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 3hst_1_B DATA FIRST_RESID 0 DATA SEQUENCE SVKVVIEADG GSRGNPGPAG YGAVVWTADH STVLAESKQA IGRATNNVAE DATA SEQUENCE YRGLIAGLDD AVKLGATEAA VLMDSKLVVE QMSGRWKVKH PDLLKLYVQA DATA SEQUENCE QALASQFRRI NYEWVPRARN TYADRLANDA MDAAAQSAA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.602 174.600 0.003 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 0 S CB 0.000 63.204 63.200 0.006 0.000 0.593 1 V N 2.693 122.611 119.914 0.007 0.000 2.567 1 V HA 0.666 4.790 4.120 0.005 0.000 0.298 1 V C -0.582 175.534 176.094 0.037 0.000 1.047 1 V CA -0.514 61.795 62.300 0.015 0.000 0.880 1 V CB 1.545 33.371 31.823 0.005 0.000 1.009 1 V HN 1.120 nan 8.190 nan 0.000 0.429 2 K N 5.016 125.439 120.400 0.038 0.000 2.276 2 K HA 0.702 5.025 4.320 0.005 0.000 0.283 2 K C -0.604 176.030 176.600 0.057 0.000 1.044 2 K CA -0.259 56.057 56.287 0.049 0.000 0.944 2 K CB 1.445 33.964 32.500 0.033 0.000 1.012 2 K HN 0.806 nan 8.250 nan 0.000 0.472 3 V N 0.770 120.729 119.914 0.074 0.000 3.040 3 V HA 0.617 4.740 4.120 0.005 0.000 0.312 3 V C -0.884 175.253 176.094 0.071 0.000 1.115 3 V CA -1.013 61.335 62.300 0.079 0.000 0.998 3 V CB 1.920 33.798 31.823 0.092 0.000 1.042 3 V HN 0.414 nan 8.190 nan 0.000 0.433 4 V N 3.774 123.746 119.914 0.097 0.000 2.472 4 V HA 0.553 4.676 4.120 0.005 0.000 0.290 4 V C -0.092 176.081 176.094 0.132 0.000 1.037 4 V CA -0.319 62.042 62.300 0.102 0.000 0.908 4 V CB 1.367 33.263 31.823 0.121 0.000 0.985 4 V HN 0.772 nan 8.190 nan 0.000 0.454 5 I N 4.118 124.738 120.570 0.085 0.000 2.410 5 I HA 0.459 4.632 4.170 0.005 0.000 0.286 5 I C -0.158 176.017 176.117 0.096 0.000 1.009 5 I CA -0.364 60.983 61.300 0.079 0.000 1.111 5 I CB 1.636 39.652 38.000 0.027 0.000 1.262 5 I HN 0.614 nan 8.210 nan 0.000 0.443 6 E N 5.152 125.437 120.200 0.141 0.000 2.179 6 E HA 0.784 5.137 4.350 0.005 0.000 0.275 6 E C -0.811 175.853 176.600 0.108 0.000 0.945 6 E CA -0.705 55.783 56.400 0.146 0.000 0.792 6 E CB 2.471 32.327 29.700 0.260 0.000 1.125 6 E HN 0.693 nan 8.360 nan 0.000 0.397 7 A N 2.969 125.836 122.820 0.078 0.000 2.515 7 A HA 0.670 4.993 4.320 0.005 0.000 0.298 7 A C -1.452 176.168 177.584 0.060 0.000 1.059 7 A CA -0.602 51.474 52.037 0.066 0.000 0.698 7 A CB 1.961 20.976 19.000 0.025 0.000 1.289 7 A HN 0.614 nan 8.150 nan 0.000 0.404 8 D N -1.118 119.333 120.400 0.086 0.000 2.623 8 D HA 0.699 5.342 4.640 0.005 0.000 0.241 8 D C -0.346 176.029 176.300 0.125 0.000 1.241 8 D CA 0.801 54.850 54.000 0.082 0.000 0.788 8 D CB 2.097 42.945 40.800 0.080 0.000 1.413 8 D HN 1.138 nan 8.370 nan 0.000 0.429 9 G N -0.874 107.992 108.800 0.109 0.000 2.646 9 G HA2 0.710 4.673 3.960 0.005 0.000 0.291 9 G HA3 0.710 4.673 3.960 0.005 0.000 0.291 9 G C -0.946 174.017 174.900 0.105 0.000 1.445 9 G CA -0.166 45.022 45.100 0.146 0.000 0.814 9 G HN 0.710 nan 8.290 nan 0.000 0.495 10 G N -1.141 107.720 108.800 0.103 0.000 2.559 10 G HA2 0.842 4.805 3.960 0.005 0.000 0.291 10 G HA3 0.842 4.805 3.960 0.005 0.000 0.291 10 G C -0.695 174.247 174.900 0.071 0.000 1.424 10 G CA 0.593 45.740 45.100 0.079 0.000 0.786 10 G HN 1.859 nan 8.290 nan 0.000 0.485 11 S N -0.689 115.046 115.700 0.058 0.000 2.627 11 S HA 0.774 5.247 4.470 0.005 0.000 0.283 11 S C -0.959 173.664 174.600 0.038 0.000 1.127 11 S CA -1.016 57.213 58.200 0.048 0.000 0.863 11 S CB 2.272 65.501 63.200 0.048 0.000 1.121 11 S HN 0.618 nan 8.310 nan 0.000 0.479 12 R N 1.040 121.558 120.500 0.030 0.000 2.278 12 R HA 0.551 4.894 4.340 0.005 0.000 0.322 12 R C 0.958 177.272 176.300 0.023 0.000 1.058 12 R CA 0.164 56.279 56.100 0.024 0.000 0.991 12 R CB 0.102 30.414 30.300 0.019 0.000 1.140 12 R HN 1.330 nan 8.270 nan 0.000 0.518 13 G N 2.434 111.248 108.800 0.023 0.000 2.391 13 G HA2 -0.301 3.662 3.960 0.005 0.000 0.204 13 G HA3 -0.301 3.662 3.960 0.005 0.000 0.204 13 G C 0.357 175.270 174.900 0.022 0.000 1.012 13 G CA -0.172 44.940 45.100 0.021 0.000 0.651 13 G HN 0.568 nan 8.290 nan 0.000 0.494 14 N N 1.455 120.172 118.700 0.028 0.000 2.650 14 N HA -0.108 4.635 4.740 0.005 0.000 0.272 14 N C -1.606 173.916 175.510 0.021 0.000 1.058 14 N CA 1.333 54.401 53.050 0.030 0.000 0.765 14 N CB -0.286 38.221 38.487 0.034 0.000 0.902 14 N HN 0.685 nan 8.380 nan 0.000 0.551 15 P HA 0.791 nan 4.420 nan 0.000 0.289 15 P C 0.277 177.591 177.300 0.023 0.000 1.300 15 P CA -0.181 62.934 63.100 0.025 0.000 0.828 15 P CB 1.838 33.551 31.700 0.022 0.000 1.235 16 G N -1.269 107.547 108.800 0.027 0.000 2.321 16 G HA2 0.348 4.312 3.960 0.005 0.000 0.296 16 G HA3 0.348 4.312 3.960 0.005 0.000 0.296 16 G C -3.353 171.563 174.900 0.026 0.000 1.287 16 G CA -0.812 44.302 45.100 0.023 0.000 0.846 16 G HN 0.246 nan 8.290 nan 0.000 0.508 17 P HA 0.395 nan 4.420 nan 0.000 0.260 17 P C -0.088 177.228 177.300 0.025 0.000 1.185 17 P CA 0.811 63.923 63.100 0.020 0.000 0.763 17 P CB 0.906 32.614 31.700 0.013 0.000 0.776 18 A N 3.281 126.119 122.820 0.030 0.000 2.435 18 A HA 0.955 5.278 4.320 0.005 0.000 0.296 18 A C -0.146 177.457 177.584 0.031 0.000 1.147 18 A CA -0.283 51.781 52.037 0.045 0.000 0.775 18 A CB 1.914 20.956 19.000 0.070 0.000 1.340 18 A HN 0.567 nan 8.150 nan 0.000 0.427 19 G N -1.596 107.233 108.800 0.048 0.000 2.623 19 G HA2 0.680 4.643 3.960 0.005 0.000 0.290 19 G HA3 0.680 4.643 3.960 0.005 0.000 0.290 19 G C -1.464 173.494 174.900 0.097 0.000 1.437 19 G CA 0.077 45.178 45.100 0.001 0.000 0.798 19 G HN 1.918 nan 8.290 nan 0.000 0.488 20 Y N -1.863 118.458 120.300 0.034 0.000 2.609 20 Y HA 0.826 5.377 4.550 0.001 0.000 0.336 20 Y C -0.092 175.828 175.900 0.034 0.000 1.129 20 Y CA -0.979 57.144 58.100 0.037 0.000 1.040 20 Y CB 1.548 40.035 38.460 0.044 0.000 1.310 20 Y HN 1.079 nan 8.280 nan 0.000 0.460 21 G N 0.421 109.410 108.800 0.314 0.000 2.612 21 G HA2 0.817 4.780 3.960 0.005 0.000 0.298 21 G HA3 0.817 4.780 3.960 0.005 0.000 0.298 21 G C -1.998 173.042 174.900 0.233 0.000 1.336 21 G CA -0.672 44.558 45.100 0.216 0.000 0.953 21 G HN 1.292 nan 8.290 nan 0.000 0.482 22 A N -0.044 122.877 122.820 0.169 0.000 2.549 22 A HA 0.830 5.153 4.320 0.005 0.000 0.297 22 A C -1.401 176.201 177.584 0.030 0.000 1.061 22 A CA -0.587 51.514 52.037 0.107 0.000 0.690 22 A CB 2.075 21.140 19.000 0.107 0.000 1.287 22 A HN 1.463 nan 8.150 nan 0.000 0.402 23 V N 1.589 121.494 119.914 -0.014 0.000 2.668 23 V HA 0.508 4.631 4.120 0.005 0.000 0.304 23 V C -0.719 175.244 176.094 -0.218 0.000 1.071 23 V CA -0.606 61.577 62.300 -0.195 0.000 0.894 23 V CB 1.738 33.392 31.823 -0.282 0.000 1.008 23 V HN 0.752 nan 8.190 nan 0.000 0.425 24 V N 3.642 123.373 119.914 -0.306 0.000 2.384 24 V HA 0.520 4.643 4.120 0.005 0.000 0.287 24 V C -0.854 175.044 176.094 -0.326 0.000 1.020 24 V CA -0.512 61.679 62.300 -0.182 0.000 0.850 24 V CB 1.491 33.268 31.823 -0.077 0.000 0.987 24 V HN 0.890 nan 8.190 nan 0.000 0.436 25 W N 2.016 123.199 121.300 -0.196 0.000 2.647 25 W HA 0.596 5.260 4.660 0.007 0.000 0.353 25 W C 0.835 177.263 176.519 -0.151 0.000 1.080 25 W CA -0.630 56.557 57.345 -0.262 0.000 1.208 25 W CB 1.377 30.541 29.460 -0.493 0.000 1.396 25 W HN 0.673 nan 8.180 nan 0.000 0.573 26 T N -0.821 113.828 114.554 0.158 0.000 2.855 26 T HA 0.180 4.534 4.350 0.005 0.000 0.322 26 T C 1.181 175.943 174.700 0.103 0.000 1.088 26 T CA 0.225 62.385 62.100 0.100 0.000 1.104 26 T CB 0.854 69.772 68.868 0.084 0.000 0.996 26 T HN 0.626 nan 8.240 nan 0.000 0.549 27 A N 1.907 124.768 122.820 0.069 0.000 1.917 27 A HA -0.163 4.160 4.320 0.005 0.000 0.219 27 A C 1.922 179.538 177.584 0.053 0.000 1.182 27 A CA 1.978 54.048 52.037 0.055 0.000 0.633 27 A CB -1.113 17.909 19.000 0.037 0.000 0.819 27 A HN 1.028 nan 8.150 nan 0.000 0.448 28 D N -3.370 117.061 120.400 0.053 0.000 2.363 28 D HA -0.134 4.509 4.640 0.005 0.000 0.226 28 D C 0.757 177.099 176.300 0.071 0.000 1.020 28 D CA 0.764 54.790 54.000 0.044 0.000 0.892 28 D CB -0.643 40.177 40.800 0.033 0.000 0.900 28 D HN 0.585 nan 8.370 nan 0.000 0.531 29 H N -0.763 118.267 119.070 -0.066 0.000 2.969 29 H HA -0.204 4.355 4.556 0.006 0.000 0.269 29 H C 0.676 175.883 175.328 -0.203 0.000 1.230 29 H CA 0.977 56.856 56.048 -0.281 0.000 1.123 29 H CB -1.327 28.145 29.762 -0.483 0.000 1.289 29 H HN 0.408 nan 8.280 nan 0.000 0.364 30 S N -1.822 113.951 115.700 0.122 0.000 2.486 30 S HA 0.146 4.619 4.470 0.005 0.000 0.220 30 S C 0.849 175.630 174.600 0.301 0.000 1.011 30 S CA 0.738 59.036 58.200 0.164 0.000 0.921 30 S CB 0.990 64.252 63.200 0.103 0.000 0.785 30 S HN 0.295 nan 8.310 nan 0.000 0.517 31 T N 1.970 116.740 114.554 0.360 0.000 2.912 31 T HA 0.554 4.907 4.350 0.005 0.000 0.299 31 T C -1.080 173.618 174.700 -0.003 0.000 1.052 31 T CA -0.576 61.630 62.100 0.176 0.000 0.996 31 T CB 2.032 70.941 68.868 0.069 0.000 1.070 31 T HN 0.335 nan 8.240 nan 0.000 0.465 32 V N 4.495 124.194 119.914 -0.359 0.000 2.368 32 V HA 0.437 4.560 4.120 0.005 0.000 0.266 32 V C 0.587 176.470 176.094 -0.351 0.000 1.045 32 V CA -0.146 61.743 62.300 -0.685 0.000 0.899 32 V CB -0.291 31.008 31.823 -0.874 0.000 1.006 32 V HN 0.910 nan 8.190 nan 0.000 0.470 33 L N 5.460 126.516 121.223 -0.279 0.000 2.240 33 L HA 0.515 4.858 4.340 0.005 0.000 0.211 33 L C 1.168 177.943 176.870 -0.158 0.000 1.106 33 L CA 1.346 56.089 54.840 -0.162 0.000 0.793 33 L CB -0.277 41.721 42.059 -0.101 0.000 0.927 33 L HN 0.932 nan 8.230 nan 0.000 0.446 34 A N -0.403 122.290 122.820 -0.211 0.000 2.511 34 A HA 0.664 4.988 4.320 0.005 0.000 0.293 34 A C -1.433 176.032 177.584 -0.198 0.000 1.098 34 A CA -0.445 51.495 52.037 -0.162 0.000 0.643 34 A CB 1.434 20.378 19.000 -0.094 0.000 1.302 34 A HN 0.067 nan 8.150 nan 0.000 0.446 35 E N -0.701 119.423 120.200 -0.126 0.000 2.409 35 E HA 0.631 4.984 4.350 0.005 0.000 0.280 35 E C -1.316 175.265 176.600 -0.031 0.000 1.079 35 E CA -0.089 56.248 56.400 -0.105 0.000 0.840 35 E CB 1.541 31.143 29.700 -0.163 0.000 1.309 35 E HN 1.650 nan 8.360 nan 0.000 0.447 36 S N 1.452 117.159 115.700 0.010 0.000 2.546 36 S HA 0.582 5.055 4.470 0.005 0.000 0.272 36 S C -1.234 173.384 174.600 0.031 0.000 1.140 36 S CA -0.992 57.238 58.200 0.051 0.000 0.920 36 S CB 1.740 65.039 63.200 0.165 0.000 1.083 36 S HN 0.641 nan 8.310 nan 0.000 0.476 37 K N 1.913 122.280 120.400 -0.055 0.000 2.637 37 K HA 0.420 4.744 4.320 0.005 0.000 0.248 37 K C -1.704 174.751 176.600 -0.241 0.000 0.971 37 K CA -0.230 55.981 56.287 -0.126 0.000 0.858 37 K CB 1.688 34.150 32.500 -0.063 0.000 1.170 37 K HN 0.789 nan 8.250 nan 0.000 0.443 38 Q N 3.018 122.516 119.800 -0.503 0.000 2.321 38 Q HA 0.544 4.887 4.340 0.005 0.000 0.270 38 Q C -1.350 174.411 176.000 -0.398 0.000 1.032 38 Q CA -0.484 55.016 55.803 -0.505 0.000 0.784 38 Q CB 2.143 30.420 28.738 -0.767 0.000 1.264 38 Q HN 0.735 nan 8.270 nan 0.000 0.448 39 A N 4.526 127.227 122.820 -0.199 0.000 2.462 39 A HA 0.525 4.848 4.320 0.005 0.000 0.243 39 A C -0.199 177.339 177.584 -0.075 0.000 1.076 39 A CA -0.253 51.718 52.037 -0.109 0.000 0.773 39 A CB -0.078 18.884 19.000 -0.063 0.000 1.010 39 A HN 0.797 nan 8.150 nan 0.000 0.493 40 I N 0.176 120.734 120.570 -0.019 0.000 2.533 40 I HA 0.630 4.803 4.170 0.005 0.000 0.290 40 I C 0.764 176.896 176.117 0.025 0.000 1.056 40 I CA -0.551 60.764 61.300 0.025 0.000 1.057 40 I CB 1.785 39.835 38.000 0.083 0.000 1.240 40 I HN 0.631 nan 8.210 nan 0.000 0.423 41 G N 5.747 114.561 108.800 0.022 0.000 2.507 41 G HA2 -0.199 3.764 3.960 0.005 0.000 0.221 41 G HA3 -0.199 3.764 3.960 0.005 0.000 0.221 41 G C 0.768 175.682 174.900 0.022 0.000 1.119 41 G CA 0.700 45.810 45.100 0.018 0.000 0.751 41 G HN 0.835 nan 8.290 nan 0.000 0.574 42 R N -1.425 119.093 120.500 0.031 0.000 2.563 42 R HA 0.543 4.886 4.340 0.005 0.000 0.262 42 R C -2.012 174.313 176.300 0.042 0.000 1.128 42 R CA -0.022 56.097 56.100 0.031 0.000 0.969 42 R CB 0.989 31.303 30.300 0.024 0.000 1.251 42 R HN 0.422 nan 8.270 nan 0.000 0.442 43 A N 1.977 124.825 122.820 0.047 0.000 2.594 43 A HA 0.439 4.762 4.320 0.005 0.000 0.296 43 A C -0.575 177.042 177.584 0.055 0.000 1.056 43 A CA -0.470 51.602 52.037 0.059 0.000 0.693 43 A CB 1.365 20.415 19.000 0.083 0.000 1.278 43 A HN 0.790 nan 8.150 nan 0.000 0.408 44 T N -0.263 114.324 114.554 0.055 0.000 2.795 44 T HA 0.154 4.507 4.350 0.005 0.000 0.314 44 T C 1.064 175.808 174.700 0.074 0.000 1.069 44 T CA 0.734 62.867 62.100 0.055 0.000 1.071 44 T CB 0.024 68.922 68.868 0.049 0.000 0.988 44 T HN 0.618 nan 8.240 nan 0.000 0.543 45 N N 1.291 120.033 118.700 0.071 0.000 2.069 45 N HA -0.168 4.576 4.740 0.005 0.000 0.191 45 N C 1.808 177.376 175.510 0.097 0.000 1.031 45 N CA 1.218 54.315 53.050 0.079 0.000 0.852 45 N CB -0.225 38.305 38.487 0.071 0.000 1.018 45 N HN 0.568 nan 8.380 nan 0.000 0.423 46 N N 0.676 119.441 118.700 0.110 0.000 2.223 46 N HA -0.082 4.662 4.740 0.005 0.000 0.185 46 N C 1.766 177.399 175.510 0.206 0.000 1.016 46 N CA 0.609 53.750 53.050 0.152 0.000 0.863 46 N CB -0.315 38.284 38.487 0.186 0.000 0.983 46 N HN 0.097 nan 8.380 nan 0.000 0.429 47 V N 1.682 121.694 119.914 0.164 0.000 2.270 47 V HA -0.152 3.971 4.120 0.005 0.000 0.245 47 V C 2.475 178.664 176.094 0.158 0.000 1.043 47 V CA 1.728 64.124 62.300 0.160 0.000 1.014 47 V CB -0.891 30.995 31.823 0.105 0.000 0.645 47 V HN 0.264 nan 8.190 nan 0.000 0.447 48 A N -0.401 122.504 122.820 0.142 0.000 1.908 48 A HA -0.305 4.018 4.320 0.005 0.000 0.218 48 A C 2.137 179.799 177.584 0.129 0.000 1.181 48 A CA 2.300 54.437 52.037 0.167 0.000 0.627 48 A CB -0.571 18.525 19.000 0.160 0.000 0.818 48 A HN 0.579 nan 8.150 nan 0.000 0.445 49 E N -1.336 118.922 120.200 0.098 0.000 2.058 49 E HA -0.192 4.161 4.350 0.005 0.000 0.194 49 E C 1.708 178.288 176.600 -0.034 0.000 0.997 49 E CA 1.559 57.975 56.400 0.027 0.000 0.801 49 E CB -0.379 29.316 29.700 -0.009 0.000 0.746 49 E HN 0.706 nan 8.360 nan 0.000 0.450 50 Y N 0.370 120.658 120.300 -0.020 0.000 2.200 50 Y HA -0.100 4.453 4.550 0.006 0.000 0.290 50 Y C 2.291 178.111 175.900 -0.133 0.000 1.137 50 Y CA 1.554 59.627 58.100 -0.046 0.000 1.163 50 Y CB -0.002 38.453 38.460 -0.007 0.000 0.988 50 Y HN -0.028 nan 8.280 nan 0.000 0.518 51 R N -0.727 119.765 120.500 -0.015 0.000 2.105 51 R HA -0.156 4.187 4.340 0.005 0.000 0.239 51 R C 2.529 178.284 176.300 -0.907 0.000 1.135 51 R CA 1.100 56.996 56.100 -0.340 0.000 0.967 51 R CB -0.957 29.217 30.300 -0.211 0.000 0.861 51 R HN 0.444 nan 8.270 nan 0.000 0.442 52 G N 1.661 110.076 108.800 -0.641 0.000 2.459 52 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 52 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 52 G C 1.338 176.116 174.900 -0.202 0.000 1.183 52 G CA 0.516 45.387 45.100 -0.381 0.000 0.776 52 G HN 0.197 nan 8.290 nan 0.000 0.552 53 L N 0.782 121.932 121.223 -0.121 0.000 2.043 53 L HA -0.033 4.310 4.340 0.005 0.000 0.212 53 L C 2.686 179.537 176.870 -0.032 0.000 1.075 53 L CA 1.479 56.287 54.840 -0.053 0.000 0.752 53 L CB -0.453 41.572 42.059 -0.057 0.000 0.891 53 L HN 0.308 nan 8.230 nan 0.000 0.432 54 I N -0.609 119.924 120.570 -0.061 0.000 2.179 54 I HA -0.285 3.888 4.170 0.005 0.000 0.242 54 I C 2.613 178.706 176.117 -0.040 0.000 1.088 54 I CA 1.262 62.542 61.300 -0.032 0.000 1.357 54 I CB -0.688 37.292 38.000 -0.034 0.000 1.051 54 I HN 0.343 nan 8.210 nan 0.000 0.409 55 A N 0.909 123.654 122.820 -0.126 0.000 1.917 55 A HA -0.185 4.138 4.320 0.005 0.000 0.219 55 A C 2.436 180.044 177.584 0.039 0.000 1.182 55 A CA 2.091 54.124 52.037 -0.006 0.000 0.633 55 A CB -1.585 17.477 19.000 0.104 0.000 0.819 55 A HN 0.483 nan 8.150 nan 0.000 0.448 56 G N -0.155 108.661 108.800 0.025 0.000 2.459 56 G HA2 -0.225 3.738 3.960 0.005 0.000 0.217 56 G HA3 -0.225 3.738 3.960 0.005 0.000 0.217 56 G C 1.561 176.513 174.900 0.086 0.000 1.183 56 G CA 1.110 46.239 45.100 0.048 0.000 0.776 56 G HN 0.442 nan 8.290 nan 0.000 0.552 57 L N 0.231 121.514 121.223 0.100 0.000 2.083 57 L HA -0.077 4.267 4.340 0.005 0.000 0.209 57 L C 2.545 179.552 176.870 0.227 0.000 1.083 57 L CA 1.591 56.554 54.840 0.205 0.000 0.752 57 L CB -0.338 41.818 42.059 0.162 0.000 0.899 57 L HN 0.271 nan 8.230 nan 0.000 0.433 58 D N -0.261 120.210 120.400 0.118 0.000 2.123 58 D HA -0.185 4.458 4.640 0.005 0.000 0.200 58 D C 1.687 178.018 176.300 0.052 0.000 0.976 58 D CA 1.044 55.088 54.000 0.074 0.000 0.831 58 D CB 0.140 40.971 40.800 0.051 0.000 0.974 58 D HN 0.146 nan 8.370 nan 0.000 0.469 59 D N 0.118 120.550 120.400 0.054 0.000 2.116 59 D HA -0.179 4.465 4.640 0.005 0.000 0.193 59 D C 1.950 178.267 176.300 0.028 0.000 0.998 59 D CA 1.673 55.691 54.000 0.030 0.000 0.836 59 D CB -0.581 40.232 40.800 0.022 0.000 0.951 59 D HN 0.341 nan 8.370 nan 0.000 0.449 60 A N 0.340 123.211 122.820 0.084 0.000 1.897 60 A HA -0.080 4.243 4.320 0.005 0.000 0.215 60 A C 2.526 180.096 177.584 -0.024 0.000 1.181 60 A CA 1.000 53.099 52.037 0.104 0.000 0.620 60 A CB -0.681 18.498 19.000 0.298 0.000 0.821 60 A HN 0.136 nan 8.150 nan 0.000 0.443 61 V N 0.328 120.194 119.914 -0.079 0.000 2.255 61 V HA -0.309 3.814 4.120 0.005 0.000 0.247 61 V C 2.451 178.467 176.094 -0.131 0.000 1.051 61 V CA 2.511 64.673 62.300 -0.231 0.000 1.018 61 V CB -0.717 30.998 31.823 -0.179 0.000 0.641 61 V HN 0.566 nan 8.190 nan 0.000 0.445 62 K N 0.357 120.718 120.400 -0.066 0.000 2.147 62 K HA -0.157 4.166 4.320 0.005 0.000 0.205 62 K C 1.807 178.376 176.600 -0.051 0.000 1.049 62 K CA 1.603 57.860 56.287 -0.050 0.000 0.936 62 K CB -0.351 32.133 32.500 -0.027 0.000 0.722 62 K HN 0.583 nan 8.250 nan 0.000 0.446 63 L N -3.202 117.992 121.223 -0.049 0.000 2.554 63 L HA 0.350 4.693 4.340 0.005 0.000 0.226 63 L C 0.925 177.762 176.870 -0.055 0.000 1.137 63 L CA 0.937 55.749 54.840 -0.045 0.000 0.863 63 L CB 0.021 42.057 42.059 -0.038 0.000 0.985 63 L HN 0.156 nan 8.230 nan 0.000 0.451 64 G N -0.733 108.017 108.800 -0.083 0.000 2.145 64 G HA2 -0.011 3.952 3.960 0.005 0.000 0.176 64 G HA3 -0.011 3.952 3.960 0.005 0.000 0.176 64 G C 0.265 175.102 174.900 -0.105 0.000 1.013 64 G CA -0.213 44.829 45.100 -0.095 0.000 0.689 64 G HN 0.847 nan 8.290 nan 0.000 0.506 65 A N 0.036 122.779 122.820 -0.128 0.000 2.425 65 A HA 0.733 5.056 4.320 0.005 0.000 0.249 65 A C 1.517 179.004 177.584 -0.162 0.000 1.084 65 A CA 1.289 53.280 52.037 -0.076 0.000 0.781 65 A CB 0.442 19.478 19.000 0.061 0.000 1.019 65 A HN 1.511 nan 8.150 nan 0.000 0.490 66 T N -1.030 113.507 114.554 -0.028 0.000 2.990 66 T HA 0.287 4.640 4.350 0.005 0.000 0.250 66 T C 0.338 175.134 174.700 0.160 0.000 1.041 66 T CA 0.641 62.738 62.100 -0.005 0.000 1.010 66 T CB -0.003 68.863 68.868 -0.003 0.000 1.003 66 T HN 0.722 nan 8.240 nan 0.000 0.499 67 E N -0.003 120.330 120.200 0.222 0.000 2.304 67 E HA 0.626 4.979 4.350 0.005 0.000 0.277 67 E C -1.972 174.730 176.600 0.170 0.000 0.898 67 E CA -0.892 55.627 56.400 0.198 0.000 0.764 67 E CB 2.098 31.847 29.700 0.083 0.000 1.216 67 E HN 0.378 nan 8.360 nan 0.000 0.419 68 A N 2.345 125.181 122.820 0.028 0.000 2.455 68 A HA 0.820 5.143 4.320 0.005 0.000 0.300 68 A C -1.351 176.123 177.584 -0.183 0.000 1.040 68 A CA -0.244 51.741 52.037 -0.087 0.000 0.697 68 A CB 1.752 20.601 19.000 -0.250 0.000 1.265 68 A HN 0.562 nan 8.150 nan 0.000 0.407 69 A N 1.613 124.364 122.820 -0.115 0.000 2.288 69 A HA 0.665 4.988 4.320 0.005 0.000 0.320 69 A C -0.604 176.916 177.584 -0.107 0.000 1.217 69 A CA -0.416 51.542 52.037 -0.132 0.000 0.840 69 A CB 0.688 19.647 19.000 -0.068 0.000 1.179 69 A HN 1.173 nan 8.150 nan 0.000 0.504 70 V N 3.789 123.615 119.914 -0.148 0.000 2.435 70 V HA 0.440 4.563 4.120 0.005 0.000 0.290 70 V C -0.832 175.262 176.094 -0.000 0.000 1.030 70 V CA -0.456 61.808 62.300 -0.061 0.000 0.881 70 V CB 1.210 33.011 31.823 -0.037 0.000 0.983 70 V HN 0.707 nan 8.190 nan 0.000 0.445 71 L N 6.458 127.692 121.223 0.018 0.000 2.356 71 L HA 0.732 5.075 4.340 0.005 0.000 0.277 71 L C -0.232 176.634 176.870 -0.008 0.000 0.996 71 L CA -0.211 54.627 54.840 -0.004 0.000 0.822 71 L CB 1.509 43.563 42.059 -0.008 0.000 1.256 71 L HN 0.614 nan 8.230 nan 0.000 0.413 72 M N 1.547 121.121 119.600 -0.043 0.000 2.622 72 M HA 0.350 4.833 4.480 0.005 0.000 0.276 72 M C -0.488 175.731 176.300 -0.133 0.000 1.265 72 M CA -0.636 54.634 55.300 -0.050 0.000 0.850 72 M CB 2.462 35.053 32.600 -0.014 0.000 1.720 72 M HN 0.575 nan 8.290 nan 0.000 0.465 73 D N -1.163 119.185 120.400 -0.086 0.000 2.398 73 D HA 0.074 4.717 4.640 0.005 0.000 0.210 73 D C 0.186 176.654 176.300 0.280 0.000 1.094 73 D CA -0.095 53.852 54.000 -0.089 0.000 0.839 73 D CB 0.459 41.193 40.800 -0.109 0.000 0.963 73 D HN 0.316 nan 8.370 nan 0.000 0.506 74 S N 0.309 116.114 115.700 0.175 0.000 2.405 74 S HA 0.190 4.663 4.470 0.005 0.000 0.291 74 S C 1.093 175.759 174.600 0.109 0.000 1.137 74 S CA -0.643 57.630 58.200 0.123 0.000 1.061 74 S CB 0.827 64.022 63.200 -0.008 0.000 1.001 74 S HN 0.073 nan 8.310 nan 0.000 0.507 75 K N 4.311 124.733 120.400 0.037 0.000 2.057 75 K HA -0.010 4.313 4.320 0.005 0.000 0.206 75 K C 1.846 178.169 176.600 -0.463 0.000 1.050 75 K CA 1.089 57.225 56.287 -0.251 0.000 0.935 75 K CB -0.235 32.025 32.500 -0.399 0.000 0.715 75 K HN 0.621 nan 8.250 nan 0.000 0.439 76 L N 0.462 121.497 121.223 -0.313 0.000 2.017 76 L HA -0.122 4.221 4.340 0.005 0.000 0.208 76 L C 1.837 178.549 176.870 -0.263 0.000 1.073 76 L CA 1.789 56.461 54.840 -0.280 0.000 0.745 76 L CB -1.061 41.051 42.059 0.088 0.000 0.894 76 L HN 0.063 nan 8.230 nan 0.000 0.432 77 V N -0.194 119.555 119.914 -0.275 0.000 2.295 77 V HA -0.256 3.867 4.120 0.005 0.000 0.246 77 V C 2.833 178.717 176.094 -0.350 0.000 1.049 77 V CA 1.619 63.642 62.300 -0.462 0.000 1.024 77 V CB -0.586 30.857 31.823 -0.633 0.000 0.648 77 V HN 0.334 nan 8.190 nan 0.000 0.447 78 V N -0.244 119.515 119.914 -0.258 0.000 2.295 78 V HA -0.209 3.914 4.120 0.005 0.000 0.246 78 V C 2.615 178.560 176.094 -0.249 0.000 1.049 78 V CA 1.876 64.067 62.300 -0.181 0.000 1.024 78 V CB -0.628 31.180 31.823 -0.026 0.000 0.648 78 V HN 0.546 nan 8.190 nan 0.000 0.447 79 E N -0.161 119.782 120.200 -0.428 0.000 2.106 79 E HA -0.211 4.142 4.350 0.005 0.000 0.192 79 E C 2.273 178.698 176.600 -0.292 0.000 0.984 79 E CA 1.176 57.232 56.400 -0.574 0.000 0.806 79 E CB -0.224 28.558 29.700 -1.530 0.000 0.750 79 E HN 0.692 nan 8.360 nan 0.000 0.458 80 Q N -0.312 119.380 119.800 -0.181 0.000 2.016 80 Q HA -0.061 4.282 4.340 0.005 0.000 0.200 80 Q C 2.209 178.269 176.000 0.099 0.000 0.978 80 Q CA 1.055 56.879 55.803 0.036 0.000 0.833 80 Q CB -0.090 28.734 28.738 0.143 0.000 0.895 80 Q HN 0.202 nan 8.270 nan 0.000 0.427 81 M N 0.182 119.759 119.600 -0.038 0.000 2.202 81 M HA -0.117 4.367 4.480 0.005 0.000 0.262 81 M C 1.924 178.077 176.300 -0.244 0.000 1.063 81 M CA 1.325 56.458 55.300 -0.279 0.000 1.097 81 M CB -0.725 31.290 32.600 -0.975 0.000 1.382 81 M HN 0.024 nan 8.290 nan 0.000 0.413 82 S N -0.661 114.972 115.700 -0.111 0.000 2.603 82 S HA 0.237 4.710 4.470 0.005 0.000 0.220 82 S C 1.413 176.067 174.600 0.090 0.000 0.967 82 S CA 0.695 58.940 58.200 0.075 0.000 0.920 82 S CB -0.045 63.194 63.200 0.065 0.000 0.773 82 S HN 0.752 nan 8.310 nan 0.000 0.529 83 G N 2.592 111.447 108.800 0.090 0.000 2.141 83 G HA2 -0.255 3.708 3.960 0.005 0.000 0.242 83 G HA3 -0.255 3.708 3.960 0.005 0.000 0.242 83 G C 0.441 175.404 174.900 0.105 0.000 0.982 83 G CA 0.118 45.285 45.100 0.111 0.000 0.662 83 G HN 0.564 nan 8.290 nan 0.000 0.527 84 R N -1.339 119.226 120.500 0.108 0.000 2.694 84 R HA 0.509 4.852 4.340 0.005 0.000 0.334 84 R C -0.719 175.860 176.300 0.464 0.000 1.143 84 R CA -0.440 55.774 56.100 0.190 0.000 1.073 84 R CB 0.238 30.617 30.300 0.133 0.000 1.366 84 R HN 0.317 nan 8.270 nan 0.000 0.577 85 W N 0.540 121.815 121.300 -0.041 0.000 3.645 85 W HA 0.287 4.950 4.660 0.004 0.000 0.285 85 W C -0.882 175.574 176.519 -0.105 0.000 1.266 85 W CA -1.207 56.101 57.345 -0.062 0.000 1.212 85 W CB 1.268 30.696 29.460 -0.053 0.000 1.306 85 W HN -0.232 nan 8.180 nan 0.000 0.552 86 K N 2.199 122.641 120.400 0.069 0.000 2.263 86 K HA 0.507 4.831 4.320 0.005 0.000 0.272 86 K C -0.678 175.857 176.600 -0.109 0.000 1.033 86 K CA -0.797 55.451 56.287 -0.064 0.000 0.884 86 K CB 1.095 33.547 32.500 -0.079 0.000 1.107 86 K HN 0.337 nan 8.250 nan 0.000 0.460 87 V N 3.824 123.608 119.914 -0.216 0.000 2.479 87 V HA 0.137 4.260 4.120 0.005 0.000 0.281 87 V C 0.534 176.516 176.094 -0.187 0.000 1.031 87 V CA 0.475 62.651 62.300 -0.206 0.000 1.038 87 V CB 0.911 32.536 31.823 -0.330 0.000 0.981 87 V HN 0.722 nan 8.190 nan 0.000 0.478 88 K N 3.555 123.830 120.400 -0.208 0.000 2.225 88 K HA 0.304 4.627 4.320 0.005 0.000 0.204 88 K C 0.478 176.921 176.600 -0.262 0.000 1.047 88 K CA 0.732 56.837 56.287 -0.303 0.000 0.970 88 K CB 0.035 32.228 32.500 -0.511 0.000 0.939 88 K HN 0.935 nan 8.250 nan 0.000 0.472 89 H N 0.116 119.171 119.070 -0.025 0.000 2.511 89 H HA 0.085 4.643 4.556 0.004 0.000 0.346 89 H C -1.874 173.440 175.328 -0.023 0.000 1.128 89 H CA -1.962 54.076 56.048 -0.016 0.000 1.342 89 H CB 1.311 31.073 29.762 0.001 0.000 1.470 89 H HN -0.036 nan 8.280 nan 0.000 0.546 90 P HA -0.145 nan 4.420 nan 0.000 0.220 90 P C 0.886 178.203 177.300 0.028 0.000 1.152 90 P CA 1.019 64.146 63.100 0.046 0.000 0.812 90 P CB 0.320 32.045 31.700 0.041 0.000 0.792 91 D N -0.004 120.421 120.400 0.042 0.000 2.123 91 D HA -0.130 4.513 4.640 0.005 0.000 0.200 91 D C 1.988 178.277 176.300 -0.018 0.000 0.976 91 D CA 1.104 55.114 54.000 0.016 0.000 0.831 91 D CB -1.172 39.641 40.800 0.023 0.000 0.974 91 D HN 0.166 nan 8.370 nan 0.000 0.469 92 L N -0.507 120.716 121.223 0.001 0.000 1.994 92 L HA -0.144 4.199 4.340 0.005 0.000 0.208 92 L C 2.627 179.393 176.870 -0.174 0.000 1.071 92 L CA 0.466 55.249 54.840 -0.095 0.000 0.745 92 L CB -0.524 41.557 42.059 0.037 0.000 0.892 92 L HN 0.064 nan 8.230 nan 0.000 0.431 93 L N 0.524 121.705 121.223 -0.069 0.000 1.987 93 L HA -0.334 4.009 4.340 0.005 0.000 0.230 93 L C 2.581 179.443 176.870 -0.014 0.000 1.089 93 L CA 1.977 56.801 54.840 -0.027 0.000 0.802 93 L CB -0.974 41.079 42.059 -0.011 0.000 0.905 93 L HN 0.190 nan 8.230 nan 0.000 0.441 94 K N -1.008 119.372 120.400 -0.033 0.000 2.071 94 K HA -0.265 4.058 4.320 0.005 0.000 0.217 94 K C 2.025 178.572 176.600 -0.089 0.000 1.054 94 K CA 2.093 58.356 56.287 -0.040 0.000 0.937 94 K CB -0.518 31.963 32.500 -0.032 0.000 0.719 94 K HN 0.333 nan 8.250 nan 0.000 0.454 95 L N -0.674 120.437 121.223 -0.187 0.000 2.056 95 L HA -0.192 4.151 4.340 0.005 0.000 0.207 95 L C 2.527 179.185 176.870 -0.354 0.000 1.078 95 L CA 1.197 55.867 54.840 -0.283 0.000 0.749 95 L CB -0.571 41.234 42.059 -0.424 0.000 0.901 95 L HN 0.231 nan 8.230 nan 0.000 0.433 96 Y N 0.707 120.633 120.300 -0.624 0.000 2.128 96 Y HA -0.256 4.298 4.550 0.007 0.000 0.284 96 Y C 2.400 178.237 175.900 -0.103 0.000 1.154 96 Y CA 1.831 59.727 58.100 -0.341 0.000 1.149 96 Y CB -0.388 37.919 38.460 -0.255 0.000 0.976 96 Y HN -0.160 nan 8.280 nan 0.000 0.505 97 V N 1.016 120.867 119.914 -0.106 0.000 2.343 97 V HA -0.354 3.769 4.120 0.005 0.000 0.247 97 V C 2.453 178.472 176.094 -0.125 0.000 1.051 97 V CA 2.286 64.511 62.300 -0.126 0.000 1.036 97 V CB -0.966 30.861 31.823 0.006 0.000 0.654 97 V HN 0.534 nan 8.190 nan 0.000 0.451 98 Q N 0.063 119.810 119.800 -0.089 0.000 2.061 98 Q HA -0.248 4.095 4.340 0.005 0.000 0.204 98 Q C 2.220 178.194 176.000 -0.044 0.000 0.984 98 Q CA 2.288 58.059 55.803 -0.053 0.000 0.846 98 Q CB -0.302 28.412 28.738 -0.039 0.000 0.902 98 Q HN 0.634 nan 8.270 nan 0.000 0.421 99 A N 0.221 123.006 122.820 -0.058 0.000 1.898 99 A HA -0.181 4.142 4.320 0.005 0.000 0.216 99 A C 2.017 179.565 177.584 -0.059 0.000 1.181 99 A CA 1.238 53.266 52.037 -0.015 0.000 0.620 99 A CB -0.468 18.573 19.000 0.070 0.000 0.819 99 A HN 0.405 nan 8.150 nan 0.000 0.442 100 Q N -0.241 119.438 119.800 -0.201 0.000 2.135 100 Q HA -0.154 4.189 4.340 0.005 0.000 0.204 100 Q C 2.308 178.274 176.000 -0.056 0.000 0.981 100 Q CA 1.736 57.423 55.803 -0.194 0.000 0.856 100 Q CB -0.775 27.743 28.738 -0.366 0.000 0.902 100 Q HN 0.675 nan 8.270 nan 0.000 0.425 101 A N 0.153 122.948 122.820 -0.042 0.000 1.968 101 A HA -0.044 4.279 4.320 0.005 0.000 0.217 101 A C 2.226 179.840 177.584 0.050 0.000 1.169 101 A CA 0.647 52.686 52.037 0.003 0.000 0.638 101 A CB -0.471 18.525 19.000 -0.005 0.000 0.812 101 A HN 0.300 nan 8.150 nan 0.000 0.446 102 L N -0.830 120.437 121.223 0.073 0.000 2.093 102 L HA -0.130 4.213 4.340 0.005 0.000 0.208 102 L C 2.966 180.018 176.870 0.304 0.000 1.085 102 L CA 0.994 55.924 54.840 0.151 0.000 0.755 102 L CB -0.359 41.793 42.059 0.155 0.000 0.904 102 L HN 0.414 nan 8.230 nan 0.000 0.435 103 A N -0.288 122.677 122.820 0.242 0.000 2.066 103 A HA -0.140 4.183 4.320 0.005 0.000 0.218 103 A C 2.430 180.185 177.584 0.285 0.000 1.157 103 A CA 1.392 53.589 52.037 0.267 0.000 0.670 103 A CB -0.485 18.583 19.000 0.113 0.000 0.804 103 A HN 0.501 nan 8.150 nan 0.000 0.453 104 S N -0.539 115.264 115.700 0.172 0.000 2.481 104 S HA -0.159 4.314 4.470 0.005 0.000 0.231 104 S C 1.628 176.301 174.600 0.122 0.000 0.996 104 S CA 1.133 59.405 58.200 0.120 0.000 0.942 104 S CB -0.346 62.892 63.200 0.064 0.000 0.768 104 S HN 0.694 nan 8.310 nan 0.000 0.520 105 Q N -0.204 119.682 119.800 0.142 0.000 2.389 105 Q HA 0.248 4.591 4.340 0.005 0.000 0.204 105 Q C -0.514 175.444 176.000 -0.070 0.000 0.944 105 Q CA 0.273 56.082 55.803 0.009 0.000 0.908 105 Q CB -0.005 28.689 28.738 -0.073 0.000 1.002 105 Q HN 0.609 nan 8.270 nan 0.000 0.493 106 F N 0.041 119.989 119.950 -0.004 0.000 2.399 106 F HA 0.162 4.691 4.527 0.004 0.000 0.342 106 F C 1.577 177.371 175.800 -0.011 0.000 1.106 106 F CA -0.458 57.535 58.000 -0.011 0.000 1.196 106 F CB 0.672 39.660 39.000 -0.020 0.000 1.163 106 F HN -0.126 nan 8.300 nan 0.000 0.547 107 R N 1.587 122.176 120.500 0.149 0.000 2.120 107 R HA -0.002 4.341 4.340 0.005 0.000 0.234 107 R C 0.318 176.672 176.300 0.089 0.000 1.123 107 R CA 1.232 57.386 56.100 0.089 0.000 0.975 107 R CB 0.210 30.540 30.300 0.050 0.000 0.866 107 R HN 0.717 nan 8.270 nan 0.000 0.446 108 R N 0.010 120.577 120.500 0.111 0.000 2.566 108 R HA 0.425 4.768 4.340 0.005 0.000 0.271 108 R C -1.930 174.357 176.300 -0.021 0.000 1.071 108 R CA -0.576 55.546 56.100 0.037 0.000 0.915 108 R CB 1.420 31.732 30.300 0.020 0.000 1.228 108 R HN 0.181 nan 8.270 nan 0.000 0.449 109 I N 3.791 124.280 120.570 -0.134 0.000 2.827 109 I HA 0.445 4.618 4.170 0.005 0.000 0.298 109 I C -1.783 174.076 176.117 -0.430 0.000 1.235 109 I CA -0.697 60.392 61.300 -0.353 0.000 1.021 109 I CB 2.321 40.004 38.000 -0.529 0.000 1.259 109 I HN 0.897 nan 8.210 nan 0.000 0.427 110 N N 4.445 122.812 118.700 -0.555 0.000 2.329 110 N HA 0.454 5.197 4.740 0.005 0.000 0.282 110 N C -2.151 172.956 175.510 -0.672 0.000 1.198 110 N CA -0.764 51.964 53.050 -0.537 0.000 0.790 110 N CB 1.997 40.355 38.487 -0.213 0.000 1.579 110 N HN 0.323 nan 8.380 nan 0.000 0.475 111 Y N -0.447 119.822 120.300 -0.052 0.000 2.350 111 Y HA 0.441 4.993 4.550 0.003 0.000 0.338 111 Y C -0.344 175.543 175.900 -0.021 0.000 0.961 111 Y CA -0.722 57.350 58.100 -0.048 0.000 1.100 111 Y CB 1.926 40.355 38.460 -0.052 0.000 1.179 111 Y HN 0.566 nan 8.280 nan 0.000 0.454 112 E N 2.805 123.073 120.200 0.114 0.000 2.263 112 E HA 0.176 4.529 4.350 0.005 0.000 0.268 112 E C -1.755 174.909 176.600 0.106 0.000 0.884 112 E CA -0.922 55.536 56.400 0.096 0.000 0.766 112 E CB 1.449 31.172 29.700 0.039 0.000 1.196 112 E HN 0.731 nan 8.360 nan 0.000 0.416 113 W N 6.024 127.306 121.300 -0.031 0.000 2.253 113 W HA 0.357 5.019 4.660 0.004 0.000 0.322 113 W C -0.826 175.676 176.519 -0.027 0.000 1.342 113 W CA -0.024 57.296 57.345 -0.043 0.000 1.218 113 W CB 0.618 30.038 29.460 -0.068 0.000 1.205 113 W HN 0.259 nan 8.180 nan 0.000 0.551 114 V N 4.674 123.979 119.914 -1.014 0.000 2.925 114 V HA 0.664 4.787 4.120 0.005 0.000 0.311 114 V C -2.630 172.494 176.094 -1.617 0.000 1.104 114 V CA -3.219 58.453 62.300 -1.046 0.000 0.954 114 V CB 1.563 33.093 31.823 -0.489 0.000 1.022 114 V HN 0.492 nan 8.190 nan 0.000 0.427 115 P HA 0.269 nan 4.420 nan 0.000 0.269 115 P C 0.599 177.663 177.300 -0.394 0.000 1.215 115 P CA -0.112 62.554 63.100 -0.724 0.000 0.780 115 P CB 0.580 32.104 31.700 -0.294 0.000 0.898 116 R N 2.802 123.192 120.500 -0.184 0.000 2.117 116 R HA -0.222 4.121 4.340 0.005 0.000 0.243 116 R C 1.842 178.087 176.300 -0.091 0.000 1.143 116 R CA 2.087 58.128 56.100 -0.098 0.000 0.968 116 R CB -0.944 29.349 30.300 -0.011 0.000 0.863 116 R HN 0.555 nan 8.270 nan 0.000 0.444 117 A N 0.469 123.236 122.820 -0.089 0.000 2.178 117 A HA -0.092 4.231 4.320 0.005 0.000 0.218 117 A C 1.138 178.661 177.584 -0.102 0.000 1.157 117 A CA 1.066 53.056 52.037 -0.078 0.000 0.689 117 A CB -0.129 18.835 19.000 -0.060 0.000 0.787 117 A HN 0.351 nan 8.150 nan 0.000 0.465 118 R N -0.809 119.608 120.500 -0.139 0.000 2.767 118 R HA 0.251 4.594 4.340 0.005 0.000 0.377 118 R C 0.134 176.373 176.300 -0.102 0.000 1.151 118 R CA -0.065 55.954 56.100 -0.135 0.000 1.046 118 R CB -0.091 30.109 30.300 -0.168 0.000 1.404 118 R HN 0.233 nan 8.270 nan 0.000 0.580 119 N N -0.314 118.350 118.700 -0.060 0.000 2.184 119 N HA -0.054 4.690 4.740 0.005 0.000 0.234 119 N C 0.920 176.473 175.510 0.071 0.000 1.282 119 N CA 0.250 53.312 53.050 0.019 0.000 0.877 119 N CB 0.632 39.103 38.487 -0.028 0.000 1.184 119 N HN 0.166 nan 8.380 nan 0.000 0.510 120 T N -1.813 112.742 114.554 0.002 0.000 2.795 120 T HA -0.251 4.103 4.350 0.005 0.000 0.266 120 T C 1.438 176.109 174.700 -0.049 0.000 1.056 120 T CA 1.321 63.387 62.100 -0.057 0.000 1.141 120 T CB -0.556 68.181 68.868 -0.218 0.000 0.840 120 T HN 0.210 nan 8.240 nan 0.000 0.493 121 Y N 1.360 121.748 120.300 0.146 0.000 2.337 121 Y HA 0.445 4.998 4.550 0.005 0.000 0.293 121 Y C 2.879 178.848 175.900 0.115 0.000 1.123 121 Y CA 0.313 58.516 58.100 0.171 0.000 1.201 121 Y CB -0.537 38.117 38.460 0.324 0.000 1.011 121 Y HN 0.350 nan 8.280 nan 0.000 0.545 122 A N -0.731 122.261 122.820 0.287 0.000 1.984 122 A HA -0.082 4.241 4.320 0.005 0.000 0.214 122 A C 1.786 179.445 177.584 0.124 0.000 1.173 122 A CA 1.304 53.450 52.037 0.183 0.000 0.673 122 A CB -0.470 18.628 19.000 0.163 0.000 0.830 122 A HN 0.321 nan 8.150 nan 0.000 0.453 123 D N 0.115 120.574 120.400 0.098 0.000 2.097 123 D HA -0.190 4.453 4.640 0.005 0.000 0.195 123 D C 2.093 178.423 176.300 0.050 0.000 0.989 123 D CA 1.392 55.428 54.000 0.059 0.000 0.827 123 D CB -0.105 40.714 40.800 0.031 0.000 0.966 123 D HN 0.242 nan 8.370 nan 0.000 0.456 124 R N -0.121 120.407 120.500 0.046 0.000 2.091 124 R HA -0.092 4.251 4.340 0.005 0.000 0.238 124 R C 2.116 178.439 176.300 0.038 0.000 1.136 124 R CA 1.037 57.157 56.100 0.033 0.000 0.959 124 R CB -0.936 29.381 30.300 0.028 0.000 0.856 124 R HN 0.201 nan 8.270 nan 0.000 0.437 125 L N 0.098 121.355 121.223 0.057 0.000 2.027 125 L HA 0.109 4.452 4.340 0.005 0.000 0.206 125 L C 2.365 179.250 176.870 0.025 0.000 1.074 125 L CA 2.105 56.969 54.840 0.040 0.000 0.745 125 L CB -1.453 40.642 42.059 0.060 0.000 0.898 125 L HN 0.331 nan 8.230 nan 0.000 0.433 126 A N -0.418 122.432 122.820 0.051 0.000 1.883 126 A HA -0.278 4.045 4.320 0.005 0.000 0.217 126 A C 2.178 179.780 177.584 0.030 0.000 1.186 126 A CA 2.281 54.349 52.037 0.052 0.000 0.624 126 A CB -0.961 18.090 19.000 0.085 0.000 0.822 126 A HN 0.594 nan 8.150 nan 0.000 0.444 127 N N -0.415 118.303 118.700 0.030 0.000 2.120 127 N HA -0.158 4.585 4.740 0.005 0.000 0.188 127 N C 1.083 176.600 175.510 0.010 0.000 1.024 127 N CA 1.312 54.375 53.050 0.022 0.000 0.852 127 N CB -0.192 38.307 38.487 0.020 0.000 1.003 127 N HN 0.414 nan 8.380 nan 0.000 0.424 128 D N 0.403 120.807 120.400 0.005 0.000 2.178 128 D HA -0.033 4.610 4.640 0.005 0.000 0.202 128 D C 1.823 178.115 176.300 -0.015 0.000 0.974 128 D CA 0.581 54.579 54.000 -0.003 0.000 0.841 128 D CB -0.225 40.573 40.800 -0.003 0.000 0.953 128 D HN 0.265 nan 8.370 nan 0.000 0.478 129 A N 0.467 123.272 122.820 -0.025 0.000 1.872 129 A HA -0.111 4.212 4.320 0.005 0.000 0.214 129 A C 2.251 179.817 177.584 -0.031 0.000 1.187 129 A CA 1.022 53.030 52.037 -0.049 0.000 0.614 129 A CB -0.525 18.417 19.000 -0.097 0.000 0.826 129 A HN 0.101 nan 8.150 nan 0.000 0.442 130 M N -0.324 119.270 119.600 -0.011 0.000 2.073 130 M HA -0.233 4.251 4.480 0.005 0.000 0.258 130 M C 1.710 178.011 176.300 0.002 0.000 1.070 130 M CA 2.030 57.332 55.300 0.004 0.000 1.103 130 M CB -0.667 31.943 32.600 0.017 0.000 1.321 130 M HN 0.346 nan 8.290 nan 0.000 0.405 131 D N 0.328 120.728 120.400 0.001 0.000 2.116 131 D HA -0.158 4.485 4.640 0.005 0.000 0.193 131 D C 1.907 178.205 176.300 -0.004 0.000 0.998 131 D CA 1.896 55.896 54.000 0.001 0.000 0.836 131 D CB -0.282 40.518 40.800 0.000 0.000 0.951 131 D HN 0.412 nan 8.370 nan 0.000 0.449 132 A N 0.537 123.352 122.820 -0.010 0.000 1.969 132 A HA 0.075 4.398 4.320 0.005 0.000 0.218 132 A C 2.249 179.827 177.584 -0.011 0.000 1.169 132 A CA 1.881 53.911 52.037 -0.012 0.000 0.635 132 A CB -0.474 18.515 19.000 -0.019 0.000 0.810 132 A HN 0.236 nan 8.150 nan 0.000 0.445 133 A N -0.180 122.634 122.820 -0.011 0.000 1.929 133 A HA 0.290 4.613 4.320 0.005 0.000 0.216 133 A C 2.433 180.017 177.584 -0.000 0.000 1.176 133 A CA 1.713 53.746 52.037 -0.007 0.000 0.628 133 A CB -0.841 18.155 19.000 -0.006 0.000 0.816 133 A HN 0.849 nan 8.150 nan 0.000 0.444 134 A N -0.793 122.028 122.820 0.002 0.000 1.825 134 A HA -0.165 4.159 4.320 0.005 0.000 0.214 134 A C 2.097 179.683 177.584 0.003 0.000 1.206 134 A CA 1.987 54.026 52.037 0.005 0.000 0.609 134 A CB -0.864 18.140 19.000 0.007 0.000 0.851 134 A HN 0.467 nan 8.150 nan 0.000 0.445 135 Q N 0.337 120.138 119.800 0.001 0.000 2.182 135 Q HA -0.235 4.108 4.340 0.005 0.000 0.213 135 Q C 2.149 178.149 176.000 -0.000 0.000 1.000 135 Q CA 2.765 58.568 55.803 0.001 0.000 0.889 135 Q CB -0.411 28.326 28.738 -0.001 0.000 0.932 135 Q HN 0.749 nan 8.270 nan 0.000 0.415 136 S N -1.638 114.062 115.700 -0.001 0.000 2.562 136 S HA 0.165 4.638 4.470 0.005 0.000 0.221 136 S C 1.493 176.093 174.600 0.000 0.000 0.975 136 S CA 0.438 58.637 58.200 -0.002 0.000 0.918 136 S CB 0.033 63.230 63.200 -0.004 0.000 0.772 136 S HN 0.427 nan 8.310 nan 0.000 0.531 137 A N 0.819 123.640 122.820 0.002 0.000 2.278 137 A HA 0.714 5.037 4.320 0.005 0.000 0.212 137 A C 1.189 178.775 177.584 0.003 0.000 1.213 137 A CA 0.510 52.549 52.037 0.003 0.000 0.840 137 A CB -1.315 17.688 19.000 0.005 0.000 0.866 137 A HN 1.595 nan 8.150 nan 0.000 0.489 138 A N 0.000 122.821 122.820 0.002 0.000 2.254 138 A HA 0.000 4.323 4.320 0.005 0.000 0.244 138 A CA 0.000 52.038 52.037 0.002 0.000 0.836 138 A CB 0.000 19.001 19.000 0.002 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486