 4.107 4.170 0.006 0.000 0.287 154 I C 0.641 176.596 176.117 -0.270 0.000 1.104 154 I CA 0.017 61.130 61.300 -0.311 0.000 1.387 154 I CB 0.559 38.135 38.000 -0.706 0.000 1.404 154 I HN 0.174 nan 8.210 nan 0.000 0.528 155 D N 4.187 124.485 120.400 -0.171 0.000 2.398 155 D HA 0.013 4.656 4.640 0.006 0.000 0.210 155 D C 0.205 176.509 176.300 0.007 0.000 1.094 155 D CA -0.074 53.909 54.000 -0.028 0.000 0.839 155 D CB 0.130 40.929 40.800 -0.001 0.000 0.963 155 D HN 0.559 nan 8.370 nan 0.000 0.506 156 N N -0.555 118.079 118.700 -0.110 0.000 2.572 156 N HA 0.178 4.921 4.740 0.006 0.000 0.287 156 N C -1.078 174.379 175.510 -0.088 0.000 1.136 156 N CA -0.533 52.522 53.050 0.008 0.000 0.900 156 N CB 0.687 39.181 38.487 0.011 0.000 1.484 156 N HN -0.237 nan 8.380 nan 0.000 0.526 157 F N 1.086 121.061 119.950 0.040 0.000 2.804 157 F HA 0.166 4.697 4.527 0.006 0.000 0.303 157 F C 1.193 177.026 175.800 0.054 0.000 1.154 157 F CA 0.021 58.049 58.000 0.047 0.000 1.401 157 F CB 0.345 39.369 39.000 0.039 0.000 1.106 157 F HN 0.535 nan 8.300 nan 0.000 0.568 158 D N -0.837 119.654 120.400 0.151 0.000 2.327 158 D HA -0.025 4.619 4.640 0.006 0.000 0.205 158 D C 1.489 177.851 176.300 0.104 0.000 0.989 158 D CA 0.617 54.695 54.000 0.129 0.000 0.873 158 D CB -0.074 40.798 40.800 0.120 0.000 0.955 158 D HN 0.177 nan 8.370 nan 0.000 0.515 159 N N -0.121 118.605 118.700 0.044 0.000 2.325 159 N HA 0.036 4.779 4.740 0.006 0.000 0.182 159 N C -0.182 175.335 175.510 0.011 0.000 1.088 159 N CA 0.174 53.240 53.050 0.027 0.000 0.879 159 N CB 1.515 39.991 38.487 -0.018 0.000 0.983 159 N HN -0.020 nan 8.380 nan 0.000 0.471 160 V N 1.592 121.488 119.914 -0.030 0.000 2.495 160 V HA 0.471 4.594 4.120 0.006 0.000 0.298 160 V C -0.516 175.567 176.094 -0.019 0.000 1.031 160 V CA -0.776 61.502 62.300 -0.037 0.000 0.871 160 V CB 2.093 33.863 31.823 -0.087 0.000 0.988 160 V HN -0.134 nan 8.190 nan 0.000 0.432 161 I N 5.267 125.804 120.570 -0.055 0.000 2.436 161 I HA 0.451 4.624 4.170 0.006 0.000 0.289 161 I C -0.289 175.788 176.117 -0.066 0.000 1.010 161 I CA -0.074 61.138 61.300 -0.147 0.000 1.098 161 I CB 1.740 39.441 38.000 -0.498 0.000 1.266 161 I HN 0.362 nan 8.210 nan 0.000 0.434 162 L N 6.085 127.326 121.223 0.030 0.000 2.357 162 L HA 0.681 5.025 4.340 0.006 0.000 0.273 162 L C -0.623 176.226 176.870 -0.034 0.000 1.080 162 L CA -0.976 53.950 54.840 0.145 0.000 0.803 162 L CB 1.383 43.660 42.059 0.363 0.000 1.174 162 L HN 0.236 nan 8.230 nan 0.000 0.443 163 V N 1.932 121.724 119.914 -0.203 0.000 2.525 163 V HA 0.202 4.326 4.120 0.006 0.000 0.299 163 V C -0.998 174.701 176.094 -0.659 0.000 1.034 163 V CA -0.661 61.453 62.300 -0.310 0.000 0.863 163 V CB 1.677 33.356 31.823 -0.240 0.000 0.999 163 V HN 0.453 nan 8.190 nan 0.000 0.423 164 Y N 4.151 124.100 120.300 -0.585 0.000 2.383 164 Y HA 0.444 4.997 4.550 0.005 0.000 0.344 164 Y C 0.380 176.058 175.900 -0.370 0.000 0.986 164 Y CA -0.738 57.033 58.100 -0.548 0.000 1.175 164 Y CB 0.824 39.118 38.460 -0.276 0.000 1.152 164 Y HN 0.684 nan 8.280 nan 0.000 0.511 165 E N 8.968 128.642 120.200 -0.876 0.000 2.081 165 E HA 0.218 4.571 4.350 0.006 0.000 0.276 165 E C -2.510 173.475 176.600 -1.024 0.000 0.950 165 E CA -2.242 53.647 56.400 -0.852 0.000 0.776 165 E CB 0.933 30.289 29.700 -0.574 0.000 1.094 165 E HN 0.456 nan 8.360 nan 0.000 0.402 166 P HA 0.055 nan 4.420 nan 0.000 0.252 166 P C 0.495 177.377 177.300 -0.696 0.000 1.727 166 P CA 0.056 62.665 63.100 -0.820 0.000 1.134 166 P CB 0.111 31.356 31.700 -0.758 0.000 1.876 167 L N 1.384 122.420 121.223 -0.312 0.000 2.191 167 L HA -0.090 4.254 4.340 0.006 0.000 0.212 167 L C 2.426 179.237 176.870 -0.097 0.000 1.103 167 L CA 1.036 55.761 54.840 -0.193 0.000 0.769 167 L CB -0.937 41.072 42.059 -0.083 0.000 0.908 167 L HN 0.391 nan 8.230 nan 0.000 0.438 168 W N 0.445 121.730 121.300 -0.026 0.000 2.468 168 W HA -0.022 4.641 4.660 0.004 0.000 0.262 168 W C 1.226 177.749 176.519 0.007 0.000 1.241 168 W CA 0.725 58.074 57.345 0.007 0.000 1.232 168 W CB -0.632 28.853 29.460 0.043 0.000 1.124 168 W HN 0.174 nan 8.180 nan 0.000 0.597 169 A N 0.593 123.013 122.820 -0.668 0.000 2.594 169 A HA 0.462 4.785 4.320 0.006 0.000 0.287 169 A C -0.148 177.214 177.584 -0.370 0.000 1.227 169 A CA -0.369 51.302 52.037 -0.610 0.000 0.952 169 A CB -0.525 17.794 19.000 -1.135 0.000 1.161 169 A HN 0.167 nan 8.150 nan 0.000 0.524 170 I N 0.037 120.446 120.570 -0.268 0.000 2.420 170 I HA 0.470 4.643 4.170 0.006 0.000 0.282 170 I C 1.138 177.193 176.117 -0.103 0.000 1.019 170 I CA -0.085 61.104 61.300 -0.185 0.000 1.130 170 I CB 1.526 39.401 38.000 -0.208 0.000 1.262 170 I HN 0.352 nan 8.210 nan 0.000 0.454 171 G N 3.761 112.518 108.800 -0.071 0.000 2.179 171 G HA2 -0.318 3.646 3.960 0.006 0.000 0.257 171 G HA3 -0.318 3.646 3.960 0.006 0.000 0.257 171 G C 0.671 175.560 174.900 -0.019 0.000 1.010 171 G CA 0.839 45.917 45.100 -0.036 0.000 0.736 171 G HN 0.704 nan 8.290 nan 0.000 0.513 172 T N -4.151 110.392 114.554 -0.018 0.000 2.985 172 T HA 0.477 4.830 4.350 0.006 0.000 0.254 172 T C 2.320 177.035 174.700 0.025 0.000 1.021 172 T CA 1.584 63.693 62.100 0.015 0.000 0.957 172 T CB 0.687 69.581 68.868 0.043 0.000 1.047 172 T HN 2.084 nan 8.240 nan 0.000 0.511 173 G N 1.212 110.018 108.800 0.011 0.000 2.199 173 G HA2 -0.256 3.708 3.960 0.006 0.000 0.254 173 G HA3 -0.256 3.708 3.960 0.006 0.000 0.254 173 G C 0.193 175.114 174.900 0.036 0.000 0.982 173 G CA 0.193 45.305 45.100 0.020 0.000 0.632 173 G HN 0.769 nan 8.290 nan 0.000 0.529 174 K N 0.739 121.170 120.400 0.052 0.000 2.118 174 K HA 0.696 5.019 4.320 0.006 0.000 0.264 174 K C 0.537 177.144 176.600 0.013 0.000 1.000 174 K CA 0.131 56.478 56.287 0.099 0.000 0.929 174 K CB 1.593 34.239 32.500 0.245 0.000 1.021 174 K HN 1.036 nan 8.250 nan 0.000 0.463 175 T N -1.700 112.886 114.554 0.054 0.000 2.824 175 T HA 0.680 5.034 4.350 0.006 0.000 0.282 175 T C -0.285 174.437 174.700 0.038 0.000 0.993 175 T CA -0.878 61.217 62.100 -0.009 0.000 0.967 175 T CB 1.748 70.630 68.868 0.024 0.000 0.960 175 T HN 0.669 nan 8.240 nan 0.000 0.441 176 A N 3.164 125.930 122.820 -0.091 0.000 2.328 176 A HA 0.656 4.980 4.320 0.006 0.000 0.284 176 A C 0.906 178.560 177.584 0.117 0.000 1.160 176 A CA -0.654 51.438 52.037 0.091 0.000 0.818 176 A CB -0.129 18.866 19.000 -0.007 0.000 1.087 176 A HN 1.150 nan 8.150 nan 0.000 0.504 177 T N 0.831 115.486 114.554 0.169 0.000 2.904 177 T HA 0.430 4.784 4.350 0.006 0.000 0.290 177 T C -1.923 172.787 174.700 0.017 0.000 1.018 177 T CA -1.515 60.630 62.100 0.074 0.000 1.075 177 T CB 0.941 69.857 68.868 0.080 0.000 0.986 177 T HN 0.300 nan 8.240 nan 0.000 0.523 178 P HA -0.090 nan 4.420 nan 0.000 0.217 178 P C 1.173 178.441 177.300 -0.052 0.000 1.148 178 P CA 1.026 64.059 63.100 -0.111 0.000 0.828 178 P CB 0.075 31.718 31.700 -0.095 0.000 0.783 179 E N -0.527 119.672 120.200 -0.003 0.000 2.077 179 E HA -0.183 4.171 4.350 0.006 0.000 0.193 179 E C 2.167 178.799 176.600 0.054 0.000 0.989 179 E CA 1.198 57.609 56.400 0.019 0.000 0.800 179 E CB -0.772 28.942 29.700 0.023 0.000 0.746 179 E HN 0.385 nan 8.360 nan 0.000 0.452 180 Q N -0.105 119.758 119.800 0.105 0.000 2.079 180 Q HA -0.073 4.271 4.340 0.006 0.000 0.200 180 Q C 2.227 178.366 176.000 0.232 0.000 0.974 180 Q CA 1.323 57.232 55.803 0.177 0.000 0.840 180 Q CB -0.209 28.707 28.738 0.297 0.000 0.898 180 Q HN 0.310 nan 8.270 nan 0.000 0.430 181 A N 0.982 123.933 122.820 0.218 0.000 1.883 181 A HA -0.304 4.020 4.320 0.006 0.000 0.217 181 A C 2.074 179.754 177.584 0.160 0.000 1.186 181 A CA 1.839 54.033 52.037 0.261 0.000 0.624 181 A CB -0.697 18.262 19.000 -0.068 0.000 0.822 181 A HN 0.316 nan 8.150 nan 0.000 0.444 182 Q N 0.155 119.964 119.800 0.015 0.000 2.112 182 Q HA -0.145 4.198 4.340 0.006 0.000 0.206 182 Q C 1.799 177.846 176.000 0.079 0.000 0.987 182 Q CA 2.099 57.905 55.803 0.005 0.000 0.858 182 Q CB -0.648 28.078 28.738 -0.019 0.000 0.905 182 Q HN 0.642 nan 8.270 nan 0.000 0.420 183 L N -0.796 120.470 121.223 0.071 0.000 2.046 183 L HA -0.156 4.188 4.340 0.006 0.000 0.208 183 L C 2.329 179.224 176.870 0.041 0.000 1.077 183 L CA 0.986 55.856 54.840 0.050 0.000 0.747 183 L CB -0.423 41.656 42.059 0.033 0.000 0.896 183 L HN 0.143 nan 8.230 nan 0.000 0.432 184 V N -0.965 118.974 119.914 0.042 0.000 2.343 184 V HA -0.312 3.812 4.120 0.006 0.000 0.247 184 V C 2.345 178.409 176.094 -0.051 0.000 1.051 184 V CA 1.820 64.058 62.300 -0.104 0.000 1.036 184 V CB -0.799 30.764 31.823 -0.433 0.000 0.654 184 V HN 0.418 nan 8.190 nan 0.000 0.451 185 H N 0.261 119.301 119.070 -0.049 0.000 2.352 185 H HA -0.163 4.397 4.556 0.006 0.000 0.299 185 H C 2.297 177.640 175.328 0.025 0.000 1.097 185 H CA 2.065 58.129 56.048 0.026 0.000 1.311 185 H CB -0.186 29.622 29.762 0.077 0.000 1.377 185 H HN 0.360 nan 8.280 nan 0.000 0.504 186 K N 0.832 121.314 120.400 0.137 0.000 2.057 186 K HA -0.192 4.132 4.320 0.006 0.000 0.207 186 K C 1.819 178.439 176.600 0.033 0.000 1.049 186 K CA 1.789 58.119 56.287 0.072 0.000 0.931 186 K CB 0.062 32.592 32.500 0.050 0.000 0.714 186 K HN 0.388 nan 8.250 nan 0.000 0.440 187 E N 0.484 120.691 120.200 0.012 0.000 2.058 187 E HA -0.196 4.157 4.350 0.006 0.000 0.194 187 E C 2.062 178.652 176.600 -0.017 0.000 0.997 187 E CA 1.620 58.012 56.400 -0.014 0.000 0.801 187 E CB -0.141 29.537 29.700 -0.036 0.000 0.746 187 E HN 0.354 nan 8.360 nan 0.000 0.450 188 I N 0.592 121.156 120.570 -0.011 0.000 2.226 188 I HA -0.268 3.905 4.170 0.006 0.000 0.245 188 I C 2.688 178.815 176.117 0.017 0.000 1.100 188 I CA 1.033 62.339 61.300 0.011 0.000 1.374 188 I CB -0.204 37.836 38.000 0.066 0.000 1.057 188 I HN 0.009 nan 8.210 nan 0.000 0.413 189 R N 1.059 121.580 120.500 0.035 0.000 2.120 189 R HA -0.228 4.116 4.340 0.006 0.000 0.234 189 R C 2.277 178.580 176.300 0.006 0.000 1.123 189 R CA 1.485 57.607 56.100 0.036 0.000 0.975 189 R CB -0.037 30.294 30.300 0.053 0.000 0.866 189 R HN 0.072 nan 8.270 nan 0.000 0.446 190 K N 0.798 121.196 120.400 -0.003 0.000 2.057 190 K HA -0.088 4.235 4.320 0.006 0.000 0.207 190 K C 1.752 178.332 176.600 -0.034 0.000 1.049 190 K CA 1.485 57.761 56.287 -0.019 0.000 0.931 190 K CB -0.237 32.252 32.500 -0.018 0.000 0.714 190 K HN 0.174 nan 8.250 nan 0.000 0.440 191 I N 0.007 120.552 120.570 -0.043 0.000 2.208 191 I HA -0.285 3.888 4.170 0.006 0.000 0.245 191 I C 2.002 178.078 176.117 -0.067 0.000 1.097 191 I CA 1.040 62.299 61.300 -0.069 0.000 1.363 191 I CB -0.241 37.698 38.000 -0.101 0.000 1.051 191 I HN -0.045 nan 8.210 nan 0.000 0.413 192 V N 0.810 120.698 119.914 -0.043 0.000 2.343 192 V HA -0.315 3.809 4.120 0.006 0.000 0.247 192 V C 2.511 178.578 176.094 -0.045 0.000 1.051 192 V CA 1.949 64.239 62.300 -0.017 0.000 1.036 192 V CB -0.763 31.087 31.823 0.046 0.000 0.654 192 V HN 0.421 nan 8.190 nan 0.000 0.451 193 K N 0.060 120.430 120.400 -0.050 0.000 2.032 193 K HA -0.250 4.073 4.320 0.006 0.000 0.209 193 K C 1.905 178.470 176.600 -0.059 0.000 1.048 193 K CA 2.067 58.316 56.287 -0.063 0.000 0.927 193 K CB -0.284 32.187 32.500 -0.048 0.000 0.712 193 K HN 0.439 nan 8.250 nan 0.000 0.441 194 D N -0.187 120.182 120.400 -0.051 0.000 2.123 194 D HA -0.149 4.495 4.640 0.006 0.000 0.196 194 D C 1.939 178.209 176.300 -0.049 0.000 0.992 194 D CA 2.067 56.038 54.000 -0.048 0.000 0.833 194 D CB -0.298 40.472 40.800 -0.050 0.000 0.954 194 D HN 0.527 nan 8.370 nan 0.000 0.455 195 T N -3.091 111.432 114.554 -0.052 0.000 3.031 195 T HA 0.033 4.386 4.350 0.006 0.000 0.254 195 T C 2.058 176.743 174.700 -0.025 0.000 1.060 195 T CA 0.348 62.421 62.100 -0.045 0.000 1.135 195 T CB -0.219 68.611 68.868 -0.063 0.000 0.896 195 T HN 0.135 nan 8.240 nan 0.000 0.472 196 C N 0.732 120.010 119.300 -0.035 0.000 3.545 196 C HA 0.742 5.205 4.460 0.006 0.000 0.368 196 C C 1.365 176.273 174.990 -0.137 0.000 1.400 196 C CA -0.193 58.799 59.018 -0.044 0.000 1.848 196 C CB -0.310 27.429 27.740 -0.002 0.000 2.576 196 C HN 1.053 nan 8.230 nan 0.000 0.683 197 G N 0.883 109.606 108.800 -0.129 0.000 2.515 197 G HA2 -0.073 3.891 3.960 0.006 0.000 0.686 197 G HA3 -0.073 3.891 3.960 0.006 0.000 0.686 197 G C 0.044 174.851 174.900 -0.156 0.000 1.274 197 G CA 0.144 45.163 45.100 -0.134 0.000 0.874 197 G HN 0.227 nan 8.290 nan 0.000 0.631 198 E N 0.028 120.160 120.200 -0.114 0.000 2.047 198 E HA -0.118 4.235 4.350 0.006 0.000 0.191 198 E C 2.348 178.879 176.600 -0.116 0.000 0.987 198 E CA 1.412 57.755 56.400 -0.096 0.000 0.799 198 E CB -0.096 29.566 29.700 -0.064 0.000 0.752 198 E HN 0.519 nan 8.360 nan 0.000 0.449 199 K N 0.022 120.346 120.400 -0.127 0.000 2.063 199 K HA -0.256 4.067 4.320 0.006 0.000 0.208 199 K C 2.216 178.696 176.600 -0.200 0.000 1.048 199 K CA 1.862 58.074 56.287 -0.126 0.000 0.928 199 K CB 0.045 32.483 32.500 -0.104 0.000 0.713 199 K HN 0.050 nan 8.250 nan 0.000 0.442 200 Q N 0.030 119.606 119.800 -0.374 0.000 2.050 200 Q HA -0.082 4.261 4.340 0.006 0.000 0.202 200 Q C 1.999 177.714 176.000 -0.474 0.000 0.980 200 Q CA 1.907 57.241 55.803 -0.782 0.000 0.840 200 Q CB -0.308 27.574 28.738 -1.426 0.000 0.898 200 Q HN 0.430 nan 8.270 nan 0.000 0.424 201 A N 0.881 123.534 122.820 -0.279 0.000 1.933 201 A HA -0.190 4.134 4.320 0.006 0.000 0.218 201 A C 1.696 179.260 177.584 -0.032 0.000 1.175 201 A CA 1.632 53.610 52.037 -0.098 0.000 0.628 201 A CB -0.477 18.480 19.000 -0.072 0.000 0.814 201 A HN 0.298 nan 8.150 nan 0.000 0.444 202 N N -0.740 117.929 118.700 -0.051 0.000 2.459 202 N HA -0.095 4.648 4.740 0.006 0.000 0.181 202 N C 1.703 177.220 175.510 0.013 0.000 1.046 202 N CA 1.159 54.201 53.050 -0.012 0.000 0.904 202 N CB -0.214 38.259 38.487 -0.023 0.000 0.964 202 N HN 0.774 nan 8.380 nan 0.000 0.444 203 Q N 0.114 119.922 119.800 0.012 0.000 2.204 203 Q HA 0.152 4.496 4.340 0.006 0.000 0.198 203 Q C 0.574 176.650 176.000 0.128 0.000 0.946 203 Q CA 0.034 55.876 55.803 0.066 0.000 0.859 203 Q CB 0.440 29.224 28.738 0.076 0.000 0.946 203 Q HN 0.267 nan 8.270 nan 0.000 0.474 204 I N 2.224 122.896 120.570 0.170 0.000 2.556 204 I HA 0.028 4.202 4.170 0.006 0.000 0.284 204 I C -0.467 175.736 176.117 0.143 0.000 1.114 204 I CA -0.274 61.156 61.300 0.217 0.000 1.418 204 I CB 0.502 38.697 38.000 0.325 0.000 1.394 204 I HN 0.084 nan 8.210 nan 0.000 0.552 205 R N 7.308 127.871 120.500 0.105 0.000 2.389 205 R HA 0.454 4.798 4.340 0.006 0.000 0.295 205 R C -0.924 175.416 176.300 0.068 0.000 1.075 205 R CA 0.199 56.344 56.100 0.074 0.000 1.005 205 R CB 0.367 30.670 30.300 0.006 0.000 0.987 205 R HN 0.505 nan 8.270 nan 0.000 0.452 206 I N 5.197 125.838 120.570 0.118 0.000 2.411 206 I HA 0.275 4.449 4.170 0.006 0.000 0.284 206 I C -0.513 175.736 176.117 0.221 0.000 1.012 206 I CA -0.536 60.835 61.300 0.118 0.000 1.119 206 I CB 0.969 39.032 38.000 0.104 0.000 1.261 206 I HN 0.266 nan 8.210 nan 0.000 0.448 207 L N 5.289 126.603 121.223 0.152 0.000 2.334 207 L HA 0.430 4.774 4.340 0.006 0.000 0.275 207 L C -0.585 176.540 176.870 0.426 0.000 1.036 207 L CA -0.990 53.995 54.840 0.242 0.000 0.807 207 L CB 1.096 43.223 42.059 0.113 0.000 1.231 207 L HN 0.434 nan 8.230 nan 0.000 0.438 208 Y N 0.544 121.057 120.300 0.355 0.000 2.359 208 Y HA 0.400 4.953 4.550 0.007 0.000 0.334 208 Y C 0.827 176.845 175.900 0.197 0.000 1.058 208 Y CA -0.433 57.872 58.100 0.342 0.000 1.244 208 Y CB 1.517 40.145 38.460 0.280 0.000 1.187 208 Y HN 0.600 nan 8.280 nan 0.000 0.510 209 G N 3.955 112.444 108.800 -0.517 0.000 3.651 209 G HA2 0.311 4.274 3.960 0.006 0.000 0.279 209 G HA3 0.311 4.274 3.960 0.006 0.000 0.279 209 G C 0.457 174.937 174.900 -0.700 0.000 1.024 209 G CA 0.151 44.967 45.100 -0.473 0.000 0.813 209 G HN 1.011 nan 8.290 nan 0.000 0.518 210 G N 0.296 108.287 108.800 -1.348 0.000 2.494 210 G HA2 0.391 4.355 3.960 0.006 0.000 0.270 210 G HA3 0.391 4.355 3.960 0.006 0.000 0.270 210 G C 0.072 174.788 174.900 -0.307 0.000 1.423 210 G CA -0.258 44.343 45.100 -0.832 0.000 1.055 210 G HN 0.170 nan 8.290 nan 0.000 0.536 211 S N -0.630 115.022 115.700 -0.081 0.000 2.481 211 S HA 0.351 4.825 4.470 0.006 0.000 0.282 211 S C -0.117 174.530 174.600 0.079 0.000 1.243 211 S CA -0.268 57.929 58.200 -0.006 0.000 1.078 211 S CB 0.676 63.863 63.200 -0.021 0.000 0.916 211 S HN 0.412 nan 8.310 nan 0.000 0.495 212 V N 4.995 124.918 119.914 0.016 0.000 2.540 212 V HA 0.578 4.702 4.120 0.006 0.000 0.302 212 V C -0.227 175.810 176.094 -0.095 0.000 1.035 212 V CA -0.916 61.340 62.300 -0.073 0.000 0.873 212 V CB 1.741 33.430 31.823 -0.223 0.000 0.992 212 V HN 0.988 nan 8.190 nan 0.000 0.428 213 N N 0.952 119.581 118.700 -0.119 0.000 2.902 213 N HA 0.337 5.081 4.740 0.006 0.000 0.268 213 N C 0.755 176.202 175.510 -0.105 0.000 1.450 213 N CA -0.158 52.847 53.050 -0.075 0.000 0.819 213 N CB 0.874 39.341 38.487 -0.035 0.000 1.540 213 N HN 0.447 nan 8.380 nan 0.000 0.545 214 T N -3.636 110.882 114.554 -0.060 0.000 2.881 214 T HA -0.150 4.203 4.350 0.006 0.000 0.270 214 T C 1.147 175.810 174.700 -0.061 0.000 1.068 214 T CA 1.537 63.598 62.100 -0.065 0.000 1.131 214 T CB -0.321 68.528 68.868 -0.031 0.000 0.871 214 T HN 0.664 nan 8.240 nan 0.000 0.479 215 E N 2.324 122.494 120.200 -0.050 0.000 2.051 215 E HA -0.154 4.199 4.350 0.006 0.000 0.189 215 E C 2.022 178.592 176.600 -0.050 0.000 0.979 215 E CA 1.281 57.657 56.400 -0.040 0.000 0.803 215 E CB -0.056 29.627 29.700 -0.028 0.000 0.761 215 E HN 0.694 nan 8.360 nan 0.000 0.451 216 N N 0.465 119.125 118.700 -0.067 0.000 2.353 216 N HA -0.082 4.661 4.740 0.006 0.000 0.185 216 N C 1.919 177.375 175.510 -0.091 0.000 1.098 216 N CA 0.867 53.876 53.050 -0.069 0.000 0.872 216 N CB -0.812 37.639 38.487 -0.061 0.000 0.970 216 N HN 0.369 nan 8.380 nan 0.000 0.467 217 C N -0.229 118.986 119.300 -0.142 0.000 2.413 217 C HA -0.055 4.408 4.460 0.006 0.000 0.276 217 C C 2.860 177.872 174.990 0.036 0.000 1.248 217 C CA 0.922 59.821 59.018 -0.197 0.000 1.742 217 C CB -1.478 26.038 27.740 -0.373 0.000 2.017 217 C HN 0.577 nan 8.230 nan 0.000 0.481 218 S N 3.016 118.716 115.700 0.001 0.000 2.368 218 S HA -0.175 4.299 4.470 0.006 0.000 0.224 218 S C 1.906 176.507 174.600 0.001 0.000 1.029 218 S CA 1.942 60.150 58.200 0.013 0.000 0.988 218 S CB -1.228 61.968 63.200 -0.006 0.000 0.838 218 S HN 0.972 nan 8.310 nan 0.000 0.462 219 S N 2.189 117.880 115.700 -0.016 0.000 2.400 219 S HA -0.003 4.471 4.470 0.006 0.000 0.232 219 S C 1.821 176.392 174.600 -0.048 0.000 1.025 219 S CA 1.174 59.356 58.200 -0.031 0.000 0.993 219 S CB -0.813 62.363 63.200 -0.040 0.000 0.808 219 S HN 0.534 nan 8.310 nan 0.000 0.478 220 L N 0.281 121.486 121.223 -0.030 0.000 2.084 220 L HA 0.295 4.638 4.340 0.006 0.000 0.202 220 L C 2.614 179.453 176.870 -0.051 0.000 1.074 220 L CA 0.997 55.800 54.840 -0.061 0.000 0.757 220 L CB -0.373 41.678 42.059 -0.015 0.000 0.918 220 L HN 0.260 nan 8.230 nan 0.000 0.444 221 I N -0.421 120.157 120.570 0.014 0.000 2.614 221 I HA -0.232 3.941 4.170 0.006 0.000 0.258 221 I C 2.162 178.177 176.117 -0.170 0.000 1.189 221 I CA 0.825 61.987 61.300 -0.229 0.000 1.462 221 I CB 0.028 37.762 38.000 -0.444 0.000 1.092 221 I HN 0.378 nan 8.210 nan 0.000 0.442 222 Q N 0.575 120.332 119.800 -0.072 0.000 2.488 222 Q HA -0.023 4.321 4.340 0.006 0.000 0.211 222 Q C 0.390 176.385 176.000 -0.008 0.000 0.967 222 Q CA 0.482 56.276 55.803 -0.015 0.000 0.926 222 Q CB -0.171 28.565 28.738 -0.003 0.000 0.992 222 Q HN 0.546 nan 8.270 nan 0.000 0.506 223 Q N 0.406 120.181 119.800 -0.042 0.000 2.392 223 Q HA -0.019 4.324 4.340 0.006 0.000 0.262 223 Q C 1.196 177.192 176.000 -0.005 0.000 1.003 223 Q CA 0.129 55.909 55.803 -0.039 0.000 0.888 223 Q CB 0.701 29.384 28.738 -0.091 0.000 1.260 223 Q HN 0.093 nan 8.270 nan 0.000 0.435 224 E N 1.296 121.504 120.200 0.013 0.000 2.118 224 E HA -0.143 4.210 4.350 0.006 0.000 0.195 224 E C 0.400 177.036 176.600 0.059 0.000 0.992 224 E CA 1.496 57.919 56.400 0.039 0.000 0.804 224 E CB 0.107 29.826 29.700 0.032 0.000 0.741 224 E HN 0.542 nan 8.360 nan 0.000 0.458 225 D N -1.100 119.333 120.400 0.055 0.000 2.395 225 D HA 0.204 4.847 4.640 0.006 0.000 0.213 225 D C 0.109 176.506 176.300 0.162 0.000 1.110 225 D CA -0.002 54.068 54.000 0.117 0.000 0.835 225 D CB 0.421 41.308 40.800 0.146 0.000 0.965 225 D HN 0.315 nan 8.370 nan 0.000 0.505 226 I N 1.734 122.301 120.570 -0.005 0.000 2.312 226 I HA 0.104 4.278 4.170 0.006 0.000 0.290 226 I C 0.420 176.533 176.117 -0.007 0.000 1.008 226 I CA -0.257 60.981 61.300 -0.103 0.000 1.226 226 I CB 1.396 39.186 38.000 -0.351 0.000 1.371 226 I HN -0.313 nan 8.210 nan 0.000 0.468 227 D N 5.318 125.763 120.400 0.075 0.000 2.395 227 D HA 0.313 4.957 4.640 0.006 0.000 0.213 227 D C 0.780 177.060 176.300 -0.033 0.000 1.110 227 D CA 0.325 54.408 54.000 0.138 0.000 0.835 227 D CB 1.325 42.244 40.800 0.198 0.000 0.965 227 D HN 0.832 nan 8.370 nan 0.000 0.505 228 G N 0.332 108.916 108.800 -0.360 0.000 2.302 228 G HA2 0.249 4.213 3.960 0.006 0.000 0.264 228 G HA3 0.249 4.213 3.960 0.006 0.000 0.264 228 G C -1.715 172.781 174.900 -0.673 0.000 1.335 228 G CA -1.013 43.628 45.100 -0.765 0.000 0.982 228 G HN 0.075 nan 8.290 nan 0.000 0.473 229 F N -1.380 118.683 119.950 0.187 0.000 2.654 229 F HA 0.721 5.251 4.527 0.005 0.000 0.308 229 F C -0.673 175.247 175.800 0.200 0.000 1.108 229 F CA -1.083 57.032 58.000 0.193 0.000 0.957 229 F CB 2.056 41.164 39.000 0.181 0.000 1.309 229 F HN 0.511 nan 8.300 nan 0.000 0.446 230 L N 3.154 124.574 121.223 0.328 0.000 2.264 230 L HA 0.693 5.037 4.340 0.006 0.000 0.287 230 L C -1.021 175.959 176.870 0.185 0.000 1.039 230 L CA -0.494 54.480 54.840 0.223 0.000 0.829 230 L CB 0.900 43.009 42.059 0.083 0.000 1.211 230 L HN 0.497 nan 8.230 nan 0.000 0.427 231 V N 5.666 125.713 119.914 0.221 0.000 2.481 231 V HA 0.638 4.761 4.120 0.006 0.000 0.286 231 V C 0.919 177.068 176.094 0.092 0.000 1.042 231 V CA 0.151 62.548 62.300 0.161 0.000 0.928 231 V CB 0.866 32.856 31.823 0.277 0.000 0.986 231 V HN 0.867 nan 8.190 nan 0.000 0.462 232 G N 2.196 111.032 108.800 0.062 0.000 3.199 232 G HA2 -0.025 3.939 3.960 0.006 0.000 0.184 232 G HA3 -0.025 3.939 3.960 0.006 0.000 0.184 232 G C 1.176 176.106 174.900 0.051 0.000 1.974 232 G CA 0.551 45.683 45.100 0.054 0.000 0.885 232 G HN 0.638 nan 8.290 nan 0.000 0.575 233 N N 0.975 119.694 118.700 0.031 0.000 2.094 233 N HA -0.177 4.566 4.740 0.006 0.000 0.191 233 N C 2.297 177.825 175.510 0.029 0.000 1.023 233 N CA 1.654 54.715 53.050 0.019 0.000 0.857 233 N CB -0.243 38.248 38.487 0.007 0.000 1.013 233 N HN 0.261 nan 8.380 nan 0.000 0.426 234 A N 0.421 123.272 122.820 0.052 0.000 2.070 234 A HA -0.098 4.226 4.320 0.006 0.000 0.220 234 A C 2.237 179.910 177.584 0.148 0.000 1.159 234 A CA 1.698 53.794 52.037 0.098 0.000 0.656 234 A CB -0.607 18.457 19.000 0.106 0.000 0.800 234 A HN 0.610 nan 8.150 nan 0.000 0.453 235 S N -0.678 115.042 115.700 0.033 0.000 2.562 235 S HA 0.148 4.621 4.470 0.006 0.000 0.221 235 S C 1.286 175.925 174.600 0.065 0.000 0.975 235 S CA 0.503 58.550 58.200 -0.255 0.000 0.918 235 S CB -0.445 62.438 63.200 -0.528 0.000 0.772 235 S HN 0.451 nan 8.310 nan 0.000 0.531 236 L N 0.152 121.375 121.223 -0.001 0.000 2.591 236 L HA 0.316 4.660 4.340 0.006 0.000 0.228 236 L C 0.507 177.319 176.870 -0.097 0.000 1.133 236 L CA 0.211 54.939 54.840 -0.187 0.000 0.880 236 L CB -0.131 41.797 42.059 -0.217 0.000 1.033 236 L HN 0.155 nan 8.230 nan 0.000 0.450 237 K N -0.073 120.374 120.400 0.079 0.000 2.208 237 K HA 0.242 4.565 4.320 0.006 0.000 0.247 237 K C 0.436 177.195 176.600 0.265 0.000 0.953 237 K CA -0.580 55.772 56.287 0.108 0.000 0.837 237 K CB 1.828 34.393 32.500 0.108 0.000 1.131 237 K HN -0.074 nan 8.250 nan 0.000 0.431 238 E N 0.445 120.757 120.200 0.186 0.000 2.204 238 E HA -0.172 4.182 4.350 0.006 0.000 0.195 238 E C 1.416 178.195 176.600 0.299 0.000 0.990 238 E CA 1.507 58.070 56.400 0.272 0.000 0.821 238 E CB 0.022 29.804 29.700 0.136 0.000 0.750 238 E HN 0.605 nan 8.360 nan 0.000 0.477 239 S N 0.553 116.377 115.700 0.205 0.000 2.595 239 S HA -0.130 4.344 4.470 0.006 0.000 0.235 239 S C 1.619 176.314 174.600 0.159 0.000 0.974 239 S CA 0.098 58.385 58.200 0.145 0.000 0.942 239 S CB -0.457 62.797 63.200 0.090 0.000 0.766 239 S HN 0.280 nan 8.310 nan 0.000 0.536 240 F N 3.634 123.639 119.950 0.092 0.000 2.236 240 F HA -0.136 4.395 4.527 0.006 0.000 0.302 240 F C 2.130 177.857 175.800 -0.121 0.000 1.073 240 F CA 1.205 59.201 58.000 -0.008 0.000 1.336 240 F CB -0.572 38.448 39.000 0.033 0.000 1.040 240 F HN 0.211 nan 8.300 nan 0.000 0.507 241 V N -2.108 117.732 119.914 -0.122 0.000 2.469 241 V HA -0.262 3.862 4.120 0.006 0.000 0.251 241 V C 1.929 177.895 176.094 -0.215 0.000 1.064 241 V CA 2.288 64.462 62.300 -0.210 0.000 1.066 241 V CB -0.950 30.875 31.823 0.004 0.000 0.667 241 V HN 0.184 nan 8.190 nan 0.000 0.461 242 D N 0.515 120.832 120.400 -0.138 0.000 2.224 242 D HA 0.040 4.684 4.640 0.006 0.000 0.205 242 D C 2.077 178.271 176.300 -0.176 0.000 0.965 242 D CA 1.472 55.403 54.000 -0.116 0.000 0.852 242 D CB -0.130 40.637 40.800 -0.055 0.000 0.947 242 D HN 0.535 nan 8.370 nan 0.000 0.494 243 I N 0.575 120.979 120.570 -0.277 0.000 2.252 243 I HA -0.200 3.973 4.170 0.006 0.000 0.245 243 I C 2.272 178.189 176.117 -0.332 0.000 1.102 243 I CA 0.659 61.764 61.300 -0.325 0.000 1.385 243 I CB -0.115 37.648 38.000 -0.393 0.000 1.064 243 I HN -0.063 nan 8.210 nan 0.000 0.414 244 I N 0.804 121.033 120.570 -0.568 0.000 2.208 244 I HA -0.315 3.859 4.170 0.006 0.000 0.245 244 I C 2.416 178.378 176.117 -0.257 0.000 1.097 244 I CA 1.544 62.561 61.300 -0.472 0.000 1.363 244 I CB -0.439 37.191 38.000 -0.618 0.000 1.051 244 I HN 0.161 nan 8.210 nan 0.000 0.413 245 K N 0.690 120.972 120.400 -0.197 0.000 2.211 245 K HA -0.164 4.160 4.320 0.006 0.000 0.204 245 K C 2.232 178.796 176.600 -0.060 0.000 1.047 245 K CA 1.728 57.955 56.287 -0.099 0.000 0.935 245 K CB -0.244 32.214 32.500 -0.069 0.000 0.728 245 K HN 0.436 nan 8.250 nan 0.000 0.452 246 S N 0.462 116.125 115.700 -0.062 0.000 2.442 246 S HA -0.084 4.390 4.470 0.006 0.000 0.236 246 S C 1.836 176.405 174.600 -0.052 0.000 1.007 246 S CA 0.969 59.154 58.200 -0.026 0.000 0.965 246 S CB -0.018 63.195 63.200 0.021 0.000 0.773 246 S HN 0.270 nan 8.310 nan 0.000 0.504 247 A N 0.183 122.961 122.820 -0.070 0.000 2.387 247 A HA 0.593 4.917 4.320 0.006 0.000 0.234 247 A C 0.777 178.445 177.584 0.141 0.000 1.253 247 A CA -0.442 51.563 52.037 -0.053 0.000 0.894 247 A CB -0.224 18.697 19.000 -0.132 0.000 0.963 247 A HN 0.548 nan 8.150 nan 0.000 0.508 248 M N 0.000 119.636 119.600 0.060 0.000 2.572 248 M HA 0.000 4.483 4.480 0.006 0.000 0.227 248 M CA 0.000 55.338 55.300 0.064 0.000 0.988 248 M CB 0.000 32.614 32.600 0.024 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411