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 1vf5_1_D DATA FIRST_RESID 12 DATA SEQUENCE DMGRRQFMNL LAFGTVTGVA LGALYPLVKY FIPPSGGAVG GGTTAKDKLG DATA SEQUENCE NNVKVSKFLE SHNAGDRVLV QGLKGDPTYI VVESKEAIRD YGINAVCTHL DATA SEQUENCE GcVVPWNAAE NKFKCPcHGS QYDETGRVIR GPAPLSLALC HATVQDDNIV DATA SEQUENCE LTPWTETDFR TGEKPWWV 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.285 176.300 -0.025 0.000 2.045 12 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 12 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 13 M N 2.696 122.283 119.600 -0.022 0.000 3.588 13 M HA 0.373 4.853 4.480 -0.000 0.000 0.197 13 M C 1.368 177.642 176.300 -0.043 0.000 1.623 13 M CA 0.148 55.434 55.300 -0.023 0.000 1.718 13 M CB -0.543 32.050 32.600 -0.012 0.000 1.187 13 M HN 0.147 nan 8.290 nan 0.000 0.541 14 G N 0.735 109.500 108.800 -0.058 0.000 2.707 14 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.192 14 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.192 14 G C 0.535 175.347 174.900 -0.148 0.000 1.471 14 G CA -0.111 44.930 45.100 -0.097 0.000 0.865 14 G HN 0.615 nan 8.290 nan 0.000 0.529 15 R N -0.164 120.236 120.500 -0.166 0.000 3.251 15 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 15 R C 0.076 176.013 176.300 -0.606 0.000 0.949 15 R CA 0.865 56.830 56.100 -0.225 0.000 0.645 15 R CB -1.545 28.716 30.300 -0.066 0.000 1.065 15 R HN 0.593 nan 8.270 nan 0.000 0.452 16 R N 0.686 120.718 120.500 -0.781 0.000 2.635 16 R HA 0.037 4.377 4.340 -0.000 0.000 0.393 16 R C 0.013 175.790 176.300 -0.871 0.000 1.070 16 R CA 0.165 55.474 56.100 -1.318 0.000 1.118 16 R CB 0.637 30.598 30.300 -0.566 0.000 1.341 16 R HN 0.574 nan 8.270 nan 0.000 0.628 17 Q N 0.351 119.769 119.800 -0.637 0.000 2.380 17 Q HA 0.125 4.465 4.340 -0.000 0.000 0.254 17 Q C -0.126 175.911 176.000 0.063 0.000 0.927 17 Q CA 0.350 56.039 55.803 -0.189 0.000 0.950 17 Q CB -0.610 28.094 28.738 -0.057 0.000 1.206 17 Q HN 0.408 nan 8.270 nan 0.000 0.414 18 F N -0.005 119.942 119.950 -0.005 0.000 2.727 18 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 18 F C 1.726 177.518 175.800 -0.012 0.000 1.097 18 F CA -0.559 57.442 58.000 0.001 0.000 1.330 18 F CB 0.213 39.214 39.000 0.003 0.000 1.084 18 F HN 0.315 nan 8.300 nan 0.000 0.578 19 M N 0.167 119.817 119.600 0.083 0.000 2.447 19 M HA 0.057 4.537 4.480 -0.000 0.000 0.266 19 M C 1.645 177.920 176.300 -0.041 0.000 1.120 19 M CA 1.248 56.555 55.300 0.011 0.000 1.166 19 M CB -0.664 31.910 32.600 -0.043 0.000 1.349 19 M HN -0.016 nan 8.290 nan 0.000 0.463 20 N N 2.440 121.084 118.700 -0.094 0.000 2.580 20 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 20 N C 0.914 176.341 175.510 -0.139 0.000 1.075 20 N CA 1.333 54.220 53.050 -0.272 0.000 0.921 20 N CB -1.271 37.007 38.487 -0.348 0.000 0.950 20 N HN 0.635 nan 8.380 nan 0.000 0.449 21 L N -0.348 120.885 121.223 0.017 0.000 2.713 21 L HA 0.188 4.528 4.340 -0.000 0.000 0.245 21 L C 1.557 178.448 176.870 0.035 0.000 1.169 21 L CA 0.162 55.047 54.840 0.076 0.000 0.962 21 L CB -0.451 41.657 42.059 0.082 0.000 1.161 21 L HN 0.387 nan 8.230 nan 0.000 0.427 22 L N -3.217 117.991 121.223 -0.025 0.000 2.860 22 L HA 0.379 4.719 4.340 -0.000 0.000 0.251 22 L C 2.262 179.089 176.870 -0.072 0.000 1.041 22 L CA 0.729 55.550 54.840 -0.032 0.000 0.985 22 L CB -0.135 41.903 42.059 -0.035 0.000 1.656 22 L HN -0.051 nan 8.230 nan 0.000 0.526 23 A N 1.003 123.706 122.820 -0.194 0.000 1.845 23 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 23 A C 1.742 179.236 177.584 -0.150 0.000 1.195 23 A CA 1.959 53.836 52.037 -0.265 0.000 0.616 23 A CB -1.051 17.629 19.000 -0.533 0.000 0.832 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 F N 0.704 120.664 119.950 0.017 0.000 2.604 24 F HA 0.104 4.631 4.527 0.000 0.000 0.298 24 F C 2.398 178.207 175.800 0.016 0.000 1.131 24 F CA 0.014 58.024 58.000 0.016 0.000 1.457 24 F CB -1.207 37.804 39.000 0.019 0.000 1.095 24 F HN 0.250 nan 8.300 nan 0.000 0.574 25 G N 0.050 108.931 108.800 0.135 0.000 2.424 25 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 25 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 25 G C 1.796 176.736 174.900 0.067 0.000 1.202 25 G CA 1.349 46.502 45.100 0.088 0.000 0.793 25 G HN 0.380 nan 8.290 nan 0.000 0.534 26 T N -0.954 113.626 114.554 0.043 0.000 2.962 26 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 26 T C 2.245 176.975 174.700 0.050 0.000 1.088 26 T CA 1.276 63.396 62.100 0.034 0.000 1.127 26 T CB -0.205 68.671 68.868 0.013 0.000 0.883 26 T HN -0.012 nan 8.240 nan 0.000 0.493 27 V N 2.027 121.990 119.914 0.081 0.000 2.229 27 V HA -0.171 3.949 4.120 -0.000 0.000 0.243 27 V C 3.067 179.211 176.094 0.083 0.000 1.042 27 V CA 2.447 64.806 62.300 0.098 0.000 1.000 27 V CB -1.265 30.661 31.823 0.173 0.000 0.637 27 V HN 0.536 nan 8.190 nan 0.000 0.446 28 T N 0.244 114.855 114.554 0.094 0.000 2.760 28 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 28 T C 1.785 176.517 174.700 0.053 0.000 1.047 28 T CA 1.509 63.649 62.100 0.068 0.000 1.139 28 T CB -0.698 68.211 68.868 0.068 0.000 0.855 28 T HN 0.667 nan 8.240 nan 0.000 0.471 29 G N 0.932 109.762 108.800 0.050 0.000 2.459 29 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 29 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 29 G C 1.690 176.612 174.900 0.035 0.000 1.183 29 G CA 0.965 46.086 45.100 0.036 0.000 0.776 29 G HN 0.456 nan 8.290 nan 0.000 0.552 30 V N 1.653 121.590 119.914 0.039 0.000 2.343 30 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 30 V C 3.351 179.471 176.094 0.043 0.000 1.051 30 V CA 1.993 64.316 62.300 0.038 0.000 1.036 30 V CB -0.955 30.890 31.823 0.037 0.000 0.654 30 V HN 0.503 nan 8.190 nan 0.000 0.451 31 A N 0.137 122.985 122.820 0.046 0.000 1.873 31 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 31 A C 2.195 179.812 177.584 0.055 0.000 1.193 31 A CA 2.306 54.371 52.037 0.046 0.000 0.629 31 A CB -0.639 18.386 19.000 0.043 0.000 0.826 31 A HN 0.528 nan 8.150 nan 0.000 0.447 32 L N -0.836 120.421 121.223 0.057 0.000 2.056 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 32 L C 2.862 179.789 176.870 0.094 0.000 1.078 32 L CA 0.954 55.838 54.840 0.073 0.000 0.749 32 L CB -0.957 41.136 42.059 0.055 0.000 0.901 32 L HN 0.465 nan 8.230 nan 0.000 0.433 33 G N 0.036 108.877 108.800 0.068 0.000 2.476 33 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 33 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 33 G C 1.718 176.686 174.900 0.112 0.000 1.164 33 G CA 0.920 46.065 45.100 0.074 0.000 0.768 33 G HN 0.472 nan 8.290 nan 0.000 0.560 34 A N -0.225 122.645 122.820 0.083 0.000 2.066 34 A HA 0.265 4.585 4.320 -0.000 0.000 0.218 34 A C 2.227 179.858 177.584 0.078 0.000 1.157 34 A CA 1.387 53.467 52.037 0.071 0.000 0.670 34 A CB -0.180 18.847 19.000 0.044 0.000 0.804 34 A HN 0.459 nan 8.150 nan 0.000 0.453 35 L N -1.932 119.351 121.223 0.100 0.000 2.307 35 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 35 L C 2.001 178.951 176.870 0.134 0.000 1.099 35 L CA 1.394 56.294 54.840 0.100 0.000 0.816 35 L CB -0.912 41.203 42.059 0.093 0.000 0.952 35 L HN 0.473 nan 8.230 nan 0.000 0.455 36 Y N 2.605 122.931 120.300 0.043 0.000 2.053 36 Y HA -0.141 4.409 4.550 -0.000 0.000 0.277 36 Y C -0.633 175.303 175.900 0.059 0.000 1.159 36 Y CA 2.367 60.497 58.100 0.049 0.000 1.125 36 Y CB -1.866 36.616 38.460 0.038 0.000 0.969 36 Y HN 0.261 nan 8.280 nan 0.000 0.492 37 P HA -0.189 nan 4.420 nan 0.000 0.218 37 P C 1.880 179.114 177.300 -0.111 0.000 1.149 37 P CA 1.378 64.365 63.100 -0.190 0.000 0.817 37 P CB -0.154 31.537 31.700 -0.014 0.000 0.785 38 L N 0.140 121.330 121.223 -0.054 0.000 2.093 38 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 38 L C 2.429 179.347 176.870 0.081 0.000 1.085 38 L CA 1.615 56.424 54.840 -0.051 0.000 0.755 38 L CB -1.332 40.723 42.059 -0.007 0.000 0.904 38 L HN -0.213 nan 8.230 nan 0.000 0.435 39 V N -0.457 119.510 119.914 0.087 0.000 2.453 39 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 39 V C 2.648 178.791 176.094 0.081 0.000 1.048 39 V CA 1.306 63.700 62.300 0.156 0.000 1.049 39 V CB -0.711 31.159 31.823 0.079 0.000 0.672 39 V HN 0.352 nan 8.190 nan 0.000 0.457 40 K N -0.241 120.087 120.400 -0.120 0.000 2.026 40 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 40 K C 2.076 178.650 176.600 -0.043 0.000 1.048 40 K CA 1.863 58.055 56.287 -0.160 0.000 0.929 40 K CB -0.831 31.451 32.500 -0.362 0.000 0.713 40 K HN 0.611 nan 8.250 nan 0.000 0.439 41 Y N 0.704 120.895 120.300 -0.182 0.000 2.102 41 Y HA -0.278 4.272 4.550 -0.000 0.000 0.280 41 Y C 2.046 177.821 175.900 -0.207 0.000 1.178 41 Y CA 1.792 59.753 58.100 -0.233 0.000 1.146 41 Y CB -0.536 37.706 38.460 -0.363 0.000 0.968 41 Y HN -0.032 nan 8.280 nan 0.000 0.504 42 F N -0.268 119.797 119.950 0.191 0.000 2.365 42 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 42 F C 0.579 176.369 175.800 -0.017 0.000 1.090 42 F CA -0.017 58.042 58.000 0.098 0.000 1.408 42 F CB -0.090 38.982 39.000 0.120 0.000 1.060 42 F HN -0.068 nan 8.300 nan 0.000 0.534 43 I N 3.239 123.884 120.570 0.126 0.000 2.347 43 I HA 0.071 4.241 4.170 -0.000 0.000 0.294 43 I C -1.624 174.482 176.117 -0.018 0.000 1.090 43 I CA -2.900 58.431 61.300 0.051 0.000 1.314 43 I CB -0.395 37.620 38.000 0.026 0.000 1.423 43 I HN -0.181 nan 8.210 nan 0.000 0.503 44 P HA 0.055 nan 4.420 nan 0.000 0.269 44 P C -2.475 174.791 177.300 -0.057 0.000 1.205 44 P CA -0.761 62.306 63.100 -0.054 0.000 0.780 44 P CB -0.466 31.221 31.700 -0.021 0.000 0.858 45 P HA 0.049 nan 4.420 nan 0.000 0.271 45 P C 0.861 178.144 177.300 -0.028 0.000 1.218 45 P CA -0.063 63.005 63.100 -0.054 0.000 0.780 45 P CB 0.431 32.093 31.700 -0.064 0.000 0.901 46 S N 0.831 116.521 115.700 -0.016 0.000 2.612 46 S HA 0.418 4.888 4.470 -0.000 0.000 0.193 46 S C 1.200 175.802 174.600 0.003 0.000 0.898 46 S CA 0.866 59.065 58.200 -0.003 0.000 0.872 46 S CB -0.488 62.715 63.200 0.005 0.000 0.843 46 S HN 0.501 nan 8.310 nan 0.000 0.611 47 G N -0.681 108.122 108.800 0.005 0.000 4.314 47 G HA2 0.452 4.412 3.960 -0.000 0.000 0.166 47 G HA3 0.452 4.412 3.960 -0.000 0.000 0.166 47 G C 0.970 175.875 174.900 0.007 0.000 1.213 47 G CA 0.637 45.742 45.100 0.008 0.000 1.027 47 G HN 1.606 nan 8.290 nan 0.000 0.352 48 G N 0.701 109.507 108.800 0.009 0.000 4.886 48 G HA2 0.019 3.979 3.960 -0.000 0.000 0.305 48 G HA3 0.019 3.979 3.960 -0.000 0.000 0.305 48 G C 1.667 176.571 174.900 0.007 0.000 1.483 48 G CA 2.202 47.306 45.100 0.007 0.000 1.029 48 G HN 1.797 nan 8.290 nan 0.000 0.746 49 A N -0.139 122.684 122.820 0.005 0.000 2.178 49 A HA 0.618 4.938 4.320 -0.000 0.000 0.211 49 A C 1.424 179.012 177.584 0.007 0.000 1.157 49 A CA 1.628 53.667 52.037 0.004 0.000 0.780 49 A CB -0.128 18.872 19.000 0.001 0.000 0.828 49 A HN 2.184 nan 8.150 nan 0.000 0.476 50 V N -1.301 118.621 119.914 0.013 0.000 4.056 50 V HA 0.006 4.126 4.120 -0.000 0.000 0.459 50 V C 0.345 176.451 176.094 0.020 0.000 0.682 50 V CA 0.677 62.990 62.300 0.022 0.000 1.872 50 V CB -1.733 30.109 31.823 0.032 0.000 2.268 50 V HN 1.287 nan 8.190 nan 0.000 0.494 51 G N 3.097 111.908 108.800 0.018 0.000 2.755 51 G HA2 0.718 4.678 3.960 -0.000 0.000 0.297 51 G HA3 0.718 4.678 3.960 -0.000 0.000 0.297 51 G C -0.311 174.597 174.900 0.013 0.000 1.441 51 G CA -0.021 45.088 45.100 0.015 0.000 0.964 51 G HN 1.346 nan 8.290 nan 0.000 0.540 52 G N 0.001 108.808 108.800 0.012 0.000 2.468 52 G HA2 0.578 4.538 3.960 -0.000 0.000 0.320 52 G HA3 0.578 4.538 3.960 -0.000 0.000 0.320 52 G C 0.465 175.367 174.900 0.004 0.000 1.137 52 G CA 0.099 45.204 45.100 0.008 0.000 0.984 52 G HN 0.978 nan 8.290 nan 0.000 0.462 53 G N 2.255 111.057 108.800 0.002 0.000 2.439 53 G HA2 0.401 4.361 3.960 -0.000 0.000 0.298 53 G HA3 0.401 4.361 3.960 -0.000 0.000 0.298 53 G C 0.415 175.316 174.900 0.001 0.000 1.044 53 G CA -0.045 45.056 45.100 0.002 0.000 1.168 53 G HN 0.520 nan 8.290 nan 0.000 0.433 54 T N 1.809 116.365 114.554 0.003 0.000 2.869 54 T HA 0.397 4.747 4.350 -0.000 0.000 0.295 54 T C 0.921 175.624 174.700 0.005 0.000 0.987 54 T CA 0.096 62.198 62.100 0.004 0.000 1.109 54 T CB 1.025 69.897 68.868 0.007 0.000 0.932 54 T HN 0.631 nan 8.240 nan 0.000 0.518 55 T N 0.088 114.645 114.554 0.004 0.000 3.042 55 T HA 0.586 4.936 4.350 -0.000 0.000 0.356 55 T C 0.390 175.095 174.700 0.010 0.000 1.233 55 T CA -0.966 61.137 62.100 0.006 0.000 1.038 55 T CB 0.304 69.173 68.868 0.003 0.000 1.089 55 T HN 0.724 nan 8.240 nan 0.000 0.531 56 A N 4.189 127.018 122.820 0.016 0.000 2.522 56 A HA 0.131 4.451 4.320 -0.000 0.000 0.275 56 A C 0.449 178.049 177.584 0.028 0.000 1.058 56 A CA 0.464 52.517 52.037 0.026 0.000 0.880 56 A CB -0.451 18.568 19.000 0.032 0.000 0.946 56 A HN 0.834 nan 8.150 nan 0.000 0.526 57 K N 2.358 122.772 120.400 0.024 0.000 2.221 57 K HA 0.407 4.727 4.320 -0.000 0.000 0.258 57 K C -0.914 175.702 176.600 0.027 0.000 0.944 57 K CA -0.678 55.620 56.287 0.018 0.000 0.823 57 K CB 1.741 34.239 32.500 -0.003 0.000 1.113 57 K HN 0.761 nan 8.250 nan 0.000 0.431 58 D N 0.889 121.313 120.400 0.040 0.000 2.272 58 D HA 0.094 4.734 4.640 -0.000 0.000 0.247 58 D C 0.686 176.983 176.300 -0.006 0.000 0.990 58 D CA -0.584 53.449 54.000 0.054 0.000 0.931 58 D CB 1.225 42.109 40.800 0.139 0.000 1.195 58 D HN 0.453 nan 8.370 nan 0.000 0.477 59 K N 1.104 121.466 120.400 -0.063 0.000 2.515 59 K HA 0.017 4.337 4.320 -0.000 0.000 0.196 59 K C 0.876 177.464 176.600 -0.020 0.000 1.038 59 K CA 1.105 57.347 56.287 -0.076 0.000 0.967 59 K CB -0.104 32.313 32.500 -0.138 0.000 0.780 59 K HN 0.383 nan 8.250 nan 0.000 0.483 60 L N -0.574 120.663 121.223 0.024 0.000 2.766 60 L HA 0.372 4.712 4.340 -0.000 0.000 0.242 60 L C 0.882 177.776 176.870 0.039 0.000 1.136 60 L CA 0.106 54.972 54.840 0.044 0.000 0.933 60 L CB 0.696 42.806 42.059 0.085 0.000 1.241 60 L HN 0.459 nan 8.230 nan 0.000 0.522 61 G N 1.537 110.358 108.800 0.035 0.000 2.141 61 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 61 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 61 G C -0.130 174.790 174.900 0.033 0.000 0.984 61 G CA 0.318 45.434 45.100 0.027 0.000 0.660 61 G HN 0.604 nan 8.290 nan 0.000 0.525 62 N N -0.319 118.412 118.700 0.051 0.000 2.405 62 N HA 0.461 5.201 4.740 -0.000 0.000 0.285 62 N C -0.072 175.474 175.510 0.058 0.000 1.262 62 N CA -0.330 52.747 53.050 0.045 0.000 0.773 62 N CB 0.723 39.231 38.487 0.036 0.000 1.490 62 N HN 0.148 nan 8.380 nan 0.000 0.486 63 N N 0.545 119.268 118.700 0.038 0.000 2.219 63 N HA -0.080 4.660 4.740 -0.000 0.000 0.263 63 N C -0.750 174.792 175.510 0.053 0.000 1.269 63 N CA 0.236 53.309 53.050 0.037 0.000 0.831 63 N CB 0.224 38.720 38.487 0.015 0.000 1.059 63 N HN 0.474 nan 8.380 nan 0.000 0.475 64 V N 1.005 120.967 119.914 0.080 0.000 2.398 64 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 64 V C -0.015 176.117 176.094 0.063 0.000 1.026 64 V CA -0.854 61.522 62.300 0.126 0.000 0.868 64 V CB 1.149 33.116 31.823 0.241 0.000 0.982 64 V HN 0.570 nan 8.190 nan 0.000 0.443 65 K N 2.832 123.231 120.400 -0.000 0.000 2.375 65 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 65 K C 0.555 177.152 176.600 -0.006 0.000 0.942 65 K CA -0.794 55.487 56.287 -0.011 0.000 0.806 65 K CB 2.718 35.190 32.500 -0.046 0.000 1.227 65 K HN 0.494 nan 8.250 nan 0.000 0.430 66 V N 1.095 121.022 119.914 0.021 0.000 2.244 66 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 66 V C 2.089 178.198 176.094 0.025 0.000 1.038 66 V CA 2.519 64.842 62.300 0.039 0.000 1.026 66 V CB -0.584 31.257 31.823 0.030 0.000 0.660 66 V HN 1.014 nan 8.190 nan 0.000 0.472 67 S N -1.185 114.513 115.700 -0.003 0.000 2.407 67 S HA -0.298 4.172 4.470 -0.000 0.000 0.235 67 S C 1.830 176.401 174.600 -0.048 0.000 1.036 67 S CA 2.184 60.376 58.200 -0.014 0.000 1.013 67 S CB -0.316 62.869 63.200 -0.026 0.000 0.820 67 S HN 0.570 nan 8.310 nan 0.000 0.476 68 K N 0.957 121.292 120.400 -0.108 0.000 1.970 68 K HA -0.015 4.305 4.320 -0.000 0.000 0.225 68 K C 1.502 177.968 176.600 -0.223 0.000 1.045 68 K CA 1.938 58.078 56.287 -0.244 0.000 1.002 68 K CB -1.031 31.207 32.500 -0.436 0.000 0.743 68 K HN 0.353 nan 8.250 nan 0.000 0.445 69 F N 0.362 120.292 119.950 -0.033 0.000 2.604 69 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 69 F C 1.799 177.551 175.800 -0.080 0.000 1.131 69 F CA 0.313 58.274 58.000 -0.066 0.000 1.457 69 F CB -0.328 38.671 39.000 -0.001 0.000 1.095 69 F HN -0.004 nan 8.300 nan 0.000 0.574 70 L N -0.497 120.831 121.223 0.174 0.000 2.558 70 L HA -0.023 4.317 4.340 -0.000 0.000 0.225 70 L C 1.984 178.950 176.870 0.159 0.000 1.128 70 L CA 0.561 55.552 54.840 0.252 0.000 0.868 70 L CB 0.013 42.176 42.059 0.173 0.000 1.006 70 L HN 0.091 nan 8.230 nan 0.000 0.454 71 E N -0.965 119.229 120.200 -0.010 0.000 2.251 71 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 71 E C 1.872 178.426 176.600 -0.077 0.000 0.964 71 E CA 0.767 57.151 56.400 -0.026 0.000 0.868 71 E CB 0.314 29.993 29.700 -0.035 0.000 0.828 71 E HN 0.370 nan 8.360 nan 0.000 0.481 72 S N -0.162 115.426 115.700 -0.186 0.000 2.650 72 S HA 0.013 4.483 4.470 -0.000 0.000 0.219 72 S C 0.171 174.668 174.600 -0.171 0.000 0.960 72 S CA -0.430 57.676 58.200 -0.156 0.000 0.925 72 S CB -0.368 62.754 63.200 -0.130 0.000 0.775 72 S HN 0.199 nan 8.310 nan 0.000 0.525 73 H N 3.351 122.414 119.070 -0.012 0.000 3.289 73 H HA 0.262 4.818 4.556 -0.000 0.000 0.248 73 H C 0.478 175.780 175.328 -0.045 0.000 1.175 73 H CA 0.075 56.094 56.048 -0.048 0.000 1.496 73 H CB -0.298 29.427 29.762 -0.060 0.000 1.571 73 H HN 0.479 nan 8.280 nan 0.000 0.495 74 N N 1.420 120.148 118.700 0.046 0.000 2.681 74 N HA 0.227 4.967 4.740 -0.000 0.000 0.311 74 N C -0.204 175.325 175.510 0.031 0.000 1.303 74 N CA -0.653 52.417 53.050 0.033 0.000 0.926 74 N CB 1.153 39.656 38.487 0.026 0.000 1.136 74 N HN 0.453 nan 8.380 nan 0.000 0.592 75 A N -0.390 122.457 122.820 0.046 0.000 2.729 75 A HA 0.362 4.682 4.320 -0.000 0.000 0.291 75 A C 0.915 178.567 177.584 0.115 0.000 1.574 75 A CA 0.746 52.825 52.037 0.069 0.000 1.194 75 A CB -1.698 17.349 19.000 0.078 0.000 1.047 75 A HN 0.941 nan 8.150 nan 0.000 0.578 76 G N 1.856 110.670 108.800 0.023 0.000 2.181 76 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.152 76 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.152 76 G C -0.351 174.068 174.900 -0.802 0.000 1.026 76 G CA -0.023 44.968 45.100 -0.181 0.000 0.699 76 G HN 0.924 nan 8.290 nan 0.000 0.497 77 D N 0.546 120.697 120.400 -0.414 0.000 2.325 77 D HA 0.501 5.141 4.640 -0.000 0.000 0.251 77 D C 0.439 176.487 176.300 -0.419 0.000 1.196 77 D CA -0.099 53.728 54.000 -0.287 0.000 0.866 77 D CB 0.396 41.277 40.800 0.135 0.000 1.101 77 D HN 0.152 nan 8.370 nan 0.000 0.476 78 R N 3.838 124.054 120.500 -0.472 0.000 2.625 78 R HA 0.294 4.634 4.340 -0.000 0.000 0.286 78 R C -1.092 175.277 176.300 0.114 0.000 1.406 78 R CA -0.726 55.189 56.100 -0.309 0.000 1.052 78 R CB 0.970 30.785 30.300 -0.810 0.000 1.203 78 R HN 0.331 nan 8.270 nan 0.000 0.502 79 V N 0.261 120.254 119.914 0.131 0.000 2.709 79 V HA 0.641 4.761 4.120 -0.000 0.000 0.308 79 V C -0.033 176.007 176.094 -0.090 0.000 1.062 79 V CA -1.136 61.161 62.300 -0.004 0.000 0.901 79 V CB 2.491 34.201 31.823 -0.188 0.000 1.003 79 V HN 0.406 nan 8.190 nan 0.000 0.425 80 L N 4.070 125.183 121.223 -0.183 0.000 2.375 80 L HA 0.789 5.129 4.340 -0.000 0.000 0.271 80 L C 0.050 176.766 176.870 -0.257 0.000 1.107 80 L CA -0.455 54.237 54.840 -0.246 0.000 0.806 80 L CB 1.510 43.387 42.059 -0.303 0.000 1.146 80 L HN 0.608 nan 8.230 nan 0.000 0.447 81 V N -0.251 119.551 119.914 -0.187 0.000 3.165 81 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 81 V C -0.201 175.851 176.094 -0.072 0.000 1.281 81 V CA -0.938 61.291 62.300 -0.118 0.000 1.056 81 V CB 1.546 33.340 31.823 -0.050 0.000 1.178 81 V HN 0.597 nan 8.190 nan 0.000 0.475 82 Q N 1.680 121.465 119.800 -0.025 0.000 2.301 82 Q HA 0.269 4.609 4.340 -0.000 0.000 0.262 82 Q C 0.085 176.065 176.000 -0.033 0.000 1.168 82 Q CA 0.363 56.152 55.803 -0.023 0.000 0.908 82 Q CB 0.224 28.962 28.738 0.000 0.000 1.348 82 Q HN 0.917 nan 8.270 nan 0.000 0.441 83 G N 2.390 111.156 108.800 -0.056 0.000 2.613 83 G HA2 0.388 4.348 3.960 -0.000 0.000 0.303 83 G HA3 0.388 4.348 3.960 -0.000 0.000 0.303 83 G C -0.700 174.171 174.900 -0.048 0.000 1.312 83 G CA -0.856 44.208 45.100 -0.061 0.000 1.036 83 G HN 0.660 nan 8.290 nan 0.000 0.513 84 L N 0.281 121.474 121.223 -0.050 0.000 2.559 84 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 84 L C 0.640 177.490 176.870 -0.033 0.000 1.205 84 L CA -0.266 54.555 54.840 -0.032 0.000 0.907 84 L CB 0.182 42.222 42.059 -0.032 0.000 1.153 84 L HN 0.597 nan 8.230 nan 0.000 0.490 85 K N 5.797 126.189 120.400 -0.013 0.000 4.573 85 K HA -0.242 4.078 4.320 -0.000 0.000 0.252 85 K C 1.045 177.633 176.600 -0.019 0.000 0.700 85 K CA 0.497 56.778 56.287 -0.009 0.000 0.698 85 K CB -1.376 31.128 32.500 0.008 0.000 2.185 85 K HN 1.077 nan 8.250 nan 0.000 0.369 86 G N 1.024 109.803 108.800 -0.034 0.000 2.956 86 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.210 86 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.210 86 G C -0.441 174.418 174.900 -0.069 0.000 1.316 86 G CA -0.099 44.975 45.100 -0.042 0.000 0.819 86 G HN 0.526 nan 8.290 nan 0.000 0.544 87 D N 4.733 125.086 120.400 -0.077 0.000 2.363 87 D HA 0.428 5.068 4.640 -0.000 0.000 0.263 87 D C -1.849 174.364 176.300 -0.145 0.000 1.258 87 D CA -0.654 53.273 54.000 -0.122 0.000 0.907 87 D CB 1.224 41.946 40.800 -0.131 0.000 1.107 87 D HN 0.334 nan 8.370 nan 0.000 0.495 88 P HA 0.036 nan 4.420 nan 0.000 0.276 88 P C -0.241 176.895 177.300 -0.273 0.000 1.235 88 P CA -0.405 62.559 63.100 -0.226 0.000 0.772 88 P CB 0.631 32.169 31.700 -0.271 0.000 0.871 89 T N 1.319 115.751 114.554 -0.203 0.000 2.744 89 T HA 0.351 4.701 4.350 -0.000 0.000 0.291 89 T C -0.159 174.466 174.700 -0.125 0.000 0.957 89 T CA -0.493 61.519 62.100 -0.147 0.000 1.002 89 T CB -0.095 68.732 68.868 -0.069 0.000 0.919 89 T HN 0.144 nan 8.240 nan 0.000 0.468 90 Y N 2.393 122.630 120.300 -0.105 0.000 2.301 90 Y HA 0.504 5.054 4.550 -0.000 0.000 0.328 90 Y C 0.725 176.583 175.900 -0.070 0.000 1.242 90 Y CA -1.276 56.767 58.100 -0.095 0.000 1.323 90 Y CB 0.782 39.190 38.460 -0.088 0.000 1.266 90 Y HN 0.577 nan 8.280 nan 0.000 0.527 91 I N 3.754 124.406 120.570 0.137 0.000 2.378 91 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 91 I C -1.019 174.996 176.117 -0.170 0.000 0.992 91 I CA -0.798 60.539 61.300 0.061 0.000 1.154 91 I CB 1.030 39.161 38.000 0.218 0.000 1.315 91 I HN 0.234 nan 8.210 nan 0.000 0.448 92 V N 5.234 124.877 119.914 -0.452 0.000 3.114 92 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 92 V C -0.683 174.975 176.094 -0.726 0.000 1.168 92 V CA -0.851 61.012 62.300 -0.730 0.000 1.015 92 V CB 2.464 34.071 31.823 -0.360 0.000 1.050 92 V HN 0.458 nan 8.190 nan 0.000 0.433 93 V N 0.943 120.497 119.914 -0.600 0.000 3.049 93 V HA 0.564 4.684 4.120 -0.000 0.000 0.309 93 V C -0.581 175.383 176.094 -0.218 0.000 1.148 93 V CA -0.393 61.718 62.300 -0.316 0.000 0.990 93 V CB 2.318 34.056 31.823 -0.142 0.000 1.039 93 V HN 1.179 nan 8.190 nan 0.000 0.430 94 E N 1.971 122.067 120.200 -0.172 0.000 2.849 94 E HA 0.251 4.601 4.350 -0.000 0.000 0.257 94 E C 1.019 177.586 176.600 -0.055 0.000 1.306 94 E CA 0.201 56.527 56.400 -0.122 0.000 1.058 94 E CB 0.692 30.324 29.700 -0.114 0.000 1.249 94 E HN 0.440 nan 8.360 nan 0.000 0.638 95 S N -0.344 115.339 115.700 -0.029 0.000 2.356 95 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 95 S C 1.572 176.169 174.600 -0.006 0.000 1.032 95 S CA 1.819 60.015 58.200 -0.006 0.000 1.005 95 S CB -0.295 62.908 63.200 0.005 0.000 0.867 95 S HN 0.476 nan 8.310 nan 0.000 0.449 96 K N 1.661 122.054 120.400 -0.012 0.000 2.555 96 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 96 K C 0.057 176.651 176.600 -0.011 0.000 1.032 96 K CA 0.599 56.881 56.287 -0.009 0.000 1.004 96 K CB -0.866 31.627 32.500 -0.011 0.000 0.804 96 K HN 0.468 nan 8.250 nan 0.000 0.496 97 E N -0.866 119.325 120.200 -0.015 0.000 2.252 97 E HA -0.251 4.099 4.350 -0.000 0.000 0.218 97 E C -0.893 175.696 176.600 -0.018 0.000 1.253 97 E CA 0.477 56.871 56.400 -0.010 0.000 0.705 97 E CB -1.660 28.047 29.700 0.011 0.000 1.172 97 E HN 0.501 nan 8.360 nan 0.000 0.369 98 A N 0.691 123.487 122.820 -0.040 0.000 2.294 98 A HA 0.648 4.968 4.320 -0.000 0.000 0.330 98 A C 0.415 177.963 177.584 -0.061 0.000 1.133 98 A CA -0.460 51.553 52.037 -0.040 0.000 0.836 98 A CB 0.419 19.394 19.000 -0.042 0.000 1.190 98 A HN 0.382 nan 8.150 nan 0.000 0.492 99 I N -0.142 120.401 120.570 -0.045 0.000 3.076 99 I HA 0.059 4.229 4.170 -0.000 0.000 0.287 99 I C 0.770 176.833 176.117 -0.089 0.000 1.204 99 I CA -0.074 61.196 61.300 -0.051 0.000 1.370 99 I CB -0.420 37.567 38.000 -0.021 0.000 1.444 99 I HN 0.378 nan 8.210 nan 0.000 0.549 100 R N 4.780 125.189 120.500 -0.152 0.000 2.473 100 R HA -0.023 4.317 4.340 -0.000 0.000 0.315 100 R C -0.005 176.198 176.300 -0.162 0.000 0.972 100 R CA 0.310 56.266 56.100 -0.240 0.000 1.047 100 R CB -0.075 29.993 30.300 -0.386 0.000 0.932 100 R HN 0.632 nan 8.270 nan 0.000 0.411 101 D N 3.227 123.551 120.400 -0.127 0.000 2.355 101 D HA -0.052 4.588 4.640 -0.000 0.000 0.253 101 D C -0.654 175.747 176.300 0.168 0.000 1.187 101 D CA 0.920 54.920 54.000 -0.000 0.000 0.900 101 D CB -0.237 40.538 40.800 -0.041 0.000 0.915 101 D HN 0.425 nan 8.370 nan 0.000 0.516 102 Y N -2.910 117.439 120.300 0.082 0.000 2.482 102 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 102 Y C -0.526 175.410 175.900 0.060 0.000 1.091 102 Y CA -2.336 55.838 58.100 0.123 0.000 1.027 102 Y CB 0.818 39.378 38.460 0.166 0.000 1.306 102 Y HN -0.206 nan 8.280 nan 0.000 0.446 103 G N 4.254 113.252 108.800 0.328 0.000 2.782 103 G HA2 0.571 4.531 3.960 -0.000 0.000 0.280 103 G HA3 0.571 4.531 3.960 -0.000 0.000 0.280 103 G C -1.509 173.458 174.900 0.111 0.000 1.526 103 G CA -0.747 44.469 45.100 0.194 0.000 1.083 103 G HN 0.723 nan 8.290 nan 0.000 0.552 104 I N 1.970 122.598 120.570 0.097 0.000 2.474 104 I HA 0.168 4.338 4.170 -0.000 0.000 0.287 104 I C -0.218 175.870 176.117 -0.049 0.000 1.048 104 I CA -0.865 60.383 61.300 -0.086 0.000 1.383 104 I CB 1.167 39.031 38.000 -0.227 0.000 1.412 104 I HN 0.284 nan 8.210 nan 0.000 0.531 105 N N 5.856 124.394 118.700 -0.269 0.000 2.415 105 N HA 0.227 4.967 4.740 -0.000 0.000 0.246 105 N C -0.055 175.238 175.510 -0.361 0.000 1.078 105 N CA -0.310 52.563 53.050 -0.296 0.000 0.942 105 N CB 1.606 39.907 38.487 -0.310 0.000 1.140 105 N HN 0.687 nan 8.380 nan 0.000 0.501 106 A N 2.638 125.232 122.820 -0.377 0.000 3.052 106 A HA 0.098 4.418 4.320 -0.000 0.000 0.285 106 A C 0.349 177.731 177.584 -0.338 0.000 1.928 106 A CA -0.134 51.675 52.037 -0.379 0.000 1.453 106 A CB -0.760 18.027 19.000 -0.354 0.000 0.970 106 A HN 0.426 nan 8.150 nan 0.000 0.603 107 V N 2.944 122.644 119.914 -0.357 0.000 2.205 107 V HA 0.052 4.172 4.120 -0.000 0.000 0.263 107 V C 0.441 176.439 176.094 -0.160 0.000 1.138 107 V CA -0.613 61.546 62.300 -0.235 0.000 1.059 107 V CB -0.175 31.513 31.823 -0.224 0.000 1.232 107 V HN 0.928 nan 8.190 nan 0.000 0.469 108 C N 0.726 119.959 119.300 -0.113 0.000 2.345 108 C HA 0.319 4.779 4.460 -0.000 0.000 0.349 108 C C 1.852 176.911 174.990 0.115 0.000 1.130 108 C CA -0.080 58.981 59.018 0.071 0.000 1.574 108 C CB -1.363 26.497 27.740 0.200 0.000 2.108 108 C HN 0.804 nan 8.230 nan 0.000 0.516 109 T N -1.403 113.216 114.554 0.108 0.000 3.440 109 T HA -0.140 4.210 4.350 -0.000 0.000 0.260 109 T C 1.220 175.996 174.700 0.127 0.000 1.188 109 T CA 1.128 63.284 62.100 0.093 0.000 1.020 109 T CB -0.872 68.052 68.868 0.093 0.000 0.963 109 T HN 0.923 nan 8.240 nan 0.000 0.556 110 H N 0.794 119.893 119.070 0.049 0.000 2.780 110 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 110 H C 0.952 176.256 175.328 -0.040 0.000 1.020 110 H CA 1.054 57.115 56.048 0.022 0.000 1.110 110 H CB -0.160 29.644 29.762 0.069 0.000 1.504 110 H HN 0.360 nan 8.280 nan 0.000 0.728 111 L N 0.294 121.301 121.223 -0.360 0.000 3.110 111 L HA 0.248 4.588 4.340 -0.000 0.000 0.266 111 L C 0.941 177.741 176.870 -0.115 0.000 1.257 111 L CA 1.062 55.628 54.840 -0.457 0.000 1.038 111 L CB 0.658 42.063 42.059 -1.091 0.000 1.395 111 L HN 0.868 nan 8.230 nan 0.000 0.566 112 G N -1.560 107.236 108.800 -0.007 0.000 2.194 112 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 112 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 112 G C 0.523 175.454 174.900 0.051 0.000 0.987 112 G CA 0.025 45.140 45.100 0.025 0.000 0.635 112 G HN 0.370 nan 8.290 nan 0.000 0.520 113 c N 0.494 119.157 118.600 0.106 0.000 2.422 113 c HA 0.668 5.238 4.570 -0.000 0.000 0.364 113 c C 1.252 175.354 174.090 0.019 0.000 1.251 113 c CA -0.654 55.714 56.329 0.065 0.000 2.441 113 c CB 1.406 43.964 42.510 0.080 0.000 2.393 113 c HN 0.385 nan 8.230 nan 0.000 0.606 114 V N 2.762 122.664 119.914 -0.021 0.000 2.432 114 V HA 0.129 4.249 4.120 -0.000 0.000 0.271 114 V C 0.202 176.266 176.094 -0.049 0.000 1.046 114 V CA -0.128 62.125 62.300 -0.079 0.000 0.945 114 V CB 0.992 32.743 31.823 -0.120 0.000 0.992 114 V HN 0.687 nan 8.190 nan 0.000 0.471 115 V N 9.209 129.059 119.914 -0.106 0.000 2.509 115 V HA 0.068 4.188 4.120 -0.000 0.000 0.297 115 V C -1.584 174.555 176.094 0.075 0.000 1.014 115 V CA -0.642 61.600 62.300 -0.096 0.000 1.127 115 V CB 0.282 31.846 31.823 -0.431 0.000 0.925 115 V HN 0.781 nan 8.190 nan 0.000 0.480 116 P HA 0.104 nan 4.420 nan 0.000 0.293 116 P C -0.476 177.103 177.300 0.465 0.000 1.300 116 P CA -0.590 62.685 63.100 0.292 0.000 0.792 116 P CB 0.930 32.736 31.700 0.177 0.000 0.925 117 W N 5.328 126.882 121.300 0.423 0.000 1.975 117 W HA 0.161 4.821 4.660 -0.000 0.000 0.359 117 W C -0.609 175.985 176.519 0.124 0.000 1.363 117 W CA 0.380 57.968 57.345 0.405 0.000 1.376 117 W CB 0.143 29.693 29.460 0.151 0.000 1.231 117 W HN 0.337 nan 8.180 nan 0.000 0.641 118 N N 1.825 119.656 118.700 -1.449 0.000 2.443 118 N HA 0.461 5.201 4.740 -0.000 0.000 0.269 118 N C 0.410 174.797 175.510 -1.871 0.000 0.985 118 N CA -0.080 52.270 53.050 -1.167 0.000 0.921 118 N CB 1.844 39.844 38.487 -0.811 0.000 1.195 118 N HN 0.506 nan 8.380 nan 0.000 0.492 119 A N 1.764 124.031 122.820 -0.921 0.000 2.066 119 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 119 A C 1.744 179.102 177.584 -0.377 0.000 1.157 119 A CA 1.533 53.254 52.037 -0.526 0.000 0.670 119 A CB -0.229 18.754 19.000 -0.028 0.000 0.804 119 A HN 0.680 nan 8.150 nan 0.000 0.453 120 A N -0.368 122.217 122.820 -0.391 0.000 1.909 120 A HA 0.131 4.451 4.320 -0.000 0.000 0.210 120 A C 1.852 179.281 177.584 -0.259 0.000 1.273 120 A CA 0.970 52.863 52.037 -0.240 0.000 0.654 120 A CB -0.264 18.634 19.000 -0.170 0.000 0.945 120 A HN 0.430 nan 8.150 nan 0.000 0.471 121 E N -0.751 119.249 120.200 -0.333 0.000 2.107 121 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 121 E C 0.040 176.443 176.600 -0.328 0.000 0.982 121 E CA 0.641 56.873 56.400 -0.280 0.000 0.809 121 E CB -0.059 29.483 29.700 -0.263 0.000 0.756 121 E HN 0.622 nan 8.360 nan 0.000 0.459 122 N N -0.340 117.988 118.700 -0.619 0.000 2.984 122 N HA -0.150 4.590 4.740 -0.000 0.000 0.227 122 N C -0.237 174.951 175.510 -0.537 0.000 0.903 122 N CA 0.616 53.361 53.050 -0.508 0.000 0.995 122 N CB -0.488 38.024 38.487 0.042 0.000 1.065 122 N HN 0.085 nan 8.380 nan 0.000 0.585 123 K N -0.176 119.839 120.400 -0.642 0.000 2.760 123 K HA 0.539 4.859 4.320 -0.000 0.000 0.285 123 K C -0.397 175.724 176.600 -0.797 0.000 1.016 123 K CA -0.061 55.872 56.287 -0.590 0.000 1.087 123 K CB 0.340 32.685 32.500 -0.258 0.000 1.427 123 K HN -0.084 nan 8.250 nan 0.000 0.524 124 F N 0.961 120.932 119.950 0.034 0.000 2.553 124 F HA 0.341 4.868 4.527 -0.000 0.000 0.335 124 F C -0.224 175.682 175.800 0.177 0.000 1.148 124 F CA -0.768 57.285 58.000 0.089 0.000 0.963 124 F CB 1.386 40.466 39.000 0.134 0.000 1.217 124 F HN -0.015 nan 8.300 nan 0.000 0.441 125 K N 2.814 123.337 120.400 0.205 0.000 2.464 125 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 125 K C -0.915 175.780 176.600 0.158 0.000 1.000 125 K CA -0.489 55.890 56.287 0.153 0.000 0.951 125 K CB 1.635 34.152 32.500 0.029 0.000 1.183 125 K HN 0.639 nan 8.250 nan 0.000 0.445 126 C N 5.029 124.462 119.300 0.221 0.000 2.651 126 C HA 0.064 4.524 4.460 -0.000 0.000 0.410 126 C C -0.298 174.747 174.990 0.091 0.000 1.372 126 C CA -1.234 57.889 59.018 0.175 0.000 1.707 126 C CB 0.048 27.938 27.740 0.251 0.000 2.501 126 C HN 0.694 nan 8.230 nan 0.000 0.598 127 P HA 0.010 nan 4.420 nan 0.000 0.220 127 P C 1.582 178.839 177.300 -0.071 0.000 1.154 127 P CA 1.066 64.164 63.100 -0.003 0.000 0.830 127 P CB -0.055 31.642 31.700 -0.005 0.000 0.803 128 c N -0.281 118.231 118.600 -0.147 0.000 2.375 128 c HA -0.143 4.427 4.570 -0.000 0.000 0.274 128 c C 1.881 175.529 174.090 -0.736 0.000 1.190 128 c CA 1.722 57.762 56.329 -0.481 0.000 1.775 128 c CB -2.140 40.020 42.510 -0.583 0.000 2.067 128 c HN 0.443 nan 8.230 nan 0.000 0.463 129 H N -2.576 116.576 119.070 0.137 0.000 3.124 129 H HA 0.367 4.923 4.556 -0.000 0.000 0.250 129 H C 1.064 176.463 175.328 0.118 0.000 1.184 129 H CA 0.553 56.705 56.048 0.173 0.000 1.013 129 H CB -0.138 29.833 29.762 0.348 0.000 1.891 129 H HN 0.358 nan 8.280 nan 0.000 0.687 130 G N 1.043 109.915 108.800 0.120 0.000 2.204 130 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 130 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 130 G C -0.212 174.684 174.900 -0.007 0.000 1.062 130 G CA 0.203 45.333 45.100 0.049 0.000 0.798 130 G HN 0.306 nan 8.290 nan 0.000 0.496 131 S N 0.135 115.848 115.700 0.022 0.000 2.457 131 S HA 0.576 5.046 4.470 -0.000 0.000 0.289 131 S C 0.259 174.838 174.600 -0.036 0.000 1.163 131 S CA -0.442 57.722 58.200 -0.060 0.000 1.078 131 S CB 1.342 64.583 63.200 0.068 0.000 0.987 131 S HN 0.530 nan 8.310 nan 0.000 0.482 132 Q N 1.999 121.645 119.800 -0.257 0.000 2.309 132 Q HA 0.612 4.952 4.340 -0.000 0.000 0.264 132 Q C -1.366 174.371 176.000 -0.437 0.000 1.008 132 Q CA -0.610 55.090 55.803 -0.172 0.000 0.853 132 Q CB 1.608 30.273 28.738 -0.122 0.000 1.314 132 Q HN 0.644 nan 8.270 nan 0.000 0.448 133 Y N -0.706 119.652 120.300 0.097 0.000 2.805 133 Y HA 0.378 4.928 4.550 -0.000 0.000 0.323 133 Y C -0.049 175.895 175.900 0.073 0.000 1.279 133 Y CA -0.953 57.249 58.100 0.171 0.000 1.103 133 Y CB 1.294 40.002 38.460 0.413 0.000 1.324 133 Y HN 0.617 nan 8.280 nan 0.000 0.498 134 D N -0.374 120.182 120.400 0.259 0.000 2.577 134 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 134 D C 0.929 177.087 176.300 -0.237 0.000 1.181 134 D CA -0.058 53.943 54.000 0.000 0.000 1.083 134 D CB 0.892 41.716 40.800 0.040 0.000 1.198 134 D HN 0.545 nan 8.370 nan 0.000 0.626 135 E N -1.117 119.012 120.200 -0.119 0.000 2.122 135 E HA 0.027 4.377 4.350 -0.000 0.000 0.190 135 E C 0.883 177.537 176.600 0.090 0.000 0.977 135 E CA 1.365 57.720 56.400 -0.075 0.000 0.820 135 E CB -0.193 29.549 29.700 0.071 0.000 0.770 135 E HN 0.315 nan 8.360 nan 0.000 0.462 136 T N -0.697 113.881 114.554 0.040 0.000 3.186 136 T HA 0.402 4.752 4.350 -0.000 0.000 0.257 136 T C 0.820 175.443 174.700 -0.127 0.000 1.029 136 T CA 0.306 62.222 62.100 -0.307 0.000 0.916 136 T CB 0.411 69.081 68.868 -0.329 0.000 1.041 136 T HN 0.358 nan 8.240 nan 0.000 0.562 137 G N 2.860 111.870 108.800 0.351 0.000 2.176 137 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 137 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 137 G C 0.176 175.252 174.900 0.293 0.000 0.986 137 G CA -0.844 44.394 45.100 0.230 0.000 0.643 137 G HN 0.482 nan 8.290 nan 0.000 0.522 138 R N 1.079 121.729 120.500 0.250 0.000 2.402 138 R HA 0.401 4.741 4.340 -0.000 0.000 0.331 138 R C 0.839 177.267 176.300 0.214 0.000 1.040 138 R CA 0.178 56.397 56.100 0.198 0.000 0.980 138 R CB 0.492 30.852 30.300 0.099 0.000 0.967 138 R HN 0.752 nan 8.270 nan 0.000 0.440 139 V N 4.141 124.152 119.914 0.162 0.000 3.032 139 V HA -0.096 4.024 4.120 -0.000 0.000 0.307 139 V C 1.395 177.405 176.094 -0.141 0.000 1.097 139 V CA 0.310 62.492 62.300 -0.196 0.000 1.191 139 V CB 0.256 31.883 31.823 -0.326 0.000 0.964 139 V HN 0.644 nan 8.190 nan 0.000 0.494 140 I N 4.171 124.614 120.570 -0.212 0.000 2.512 140 I HA 0.211 4.381 4.170 -0.000 0.000 0.247 140 I C 1.888 177.930 176.117 -0.124 0.000 1.094 140 I CA 1.092 62.317 61.300 -0.125 0.000 1.427 140 I CB -0.465 37.469 38.000 -0.110 0.000 1.149 140 I HN 0.806 nan 8.210 nan 0.000 0.438 141 R N -1.266 119.136 120.500 -0.164 0.000 2.939 141 R HA 0.489 4.829 4.340 -0.000 0.000 0.092 141 R C -0.362 175.836 176.300 -0.170 0.000 0.560 141 R CA 0.042 56.062 56.100 -0.134 0.000 0.371 141 R CB 0.733 30.974 30.300 -0.098 0.000 0.313 141 R HN 0.238 nan 8.270 nan 0.000 0.321 142 G N -0.062 108.650 108.800 -0.147 0.000 2.608 142 G HA2 0.332 4.292 3.960 -0.000 0.000 0.291 142 G HA3 0.332 4.292 3.960 -0.000 0.000 0.291 142 G C -2.398 172.425 174.900 -0.128 0.000 1.425 142 G CA -0.762 44.240 45.100 -0.163 0.000 0.787 142 G HN 0.244 nan 8.290 nan 0.000 0.484 143 P HA 0.012 nan 4.420 nan 0.000 0.229 143 P C 0.861 177.926 177.300 -0.392 0.000 1.147 143 P CA 0.960 63.910 63.100 -0.250 0.000 0.766 143 P CB -0.204 31.354 31.700 -0.237 0.000 0.775 144 A N 2.280 124.914 122.820 -0.310 0.000 2.505 144 A HA 0.194 4.514 4.320 -0.000 0.000 0.271 144 A C -0.530 176.911 177.584 -0.239 0.000 1.112 144 A CA -0.985 50.839 52.037 -0.354 0.000 0.781 144 A CB -0.203 18.391 19.000 -0.677 0.000 1.059 144 A HN 0.127 nan 8.150 nan 0.000 0.508 145 P HA -0.077 nan 4.420 nan 0.000 0.210 145 P C 0.396 177.679 177.300 -0.029 0.000 1.189 145 P CA 1.131 64.213 63.100 -0.031 0.000 0.920 145 P CB 0.232 31.972 31.700 0.067 0.000 0.782 146 L N -2.996 118.271 121.223 0.074 0.000 2.503 146 L HA 0.288 4.628 4.340 -0.000 0.000 0.248 146 L C -0.164 176.891 176.870 0.309 0.000 1.126 146 L CA -1.044 53.840 54.840 0.073 0.000 0.929 146 L CB 1.762 43.775 42.059 -0.077 0.000 1.544 146 L HN -0.275 nan 8.230 nan 0.000 0.404 147 S N 1.377 117.325 115.700 0.414 0.000 2.531 147 S HA 0.367 4.837 4.470 -0.000 0.000 0.279 147 S C -0.171 174.605 174.600 0.294 0.000 1.305 147 S CA -0.519 57.968 58.200 0.480 0.000 1.058 147 S CB 0.125 63.663 63.200 0.564 0.000 0.899 147 S HN 0.221 nan 8.310 nan 0.000 0.493 148 L N 2.356 123.578 121.223 -0.003 0.000 2.483 148 L HA 0.178 4.518 4.340 -0.000 0.000 0.276 148 L C 0.973 177.212 176.870 -1.052 0.000 1.213 148 L CA -0.583 53.980 54.840 -0.461 0.000 0.843 148 L CB 0.004 41.722 42.059 -0.568 0.000 1.107 148 L HN 0.723 nan 8.230 nan 0.000 0.487 149 A N 3.282 125.243 122.820 -1.432 0.000 2.462 149 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 149 A C -0.338 176.471 177.584 -1.292 0.000 1.076 149 A CA -0.244 50.320 52.037 -2.455 0.000 0.773 149 A CB 0.282 18.091 19.000 -1.984 0.000 1.010 149 A HN 0.470 nan 8.150 nan 0.000 0.493 150 L N 1.036 121.697 121.223 -0.938 0.000 2.331 150 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 150 L C 0.400 177.330 176.870 0.102 0.000 1.015 150 L CA 0.055 54.794 54.840 -0.169 0.000 0.807 150 L CB 1.659 43.853 42.059 0.224 0.000 1.293 150 L HN 0.933 nan 8.230 nan 0.000 0.451 151 C N -1.669 117.840 119.300 0.349 0.000 3.277 151 C HA 0.607 5.067 4.460 -0.000 0.000 0.367 151 C C 0.015 175.393 174.990 0.648 0.000 1.949 151 C CA -0.533 58.770 59.018 0.475 0.000 1.428 151 C CB 1.447 29.318 27.740 0.219 0.000 2.409 151 C HN 0.855 nan 8.230 nan 0.000 0.460 152 H N -0.542 118.660 119.070 0.220 0.000 2.915 152 H HA 0.650 5.206 4.556 -0.000 0.000 0.298 152 H C -0.597 174.776 175.328 0.076 0.000 1.516 152 H CA -0.582 55.548 56.048 0.137 0.000 1.480 152 H CB 1.355 31.175 29.762 0.098 0.000 1.847 152 H HN 0.744 nan 8.280 nan 0.000 0.806 153 A N 1.477 124.406 122.820 0.181 0.000 2.545 153 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 153 A C -0.522 177.097 177.584 0.058 0.000 1.252 153 A CA -0.368 51.713 52.037 0.074 0.000 0.753 153 A CB 0.862 19.870 19.000 0.013 0.000 1.144 153 A HN 0.590 nan 8.150 nan 0.000 0.457 154 T N 0.340 114.926 114.554 0.054 0.000 2.786 154 T HA 0.625 4.975 4.350 -0.000 0.000 0.316 154 T C -1.642 173.079 174.700 0.035 0.000 1.503 154 T CA -0.272 61.853 62.100 0.041 0.000 1.019 154 T CB 1.343 70.241 68.868 0.049 0.000 1.415 154 T HN 0.876 nan 8.240 nan 0.000 0.496 155 V N 2.181 122.112 119.914 0.028 0.000 3.040 155 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 155 V C -0.824 175.282 176.094 0.021 0.000 1.115 155 V CA -0.734 61.582 62.300 0.027 0.000 0.998 155 V CB 2.233 34.072 31.823 0.026 0.000 1.042 155 V HN 0.944 nan 8.190 nan 0.000 0.433 156 Q N 1.501 121.313 119.800 0.019 0.000 2.878 156 Q HA 0.299 4.639 4.340 -0.000 0.000 0.232 156 Q C -1.102 174.905 176.000 0.012 0.000 0.893 156 Q CA -0.320 55.491 55.803 0.014 0.000 0.742 156 Q CB 0.986 29.732 28.738 0.013 0.000 1.354 156 Q HN 0.965 nan 8.270 nan 0.000 0.466 157 D N 2.447 122.852 120.400 0.009 0.000 2.746 157 D HA -0.198 4.442 4.640 -0.000 0.000 0.241 157 D C -0.169 176.134 176.300 0.006 0.000 1.140 157 D CA 1.295 55.298 54.000 0.006 0.000 0.707 157 D CB -0.497 40.305 40.800 0.004 0.000 1.034 157 D HN 0.800 nan 8.370 nan 0.000 0.423 158 D N -0.352 120.052 120.400 0.007 0.000 3.070 158 D HA -0.227 4.412 4.640 -0.000 0.000 0.220 158 D C -0.943 175.365 176.300 0.012 0.000 1.176 158 D CA 1.152 55.155 54.000 0.005 0.000 0.924 158 D CB -0.726 40.071 40.800 -0.004 0.000 1.124 158 D HN 0.630 nan 8.370 nan 0.000 0.411 159 N N 0.730 119.440 118.700 0.017 0.000 2.664 159 N HA 0.276 5.016 4.740 -0.000 0.000 0.257 159 N C 0.257 175.783 175.510 0.027 0.000 1.108 159 N CA -0.353 52.711 53.050 0.023 0.000 0.822 159 N CB 0.687 39.184 38.487 0.016 0.000 1.199 159 N HN 0.227 nan 8.380 nan 0.000 0.529 160 I N 1.037 121.630 120.570 0.037 0.000 2.815 160 I HA -0.080 4.090 4.170 -0.000 0.000 0.291 160 I C 0.467 176.602 176.117 0.031 0.000 1.209 160 I CA 0.106 61.429 61.300 0.039 0.000 1.431 160 I CB 0.466 38.499 38.000 0.055 0.000 1.351 160 I HN 0.118 nan 8.210 nan 0.000 0.585 161 V N 5.695 125.625 119.914 0.026 0.000 2.349 161 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 161 V C -0.452 175.649 176.094 0.011 0.000 1.014 161 V CA -0.766 61.544 62.300 0.017 0.000 0.826 161 V CB 0.929 32.760 31.823 0.015 0.000 1.009 161 V HN 0.356 nan 8.190 nan 0.000 0.431 162 L N 3.170 124.390 121.223 -0.005 0.000 2.331 162 L HA 0.856 5.196 4.340 -0.000 0.000 0.268 162 L C 0.464 177.292 176.870 -0.071 0.000 1.015 162 L CA 0.065 54.879 54.840 -0.045 0.000 0.807 162 L CB 1.928 43.975 42.059 -0.019 0.000 1.293 162 L HN 0.819 nan 8.230 nan 0.000 0.451 163 T N 0.373 114.835 114.554 -0.154 0.000 2.893 163 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 163 T C -2.656 172.026 174.700 -0.031 0.000 1.028 163 T CA -1.598 60.445 62.100 -0.095 0.000 0.995 163 T CB 1.537 70.338 68.868 -0.111 0.000 1.051 163 T HN 0.276 nan 8.240 nan 0.000 0.470 164 P HA 0.046 nan 4.420 nan 0.000 0.258 164 P C -0.905 176.463 177.300 0.114 0.000 1.187 164 P CA -0.188 62.953 63.100 0.070 0.000 0.767 164 P CB 0.176 31.901 31.700 0.042 0.000 0.770 165 W N 4.204 125.504 121.300 0.001 0.000 2.272 165 W HA 0.211 4.871 4.660 -0.000 0.000 0.318 165 W C -0.288 176.245 176.519 0.023 0.000 1.255 165 W CA 0.274 57.639 57.345 0.033 0.000 1.200 165 W CB 0.849 30.370 29.460 0.102 0.000 1.170 165 W HN 0.329 nan 8.180 nan 0.000 0.549 166 T N 3.423 117.906 114.554 -0.118 0.000 3.524 166 T HA -0.081 4.269 4.350 -0.000 0.000 0.300 166 T C 0.041 174.550 174.700 -0.319 0.000 0.872 166 T CA -0.293 61.784 62.100 -0.039 0.000 0.888 166 T CB 0.366 69.220 68.868 -0.023 0.000 1.216 166 T HN 0.503 nan 8.240 nan 0.000 0.724 167 E N 1.653 121.310 120.200 -0.905 0.000 2.280 167 E HA 0.438 4.788 4.350 -0.000 0.000 0.261 167 E C -0.563 175.557 176.600 -0.800 0.000 1.088 167 E CA -0.330 55.550 56.400 -0.866 0.000 0.915 167 E CB 0.366 29.562 29.700 -0.840 0.000 1.141 167 E HN -0.059 nan 8.360 nan 0.000 0.433 168 T N 1.588 115.874 114.554 -0.446 0.000 2.856 168 T HA 0.148 4.498 4.350 -0.000 0.000 0.306 168 T C -0.119 174.512 174.700 -0.115 0.000 1.062 168 T CA -0.205 61.749 62.100 -0.244 0.000 1.083 168 T CB 0.156 68.940 68.868 -0.139 0.000 0.984 168 T HN 0.475 nan 8.240 nan 0.000 0.542 169 D N 1.402 121.767 120.400 -0.059 0.000 2.498 169 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 169 D C 0.469 176.890 176.300 0.200 0.000 1.070 169 D CA -0.758 53.333 54.000 0.152 0.000 0.842 169 D CB 1.373 42.138 40.800 -0.057 0.000 1.361 169 D HN 0.478 nan 8.370 nan 0.000 0.484 170 F N 1.721 121.744 119.950 0.122 0.000 2.615 170 F HA 0.198 4.725 4.527 -0.000 0.000 0.297 170 F C 1.875 177.754 175.800 0.132 0.000 1.124 170 F CA 0.067 58.130 58.000 0.104 0.000 1.451 170 F CB -0.233 38.819 39.000 0.088 0.000 1.103 170 F HN 0.127 nan 8.300 nan 0.000 0.569 171 R N 0.207 120.325 120.500 -0.638 0.000 2.159 171 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 171 R C 1.237 177.420 176.300 -0.195 0.000 1.131 171 R CA 1.870 57.600 56.100 -0.616 0.000 0.982 171 R CB -0.697 29.462 30.300 -0.234 0.000 0.868 171 R HN 0.373 nan 8.270 nan 0.000 0.453 172 T N -2.621 111.930 114.554 -0.006 0.000 2.964 172 T HA 0.240 4.590 4.350 -0.000 0.000 0.249 172 T C 1.203 175.950 174.700 0.078 0.000 1.000 172 T CA 0.459 62.613 62.100 0.089 0.000 0.992 172 T CB 1.362 70.381 68.868 0.252 0.000 1.087 172 T HN 0.459 nan 8.240 nan 0.000 0.489 173 G N 2.317 111.164 108.800 0.079 0.000 2.258 173 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 173 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 173 G C 0.192 175.139 174.900 0.078 0.000 1.006 173 G CA 0.263 45.413 45.100 0.083 0.000 0.620 173 G HN 0.663 nan 8.290 nan 0.000 0.511 174 E N 1.797 122.055 120.200 0.097 0.000 2.292 174 E HA 0.561 4.911 4.350 -0.000 0.000 0.258 174 E C 0.564 177.199 176.600 0.059 0.000 1.115 174 E CA -0.244 56.207 56.400 0.086 0.000 0.929 174 E CB 0.481 30.250 29.700 0.114 0.000 1.161 174 E HN 0.498 nan 8.360 nan 0.000 0.453 175 K N 0.606 121.032 120.400 0.044 0.000 2.494 175 K HA 0.162 4.482 4.320 -0.000 0.000 0.273 175 K C -2.086 174.506 176.600 -0.013 0.000 0.970 175 K CA -0.959 55.328 56.287 0.001 0.000 0.963 175 K CB -0.862 31.647 32.500 0.014 0.000 0.913 175 K HN 0.305 nan 8.250 nan 0.000 0.502 176 P HA -0.045 nan 4.420 nan 0.000 0.272 176 P C -0.153 177.051 177.300 -0.160 0.000 1.223 176 P CA -0.225 62.637 63.100 -0.397 0.000 0.784 176 P CB 0.394 31.906 31.700 -0.314 0.000 0.923 177 W N 1.091 122.251 121.300 -0.232 0.000 2.871 177 W HA 0.154 4.814 4.660 -0.000 0.000 0.267 177 W C 0.914 177.480 176.519 0.079 0.000 1.180 177 W CA -0.043 57.288 57.345 -0.024 0.000 1.463 177 W CB -1.427 28.066 29.460 0.056 0.000 0.966 177 W HN 0.400 nan 8.180 nan 0.000 0.605 178 W N 2.776 124.069 121.300 -0.012 0.000 3.221 178 W HA 0.570 5.230 4.660 -0.000 0.000 0.436 178 W C -0.095 176.352 176.519 -0.120 0.000 0.913 178 W CA -1.445 55.827 57.345 -0.121 0.000 2.004 178 W CB -1.398 27.820 29.460 -0.403 0.000 1.007 178 W HN -0.435 nan 8.180 nan 0.000 0.838 179 V N 0.000 120.042 119.914 0.214 0.000 2.409 179 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 179 V CA 0.000 62.555 62.300 0.425 0.000 1.235 179 V CB 0.000 31.979 31.823 0.261 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556