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 3e1d_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 0.431 120.868 120.400 0.063 0.000 2.270 2 K HA 0.482 4.802 4.320 -0.000 0.000 0.276 2 K C 1.398 178.058 176.600 0.101 0.000 1.023 2 K CA 0.721 57.064 56.287 0.093 0.000 0.955 2 K CB 0.726 33.306 32.500 0.135 0.000 0.975 2 K HN 0.325 nan 8.250 nan 0.000 0.471 3 T N -0.070 114.549 114.554 0.108 0.000 2.904 3 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 3 T C 0.922 175.742 174.700 0.200 0.000 1.059 3 T CA 0.240 62.409 62.100 0.114 0.000 1.137 3 T CB -0.207 68.705 68.868 0.074 0.000 0.879 3 T HN 0.335 nan 8.240 nan 0.000 0.467 4 F N 3.861 123.831 119.950 0.034 0.000 2.527 4 F HA 0.385 4.912 4.527 -0.000 0.000 0.316 4 F C 1.272 177.111 175.800 0.064 0.000 1.258 4 F CA 0.285 58.313 58.000 0.046 0.000 1.314 4 F CB 0.782 39.806 39.000 0.038 0.000 1.200 4 F HN 0.256 nan 8.300 nan 0.000 0.577 5 T N -0.171 114.198 114.554 -0.309 0.000 3.839 5 T HA 0.566 4.916 4.350 -0.000 0.000 0.319 5 T C -0.153 174.292 174.700 -0.425 0.000 0.904 5 T CA -0.001 61.974 62.100 -0.209 0.000 0.986 5 T CB -1.150 67.778 68.868 0.099 0.000 1.188 5 T HN 0.714 nan 8.240 nan 0.000 0.550 6 A N 1.985 124.245 122.820 -0.933 0.000 2.448 6 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 6 A C 1.566 178.972 177.584 -0.297 0.000 1.080 6 A CA -0.136 51.559 52.037 -0.569 0.000 0.779 6 A CB 0.336 18.949 19.000 -0.646 0.000 1.026 6 A HN 0.445 nan 8.150 nan 0.000 0.499 7 K N 0.976 121.261 120.400 -0.191 0.000 2.059 7 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 7 K C -0.808 175.708 176.600 -0.139 0.000 1.050 7 K CA 1.987 58.188 56.287 -0.144 0.000 0.927 7 K CB -0.982 31.459 32.500 -0.099 0.000 0.714 7 K HN 0.666 nan 8.250 nan 0.000 0.447 8 P HA -0.092 nan 4.420 nan 0.000 0.230 8 P C -0.616 176.585 177.300 -0.165 0.000 1.158 8 P CA 0.626 63.604 63.100 -0.202 0.000 0.769 8 P CB 0.031 31.548 31.700 -0.306 0.000 0.807 9 E N 0.653 120.784 120.200 -0.114 0.000 1.757 9 E HA -0.184 4.166 4.350 -0.000 0.000 0.182 9 E C 0.476 177.033 176.600 -0.071 0.000 1.337 9 E CA 1.162 57.516 56.400 -0.077 0.000 0.563 9 E CB -1.450 28.217 29.700 -0.054 0.000 1.024 9 E HN 0.420 nan 8.360 nan 0.000 0.278 10 T N -2.085 112.428 114.554 -0.068 0.000 3.058 10 T HA 0.117 4.467 4.350 -0.000 0.000 0.278 10 T C 1.501 176.124 174.700 -0.128 0.000 0.974 10 T CA 0.237 62.289 62.100 -0.079 0.000 0.893 10 T CB 0.466 69.315 68.868 -0.031 0.000 1.138 10 T HN 0.472 nan 8.240 nan 0.000 0.529 11 V N 0.472 120.294 119.914 -0.154 0.000 1.583 11 V HA -0.330 3.790 4.120 -0.000 0.000 0.019 11 V C 0.293 176.348 176.094 -0.067 0.000 0.698 11 V CA 2.649 64.832 62.300 -0.195 0.000 1.648 11 V CB -0.609 30.895 31.823 -0.531 0.000 1.763 11 V HN 0.796 nan 8.190 nan 0.000 0.745 12 K N -1.115 119.260 120.400 -0.042 0.000 2.716 12 K HA 0.546 4.866 4.320 -0.000 0.000 0.249 12 K C 0.240 176.772 176.600 -0.112 0.000 1.004 12 K CA -0.328 55.960 56.287 0.003 0.000 0.968 12 K CB 0.991 33.575 32.500 0.140 0.000 1.214 12 K HN 0.250 nan 8.250 nan 0.000 0.476 13 R N 1.168 121.473 120.500 -0.324 0.000 2.316 13 R HA 0.115 4.455 4.340 -0.000 0.000 0.201 13 R C -0.695 175.082 176.300 -0.872 0.000 0.888 13 R CA -0.142 55.629 56.100 -0.548 0.000 1.041 13 R CB 0.471 30.505 30.300 -0.443 0.000 1.115 13 R HN 0.689 nan 8.270 nan 0.000 0.559 14 D N 1.183 120.969 120.400 -1.025 0.000 3.060 14 D HA -0.210 4.430 4.640 -0.000 0.000 0.209 14 D C -0.753 175.292 176.300 -0.424 0.000 1.232 14 D CA 0.803 54.463 54.000 -0.567 0.000 0.841 14 D CB -0.361 40.373 40.800 -0.110 0.000 0.863 14 D HN 0.335 nan 8.370 nan 0.000 0.389 15 W N 2.021 123.331 121.300 0.018 0.000 1.929 15 W HA 0.113 4.773 4.660 -0.000 0.000 0.513 15 W C 0.465 176.893 176.519 -0.153 0.000 0.800 15 W CA -0.229 57.039 57.345 -0.129 0.000 2.023 15 W CB -0.899 28.443 29.460 -0.197 0.000 1.670 15 W HN 0.289 nan 8.180 nan 0.000 0.257 16 Y N 0.241 120.490 120.300 -0.085 0.000 2.364 16 Y HA 0.255 4.805 4.550 -0.000 0.000 0.340 16 Y C 0.326 176.207 175.900 -0.031 0.000 0.975 16 Y CA -0.797 57.279 58.100 -0.039 0.000 1.089 16 Y CB 1.483 39.921 38.460 -0.037 0.000 1.192 16 Y HN -0.175 nan 8.280 nan 0.000 0.454 17 V N 6.434 126.445 119.914 0.160 0.000 2.397 17 V HA -0.011 4.109 4.120 -0.000 0.000 0.262 17 V C 0.404 176.609 176.094 0.186 0.000 1.047 17 V CA -0.368 62.014 62.300 0.137 0.000 1.003 17 V CB 0.144 32.020 31.823 0.088 0.000 1.037 17 V HN 0.663 nan 8.190 nan 0.000 0.480 18 V N 2.067 122.064 119.914 0.138 0.000 2.159 18 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 18 V C 1.406 177.550 176.094 0.084 0.000 1.762 18 V CA 0.371 62.731 62.300 0.101 0.000 1.708 18 V CB -1.280 30.584 31.823 0.068 0.000 1.484 18 V HN 0.957 nan 8.190 nan 0.000 0.512 19 D N 2.931 123.390 120.400 0.098 0.000 2.311 19 D HA -0.312 4.328 4.640 -0.000 0.000 0.204 19 D C 1.794 178.128 176.300 0.058 0.000 1.000 19 D CA 1.891 55.939 54.000 0.080 0.000 0.910 19 D CB 0.050 40.904 40.800 0.090 0.000 0.900 19 D HN 0.639 nan 8.370 nan 0.000 0.463 20 A N -0.011 122.838 122.820 0.048 0.000 2.139 20 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 20 A C 1.586 179.189 177.584 0.031 0.000 1.159 20 A CA 1.382 53.439 52.037 0.033 0.000 0.662 20 A CB -1.238 17.774 19.000 0.020 0.000 0.796 20 A HN 0.391 nan 8.150 nan 0.000 0.463 21 T N -0.344 114.233 114.554 0.038 0.000 2.596 21 T HA 0.262 4.612 4.350 -0.000 0.000 0.252 21 T C 1.582 176.301 174.700 0.033 0.000 1.033 21 T CA 1.551 63.673 62.100 0.037 0.000 1.215 21 T CB -0.711 68.184 68.868 0.044 0.000 1.011 21 T HN 1.754 nan 8.240 nan 0.000 0.498 22 G N 5.339 114.157 108.800 0.029 0.000 4.236 22 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.222 22 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.222 22 G C 1.003 175.918 174.900 0.024 0.000 1.354 22 G CA 1.047 46.163 45.100 0.027 0.000 0.966 22 G HN 1.021 nan 8.290 nan 0.000 0.624 23 K N 0.387 120.801 120.400 0.024 0.000 2.574 23 K HA 0.207 4.527 4.320 -0.000 0.000 0.193 23 K C 1.182 177.793 176.600 0.019 0.000 1.035 23 K CA 1.905 58.204 56.287 0.022 0.000 0.982 23 K CB 0.103 32.617 32.500 0.023 0.000 0.795 23 K HN 0.737 nan 8.250 nan 0.000 0.491 24 T N 0.366 114.931 114.554 0.018 0.000 4.645 24 T HA 0.053 4.403 4.350 -0.000 0.000 0.311 24 T C 0.531 175.239 174.700 0.014 0.000 0.904 24 T CA -0.471 61.638 62.100 0.014 0.000 0.907 24 T CB -0.193 68.682 68.868 0.012 0.000 0.959 24 T HN 0.176 nan 8.240 nan 0.000 0.417 25 L N 1.643 122.877 121.223 0.018 0.000 1.987 25 L HA -0.022 4.318 4.340 -0.000 0.000 0.230 25 L C 2.259 179.138 176.870 0.016 0.000 1.089 25 L CA 3.056 57.907 54.840 0.019 0.000 0.802 25 L CB -1.323 40.750 42.059 0.024 0.000 0.905 25 L HN 0.568 nan 8.230 nan 0.000 0.441 26 G N -0.643 108.168 108.800 0.018 0.000 2.708 26 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.210 26 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.210 26 G C 1.390 176.297 174.900 0.010 0.000 1.141 26 G CA 0.032 45.143 45.100 0.018 0.000 0.788 26 G HN 0.435 nan 8.290 nan 0.000 0.531 27 R N -0.474 120.029 120.500 0.006 0.000 2.200 27 R HA 0.263 4.603 4.340 -0.000 0.000 0.208 27 R C 1.630 177.926 176.300 -0.007 0.000 1.033 27 R CA 0.248 56.347 56.100 -0.001 0.000 1.000 27 R CB -0.264 30.036 30.300 -0.001 0.000 0.906 27 R HN 0.434 nan 8.270 nan 0.000 0.462 28 L N -0.889 120.331 121.223 -0.006 0.000 3.284 28 L HA 0.304 4.644 4.340 -0.000 0.000 0.294 28 L C 1.711 178.574 176.870 -0.011 0.000 1.183 28 L CA 0.197 55.029 54.840 -0.014 0.000 1.056 28 L CB 0.282 42.333 42.059 -0.012 0.000 1.513 28 L HN 0.020 nan 8.230 nan 0.000 0.601 29 A N 0.209 123.028 122.820 -0.002 0.000 1.930 29 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 29 A C 2.174 179.754 177.584 -0.006 0.000 1.175 29 A CA 2.213 54.248 52.037 -0.002 0.000 0.627 29 A CB -0.797 18.206 19.000 0.006 0.000 0.815 29 A HN 0.486 nan 8.150 nan 0.000 0.443 30 T N -2.273 112.278 114.554 -0.004 0.000 2.849 30 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 30 T C 0.939 175.629 174.700 -0.017 0.000 1.066 30 T CA 1.593 63.689 62.100 -0.007 0.000 1.130 30 T CB -0.108 68.757 68.868 -0.005 0.000 0.864 30 T HN 0.408 nan 8.240 nan 0.000 0.481 31 E N -0.303 119.882 120.200 -0.024 0.000 2.660 31 E HA 0.352 4.702 4.350 -0.000 0.000 0.216 31 E C 1.297 177.871 176.600 -0.044 0.000 0.986 31 E CA -0.266 56.112 56.400 -0.037 0.000 1.037 31 E CB 0.182 29.853 29.700 -0.048 0.000 1.041 31 E HN 0.291 nan 8.360 nan 0.000 0.480 32 L N 1.278 122.481 121.223 -0.034 0.000 2.127 32 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 32 L C 2.024 178.872 176.870 -0.037 0.000 1.089 32 L CA 1.702 56.523 54.840 -0.033 0.000 0.757 32 L CB -0.504 41.544 42.059 -0.020 0.000 0.899 32 L HN 0.137 nan 8.230 nan 0.000 0.434 33 A N -0.389 122.409 122.820 -0.036 0.000 1.842 33 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 33 A C 2.495 180.059 177.584 -0.034 0.000 1.206 33 A CA 2.181 54.197 52.037 -0.036 0.000 0.630 33 A CB -0.813 18.168 19.000 -0.031 0.000 0.839 33 A HN 0.433 nan 8.150 nan 0.000 0.447 34 R N -0.785 119.692 120.500 -0.038 0.000 2.170 34 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 34 R C 2.302 178.559 176.300 -0.072 0.000 1.145 34 R CA 1.851 57.922 56.100 -0.048 0.000 0.984 34 R CB -0.156 30.112 30.300 -0.054 0.000 0.869 34 R HN 0.529 nan 8.270 nan 0.000 0.455 35 R N 1.042 121.495 120.500 -0.077 0.000 2.055 35 R HA -0.101 4.238 4.340 -0.000 0.000 0.228 35 R C 2.207 178.475 176.300 -0.054 0.000 1.143 35 R CA 1.990 58.039 56.100 -0.084 0.000 0.945 35 R CB -1.005 29.248 30.300 -0.078 0.000 0.841 35 R HN 0.294 nan 8.270 nan 0.000 0.429 36 L N -0.161 121.037 121.223 -0.041 0.000 2.129 36 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 36 L C 2.383 179.238 176.870 -0.025 0.000 1.087 36 L CA 2.404 57.224 54.840 -0.033 0.000 0.757 36 L CB -0.807 41.233 42.059 -0.031 0.000 0.896 36 L HN 0.254 nan 8.230 nan 0.000 0.434 37 R N -0.239 120.250 120.500 -0.019 0.000 2.246 37 R HA 0.342 4.682 4.340 -0.000 0.000 0.199 37 R C 0.791 177.096 176.300 0.009 0.000 0.984 37 R CA 0.633 56.734 56.100 0.002 0.000 1.015 37 R CB 0.169 30.474 30.300 0.009 0.000 0.930 37 R HN 0.627 nan 8.270 nan 0.000 0.475 38 G N -0.677 108.113 108.800 -0.016 0.000 2.435 38 G HA2 0.094 4.054 3.960 -0.000 0.000 0.296 38 G HA3 0.094 4.054 3.960 -0.000 0.000 0.296 38 G C -0.827 174.018 174.900 -0.091 0.000 1.240 38 G CA -0.100 44.980 45.100 -0.033 0.000 0.872 38 G HN 0.089 nan 8.290 nan 0.000 0.480 39 K N -1.619 118.702 120.400 -0.132 0.000 3.861 39 K HA -0.423 3.897 4.320 -0.000 0.000 0.308 39 K C 1.105 177.544 176.600 -0.268 0.000 0.815 39 K CA 3.256 59.402 56.287 -0.236 0.000 1.291 39 K CB -1.618 30.672 32.500 -0.350 0.000 1.508 39 K HN 0.786 nan 8.250 nan 0.000 0.468 40 H N 0.143 119.191 119.070 -0.036 0.000 2.302 40 H HA 0.209 4.765 4.556 -0.000 0.000 0.252 40 H C 1.044 176.364 175.328 -0.014 0.000 1.017 40 H CA -0.022 56.009 56.048 -0.030 0.000 1.404 40 H CB -0.030 29.706 29.762 -0.043 0.000 1.394 40 H HN 0.309 nan 8.280 nan 0.000 0.560 41 K N 1.991 122.452 120.400 0.102 0.000 2.687 41 K HA 0.194 4.514 4.320 -0.000 0.000 0.197 41 K C 1.319 177.962 176.600 0.071 0.000 1.018 41 K CA 0.680 57.014 56.287 0.079 0.000 1.035 41 K CB 0.142 32.678 32.500 0.060 0.000 0.834 41 K HN 0.264 nan 8.250 nan 0.000 0.496 42 A N 2.281 125.125 122.820 0.040 0.000 2.206 42 A HA -0.129 4.191 4.320 -0.000 0.000 0.211 42 A C 1.850 179.453 177.584 0.031 0.000 1.158 42 A CA 0.688 52.744 52.037 0.032 0.000 0.761 42 A CB -0.449 18.552 19.000 0.002 0.000 0.801 42 A HN 0.681 nan 8.150 nan 0.000 0.473 43 E N -1.960 118.241 120.200 0.001 0.000 2.515 43 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 43 E C 0.688 177.167 176.600 -0.201 0.000 1.071 43 E CA 0.855 57.192 56.400 -0.105 0.000 0.880 43 E CB -0.238 29.359 29.700 -0.172 0.000 0.828 43 E HN 0.710 nan 8.360 nan 0.000 0.540 44 Y N 0.523 120.840 120.300 0.029 0.000 3.105 44 Y HA 0.201 4.750 4.550 -0.000 0.000 0.216 44 Y C 0.740 176.670 175.900 0.050 0.000 0.943 44 Y CA 0.476 58.593 58.100 0.028 0.000 1.535 44 Y CB 0.959 39.425 38.460 0.011 0.000 1.475 44 Y HN -0.078 nan 8.280 nan 0.000 0.435 45 T N 2.223 116.921 114.554 0.239 0.000 3.631 45 T HA 0.214 4.564 4.350 -0.000 0.000 0.256 45 T C -2.739 172.055 174.700 0.158 0.000 1.187 45 T CA -0.826 61.387 62.100 0.189 0.000 1.667 45 T CB 1.051 69.999 68.868 0.134 0.000 0.804 45 T HN 0.019 nan 8.240 nan 0.000 0.639 46 P HA 0.169 nan 4.420 nan 0.000 0.235 46 P C 0.138 177.551 177.300 0.189 0.000 1.725 46 P CA 0.304 63.477 63.100 0.121 0.000 0.894 46 P CB -0.200 31.547 31.700 0.077 0.000 1.704 47 H N -2.165 116.935 119.070 0.050 0.000 3.577 47 H HA 0.191 4.747 4.556 -0.000 0.000 0.241 47 H C -0.900 174.452 175.328 0.041 0.000 1.070 47 H CA 0.140 56.209 56.048 0.035 0.000 1.114 47 H CB 1.482 31.265 29.762 0.035 0.000 1.241 47 H HN -0.129 nan 8.280 nan 0.000 0.783 48 V N 1.174 121.110 119.914 0.036 0.000 2.888 48 V HA 0.101 4.221 4.120 -0.000 0.000 0.309 48 V C 0.523 176.625 176.094 0.014 0.000 1.114 48 V CA 0.362 62.663 62.300 0.002 0.000 0.940 48 V CB 1.983 33.886 31.823 0.133 0.000 1.021 48 V HN 0.593 nan 8.190 nan 0.000 0.426 49 D N 1.215 121.607 120.400 -0.014 0.000 2.673 49 D HA -0.239 4.401 4.640 -0.000 0.000 0.182 49 D C 0.897 177.181 176.300 -0.027 0.000 1.212 49 D CA 2.243 56.233 54.000 -0.018 0.000 1.088 49 D CB -0.378 40.417 40.800 -0.009 0.000 1.101 49 D HN 0.699 nan 8.370 nan 0.000 0.409 50 T N -1.226 113.314 114.554 -0.023 0.000 2.748 50 T HA 0.531 4.881 4.350 -0.000 0.000 0.304 50 T C 0.367 175.049 174.700 -0.030 0.000 1.041 50 T CA 0.334 62.418 62.100 -0.027 0.000 1.033 50 T CB 0.970 69.831 68.868 -0.013 0.000 0.995 50 T HN 0.413 nan 8.240 nan 0.000 0.536 51 G N 0.681 109.465 108.800 -0.028 0.000 2.642 51 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 51 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 51 G C -1.769 173.118 174.900 -0.021 0.000 1.341 51 G CA -0.548 44.539 45.100 -0.022 0.000 0.916 51 G HN 0.764 nan 8.290 nan 0.000 0.474 52 D N -1.888 118.508 120.400 -0.007 0.000 2.583 52 D HA 0.478 5.118 4.640 -0.000 0.000 0.248 52 D C -1.789 174.559 176.300 0.080 0.000 1.209 52 D CA -0.564 53.426 54.000 -0.017 0.000 0.848 52 D CB 2.081 42.868 40.800 -0.023 0.000 1.431 52 D HN 0.364 nan 8.370 nan 0.000 0.436 53 Y N 2.809 123.022 120.300 -0.145 0.000 2.544 53 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 53 Y C -0.735 175.148 175.900 -0.029 0.000 1.089 53 Y CA -1.084 56.983 58.100 -0.054 0.000 1.230 53 Y CB 0.357 38.852 38.460 0.059 0.000 1.101 53 Y HN 0.375 nan 8.280 nan 0.000 0.641 54 I N 1.886 122.520 120.570 0.107 0.000 2.575 54 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 54 I C -0.554 175.599 176.117 0.059 0.000 1.085 54 I CA -0.381 60.945 61.300 0.043 0.000 1.403 54 I CB 0.649 38.687 38.000 0.064 0.000 1.409 54 I HN 0.212 nan 8.210 nan 0.000 0.557 55 I N 6.455 127.037 120.570 0.020 0.000 2.328 55 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 55 I C 0.294 176.482 176.117 0.117 0.000 1.012 55 I CA -0.672 60.655 61.300 0.045 0.000 1.195 55 I CB 0.984 38.964 38.000 -0.034 0.000 1.350 55 I HN 0.405 nan 8.210 nan 0.000 0.464 56 V N 6.975 126.982 119.914 0.155 0.000 2.924 56 V HA 0.154 4.274 4.120 -0.000 0.000 0.305 56 V C 0.743 176.931 176.094 0.157 0.000 1.073 56 V CA 0.049 62.433 62.300 0.142 0.000 1.098 56 V CB 2.035 33.939 31.823 0.135 0.000 1.000 56 V HN 0.731 nan 8.190 nan 0.000 0.484 57 L N 2.382 123.681 121.223 0.126 0.000 2.406 57 L HA 0.470 4.810 4.340 -0.000 0.000 0.228 57 L C 0.212 177.128 176.870 0.077 0.000 1.081 57 L CA 0.851 55.759 54.840 0.113 0.000 1.089 57 L CB 0.338 42.465 42.059 0.113 0.000 2.191 57 L HN 0.754 nan 8.230 nan 0.000 0.520 58 N N -1.881 116.859 118.700 0.066 0.000 2.509 58 N HA 0.746 5.486 4.740 -0.000 0.000 0.280 58 N C -0.077 175.463 175.510 0.049 0.000 1.306 58 N CA 0.192 53.272 53.050 0.051 0.000 0.782 58 N CB 2.135 40.645 38.487 0.038 0.000 1.493 58 N HN 0.132 nan 8.380 nan 0.000 0.498 59 A N -0.444 122.400 122.820 0.040 0.000 1.780 59 A HA 0.039 4.359 4.320 -0.000 0.000 0.208 59 A C 1.206 178.808 177.584 0.029 0.000 1.761 59 A CA 0.264 52.322 52.037 0.034 0.000 1.183 59 A CB -0.307 18.712 19.000 0.031 0.000 1.162 59 A HN 0.804 nan 8.150 nan 0.000 0.472 60 D N 1.156 121.573 120.400 0.029 0.000 2.310 60 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 60 D C 0.051 176.370 176.300 0.032 0.000 0.965 60 D CA 0.610 54.627 54.000 0.029 0.000 0.879 60 D CB -0.237 40.579 40.800 0.027 0.000 0.921 60 D HN 0.360 nan 8.370 nan 0.000 0.510 61 K N 1.469 121.887 120.400 0.030 0.000 2.110 61 K HA 0.109 4.429 4.320 -0.000 0.000 0.260 61 K C 1.288 177.908 176.600 0.033 0.000 1.126 61 K CA -0.215 56.091 56.287 0.031 0.000 1.005 61 K CB 1.275 33.792 32.500 0.028 0.000 1.336 61 K HN 0.099 nan 8.250 nan 0.000 0.369 62 V N -0.394 119.542 119.914 0.037 0.000 3.235 62 V HA -0.012 4.108 4.120 -0.000 0.000 0.259 62 V C 1.699 177.816 176.094 0.039 0.000 1.133 62 V CA 0.959 63.283 62.300 0.040 0.000 1.128 62 V CB -0.330 31.524 31.823 0.052 0.000 0.757 62 V HN 0.727 nan 8.190 nan 0.000 0.469 63 A N 0.107 122.948 122.820 0.035 0.000 1.363 63 A HA -0.432 3.888 4.320 -0.000 0.000 0.385 63 A C 2.109 179.712 177.584 0.033 0.000 5.474 63 A CA 4.376 56.431 52.037 0.031 0.000 1.081 63 A CB -1.700 17.315 19.000 0.025 0.000 1.371 63 A HN 1.605 nan 8.150 nan 0.000 0.692 64 V N -2.721 117.213 119.914 0.033 0.000 0.600 64 V HA -0.385 3.735 4.120 -0.000 0.000 0.062 64 V C 1.399 177.510 176.094 0.028 0.000 2.720 64 V CA 3.246 65.568 62.300 0.036 0.000 3.715 64 V CB -2.391 29.464 31.823 0.053 0.000 1.182 64 V HN 2.813 nan 8.190 nan 0.000 1.140 65 T N -1.967 112.599 114.554 0.021 0.000 3.433 65 T HA 0.226 4.576 4.350 -0.000 0.000 0.412 65 T C 0.481 175.187 174.700 0.009 0.000 0.768 65 T CA 1.360 63.468 62.100 0.014 0.000 2.077 65 T CB -2.013 66.863 68.868 0.012 0.000 1.700 65 T HN 2.628 nan 8.240 nan 0.000 0.666 66 G N 0.125 108.929 108.800 0.007 0.000 2.466 66 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 66 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 66 G C 0.114 175.008 174.900 -0.010 0.000 1.460 66 G CA -0.220 44.879 45.100 -0.002 0.000 0.791 66 G HN 0.244 nan 8.290 nan 0.000 0.505 67 N N -0.211 118.476 118.700 -0.022 0.000 2.258 67 N HA -0.176 4.564 4.740 -0.000 0.000 0.187 67 N C 2.340 177.818 175.510 -0.054 0.000 1.012 67 N CA 2.087 55.113 53.050 -0.040 0.000 0.870 67 N CB -0.148 38.312 38.487 -0.045 0.000 0.977 67 N HN 0.641 nan 8.380 nan 0.000 0.434 68 K N 0.229 120.606 120.400 -0.039 0.000 2.107 68 K HA -0.296 4.024 4.320 -0.000 0.000 0.211 68 K C 2.037 178.623 176.600 -0.024 0.000 1.049 68 K CA 1.437 57.703 56.287 -0.034 0.000 0.927 68 K CB -0.455 32.040 32.500 -0.009 0.000 0.714 68 K HN 0.161 nan 8.250 nan 0.000 0.452 69 R N 0.957 121.458 120.500 0.002 0.000 2.133 69 R HA -0.131 4.209 4.340 -0.000 0.000 0.247 69 R C 1.585 177.908 176.300 0.039 0.000 1.151 69 R CA 2.230 58.352 56.100 0.037 0.000 0.971 69 R CB -0.319 30.003 30.300 0.037 0.000 0.866 69 R HN 0.640 nan 8.270 nan 0.000 0.447 70 T N -3.313 111.212 114.554 -0.048 0.000 3.092 70 T HA 0.089 4.439 4.350 -0.000 0.000 0.258 70 T C 0.283 174.617 174.700 -0.610 0.000 1.031 70 T CA 0.362 62.385 62.100 -0.127 0.000 0.925 70 T CB 0.372 69.188 68.868 -0.087 0.000 1.036 70 T HN 0.479 nan 8.240 nan 0.000 0.544 71 D N -1.107 118.962 120.400 -0.553 0.000 2.497 71 D HA 0.165 4.805 4.640 -0.000 0.000 0.256 71 D C 0.274 176.413 176.300 -0.268 0.000 1.273 71 D CA -0.473 53.013 54.000 -0.856 0.000 0.812 71 D CB 0.080 40.505 40.800 -0.624 0.000 1.190 71 D HN 0.017 nan 8.370 nan 0.000 0.524 72 K N 1.617 121.998 120.400 -0.031 0.000 2.316 72 K HA 0.347 4.667 4.320 -0.000 0.000 0.289 72 K C -0.679 175.976 176.600 0.091 0.000 1.070 72 K CA -0.504 55.788 56.287 0.008 0.000 0.928 72 K CB 0.815 33.271 32.500 -0.073 0.000 1.039 72 K HN 0.031 nan 8.250 nan 0.000 0.480 73 V N 5.323 125.260 119.914 0.038 0.000 3.083 73 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 73 V C -0.380 175.485 176.094 -0.381 0.000 1.077 73 V CA -0.295 61.985 62.300 -0.033 0.000 1.073 73 V CB 0.444 32.283 31.823 0.027 0.000 1.081 73 V HN 0.626 nan 8.190 nan 0.000 0.474 74 Y N 1.699 122.087 120.300 0.148 0.000 2.485 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.345 74 Y C -0.411 175.629 175.900 0.233 0.000 0.998 74 Y CA -0.902 57.303 58.100 0.176 0.000 1.059 74 Y CB 1.827 40.340 38.460 0.089 0.000 1.234 74 Y HN 0.635 nan 8.280 nan 0.000 0.461 75 Y N -0.624 119.745 120.300 0.115 0.000 2.406 75 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 75 Y C -0.465 175.456 175.900 0.035 0.000 0.975 75 Y CA -1.239 56.864 58.100 0.004 0.000 1.056 75 Y CB 0.966 39.277 38.460 -0.248 0.000 1.210 75 Y HN 0.807 nan 8.280 nan 0.000 0.448 76 H N 1.734 120.727 119.070 -0.127 0.000 2.800 76 H HA 0.145 4.701 4.556 -0.000 0.000 0.257 76 H C -0.155 175.213 175.328 0.067 0.000 0.967 76 H CA 0.285 56.273 56.048 -0.099 0.000 1.192 76 H CB 0.334 30.079 29.762 -0.029 0.000 1.441 76 H HN 1.010 nan 8.280 nan 0.000 0.461 77 H N 1.517 120.686 119.070 0.164 0.000 2.636 77 H HA -0.165 4.391 4.556 -0.000 0.000 0.312 77 H C 1.539 176.914 175.328 0.078 0.000 1.106 77 H CA 0.072 56.188 56.048 0.114 0.000 1.139 77 H CB -0.820 29.033 29.762 0.151 0.000 1.423 77 H HN 0.547 nan 8.280 nan 0.000 0.407 78 T N -3.616 111.035 114.554 0.162 0.000 2.848 78 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 78 T C 1.837 176.564 174.700 0.045 0.000 1.081 78 T CA 1.288 63.441 62.100 0.088 0.000 1.125 78 T CB -0.067 68.828 68.868 0.046 0.000 0.848 78 T HN 0.562 nan 8.240 nan 0.000 0.503 79 G N 0.328 109.139 108.800 0.018 0.000 2.600 79 G HA2 0.208 4.168 3.960 -0.000 0.000 0.225 79 G HA3 0.208 4.168 3.960 -0.000 0.000 0.225 79 G C 0.107 175.019 174.900 0.020 0.000 1.623 79 G CA -0.294 44.756 45.100 -0.084 0.000 0.903 79 G HN 0.565 nan 8.290 nan 0.000 0.574 80 H N 1.657 120.737 119.070 0.017 0.000 2.317 80 H HA 0.218 4.774 4.556 0.000 0.000 0.231 80 H C 1.239 176.576 175.328 0.015 0.000 1.442 80 H CA -0.729 55.329 56.048 0.015 0.000 1.336 80 H CB -0.217 29.546 29.762 0.002 0.000 1.533 80 H HN 0.504 nan 8.280 nan 0.000 0.522 81 I N -2.016 118.658 120.570 0.173 0.000 5.742 81 I HA -0.376 3.794 4.170 -0.000 0.000 0.228 81 I C 0.922 177.047 176.117 0.014 0.000 1.807 81 I CA 1.509 62.904 61.300 0.158 0.000 1.937 81 I CB -1.812 36.269 38.000 0.135 0.000 3.356 81 I HN 0.629 nan 8.210 nan 0.000 0.226 82 G N 0.471 109.202 108.800 -0.116 0.000 4.039 82 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 82 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 82 G C 2.055 176.771 174.900 -0.307 0.000 1.391 82 G CA 2.305 47.126 45.100 -0.465 0.000 0.920 82 G HN 2.356 nan 8.290 nan 0.000 0.599 83 G N 0.926 109.584 108.800 -0.237 0.000 5.306 83 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.318 83 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.318 83 G C 0.869 175.715 174.900 -0.091 0.000 1.413 83 G CA 1.912 46.953 45.100 -0.099 0.000 0.981 83 G HN 2.280 nan 8.290 nan 0.000 0.788 84 I N 1.231 121.748 120.570 -0.089 0.000 2.671 84 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 84 I C 0.674 176.736 176.117 -0.093 0.000 1.148 84 I CA -0.107 61.154 61.300 -0.065 0.000 1.386 84 I CB 0.189 38.160 38.000 -0.047 0.000 1.406 84 I HN 0.314 nan 8.210 nan 0.000 0.540 85 K N 5.253 125.648 120.400 -0.009 0.000 2.318 85 K HA 0.485 4.805 4.320 -0.000 0.000 0.243 85 K C -0.325 176.356 176.600 0.136 0.000 1.047 85 K CA -0.712 55.653 56.287 0.130 0.000 0.937 85 K CB 0.573 33.169 32.500 0.160 0.000 1.225 85 K HN 0.655 nan 8.250 nan 0.000 0.506 86 Q N -1.184 118.731 119.800 0.191 0.000 2.421 86 Q HA 0.524 4.864 4.340 -0.000 0.000 0.280 86 Q C -1.137 174.880 176.000 0.028 0.000 1.085 86 Q CA -0.592 55.263 55.803 0.087 0.000 0.807 86 Q CB 2.191 30.989 28.738 0.101 0.000 1.405 86 Q HN 0.713 nan 8.270 nan 0.000 0.419 87 A N 1.007 123.775 122.820 -0.087 0.000 2.596 87 A HA 0.178 4.498 4.320 -0.000 0.000 0.276 87 A C 0.100 177.304 177.584 -0.633 0.000 0.962 87 A CA -0.183 51.707 52.037 -0.246 0.000 1.010 87 A CB 0.779 19.701 19.000 -0.130 0.000 1.220 87 A HN 0.525 nan 8.150 nan 0.000 0.549 88 T N 0.097 114.376 114.554 -0.459 0.000 2.856 88 T HA 0.516 4.866 4.350 -0.000 0.000 0.306 88 T C -0.215 174.127 174.700 -0.597 0.000 1.062 88 T CA 0.667 62.444 62.100 -0.539 0.000 1.083 88 T CB -0.055 68.706 68.868 -0.178 0.000 0.984 88 T HN 0.189 nan 8.240 nan 0.000 0.542 89 F N 0.178 120.174 119.950 0.078 0.000 2.712 89 F HA 0.486 5.012 4.527 -0.000 0.000 0.367 89 F C 1.694 177.563 175.800 0.115 0.000 1.132 89 F CA -1.030 57.015 58.000 0.075 0.000 1.066 89 F CB 0.644 39.665 39.000 0.035 0.000 1.416 89 F HN 0.611 nan 8.300 nan 0.000 0.515 90 E N 0.341 120.736 120.200 0.325 0.000 2.046 90 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 90 E C 1.417 178.125 176.600 0.180 0.000 0.982 90 E CA 1.491 58.053 56.400 0.271 0.000 0.800 90 E CB -0.269 29.582 29.700 0.251 0.000 0.756 90 E HN 0.773 nan 8.360 nan 0.000 0.449 91 E N 0.415 120.707 120.200 0.153 0.000 2.516 91 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 91 E C 1.753 178.415 176.600 0.104 0.000 1.069 91 E CA 0.470 56.937 56.400 0.111 0.000 0.876 91 E CB 0.053 29.804 29.700 0.085 0.000 0.843 91 E HN 0.103 nan 8.360 nan 0.000 0.530 92 M N 0.280 119.954 119.600 0.123 0.000 2.615 92 M HA 0.263 4.743 4.480 -0.000 0.000 0.262 92 M C 1.702 178.042 176.300 0.068 0.000 1.198 92 M CA 0.578 55.934 55.300 0.093 0.000 1.165 92 M CB 0.234 32.898 32.600 0.105 0.000 1.310 92 M HN 0.267 nan 8.290 nan 0.000 0.494 93 I N -0.278 120.341 120.570 0.082 0.000 2.400 93 I HA -0.034 4.136 4.170 -0.000 0.000 0.248 93 I C 1.944 178.091 176.117 0.050 0.000 1.109 93 I CA 0.965 62.305 61.300 0.066 0.000 1.425 93 I CB -0.106 37.950 38.000 0.094 0.000 1.094 93 I HN 0.263 nan 8.210 nan 0.000 0.425 94 A N 0.944 123.800 122.820 0.059 0.000 2.139 94 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 94 A C 2.107 179.711 177.584 0.032 0.000 1.159 94 A CA 1.111 53.173 52.037 0.041 0.000 0.662 94 A CB -0.617 18.415 19.000 0.053 0.000 0.796 94 A HN 0.364 nan 8.150 nan 0.000 0.463 95 R N -0.407 120.113 120.500 0.034 0.000 2.127 95 R HA -0.091 4.249 4.340 -0.000 0.000 0.238 95 R C 1.157 177.468 176.300 0.020 0.000 1.134 95 R CA 1.121 57.237 56.100 0.027 0.000 0.975 95 R CB -0.488 29.828 30.300 0.027 0.000 0.865 95 R HN 0.629 nan 8.270 nan 0.000 0.447 96 R N 1.917 122.427 120.500 0.017 0.000 2.387 96 R HA 0.228 4.568 4.340 -0.000 0.000 0.314 96 R C -2.398 173.905 176.300 0.006 0.000 0.958 96 R CA -1.861 54.245 56.100 0.009 0.000 0.846 96 R CB 1.529 31.831 30.300 0.003 0.000 1.147 96 R HN -0.153 nan 8.270 nan 0.000 0.447 97 P HA 0.048 nan 4.420 nan 0.000 0.271 97 P C -0.851 176.443 177.300 -0.011 0.000 1.380 97 P CA 0.314 63.412 63.100 -0.002 0.000 0.992 97 P CB 1.229 32.929 31.700 0.000 0.000 1.230 98 E N 3.620 123.813 120.200 -0.011 0.000 2.357 98 E HA 0.174 4.524 4.350 -0.000 0.000 0.190 98 E C 1.019 177.621 176.600 0.002 0.000 1.022 98 E CA -0.054 56.342 56.400 -0.008 0.000 1.068 98 E CB 0.677 30.376 29.700 -0.002 0.000 1.465 98 E HN 0.188 nan 8.360 nan 0.000 0.503 99 R N -1.086 119.416 120.500 0.004 0.000 2.333 99 R HA 0.080 4.420 4.340 -0.000 0.000 0.082 99 R C -0.091 176.183 176.300 -0.043 0.000 0.528 99 R CA 0.236 56.346 56.100 0.018 0.000 0.877 99 R CB 0.846 31.194 30.300 0.080 0.000 1.050 99 R HN 0.239 nan 8.270 nan 0.000 0.526 100 V N 0.050 119.890 119.914 -0.124 0.000 3.487 100 V HA 0.187 4.307 4.120 -0.000 0.000 0.263 100 V C -0.018 175.809 176.094 -0.446 0.000 1.722 100 V CA 0.310 62.425 62.300 -0.309 0.000 1.066 100 V CB 1.247 32.815 31.823 -0.425 0.000 0.905 100 V HN 0.178 nan 8.190 nan 0.000 0.387 101 I N 0.607 121.014 120.570 -0.271 0.000 4.240 101 I HA 0.356 4.526 4.170 -0.000 0.000 0.331 101 I C 1.407 177.477 176.117 -0.079 0.000 1.381 101 I CA 0.922 62.104 61.300 -0.197 0.000 1.136 101 I CB 0.649 38.576 38.000 -0.122 0.000 1.137 101 I HN 0.417 nan 8.210 nan 0.000 0.411 102 E N -0.439 119.720 120.200 -0.068 0.000 2.614 102 E HA 0.074 4.424 4.350 -0.000 0.000 0.201 102 E C 1.615 178.205 176.600 -0.017 0.000 0.889 102 E CA 0.374 56.758 56.400 -0.026 0.000 1.564 102 E CB -0.859 28.833 29.700 -0.014 0.000 1.623 102 E HN 0.244 nan 8.360 nan 0.000 0.898 103 I N 2.085 122.639 120.570 -0.027 0.000 2.439 103 I HA 0.109 4.279 4.170 -0.000 0.000 0.251 103 I C 1.887 177.992 176.117 -0.021 0.000 1.139 103 I CA 1.748 63.039 61.300 -0.016 0.000 1.438 103 I CB -0.183 37.808 38.000 -0.014 0.000 1.085 103 I HN 0.329 nan 8.210 nan 0.000 0.427 104 A N -0.745 122.056 122.820 -0.032 0.000 1.473 104 A HA -0.394 3.926 4.320 -0.000 0.000 0.223 104 A C 2.065 179.627 177.584 -0.036 0.000 0.365 104 A CA 2.598 54.618 52.037 -0.029 0.000 1.096 104 A CB -2.537 16.455 19.000 -0.014 0.000 1.465 104 A HN 0.395 nan 8.150 nan 0.000 0.719 105 V N 0.801 120.690 119.914 -0.041 0.000 2.660 105 V HA -0.313 3.807 4.120 -0.000 0.000 0.257 105 V C 2.308 178.358 176.094 -0.073 0.000 1.088 105 V CA 2.958 65.224 62.300 -0.057 0.000 1.106 105 V CB -0.947 30.834 31.823 -0.070 0.000 0.686 105 V HN 0.801 nan 8.190 nan 0.000 0.481 106 K N 1.955 122.313 120.400 -0.070 0.000 2.097 106 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 106 K C 1.898 178.467 176.600 -0.051 0.000 1.052 106 K CA 2.367 58.616 56.287 -0.064 0.000 0.932 106 K CB -1.094 31.367 32.500 -0.064 0.000 0.716 106 K HN 0.488 nan 8.250 nan 0.000 0.455 107 G N -1.540 107.238 108.800 -0.037 0.000 2.838 107 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.210 107 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.210 107 G C 1.243 176.134 174.900 -0.015 0.000 1.153 107 G CA 0.245 45.336 45.100 -0.015 0.000 0.778 107 G HN 0.171 nan 8.290 nan 0.000 0.539 108 M N -0.097 119.488 119.600 -0.026 0.000 2.615 108 M HA 0.379 4.859 4.480 -0.000 0.000 0.262 108 M C 0.677 176.958 176.300 -0.032 0.000 1.198 108 M CA 0.571 55.857 55.300 -0.024 0.000 1.165 108 M CB 0.001 32.587 32.600 -0.024 0.000 1.310 108 M HN -0.010 nan 8.290 nan 0.000 0.494 109 L N 3.074 124.266 121.223 -0.051 0.000 2.475 109 L HA 0.213 4.553 4.340 -0.000 0.000 0.253 109 L C -1.579 175.254 176.870 -0.063 0.000 1.137 109 L CA -0.875 53.926 54.840 -0.065 0.000 1.058 109 L CB 0.091 42.092 42.059 -0.097 0.000 1.382 109 L HN -0.015 nan 8.230 nan 0.000 0.416 110 P HA 0.140 nan 4.420 nan 0.000 0.267 110 P C 0.616 177.902 177.300 -0.024 0.000 1.289 110 P CA 0.227 63.310 63.100 -0.029 0.000 0.866 110 P CB 0.707 32.399 31.700 -0.013 0.000 1.309 111 K N -1.185 119.200 120.400 -0.025 0.000 2.424 111 K HA 0.369 4.689 4.320 -0.000 0.000 0.200 111 K C 1.370 177.967 176.600 -0.006 0.000 1.279 111 K CA 0.967 57.247 56.287 -0.012 0.000 0.918 111 K CB 0.658 33.154 32.500 -0.007 0.000 1.287 111 K HN 0.108 nan 8.250 nan 0.000 0.502 112 G N 0.689 109.474 108.800 -0.026 0.000 3.638 112 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.196 112 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.196 112 G C -2.421 172.458 174.900 -0.035 0.000 1.315 112 G CA -0.754 44.335 45.100 -0.018 0.000 0.944 112 G HN 0.047 nan 8.290 nan 0.000 0.434 113 P HA 0.231 nan 4.420 nan 0.000 0.262 113 P C 1.025 178.287 177.300 -0.063 0.000 1.151 113 P CA 1.292 64.371 63.100 -0.034 0.000 0.757 113 P CB 0.552 32.238 31.700 -0.024 0.000 0.754 114 L N 3.687 124.870 121.223 -0.066 0.000 4.749 114 L HA -0.300 4.040 4.340 -0.000 0.000 0.383 114 L C 1.809 178.614 176.870 -0.108 0.000 0.807 114 L CA 2.921 57.710 54.840 -0.085 0.000 2.464 114 L CB -2.103 39.892 42.059 -0.107 0.000 0.940 114 L HN 0.563 nan 8.230 nan 0.000 0.659 115 G N -0.480 108.234 108.800 -0.143 0.000 2.535 115 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 115 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 115 G C 1.172 175.887 174.900 -0.308 0.000 1.122 115 G CA 0.777 45.727 45.100 -0.250 0.000 0.769 115 G HN 0.823 nan 8.290 nan 0.000 0.549 116 R N -0.265 120.161 120.500 -0.122 0.000 2.377 116 R HA 0.350 4.689 4.340 -0.000 0.000 0.207 116 R C 1.528 177.908 176.300 0.134 0.000 1.075 116 R CA 1.351 57.477 56.100 0.043 0.000 1.035 116 R CB -0.082 30.259 30.300 0.070 0.000 0.857 116 R HN 0.151 nan 8.270 nan 0.000 0.475 117 A N -0.439 122.399 122.820 0.031 0.000 2.628 117 A HA 0.384 4.704 4.320 -0.000 0.000 0.267 117 A C 0.751 178.370 177.584 0.058 0.000 1.159 117 A CA -0.439 51.650 52.037 0.086 0.000 0.972 117 A CB 0.646 19.669 19.000 0.039 0.000 1.211 117 A HN 0.268 nan 8.150 nan 0.000 0.576 118 M N -0.874 118.698 119.600 -0.046 0.000 2.875 118 M HA 0.492 4.972 4.480 -0.000 0.000 0.403 118 M C -0.011 176.236 176.300 -0.089 0.000 1.304 118 M CA -0.764 54.498 55.300 -0.063 0.000 0.854 118 M CB -0.904 31.634 32.600 -0.104 0.000 1.415 118 M HN 0.275 nan 8.290 nan 0.000 0.505 119 F N 0.166 120.101 119.950 -0.025 0.000 2.026 119 F HA -0.101 4.426 4.527 -0.000 0.000 0.296 119 F C 2.066 177.849 175.800 -0.028 0.000 1.133 119 F CA 1.685 59.669 58.000 -0.027 0.000 1.188 119 F CB -0.031 38.952 39.000 -0.030 0.000 0.968 119 F HN 0.160 nan 8.300 nan 0.000 0.476 120 R N -0.234 120.358 120.500 0.154 0.000 2.613 120 R HA 0.076 4.416 4.340 -0.000 0.000 0.361 120 R C 1.325 177.630 176.300 0.009 0.000 1.072 120 R CA -0.043 56.095 56.100 0.063 0.000 1.089 120 R CB 0.207 30.525 30.300 0.030 0.000 1.343 120 R HN -0.055 nan 8.270 nan 0.000 0.571 121 K N 0.891 121.289 120.400 -0.004 0.000 2.211 121 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 121 K C 1.693 178.248 176.600 -0.076 0.000 1.050 121 K CA 0.963 57.192 56.287 -0.096 0.000 0.945 121 K CB -0.086 32.379 32.500 -0.059 0.000 0.732 121 K HN 0.378 nan 8.250 nan 0.000 0.451 122 L N -1.914 119.369 121.223 0.100 0.000 2.650 122 L HA 0.072 4.412 4.340 -0.000 0.000 0.235 122 L C 0.058 177.069 176.870 0.235 0.000 1.149 122 L CA 0.357 55.344 54.840 0.246 0.000 0.887 122 L CB -0.062 42.102 42.059 0.176 0.000 1.021 122 L HN -0.034 nan 8.230 nan 0.000 0.441 123 K N -0.327 120.154 120.400 0.134 0.000 5.191 123 K HA -0.311 4.009 4.320 -0.000 0.000 0.418 123 K C 1.287 177.873 176.600 -0.023 0.000 0.479 123 K CA 2.654 58.996 56.287 0.092 0.000 1.786 123 K CB -2.301 30.360 32.500 0.268 0.000 1.038 123 K HN 1.018 nan 8.250 nan 0.000 0.609 124 V N -3.661 116.278 119.914 0.042 0.000 2.745 124 V HA -0.341 3.779 4.120 -0.000 0.000 0.150 124 V C 0.575 176.639 176.094 -0.050 0.000 0.454 124 V CA 1.752 64.056 62.300 0.006 0.000 1.212 124 V CB -2.858 28.949 31.823 -0.026 0.000 1.411 124 V HN 0.295 nan 8.190 nan 0.000 1.061 125 Y N 0.843 121.193 120.300 0.083 0.000 2.865 125 Y HA 0.412 4.962 4.550 0.000 0.000 0.338 125 Y C 0.988 176.935 175.900 0.078 0.000 1.269 125 Y CA 1.031 59.179 58.100 0.079 0.000 1.585 125 Y CB 0.220 38.733 38.460 0.088 0.000 1.224 125 Y HN 0.817 nan 8.280 nan 0.000 0.554 126 A N 2.776 125.718 122.820 0.204 0.000 2.353 126 A HA 0.713 5.033 4.320 -0.000 0.000 0.299 126 A C 0.498 178.152 177.584 0.116 0.000 1.089 126 A CA 0.030 52.144 52.037 0.129 0.000 0.736 126 A CB 0.982 20.030 19.000 0.081 0.000 1.195 126 A HN 1.137 nan 8.150 nan 0.000 0.447 127 G N 2.223 111.072 108.800 0.081 0.000 2.925 127 G HA2 0.059 4.019 3.960 -0.000 0.000 0.224 127 G HA3 0.059 4.019 3.960 -0.000 0.000 0.224 127 G C 0.091 175.003 174.900 0.020 0.000 1.015 127 G CA 0.187 45.322 45.100 0.058 0.000 1.026 127 G HN 1.215 nan 8.290 nan 0.000 0.608 128 N N -0.480 118.208 118.700 -0.020 0.000 1.527 128 N HA -0.236 4.504 4.740 -0.000 0.000 0.109 128 N C 1.295 176.620 175.510 -0.309 0.000 0.829 128 N CA 1.741 54.729 53.050 -0.104 0.000 0.846 128 N CB -0.815 37.645 38.487 -0.045 0.000 0.864 128 N HN 0.408 nan 8.380 nan 0.000 0.691 129 E N -0.523 119.476 120.200 -0.334 0.000 2.209 129 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 129 E C 1.616 178.075 176.600 -0.234 0.000 0.993 129 E CA 1.377 57.474 56.400 -0.504 0.000 0.819 129 E CB -0.288 29.324 29.700 -0.146 0.000 0.745 129 E HN 0.513 nan 8.360 nan 0.000 0.477 130 H N 0.186 119.156 119.070 -0.167 0.000 2.518 130 H HA -0.033 4.523 4.556 -0.000 0.000 0.289 130 H C 0.907 176.186 175.328 -0.082 0.000 1.051 130 H CA 1.006 57.001 56.048 -0.087 0.000 1.280 130 H CB 0.284 30.013 29.762 -0.055 0.000 1.380 130 H HN -0.077 nan 8.280 nan 0.000 0.566 131 N N -0.317 118.370 118.700 -0.022 0.000 2.517 131 N HA -0.014 4.726 4.740 -0.000 0.000 0.285 131 N C -0.930 174.595 175.510 0.025 0.000 1.528 131 N CA -0.202 52.851 53.050 0.005 0.000 0.892 131 N CB -0.176 38.377 38.487 0.111 0.000 1.356 131 N HN 0.259 nan 8.380 nan 0.000 0.495 132 H N 0.427 119.492 119.070 -0.008 0.000 3.663 132 H HA 0.211 4.766 4.556 -0.000 0.000 0.250 132 H C 1.223 176.522 175.328 -0.047 0.000 1.363 132 H CA 0.067 56.113 56.048 -0.004 0.000 1.259 132 H CB -0.527 29.230 29.762 -0.009 0.000 1.435 132 H HN 0.328 nan 8.280 nan 0.000 0.692 133 A N 0.204 123.017 122.820 -0.012 0.000 2.259 133 A HA 0.126 4.446 4.320 -0.000 0.000 0.212 133 A C 1.815 179.394 177.584 -0.009 0.000 1.178 133 A CA 0.660 52.580 52.037 -0.194 0.000 0.734 133 A CB -0.316 18.206 19.000 -0.797 0.000 0.774 133 A HN 0.527 nan 8.150 nan 0.000 0.481 134 A N -0.569 122.328 122.820 0.127 0.000 2.261 134 A HA 0.293 4.613 4.320 -0.000 0.000 0.275 134 A C 0.706 178.381 177.584 0.152 0.000 1.246 134 A CA 0.041 52.210 52.037 0.219 0.000 0.810 134 A CB -0.279 18.833 19.000 0.187 0.000 1.168 134 A HN 0.555 nan 8.150 nan 0.000 0.506 135 Q N -0.437 119.489 119.800 0.211 0.000 2.478 135 Q HA -0.095 4.245 4.340 -0.000 0.000 0.323 135 Q C 0.809 176.807 176.000 -0.003 0.000 1.087 135 Q CA 0.202 56.078 55.803 0.122 0.000 1.056 135 Q CB 0.379 29.190 28.738 0.122 0.000 1.018 135 Q HN 0.685 nan 8.270 nan 0.000 0.387 136 Q N 3.419 123.208 119.800 -0.019 0.000 2.020 136 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 136 Q C -1.042 174.908 176.000 -0.085 0.000 0.982 136 Q CA 1.176 56.947 55.803 -0.053 0.000 0.838 136 Q CB -1.399 27.314 28.738 -0.042 0.000 0.899 136 Q HN 0.669 nan 8.270 nan 0.000 0.423 137 P HA -0.065 nan 4.420 nan 0.000 0.270 137 P C -0.773 176.427 177.300 -0.166 0.000 1.216 137 P CA 0.477 63.489 63.100 -0.147 0.000 0.788 137 P CB 0.209 31.787 31.700 -0.204 0.000 0.883 138 Q N 0.388 120.088 119.800 -0.166 0.000 2.431 138 Q HA 0.239 4.579 4.340 -0.000 0.000 0.234 138 Q C 0.228 176.145 176.000 -0.137 0.000 1.203 138 Q CA -0.594 55.126 55.803 -0.139 0.000 0.902 138 Q CB -0.017 28.654 28.738 -0.112 0.000 1.455 138 Q HN 0.343 nan 8.270 nan 0.000 0.515 139 V N 0.762 120.597 119.914 -0.132 0.000 2.924 139 V HA 0.235 4.355 4.120 -0.000 0.000 0.305 139 V C 0.069 176.067 176.094 -0.160 0.000 1.073 139 V CA -0.611 61.624 62.300 -0.107 0.000 1.098 139 V CB 0.364 32.117 31.823 -0.117 0.000 1.000 139 V HN 0.429 nan 8.190 nan 0.000 0.484 140 L N 0.000 121.073 121.223 -0.250 0.000 2.949 140 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 140 L CA 0.000 54.574 54.840 -0.443 0.000 0.813 140 L CB 0.000 41.505 42.059 -0.923 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502