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 1ogc_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 K N 1.534 121.900 120.400 -0.058 0.000 2.412 2 K HA 0.179 4.499 4.320 0.001 0.000 0.281 2 K C 0.264 176.794 176.600 -0.117 0.000 1.027 2 K CA 0.325 56.567 56.287 -0.075 0.000 0.989 2 K CB 0.857 33.330 32.500 -0.045 0.000 0.935 2 K HN 0.531 nan 8.250 nan 0.000 0.475 3 K N 1.996 122.259 120.400 -0.228 0.000 2.166 3 K HA 0.031 4.351 4.320 0.001 0.000 0.201 3 K C 0.328 176.715 176.600 -0.354 0.000 1.052 3 K CA 0.601 56.668 56.287 -0.366 0.000 0.969 3 K CB 0.139 32.275 32.500 -0.607 0.000 0.761 3 K HN 0.564 nan 8.250 nan 0.000 0.459 4 H N -0.848 118.224 119.070 0.003 0.000 2.737 4 H HA 0.499 5.055 4.556 0.001 0.000 0.358 4 H C 0.621 175.952 175.328 0.006 0.000 1.187 4 H CA -0.184 55.867 56.048 0.005 0.000 1.221 4 H CB 1.333 31.099 29.762 0.007 0.000 1.799 4 H HN 0.308 nan 8.280 nan 0.000 0.568 5 G N 0.145 109.035 108.800 0.150 0.000 2.757 5 G HA2 -0.219 3.742 3.960 0.001 0.000 0.638 5 G HA3 -0.219 3.742 3.960 0.001 0.000 0.638 5 G C -0.284 174.647 174.900 0.053 0.000 1.344 5 G CA -0.404 44.745 45.100 0.082 0.000 0.855 5 G HN 0.724 nan 8.290 nan 0.000 0.537 6 I N 0.199 120.793 120.570 0.041 0.000 2.815 6 I HA 0.128 4.299 4.170 0.001 0.000 0.291 6 I C 1.899 178.027 176.117 0.017 0.000 1.209 6 I CA -0.124 61.194 61.300 0.030 0.000 1.431 6 I CB 0.677 38.696 38.000 0.031 0.000 1.351 6 I HN 0.756 nan 8.210 nan 0.000 0.585 7 L N 7.626 128.856 121.223 0.011 0.000 2.156 7 L HA -0.011 4.329 4.340 0.001 0.000 0.208 7 L C 1.184 178.042 176.870 -0.020 0.000 1.095 7 L CA 1.242 56.080 54.840 -0.004 0.000 0.770 7 L CB -0.627 41.431 42.059 -0.002 0.000 0.914 7 L HN 0.669 nan 8.230 nan 0.000 0.439 8 N N -0.307 118.384 118.700 -0.014 0.000 2.452 8 N HA -0.080 4.660 4.740 0.001 0.000 0.266 8 N C 1.238 176.707 175.510 -0.069 0.000 1.209 8 N CA 0.718 53.745 53.050 -0.038 0.000 0.929 8 N CB 1.193 39.684 38.487 0.007 0.000 1.063 8 N HN 0.439 nan 8.380 nan 0.000 0.472 9 S N 4.060 119.662 115.700 -0.164 0.000 2.368 9 S HA -0.155 4.315 4.470 0.001 0.000 0.225 9 S C 1.455 175.976 174.600 -0.132 0.000 1.030 9 S CA 0.812 58.908 58.200 -0.173 0.000 0.999 9 S CB -0.433 62.625 63.200 -0.236 0.000 0.844 9 S HN 0.682 nan 8.310 nan 0.000 0.459 10 H N 1.936 121.014 119.070 0.014 0.000 2.353 10 H HA 0.121 4.678 4.556 0.001 0.000 0.300 10 H C 2.267 177.605 175.328 0.017 0.000 1.090 10 H CA 1.458 57.515 56.048 0.014 0.000 1.327 10 H CB -0.654 29.117 29.762 0.015 0.000 1.383 10 H HN 0.364 nan 8.280 nan 0.000 0.508 11 L N 0.248 121.547 121.223 0.126 0.000 2.056 11 L HA -0.104 4.237 4.340 0.001 0.000 0.207 11 L C 2.890 179.793 176.870 0.054 0.000 1.078 11 L CA 0.842 55.730 54.840 0.081 0.000 0.749 11 L CB -0.531 41.567 42.059 0.065 0.000 0.901 11 L HN 0.217 nan 8.230 nan 0.000 0.433 12 A N 0.353 123.194 122.820 0.036 0.000 1.908 12 A HA -0.239 4.082 4.320 0.001 0.000 0.218 12 A C 2.302 179.907 177.584 0.034 0.000 1.181 12 A CA 1.772 53.827 52.037 0.029 0.000 0.627 12 A CB -0.356 18.652 19.000 0.013 0.000 0.818 12 A HN 0.336 nan 8.150 nan 0.000 0.445 13 K N -0.948 119.476 120.400 0.039 0.000 2.097 13 K HA -0.115 4.205 4.320 0.001 0.000 0.206 13 K C 1.692 178.317 176.600 0.042 0.000 1.049 13 K CA 1.456 57.768 56.287 0.042 0.000 0.933 13 K CB -0.348 32.184 32.500 0.054 0.000 0.717 13 K HN 0.407 nan 8.250 nan 0.000 0.442 14 I N 1.214 121.812 120.570 0.048 0.000 2.202 14 I HA -0.219 3.951 4.170 0.001 0.000 0.242 14 I C 2.033 178.171 176.117 0.035 0.000 1.091 14 I CA 1.283 62.607 61.300 0.040 0.000 1.368 14 I CB -0.304 37.721 38.000 0.042 0.000 1.058 14 I HN 0.082 nan 8.210 nan 0.000 0.410 15 L N -0.043 121.203 121.223 0.038 0.000 2.083 15 L HA -0.205 4.136 4.340 0.001 0.000 0.209 15 L C 2.657 179.549 176.870 0.037 0.000 1.083 15 L CA 1.274 56.137 54.840 0.037 0.000 0.752 15 L CB -0.976 41.107 42.059 0.040 0.000 0.899 15 L HN 0.247 nan 8.230 nan 0.000 0.433 16 A N -0.305 122.536 122.820 0.036 0.000 1.978 16 A HA -0.231 4.089 4.320 0.001 0.000 0.220 16 A C 1.809 179.414 177.584 0.036 0.000 1.170 16 A CA 1.998 54.057 52.037 0.036 0.000 0.636 16 A CB -0.367 18.652 19.000 0.033 0.000 0.810 16 A HN 0.370 nan 8.150 nan 0.000 0.448 17 D N -0.689 119.730 120.400 0.032 0.000 2.339 17 D HA 0.169 4.810 4.640 0.001 0.000 0.217 17 D C 0.248 176.565 176.300 0.029 0.000 1.050 17 D CA -0.019 53.999 54.000 0.029 0.000 0.856 17 D CB -0.029 40.786 40.800 0.024 0.000 0.922 17 D HN 0.372 nan 8.370 nan 0.000 0.518 18 L N 0.983 122.225 121.223 0.031 0.000 2.499 18 L HA 0.234 4.575 4.340 0.001 0.000 0.273 18 L C 1.183 178.075 176.870 0.038 0.000 1.195 18 L CA 0.018 54.875 54.840 0.028 0.000 0.882 18 L CB 0.737 42.813 42.059 0.028 0.000 1.133 18 L HN -0.094 nan 8.230 nan 0.000 0.483 19 G N 0.980 109.801 108.800 0.035 0.000 2.600 19 G HA2 0.225 4.185 3.960 0.001 0.000 0.303 19 G HA3 0.225 4.185 3.960 0.001 0.000 0.303 19 G C -1.064 173.876 174.900 0.067 0.000 1.253 19 G CA -0.577 44.556 45.100 0.054 0.000 0.974 19 G HN 0.705 nan 8.290 nan 0.000 0.483 20 H N -0.163 118.883 119.070 -0.041 0.000 3.125 20 H HA 0.067 4.623 4.556 0.001 0.000 0.310 20 H C 1.436 176.735 175.328 -0.048 0.000 0.980 20 H CA 1.860 57.870 56.048 -0.063 0.000 1.422 20 H CB 0.399 30.106 29.762 -0.091 0.000 1.432 20 H HN 1.026 nan 8.280 nan 0.000 0.577 21 T N 0.722 115.092 114.554 -0.307 0.000 5.979 21 T HA -0.209 4.141 4.350 0.001 0.000 0.273 21 T C -0.068 174.544 174.700 -0.147 0.000 2.195 21 T CA 0.825 62.740 62.100 -0.309 0.000 3.693 21 T CB -1.639 66.993 68.868 -0.393 0.000 0.944 21 T HN 0.644 nan 8.240 nan 0.000 1.117 22 D N 2.359 122.708 120.400 -0.084 0.000 2.399 22 D HA 0.521 5.162 4.640 0.001 0.000 0.241 22 D C 0.445 176.712 176.300 -0.054 0.000 1.133 22 D CA 0.199 54.166 54.000 -0.056 0.000 0.890 22 D CB 0.923 41.708 40.800 -0.025 0.000 1.201 22 D HN 0.632 nan 8.370 nan 0.000 0.432 23 K N 1.198 121.565 120.400 -0.055 0.000 2.259 23 K HA 0.671 4.992 4.320 0.001 0.000 0.249 23 K C -0.222 176.355 176.600 -0.039 0.000 0.942 23 K CA -0.815 55.438 56.287 -0.056 0.000 0.816 23 K CB 2.067 34.520 32.500 -0.078 0.000 1.155 23 K HN 0.425 nan 8.250 nan 0.000 0.428 24 I N -1.910 118.645 120.570 -0.026 0.000 2.828 24 I HA 0.618 4.788 4.170 0.001 0.000 0.302 24 I C -0.955 175.168 176.117 0.011 0.000 1.101 24 I CA -1.259 60.038 61.300 -0.005 0.000 1.031 24 I CB 2.022 40.030 38.000 0.013 0.000 1.231 24 I HN 0.177 nan 8.210 nan 0.000 0.427 25 V N 5.259 125.192 119.914 0.031 0.000 2.555 25 V HA 0.512 4.633 4.120 0.001 0.000 0.302 25 V C -0.042 176.126 176.094 0.124 0.000 1.038 25 V CA -0.507 61.842 62.300 0.082 0.000 0.887 25 V CB 1.888 33.747 31.823 0.061 0.000 0.991 25 V HN 0.546 nan 8.190 nan 0.000 0.434 26 I N 3.649 124.336 120.570 0.194 0.000 2.339 26 I HA 0.753 4.924 4.170 0.001 0.000 0.290 26 I C 0.227 176.532 176.117 0.313 0.000 0.994 26 I CA -0.316 61.106 61.300 0.203 0.000 1.191 26 I CB 1.659 39.748 38.000 0.147 0.000 1.343 26 I HN 0.738 nan 8.210 nan 0.000 0.458 27 A N 4.634 127.605 122.820 0.250 0.000 2.423 27 A HA 0.679 5.000 4.320 0.001 0.000 0.304 27 A C -0.907 176.793 177.584 0.193 0.000 1.104 27 A CA -0.741 51.434 52.037 0.231 0.000 0.757 27 A CB 1.345 20.446 19.000 0.168 0.000 1.313 27 A HN 0.756 nan 8.150 nan 0.000 0.423 28 D N 0.343 120.811 120.400 0.114 0.000 2.414 28 D HA 0.438 5.078 4.640 0.001 0.000 0.251 28 D C 1.014 177.331 176.300 0.029 0.000 1.252 28 D CA 0.149 54.183 54.000 0.058 0.000 0.999 28 D CB 0.619 41.385 40.800 -0.056 0.000 1.093 28 D HN 0.515 nan 8.370 nan 0.000 0.515 29 A N -0.804 122.013 122.820 -0.005 0.000 2.216 29 A HA 0.205 4.525 4.320 0.001 0.000 0.214 29 A C 1.770 179.280 177.584 -0.123 0.000 1.160 29 A CA 1.157 53.172 52.037 -0.036 0.000 0.725 29 A CB -0.990 18.009 19.000 -0.001 0.000 0.784 29 A HN 0.661 nan 8.150 nan 0.000 0.472 30 G N -1.413 107.296 108.800 -0.152 0.000 2.944 30 G HA2 0.364 4.324 3.960 0.001 0.000 0.220 30 G HA3 0.364 4.324 3.960 0.001 0.000 0.220 30 G C 0.318 175.178 174.900 -0.066 0.000 1.100 30 G CA -0.184 44.829 45.100 -0.145 0.000 0.780 30 G HN 0.358 nan 8.290 nan 0.000 0.539 31 L N 3.209 124.421 121.223 -0.018 0.000 2.540 31 L HA 0.303 4.643 4.340 0.001 0.000 0.276 31 L C -1.586 175.305 176.870 0.035 0.000 1.212 31 L CA -1.385 53.484 54.840 0.049 0.000 0.893 31 L CB 0.239 42.368 42.059 0.116 0.000 1.138 31 L HN -0.033 nan 8.230 nan 0.000 0.491 32 P HA 0.152 nan 4.420 nan 0.000 0.278 32 P C -1.279 176.029 177.300 0.013 0.000 1.238 32 P CA -0.354 62.754 63.100 0.013 0.000 0.794 32 P CB 1.331 33.035 31.700 0.007 0.000 0.955 33 V N 4.871 124.787 119.914 0.003 0.000 2.370 33 V HA 0.243 4.364 4.120 0.001 0.000 0.279 33 V C -1.865 174.220 176.094 -0.014 0.000 1.029 33 V CA -1.573 60.725 62.300 -0.003 0.000 0.870 33 V CB 0.660 32.483 31.823 -0.001 0.000 0.984 33 V HN 0.587 nan 8.190 nan 0.000 0.451 34 P HA 0.101 nan 4.420 nan 0.000 0.268 34 P C -0.368 176.918 177.300 -0.024 0.000 1.208 34 P CA -0.224 62.859 63.100 -0.029 0.000 0.777 34 P CB 0.366 32.041 31.700 -0.043 0.000 0.875 35 D N 1.070 121.457 120.400 -0.022 0.000 2.443 35 D HA 0.224 4.865 4.640 0.001 0.000 0.239 35 D C 1.506 177.794 176.300 -0.020 0.000 1.136 35 D CA 1.441 55.430 54.000 -0.019 0.000 0.879 35 D CB 0.590 41.380 40.800 -0.016 0.000 1.195 35 D HN 0.689 nan 8.370 nan 0.000 0.443 36 G N 1.016 109.805 108.800 -0.018 0.000 2.217 36 G HA2 -0.257 3.704 3.960 0.001 0.000 0.246 36 G HA3 -0.257 3.704 3.960 0.001 0.000 0.246 36 G C 0.268 175.156 174.900 -0.020 0.000 0.990 36 G CA 0.037 45.126 45.100 -0.018 0.000 0.627 36 G HN 0.502 nan 8.290 nan 0.000 0.522 37 V N 2.136 122.037 119.914 -0.022 0.000 2.407 37 V HA 0.629 4.749 4.120 0.001 0.000 0.278 37 V C 0.750 176.834 176.094 -0.018 0.000 1.037 37 V CA -0.644 61.643 62.300 -0.022 0.000 0.900 37 V CB 1.557 33.363 31.823 -0.028 0.000 0.983 37 V HN 0.526 nan 8.190 nan 0.000 0.459 38 L N 5.679 126.893 121.223 -0.016 0.000 2.499 38 L HA 0.247 4.588 4.340 0.001 0.000 0.273 38 L C 0.211 177.071 176.870 -0.017 0.000 1.195 38 L CA 0.748 55.578 54.840 -0.017 0.000 0.882 38 L CB 0.148 42.199 42.059 -0.014 0.000 1.133 38 L HN 0.687 nan 8.230 nan 0.000 0.483 39 K N 6.545 126.930 120.400 -0.024 0.000 2.274 39 K HA 0.463 4.783 4.320 0.001 0.000 0.262 39 K C -1.332 175.244 176.600 -0.039 0.000 0.961 39 K CA -0.544 55.731 56.287 -0.019 0.000 0.833 39 K CB 0.764 33.255 32.500 -0.014 0.000 1.102 39 K HN 0.711 nan 8.250 nan 0.000 0.436 40 I N 3.590 124.147 120.570 -0.022 0.000 2.354 40 I HA 0.117 4.288 4.170 0.001 0.000 0.286 40 I C -0.558 175.561 176.117 0.003 0.000 1.007 40 I CA -0.744 60.533 61.300 -0.037 0.000 1.167 40 I CB 1.480 39.484 38.000 0.007 0.000 1.320 40 I HN 0.520 nan 8.210 nan 0.000 0.458 41 D N 7.173 127.569 120.400 -0.007 0.000 2.373 41 D HA 0.305 4.945 4.640 0.001 0.000 0.227 41 D C 0.449 176.776 176.300 0.045 0.000 1.091 41 D CA -0.167 53.848 54.000 0.024 0.000 0.840 41 D CB 1.419 42.229 40.800 0.016 0.000 1.060 41 D HN 0.449 nan 8.370 nan 0.000 0.502 42 L N 2.224 123.483 121.223 0.059 0.000 2.585 42 L HA 0.085 4.425 4.340 0.001 0.000 0.226 42 L C 1.165 178.070 176.870 0.057 0.000 1.113 42 L CA -0.180 54.699 54.840 0.064 0.000 0.876 42 L CB -0.157 41.941 42.059 0.064 0.000 1.072 42 L HN 0.301 nan 8.230 nan 0.000 0.468 43 S N 0.033 115.770 115.700 0.062 0.000 2.563 43 S HA 0.082 4.553 4.470 0.001 0.000 0.284 43 S C 0.474 175.102 174.600 0.047 0.000 1.331 43 S CA -0.307 57.931 58.200 0.064 0.000 1.047 43 S CB 1.669 64.923 63.200 0.089 0.000 0.859 43 S HN 0.165 nan 8.310 nan 0.000 0.514 44 L N 1.394 122.637 121.223 0.033 0.000 2.641 44 L HA 0.518 4.859 4.340 0.001 0.000 0.207 44 L C 0.163 177.035 176.870 0.002 0.000 1.049 44 L CA 1.037 55.887 54.840 0.017 0.000 0.866 44 L CB -0.201 41.864 42.059 0.010 0.000 1.264 44 L HN 1.047 nan 8.230 nan 0.000 0.483 45 K N -1.756 118.633 120.400 -0.019 0.000 2.615 45 K HA 0.500 4.821 4.320 0.001 0.000 0.291 45 K C -2.850 173.667 176.600 -0.138 0.000 1.017 45 K CA -1.850 54.397 56.287 -0.067 0.000 0.882 45 K CB 0.586 33.043 32.500 -0.073 0.000 1.522 45 K HN -0.366 nan 8.250 nan 0.000 0.412 46 P HA -0.019 nan 4.420 nan 0.000 0.258 46 P C 0.525 177.632 177.300 -0.321 0.000 1.172 46 P CA 2.004 64.714 63.100 -0.651 0.000 0.762 46 P CB 0.315 31.375 31.700 -1.066 0.000 0.764 47 G N 2.607 111.308 108.800 -0.166 0.000 2.179 47 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 47 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 47 G C -0.179 174.708 174.900 -0.022 0.000 0.977 47 G CA -0.235 44.831 45.100 -0.056 0.000 0.641 47 G HN 0.575 nan 8.290 nan 0.000 0.533 48 L N 2.013 123.222 121.223 -0.023 0.000 2.406 48 L HA 0.492 4.832 4.340 0.001 0.000 0.270 48 L C -2.282 174.599 176.870 0.018 0.000 0.982 48 L CA -2.137 52.700 54.840 -0.004 0.000 0.843 48 L CB 2.642 44.690 42.059 -0.019 0.000 1.225 48 L HN -0.040 nan 8.230 nan 0.000 0.412 49 P HA 0.280 nan 4.420 nan 0.000 0.278 49 P C -0.958 176.366 177.300 0.039 0.000 1.258 49 P CA -0.432 62.683 63.100 0.025 0.000 0.811 49 P CB 1.732 33.446 31.700 0.024 0.000 1.063 50 A N 1.272 124.105 122.820 0.022 0.000 2.286 50 A HA 0.258 4.579 4.320 0.001 0.000 0.286 50 A C 0.956 178.568 177.584 0.047 0.000 1.097 50 A CA -0.518 51.542 52.037 0.039 0.000 0.821 50 A CB -0.451 18.549 19.000 -0.001 0.000 1.076 50 A HN 0.605 nan 8.150 nan 0.000 0.490 51 F N 0.329 120.237 119.950 -0.069 0.000 2.095 51 F HA -0.232 4.296 4.527 0.001 0.000 0.298 51 F C 2.319 178.020 175.800 -0.164 0.000 1.104 51 F CA 2.624 60.580 58.000 -0.073 0.000 1.232 51 F CB -0.250 38.707 39.000 -0.070 0.000 0.987 51 F HN 0.755 nan 8.300 nan 0.000 0.475 52 Q N -0.044 119.569 119.800 -0.310 0.000 2.096 52 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 52 Q C 1.923 177.711 176.000 -0.352 0.000 0.982 52 Q CA 1.746 57.057 55.803 -0.820 0.000 0.850 52 Q CB -0.350 27.738 28.738 -1.084 0.000 0.901 52 Q HN 0.466 nan 8.270 nan 0.000 0.422 53 D N -0.164 120.131 120.400 -0.175 0.000 2.097 53 D HA -0.118 4.523 4.640 0.001 0.000 0.195 53 D C 1.929 178.196 176.300 -0.055 0.000 0.989 53 D CA 1.624 55.588 54.000 -0.060 0.000 0.827 53 D CB -0.339 40.443 40.800 -0.031 0.000 0.966 53 D HN 0.209 nan 8.370 nan 0.000 0.456 54 T N 1.120 115.618 114.554 -0.093 0.000 2.674 54 T HA -0.114 4.237 4.350 0.001 0.000 0.265 54 T C 2.090 176.736 174.700 -0.090 0.000 1.039 54 T CA 1.641 63.696 62.100 -0.076 0.000 1.150 54 T CB -0.386 68.439 68.868 -0.072 0.000 0.864 54 T HN 0.198 nan 8.240 nan 0.000 0.427 55 A N 1.395 124.089 122.820 -0.211 0.000 1.978 55 A HA 0.113 4.433 4.320 0.001 0.000 0.220 55 A C 2.600 180.210 177.584 0.043 0.000 1.170 55 A CA 1.878 53.851 52.037 -0.106 0.000 0.636 55 A CB -1.008 17.841 19.000 -0.250 0.000 0.810 55 A HN 0.526 nan 8.150 nan 0.000 0.448 56 A N -0.682 122.173 122.820 0.058 0.000 1.897 56 A HA 0.069 4.390 4.320 0.001 0.000 0.215 56 A C 2.210 179.805 177.584 0.018 0.000 1.181 56 A CA 1.576 53.642 52.037 0.049 0.000 0.620 56 A CB -0.836 18.232 19.000 0.115 0.000 0.821 56 A HN 0.361 nan 8.150 nan 0.000 0.443 57 V N 0.291 120.218 119.914 0.022 0.000 2.295 57 V HA -0.215 3.906 4.120 0.001 0.000 0.246 57 V C 2.518 178.634 176.094 0.036 0.000 1.049 57 V CA 1.578 63.892 62.300 0.023 0.000 1.024 57 V CB -0.669 31.166 31.823 0.020 0.000 0.648 57 V HN 0.481 nan 8.190 nan 0.000 0.447 58 L N 0.119 121.371 121.223 0.049 0.000 2.083 58 L HA -0.120 4.221 4.340 0.001 0.000 0.209 58 L C 2.675 179.610 176.870 0.109 0.000 1.083 58 L CA 2.366 57.252 54.840 0.075 0.000 0.752 58 L CB -1.658 40.452 42.059 0.085 0.000 0.899 58 L HN 0.408 nan 8.230 nan 0.000 0.433 59 A N -0.516 122.379 122.820 0.126 0.000 2.015 59 A HA -0.211 4.109 4.320 0.001 0.000 0.219 59 A C 2.209 179.832 177.584 0.064 0.000 1.163 59 A CA 1.595 53.717 52.037 0.142 0.000 0.646 59 A CB -0.317 18.647 19.000 -0.060 0.000 0.806 59 A HN 0.392 nan 8.150 nan 0.000 0.448 60 E N -0.067 120.152 120.200 0.032 0.000 2.299 60 E HA -0.058 4.292 4.350 0.001 0.000 0.193 60 E C 1.414 178.032 176.600 0.031 0.000 0.998 60 E CA 1.036 57.447 56.400 0.018 0.000 0.851 60 E CB 0.033 29.738 29.700 0.008 0.000 0.795 60 E HN 0.513 nan 8.360 nan 0.000 0.492 61 E N -0.576 119.651 120.200 0.044 0.000 2.489 61 E HA 0.168 4.518 4.350 0.001 0.000 0.204 61 E C 0.177 176.807 176.600 0.049 0.000 1.006 61 E CA 0.010 56.436 56.400 0.044 0.000 0.936 61 E CB 0.618 30.344 29.700 0.043 0.000 1.002 61 E HN 0.283 nan 8.360 nan 0.000 0.488 62 M N 0.480 120.116 119.600 0.061 0.000 2.464 62 M HA 0.557 5.037 4.480 0.001 0.000 0.308 62 M C -1.477 174.864 176.300 0.068 0.000 1.127 62 M CA -0.711 54.626 55.300 0.061 0.000 0.913 62 M CB 2.137 34.775 32.600 0.063 0.000 1.689 62 M HN -0.118 nan 8.290 nan 0.000 0.445 63 A N 4.463 127.314 122.820 0.050 0.000 2.350 63 A HA 0.561 4.882 4.320 0.001 0.000 0.293 63 A C -0.872 176.739 177.584 0.044 0.000 1.231 63 A CA -0.464 51.600 52.037 0.045 0.000 0.883 63 A CB -0.164 18.848 19.000 0.021 0.000 1.133 63 A HN 0.627 nan 8.150 nan 0.000 0.533 64 V N 3.864 123.815 119.914 0.062 0.000 2.370 64 V HA 0.233 4.353 4.120 0.001 0.000 0.283 64 V C 1.030 177.130 176.094 0.010 0.000 1.023 64 V CA 0.047 62.359 62.300 0.019 0.000 0.857 64 V CB 1.139 32.958 31.823 -0.006 0.000 0.985 64 V HN 1.105 nan 8.190 nan 0.000 0.443 65 E N 3.793 123.989 120.200 -0.007 0.000 2.415 65 E HA 0.195 4.545 4.350 0.001 0.000 0.197 65 E C 0.516 177.098 176.600 -0.030 0.000 1.007 65 E CA -0.095 56.307 56.400 0.003 0.000 0.890 65 E CB 0.920 30.645 29.700 0.042 0.000 0.891 65 E HN 0.559 nan 8.360 nan 0.000 0.496 66 K N 0.567 120.918 120.400 -0.081 0.000 2.557 66 K HA 0.386 4.707 4.320 0.001 0.000 0.261 66 K C -1.963 174.523 176.600 -0.191 0.000 0.932 66 K CA -0.724 55.497 56.287 -0.110 0.000 0.829 66 K CB 2.603 35.056 32.500 -0.079 0.000 1.358 66 K HN -0.017 nan 8.250 nan 0.000 0.430 67 V N 4.546 124.327 119.914 -0.222 0.000 2.680 67 V HA 0.586 4.706 4.120 0.001 0.000 0.309 67 V C -0.468 175.522 176.094 -0.173 0.000 1.052 67 V CA -0.786 61.349 62.300 -0.274 0.000 0.908 67 V CB 1.728 33.291 31.823 -0.432 0.000 1.001 67 V HN 0.654 nan 8.190 nan 0.000 0.431 68 I N 3.021 123.541 120.570 -0.083 0.000 2.498 68 I HA 0.854 5.025 4.170 0.001 0.000 0.290 68 I C -0.023 176.170 176.117 0.128 0.000 1.032 68 I CA -0.472 60.824 61.300 -0.006 0.000 1.073 68 I CB 2.034 40.074 38.000 0.066 0.000 1.251 68 I HN 0.764 nan 8.210 nan 0.000 0.426 69 A N 4.004 126.811 122.820 -0.022 0.000 2.569 69 A HA 0.932 5.252 4.320 0.001 0.000 0.290 69 A C -0.994 176.553 177.584 -0.061 0.000 1.136 69 A CA -0.707 51.275 52.037 -0.091 0.000 0.710 69 A CB 1.556 20.511 19.000 -0.074 0.000 1.303 69 A HN 0.757 nan 8.150 nan 0.000 0.413 70 A N -0.036 122.641 122.820 -0.238 0.000 2.363 70 A HA 0.580 4.900 4.320 0.001 0.000 0.270 70 A C 1.270 178.896 177.584 0.071 0.000 1.121 70 A CA 0.284 52.290 52.037 -0.052 0.000 0.800 70 A CB 0.158 19.122 19.000 -0.060 0.000 1.052 70 A HN 2.181 nan 8.150 nan 0.000 0.493 71 A N 1.954 124.829 122.820 0.091 0.000 1.978 71 A HA -0.122 4.198 4.320 0.001 0.000 0.220 71 A C 1.549 179.012 177.584 -0.201 0.000 1.170 71 A CA 2.021 54.047 52.037 -0.018 0.000 0.636 71 A CB -0.469 18.514 19.000 -0.029 0.000 0.810 71 A HN 0.868 nan 8.150 nan 0.000 0.448 72 E N -0.430 119.568 120.200 -0.336 0.000 2.401 72 E HA -0.078 4.273 4.350 0.001 0.000 0.199 72 E C 1.569 177.826 176.600 -0.572 0.000 1.023 72 E CA 0.519 56.539 56.400 -0.634 0.000 0.859 72 E CB -0.349 28.532 29.700 -1.364 0.000 0.780 72 E HN 0.764 nan 8.360 nan 0.000 0.523 73 I N 0.589 120.966 120.570 -0.321 0.000 2.315 73 I HA -0.308 3.862 4.170 0.001 0.000 0.248 73 I C 1.564 177.610 176.117 -0.119 0.000 1.117 73 I CA 1.202 62.412 61.300 -0.149 0.000 1.404 73 I CB 0.112 38.089 38.000 -0.038 0.000 1.071 73 I HN 0.046 nan 8.210 nan 0.000 0.419 74 K N 0.833 121.140 120.400 -0.155 0.000 2.032 74 K HA -0.175 4.146 4.320 0.001 0.000 0.209 74 K C 2.105 178.632 176.600 -0.123 0.000 1.048 74 K CA 1.710 57.908 56.287 -0.148 0.000 0.927 74 K CB -0.293 32.060 32.500 -0.244 0.000 0.712 74 K HN 0.406 nan 8.250 nan 0.000 0.441 75 A N 0.621 123.349 122.820 -0.153 0.000 1.930 75 A HA -0.044 4.277 4.320 0.001 0.000 0.215 75 A C 1.948 179.477 177.584 -0.092 0.000 1.176 75 A CA 1.425 53.390 52.037 -0.120 0.000 0.632 75 A CB -0.062 18.855 19.000 -0.137 0.000 0.819 75 A HN 0.173 nan 8.150 nan 0.000 0.445 76 S N -1.306 114.329 115.700 -0.107 0.000 2.517 76 S HA 0.135 4.606 4.470 0.001 0.000 0.214 76 S C 0.600 175.197 174.600 -0.005 0.000 0.991 76 S CA 0.056 58.235 58.200 -0.036 0.000 0.906 76 S CB -0.124 63.089 63.200 0.021 0.000 0.789 76 S HN 0.680 nan 8.310 nan 0.000 0.513 77 N N 0.867 119.552 118.700 -0.025 0.000 2.666 77 N HA 0.167 4.907 4.740 0.001 0.000 0.253 77 N C 0.583 176.087 175.510 -0.010 0.000 1.621 77 N CA 0.042 53.082 53.050 -0.017 0.000 0.785 77 N CB 0.317 38.786 38.487 -0.031 0.000 1.332 77 N HN 0.068 nan 8.380 nan 0.000 0.514 78 Q N 0.166 119.964 119.800 -0.004 0.000 2.096 78 Q HA -0.261 4.080 4.340 0.001 0.000 0.204 78 Q C 1.500 177.529 176.000 0.048 0.000 0.982 78 Q CA 1.571 57.382 55.803 0.012 0.000 0.850 78 Q CB 0.074 28.814 28.738 0.004 0.000 0.901 78 Q HN 0.598 nan 8.270 nan 0.000 0.422 79 E N 0.824 121.053 120.200 0.049 0.000 2.033 79 E HA -0.234 4.117 4.350 0.001 0.000 0.199 79 E C 1.724 178.408 176.600 0.141 0.000 1.011 79 E CA 1.309 57.759 56.400 0.083 0.000 0.815 79 E CB 0.047 29.783 29.700 0.060 0.000 0.755 79 E HN 0.337 nan 8.360 nan 0.000 0.451 80 N N 0.239 118.999 118.700 0.100 0.000 2.244 80 N HA -0.136 4.604 4.740 0.001 0.000 0.183 80 N C 1.702 177.359 175.510 0.245 0.000 1.016 80 N CA 1.091 54.235 53.050 0.156 0.000 0.866 80 N CB -0.283 38.180 38.487 -0.040 0.000 0.980 80 N HN 0.246 nan 8.380 nan 0.000 0.430 81 A N 1.817 124.727 122.820 0.150 0.000 1.902 81 A HA -0.151 4.169 4.320 0.001 0.000 0.217 81 A C 2.166 179.880 177.584 0.217 0.000 1.181 81 A CA 1.399 53.542 52.037 0.176 0.000 0.623 81 A CB -0.330 18.721 19.000 0.086 0.000 0.818 81 A HN 0.254 nan 8.150 nan 0.000 0.443 82 K N -1.624 118.883 120.400 0.179 0.000 2.097 82 K HA -0.045 4.275 4.320 0.001 0.000 0.205 82 K C 1.757 178.468 176.600 0.184 0.000 1.050 82 K CA 1.312 57.690 56.287 0.152 0.000 0.938 82 K CB -0.319 32.246 32.500 0.109 0.000 0.718 82 K HN 0.504 nan 8.250 nan 0.000 0.442 83 F N 2.014 122.030 119.950 0.111 0.000 2.095 83 F HA -0.216 4.312 4.527 0.001 0.000 0.298 83 F C 1.794 177.669 175.800 0.125 0.000 1.104 83 F CA 1.375 59.440 58.000 0.108 0.000 1.232 83 F CB -0.123 38.966 39.000 0.148 0.000 0.987 83 F HN -0.106 nan 8.300 nan 0.000 0.475 84 L N 0.008 121.503 121.223 0.454 0.000 2.046 84 L HA -0.205 4.136 4.340 0.001 0.000 0.208 84 L C 2.579 179.604 176.870 0.257 0.000 1.077 84 L CA 1.324 56.420 54.840 0.427 0.000 0.747 84 L CB -0.744 41.612 42.059 0.495 0.000 0.896 84 L HN 0.151 nan 8.230 nan 0.000 0.432 85 E N 0.232 120.553 120.200 0.201 0.000 2.085 85 E HA -0.211 4.140 4.350 0.001 0.000 0.194 85 E C 1.838 178.465 176.600 0.046 0.000 0.994 85 E CA 1.439 57.926 56.400 0.146 0.000 0.801 85 E CB -0.401 29.379 29.700 0.133 0.000 0.743 85 E HN 0.640 nan 8.360 nan 0.000 0.453 86 N N 0.411 119.084 118.700 -0.044 0.000 2.109 86 N HA -0.136 4.605 4.740 0.001 0.000 0.188 86 N C 1.963 177.327 175.510 -0.244 0.000 1.034 86 N CA 0.504 53.472 53.050 -0.136 0.000 0.846 86 N CB -0.115 38.264 38.487 -0.181 0.000 1.010 86 N HN -0.027 nan 8.380 nan 0.000 0.425 87 L N 0.486 121.447 121.223 -0.438 0.000 2.012 87 L HA -0.077 4.264 4.340 0.001 0.000 0.210 87 L C 0.342 176.857 176.870 -0.591 0.000 1.073 87 L CA 1.753 56.207 54.840 -0.643 0.000 0.748 87 L CB -0.415 41.078 42.059 -0.943 0.000 0.891 87 L HN 0.100 nan 8.230 nan 0.000 0.431 88 F N -0.449 119.462 119.950 -0.065 0.000 2.987 88 F HA 0.195 4.722 4.527 0.001 0.000 0.302 88 F C 1.894 177.684 175.800 -0.017 0.000 1.221 88 F CA 0.163 58.147 58.000 -0.026 0.000 1.307 88 F CB -0.508 38.492 39.000 0.000 0.000 1.108 88 F HN 0.099 nan 8.300 nan 0.000 0.521 89 S N -1.151 114.584 115.700 0.057 0.000 2.419 89 S HA -0.192 4.279 4.470 0.001 0.000 0.233 89 S C 1.496 176.130 174.600 0.058 0.000 1.016 89 S CA 1.209 59.437 58.200 0.046 0.000 0.974 89 S CB -0.196 63.002 63.200 -0.004 0.000 0.786 89 S HN 0.579 nan 8.310 nan 0.000 0.492 90 E N 0.352 120.591 120.200 0.066 0.000 2.447 90 E HA 0.134 4.485 4.350 0.001 0.000 0.195 90 E C 0.186 176.827 176.600 0.069 0.000 1.028 90 E CA 0.055 56.489 56.400 0.056 0.000 0.876 90 E CB 0.192 29.918 29.700 0.042 0.000 0.885 90 E HN 0.537 nan 8.360 nan 0.000 0.500 91 Q N 0.668 120.532 119.800 0.107 0.000 2.199 91 Q HA 0.183 4.524 4.340 0.001 0.000 0.232 91 Q C -0.474 175.552 176.000 0.042 0.000 0.969 91 Q CA -0.229 55.618 55.803 0.073 0.000 0.925 91 Q CB 0.904 29.686 28.738 0.075 0.000 1.198 91 Q HN -0.003 nan 8.270 nan 0.000 0.494 92 E N 1.251 121.455 120.200 0.005 0.000 2.223 92 E HA 0.254 4.604 4.350 0.001 0.000 0.282 92 E C -0.974 175.600 176.600 -0.044 0.000 1.046 92 E CA -0.124 56.272 56.400 -0.006 0.000 0.857 92 E CB 0.419 30.112 29.700 -0.011 0.000 1.055 92 E HN 0.460 nan 8.360 nan 0.000 0.409 93 I N 4.284 124.829 120.570 -0.041 0.000 2.354 93 I HA 0.261 4.431 4.170 0.001 0.000 0.292 93 I C -0.037 175.965 176.117 -0.191 0.000 0.989 93 I CA -0.579 60.637 61.300 -0.139 0.000 1.188 93 I CB 1.601 39.534 38.000 -0.112 0.000 1.342 93 I HN 0.587 nan 8.210 nan 0.000 0.457 94 E N 6.105 126.142 120.200 -0.272 0.000 2.187 94 E HA 0.418 4.768 4.350 0.001 0.000 0.268 94 E C -1.835 174.575 176.600 -0.317 0.000 0.896 94 E CA -0.620 55.668 56.400 -0.187 0.000 0.766 94 E CB 1.527 31.185 29.700 -0.070 0.000 1.142 94 E HN 0.418 nan 8.360 nan 0.000 0.408 95 Y N 3.756 124.080 120.300 0.040 0.000 2.331 95 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 95 Y C -0.135 175.793 175.900 0.045 0.000 0.992 95 Y CA -0.602 57.520 58.100 0.038 0.000 1.121 95 Y CB 1.178 39.644 38.460 0.010 0.000 1.184 95 Y HN 0.349 nan 8.280 nan 0.000 0.469 96 L N 1.804 123.148 121.223 0.202 0.000 2.279 96 L HA 0.613 4.954 4.340 0.001 0.000 0.262 96 L C 0.030 176.995 176.870 0.158 0.000 1.019 96 L CA -1.343 53.593 54.840 0.159 0.000 0.823 96 L CB 2.037 44.192 42.059 0.160 0.000 1.358 96 L HN 0.614 nan 8.230 nan 0.000 0.432 97 S N -2.027 113.748 115.700 0.125 0.000 2.585 97 S HA -0.003 4.468 4.470 0.001 0.000 0.273 97 S C 0.889 175.607 174.600 0.196 0.000 1.339 97 S CA -0.091 58.181 58.200 0.119 0.000 1.028 97 S CB 0.674 63.926 63.200 0.087 0.000 0.906 97 S HN 0.743 nan 8.310 nan 0.000 0.528 98 H N 1.219 120.352 119.070 0.105 0.000 2.422 98 H HA -0.072 4.485 4.556 0.001 0.000 0.298 98 H C 1.716 177.179 175.328 0.226 0.000 1.098 98 H CA 2.330 58.495 56.048 0.193 0.000 1.315 98 H CB -0.017 29.908 29.762 0.271 0.000 1.382 98 H HN 0.704 nan 8.280 nan 0.000 0.523 99 E N 0.602 120.863 120.200 0.102 0.000 2.072 99 E HA -0.134 4.216 4.350 0.001 0.000 0.191 99 E C 2.157 178.762 176.600 0.007 0.000 0.985 99 E CA 1.187 57.595 56.400 0.012 0.000 0.801 99 E CB -0.096 29.632 29.700 0.048 0.000 0.750 99 E HN 0.722 nan 8.360 nan 0.000 0.452 100 E N -0.101 120.134 120.200 0.058 0.000 2.106 100 E HA -0.133 4.218 4.350 0.001 0.000 0.192 100 E C 1.896 178.523 176.600 0.045 0.000 0.984 100 E CA 0.474 56.900 56.400 0.044 0.000 0.806 100 E CB -0.250 29.488 29.700 0.063 0.000 0.750 100 E HN 0.143 nan 8.360 nan 0.000 0.458 101 F N 2.321 122.246 119.950 -0.041 0.000 2.095 101 F HA -0.229 4.298 4.527 0.000 0.000 0.298 101 F C 1.963 177.713 175.800 -0.082 0.000 1.104 101 F CA 1.682 59.660 58.000 -0.036 0.000 1.232 101 F CB 0.053 39.067 39.000 0.024 0.000 0.987 101 F HN -0.217 nan 8.300 nan 0.000 0.475 102 K N -0.230 120.121 120.400 -0.082 0.000 2.097 102 K HA -0.169 4.152 4.320 0.001 0.000 0.206 102 K C 1.877 178.373 176.600 -0.174 0.000 1.049 102 K CA 1.455 57.642 56.287 -0.167 0.000 0.933 102 K CB -0.406 31.999 32.500 -0.158 0.000 0.717 102 K HN 0.210 nan 8.250 nan 0.000 0.442 103 L N 0.473 121.619 121.223 -0.128 0.000 2.083 103 L HA -0.157 4.183 4.340 0.001 0.000 0.209 103 L C 2.026 178.814 176.870 -0.137 0.000 1.083 103 L CA 1.239 56.017 54.840 -0.104 0.000 0.752 103 L CB -0.525 41.494 42.059 -0.067 0.000 0.899 103 L HN 0.148 nan 8.230 nan 0.000 0.433 104 L N -0.636 120.471 121.223 -0.193 0.000 2.201 104 L HA -0.140 4.200 4.340 0.001 0.000 0.212 104 L C 2.553 179.268 176.870 -0.258 0.000 1.105 104 L CA 1.994 56.703 54.840 -0.218 0.000 0.775 104 L CB -0.951 40.957 42.059 -0.251 0.000 0.913 104 L HN 0.537 nan 8.230 nan 0.000 0.440 105 T N -4.374 109.985 114.554 -0.325 0.000 3.007 105 T HA -0.184 4.166 4.350 0.001 0.000 0.270 105 T C 1.815 176.425 174.700 -0.150 0.000 1.107 105 T CA 1.015 62.957 62.100 -0.264 0.000 1.118 105 T CB -0.387 68.330 68.868 -0.252 0.000 0.889 105 T HN 0.310 nan 8.240 nan 0.000 0.506 106 K N 1.089 121.413 120.400 -0.127 0.000 2.209 106 K HA -0.048 4.272 4.320 0.001 0.000 0.204 106 K C 1.334 177.889 176.600 -0.076 0.000 1.048 106 K CA 1.353 57.588 56.287 -0.086 0.000 0.940 106 K CB 0.002 32.459 32.500 -0.073 0.000 0.729 106 K HN 0.402 nan 8.250 nan 0.000 0.451 107 D N 0.363 120.710 120.400 -0.088 0.000 2.339 107 D HA 0.061 4.701 4.640 0.001 0.000 0.217 107 D C 0.098 176.355 176.300 -0.072 0.000 1.050 107 D CA 0.150 54.106 54.000 -0.074 0.000 0.856 107 D CB 0.229 40.983 40.800 -0.078 0.000 0.922 107 D HN 0.128 nan 8.370 nan 0.000 0.518 108 A N 1.022 123.795 122.820 -0.079 0.000 2.371 108 A HA 0.136 4.456 4.320 0.001 0.000 0.257 108 A C 1.369 178.927 177.584 -0.042 0.000 1.089 108 A CA -0.275 51.723 52.037 -0.065 0.000 0.794 108 A CB 0.838 19.794 19.000 -0.073 0.000 1.029 108 A HN -0.198 nan 8.150 nan 0.000 0.488 109 K N 0.248 120.630 120.400 -0.030 0.000 2.296 109 K HA 0.248 4.568 4.320 0.001 0.000 0.200 109 K C 0.530 177.125 176.600 -0.010 0.000 1.048 109 K CA 1.305 57.582 56.287 -0.017 0.000 0.966 109 K CB -0.409 32.086 32.500 -0.009 0.000 0.754 109 K HN 0.959 nan 8.250 nan 0.000 0.466 110 A N -0.356 122.458 122.820 -0.009 0.000 2.567 110 A HA 0.506 4.826 4.320 0.001 0.000 0.291 110 A C -1.575 176.012 177.584 0.006 0.000 1.048 110 A CA -0.718 51.319 52.037 -0.000 0.000 0.661 110 A CB 1.253 20.259 19.000 0.011 0.000 1.288 110 A HN -0.152 nan 8.150 nan 0.000 0.424 111 V N 1.514 121.436 119.914 0.013 0.000 2.444 111 V HA 0.461 4.582 4.120 0.001 0.000 0.294 111 V C -0.586 175.533 176.094 0.041 0.000 1.022 111 V CA -0.173 62.146 62.300 0.031 0.000 0.850 111 V CB 1.435 33.275 31.823 0.027 0.000 0.992 111 V HN 0.654 nan 8.190 nan 0.000 0.426 112 I N 5.103 125.709 120.570 0.061 0.000 2.304 112 I HA 0.466 4.637 4.170 0.001 0.000 0.291 112 I C 0.463 176.629 176.117 0.081 0.000 1.018 112 I CA -0.263 61.075 61.300 0.064 0.000 1.260 112 I CB 0.909 38.948 38.000 0.065 0.000 1.390 112 I HN 0.479 nan 8.210 nan 0.000 0.475 113 R N 5.258 125.800 120.500 0.070 0.000 2.221 113 R HA 0.378 4.719 4.340 0.001 0.000 0.327 113 R C -0.011 176.343 176.300 0.090 0.000 1.033 113 R CA -0.246 55.902 56.100 0.081 0.000 0.887 113 R CB 1.079 31.415 30.300 0.060 0.000 1.057 113 R HN 0.796 nan 8.270 nan 0.000 0.455 114 T N -0.032 114.592 114.554 0.117 0.000 2.910 114 T HA 0.373 4.723 4.350 0.001 0.000 0.279 114 T C 1.049 175.832 174.700 0.137 0.000 0.989 114 T CA -0.555 61.617 62.100 0.120 0.000 0.968 114 T CB 1.669 70.628 68.868 0.151 0.000 1.135 114 T HN 0.539 nan 8.240 nan 0.000 0.562 115 G N -0.622 108.258 108.800 0.134 0.000 3.233 115 G HA2 0.195 4.155 3.960 0.001 0.000 0.227 115 G HA3 0.195 4.155 3.960 0.001 0.000 0.227 115 G C 0.265 175.316 174.900 0.253 0.000 1.175 115 G CA -0.307 44.894 45.100 0.169 0.000 0.781 115 G HN 0.788 nan 8.290 nan 0.000 0.542 116 E N 0.399 120.734 120.200 0.225 0.000 2.415 116 E HA 0.131 4.481 4.350 0.001 0.000 0.260 116 E C -0.487 176.295 176.600 0.303 0.000 1.016 116 E CA -0.296 56.237 56.400 0.221 0.000 0.924 116 E CB 0.023 29.823 29.700 0.166 0.000 0.961 116 E HN 0.084 nan 8.360 nan 0.000 0.459 117 F N 3.475 123.413 119.950 -0.020 0.000 2.983 117 F HA 0.199 4.727 4.527 0.001 0.000 0.307 117 F C 0.094 175.862 175.800 -0.053 0.000 1.218 117 F CA -0.167 57.812 58.000 -0.035 0.000 1.323 117 F CB 0.165 39.150 39.000 -0.025 0.000 0.989 117 F HN 0.313 nan 8.300 nan 0.000 0.509 118 T N -2.219 112.354 114.554 0.031 0.000 2.876 118 T HA 0.577 4.927 4.350 0.001 0.000 0.289 118 T C -2.971 171.656 174.700 -0.121 0.000 1.014 118 T CA -2.862 59.219 62.100 -0.032 0.000 0.986 118 T CB 2.245 71.099 68.868 -0.023 0.000 1.021 118 T HN -0.251 nan 8.240 nan 0.000 0.458 119 P HA 0.100 nan 4.420 nan 0.000 0.264 119 P C -0.396 176.818 177.300 -0.144 0.000 1.183 119 P CA 0.335 63.301 63.100 -0.225 0.000 0.763 119 P CB -0.327 31.335 31.700 -0.063 0.000 0.807 120 Y N -0.333 119.797 120.300 -0.283 0.000 3.978 120 Y HA -0.258 4.293 4.550 0.001 0.000 0.219 120 Y C 0.982 176.671 175.900 -0.352 0.000 1.153 120 Y CA 0.494 58.391 58.100 -0.339 0.000 1.718 120 Y CB -2.501 35.760 38.460 -0.332 0.000 1.541 120 Y HN 0.412 nan 8.280 nan 0.000 0.640 121 A N 1.011 123.653 122.820 -0.296 0.000 3.063 121 A HA 0.533 4.854 4.320 0.001 0.000 0.263 121 A C 0.099 177.376 177.584 -0.512 0.000 1.736 121 A CA 0.001 51.668 52.037 -0.616 0.000 1.408 121 A CB -0.597 18.061 19.000 -0.569 0.000 1.108 121 A HN 0.529 nan 8.150 nan 0.000 0.621 122 N N -0.452 118.070 118.700 -0.296 0.000 2.329 122 N HA 0.712 5.453 4.740 0.001 0.000 0.282 122 N C -0.947 174.647 175.510 0.139 0.000 1.198 122 N CA -0.419 52.674 53.050 0.073 0.000 0.790 122 N CB 2.153 40.718 38.487 0.130 0.000 1.579 122 N HN 0.621 nan 8.380 nan 0.000 0.475 123 C N -0.926 118.654 119.300 0.467 0.000 3.285 123 C HA 0.673 5.133 4.460 0.001 0.000 0.325 123 C C -1.375 173.868 174.990 0.421 0.000 1.304 123 C CA -0.997 58.290 59.018 0.449 0.000 1.319 123 C CB -0.027 27.928 27.740 0.359 0.000 1.640 123 C HN 0.762 nan 8.230 nan 0.000 0.477 124 I N 2.178 122.934 120.570 0.311 0.000 2.378 124 I HA 0.453 4.623 4.170 0.001 0.000 0.291 124 I C -0.476 175.635 176.117 -0.011 0.000 0.992 124 I CA -0.495 60.862 61.300 0.094 0.000 1.154 124 I CB 1.477 39.467 38.000 -0.018 0.000 1.315 124 I HN 0.557 nan 8.210 nan 0.000 0.448 125 L N 6.610 127.808 121.223 -0.042 0.000 2.272 125 L HA 0.416 4.757 4.340 0.001 0.000 0.289 125 L C -0.104 176.714 176.870 -0.087 0.000 1.032 125 L CA -0.391 54.379 54.840 -0.117 0.000 0.810 125 L CB 1.284 43.291 42.059 -0.086 0.000 1.205 125 L HN 0.588 nan 8.230 nan 0.000 0.422 126 Q N 3.065 122.801 119.800 -0.106 0.000 2.368 126 Q HA 0.501 4.842 4.340 0.001 0.000 0.256 126 Q C -0.282 175.683 176.000 -0.057 0.000 0.980 126 Q CA -0.703 55.050 55.803 -0.083 0.000 0.887 126 Q CB 1.683 30.364 28.738 -0.095 0.000 1.221 126 Q HN 0.761 nan 8.270 nan 0.000 0.458 127 A N 3.252 126.053 122.820 -0.032 0.000 2.565 127 A HA 0.406 4.727 4.320 0.001 0.000 0.237 127 A C 0.493 178.117 177.584 0.067 0.000 1.053 127 A CA 0.738 52.781 52.037 0.010 0.000 0.755 127 A CB 0.192 19.202 19.000 0.017 0.000 0.980 127 A HN 0.889 nan 8.150 nan 0.000 0.506 128 G N -0.529 108.315 108.800 0.074 0.000 2.702 128 G HA2 0.547 4.507 3.960 0.001 0.000 0.254 128 G HA3 0.547 4.507 3.960 0.001 0.000 0.254 128 G C -0.433 174.471 174.900 0.007 0.000 1.380 128 G CA 0.102 45.265 45.100 0.106 0.000 1.042 128 G HN 1.428 nan 8.290 nan 0.000 0.557 129 V N -0.701 119.095 119.914 -0.196 0.000 2.864 129 V HA 0.462 4.582 4.120 0.001 0.000 0.314 129 V C 0.435 176.347 176.094 -0.304 0.000 1.073 129 V CA -0.826 61.251 62.300 -0.372 0.000 0.956 129 V CB 1.928 33.292 31.823 -0.765 0.000 1.023 129 V HN 0.599 nan 8.190 nan 0.000 0.435 130 L N 5.334 126.408 121.223 -0.248 0.000 2.612 130 L HA 0.321 4.662 4.340 0.001 0.000 0.230 130 L C -0.063 176.860 176.870 0.088 0.000 1.140 130 L CA 0.420 55.246 54.840 -0.023 0.000 0.896 130 L CB -0.645 41.488 42.059 0.123 0.000 1.065 130 L HN 0.735 nan 8.230 nan 0.000 0.447 131 F N 0.000 119.920 119.950 -0.050 0.000 2.286 131 F HA 0.000 4.528 4.527 0.001 0.000 0.279 131 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 131 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574