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 3ofr_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 K N -0.180 120.254 120.400 0.056 0.000 2.591 2 K HA 0.127 4.447 4.320 0.000 0.000 0.280 2 K C -0.356 176.316 176.600 0.119 0.000 0.964 2 K CA 0.436 56.766 56.287 0.071 0.000 1.014 2 K CB -0.719 31.814 32.500 0.055 0.000 0.877 2 K HN 0.570 nan 8.250 nan 0.000 0.502 3 T N 1.250 115.894 114.554 0.150 0.000 2.926 3 T HA 0.139 4.489 4.350 0.000 0.000 0.307 3 T C 0.401 175.330 174.700 0.383 0.000 1.059 3 T CA -0.775 61.495 62.100 0.284 0.000 1.122 3 T CB 0.129 69.139 68.868 0.237 0.000 0.972 3 T HN 0.442 nan 8.240 nan 0.000 0.545 4 F N 2.150 122.290 119.950 0.317 0.000 2.595 4 F HA 0.289 4.816 4.527 0.000 0.000 0.359 4 F C 0.255 176.041 175.800 -0.023 0.000 1.147 4 F CA 0.038 58.047 58.000 0.016 0.000 1.341 4 F CB 0.199 39.050 39.000 -0.248 0.000 1.104 4 F HN 0.573 nan 8.300 nan 0.000 0.603 5 T N 6.032 119.942 114.554 -1.073 0.000 2.812 5 T HA 0.661 5.011 4.350 0.000 0.000 0.282 5 T C -0.127 173.780 174.700 -1.322 0.000 0.990 5 T CA -0.255 61.355 62.100 -0.817 0.000 0.960 5 T CB 1.216 69.899 68.868 -0.308 0.000 0.948 5 T HN 0.919 nan 8.240 nan 0.000 0.438 6 A N 3.546 125.917 122.820 -0.748 0.000 2.536 6 A HA 0.366 4.686 4.320 0.000 0.000 0.234 6 A C 0.171 177.569 177.584 -0.309 0.000 1.076 6 A CA 0.216 52.057 52.037 -0.327 0.000 0.769 6 A CB 0.100 19.043 19.000 -0.095 0.000 1.020 6 A HN 0.787 nan 8.150 nan 0.000 0.508 7 K N 2.007 122.308 120.400 -0.165 0.000 2.545 7 K HA 0.338 4.658 4.320 0.000 0.000 0.252 7 K C -2.377 174.192 176.600 -0.050 0.000 0.948 7 K CA -1.717 54.503 56.287 -0.111 0.000 0.827 7 K CB 2.189 34.630 32.500 -0.098 0.000 1.128 7 K HN 0.289 nan 8.250 nan 0.000 0.429 8 P HA -0.249 nan 4.420 nan 0.000 0.218 8 P C 0.777 178.083 177.300 0.009 0.000 1.150 8 P CA 1.339 64.431 63.100 -0.014 0.000 0.841 8 P CB 0.426 32.125 31.700 -0.002 0.000 0.784 9 E N -1.269 118.935 120.200 0.007 0.000 2.385 9 E HA -0.044 4.306 4.350 0.000 0.000 0.194 9 E C 1.545 178.159 176.600 0.024 0.000 1.013 9 E CA 1.099 57.510 56.400 0.019 0.000 0.866 9 E CB -0.791 28.919 29.700 0.016 0.000 0.832 9 E HN 0.294 nan 8.360 nan 0.000 0.500 10 T N -3.072 111.493 114.554 0.019 0.000 3.001 10 T HA 0.228 4.578 4.350 0.000 0.000 0.251 10 T C 0.654 175.378 174.700 0.039 0.000 1.040 10 T CA -0.193 61.924 62.100 0.029 0.000 0.985 10 T CB -0.057 68.828 68.868 0.029 0.000 1.011 10 T HN -0.164 nan 8.240 nan 0.000 0.509 11 V N 2.550 122.486 119.914 0.036 0.000 2.763 11 V HA 0.175 4.295 4.120 0.000 0.000 0.306 11 V C 1.658 177.789 176.094 0.062 0.000 1.059 11 V CA -0.044 62.282 62.300 0.043 0.000 1.138 11 V CB 1.038 32.878 31.823 0.028 0.000 0.940 11 V HN 0.376 nan 8.190 nan 0.000 0.489 12 K N 2.597 123.035 120.400 0.063 0.000 1.997 12 K HA 0.049 4.369 4.320 0.000 0.000 0.212 12 K C 1.101 177.778 176.600 0.128 0.000 1.033 12 K CA 0.810 57.145 56.287 0.081 0.000 0.950 12 K CB 0.080 32.618 32.500 0.063 0.000 0.751 12 K HN 0.712 nan 8.250 nan 0.000 0.444 13 R N -1.113 119.468 120.500 0.135 0.000 1.324 13 R HA -0.119 4.221 4.340 0.000 0.000 0.013 13 R C -1.147 175.300 176.300 0.245 0.000 0.959 13 R CA 1.146 57.369 56.100 0.204 0.000 1.965 13 R CB -1.808 28.698 30.300 0.343 0.000 0.174 13 R HN 0.618 nan 8.270 nan 0.000 0.730 14 D N -1.412 119.155 120.400 0.279 0.000 10.678 14 D HA -0.135 4.505 4.640 0.000 0.000 0.327 14 D C -0.972 175.476 176.300 0.248 0.000 3.144 14 D CA 1.289 55.442 54.000 0.254 0.000 2.748 14 D CB -0.714 40.225 40.800 0.231 0.000 1.230 14 D HN 0.189 nan 8.370 nan 0.000 0.947 15 W N 0.929 122.196 121.300 -0.055 0.000 2.570 15 W HA 0.655 5.315 4.660 0.000 0.000 0.337 15 W C 0.048 176.411 176.519 -0.260 0.000 1.067 15 W CA -0.180 57.151 57.345 -0.023 0.000 1.229 15 W CB 0.947 30.357 29.460 -0.083 0.000 1.355 15 W HN 0.279 nan 8.180 nan 0.000 0.555 16 Y N 0.164 120.566 120.300 0.170 0.000 2.644 16 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 16 Y C -0.478 175.455 175.900 0.056 0.000 1.119 16 Y CA -1.625 56.534 58.100 0.098 0.000 1.060 16 Y CB 1.512 39.996 38.460 0.041 0.000 1.294 16 Y HN 0.017 nan 8.280 nan 0.000 0.472 17 V N 1.467 121.506 119.914 0.207 0.000 2.577 17 V HA 0.655 4.775 4.120 0.000 0.000 0.303 17 V C -1.072 175.075 176.094 0.088 0.000 1.042 17 V CA -0.859 61.496 62.300 0.092 0.000 0.872 17 V CB 1.371 33.232 31.823 0.064 0.000 0.998 17 V HN 0.490 nan 8.190 nan 0.000 0.423 18 V N 2.842 122.788 119.914 0.053 0.000 2.448 18 V HA 0.435 4.555 4.120 0.000 0.000 0.295 18 V C -0.480 175.638 176.094 0.039 0.000 1.025 18 V CA -0.375 61.949 62.300 0.040 0.000 0.859 18 V CB 1.958 33.789 31.823 0.014 0.000 0.988 18 V HN 0.951 nan 8.190 nan 0.000 0.431 19 D N 3.634 124.058 120.400 0.041 0.000 2.316 19 D HA 0.366 5.006 4.640 0.000 0.000 0.245 19 D C 0.855 177.178 176.300 0.038 0.000 1.171 19 D CA 0.089 54.115 54.000 0.042 0.000 0.856 19 D CB 2.103 42.927 40.800 0.041 0.000 1.090 19 D HN 0.612 nan 8.370 nan 0.000 0.476 20 A N 3.603 126.449 122.820 0.043 0.000 2.066 20 A HA -0.074 4.246 4.320 0.000 0.000 0.218 20 A C 1.919 179.531 177.584 0.045 0.000 1.157 20 A CA 1.019 53.082 52.037 0.043 0.000 0.670 20 A CB -0.394 18.637 19.000 0.051 0.000 0.804 20 A HN 0.671 nan 8.150 nan 0.000 0.453 21 T N 0.180 114.761 114.554 0.045 0.000 1.920 21 T HA -0.262 4.088 4.350 0.000 0.000 0.149 21 T C 1.701 176.427 174.700 0.043 0.000 1.935 21 T CA 2.188 64.314 62.100 0.044 0.000 1.062 21 T CB -1.001 67.890 68.868 0.037 0.000 0.857 21 T HN 0.623 nan 8.240 nan 0.000 0.380 22 G N 1.956 110.776 108.800 0.034 0.000 2.956 22 G HA2 0.075 4.035 3.960 0.000 0.000 0.207 22 G HA3 0.075 4.035 3.960 0.000 0.000 0.207 22 G C 0.220 175.137 174.900 0.028 0.000 1.162 22 G CA -0.008 45.110 45.100 0.030 0.000 0.796 22 G HN 0.453 nan 8.290 nan 0.000 0.527 23 K N 0.812 121.231 120.400 0.032 0.000 2.270 23 K HA 0.203 4.523 4.320 0.000 0.000 0.276 23 K C 0.283 176.902 176.600 0.032 0.000 1.023 23 K CA -0.165 56.138 56.287 0.027 0.000 0.955 23 K CB 1.069 33.583 32.500 0.024 0.000 0.975 23 K HN 0.032 nan 8.250 nan 0.000 0.471 24 T N 4.171 118.738 114.554 0.021 0.000 2.848 24 T HA 0.020 4.370 4.350 0.000 0.000 0.283 24 T C 0.464 175.185 174.700 0.035 0.000 0.919 24 T CA -0.777 61.335 62.100 0.021 0.000 1.071 24 T CB -0.318 68.554 68.868 0.006 0.000 0.912 24 T HN 0.462 nan 8.240 nan 0.000 0.570 25 L N 5.167 126.428 121.223 0.064 0.000 2.747 25 L HA 0.183 4.523 4.340 0.000 0.000 0.286 25 L C 1.162 178.072 176.870 0.067 0.000 1.216 25 L CA 2.362 57.254 54.840 0.088 0.000 0.930 25 L CB -0.854 41.305 42.059 0.166 0.000 1.216 25 L HN 1.088 nan 8.230 nan 0.000 0.486 26 G N 4.938 113.767 108.800 0.049 0.000 2.436 26 G HA2 -0.262 3.698 3.960 0.000 0.000 0.204 26 G HA3 -0.262 3.698 3.960 0.000 0.000 0.204 26 G C 1.158 176.067 174.900 0.015 0.000 1.026 26 G CA 0.316 45.438 45.100 0.036 0.000 0.658 26 G HN 0.643 nan 8.290 nan 0.000 0.499 27 R N -0.192 120.315 120.500 0.012 0.000 2.210 27 R HA 0.400 4.740 4.340 0.000 0.000 0.203 27 R C 2.457 178.754 176.300 -0.005 0.000 1.010 27 R CA 1.119 57.219 56.100 0.000 0.000 1.008 27 R CB -0.107 30.193 30.300 -0.001 0.000 0.923 27 R HN 0.433 nan 8.270 nan 0.000 0.469 28 L N 0.066 121.291 121.223 0.003 0.000 2.127 28 L HA 0.137 4.477 4.340 0.000 0.000 0.203 28 L C 2.112 178.972 176.870 -0.016 0.000 1.080 28 L CA 1.537 56.374 54.840 -0.006 0.000 0.768 28 L CB -0.375 41.689 42.059 0.008 0.000 0.924 28 L HN 0.051 nan 8.230 nan 0.000 0.444 29 A N -1.119 121.701 122.820 0.001 0.000 1.858 29 A HA -0.223 4.097 4.320 0.000 0.000 0.216 29 A C 2.312 179.883 177.584 -0.022 0.000 1.190 29 A CA 2.334 54.370 52.037 -0.002 0.000 0.617 29 A CB -1.406 17.609 19.000 0.025 0.000 0.827 29 A HN 0.471 nan 8.150 nan 0.000 0.443 30 T N -0.593 113.951 114.554 -0.017 0.000 2.649 30 T HA -0.211 4.139 4.350 0.000 0.000 0.268 30 T C 1.952 176.619 174.700 -0.055 0.000 1.036 30 T CA 1.916 63.999 62.100 -0.028 0.000 1.157 30 T CB -0.259 68.596 68.868 -0.021 0.000 0.861 30 T HN 0.509 nan 8.240 nan 0.000 0.445 31 E N 0.361 120.522 120.200 -0.066 0.000 2.016 31 E HA -0.004 4.346 4.350 0.000 0.000 0.190 31 E C 2.464 178.979 176.600 -0.141 0.000 0.985 31 E CA 0.688 57.025 56.400 -0.105 0.000 0.802 31 E CB -0.489 29.152 29.700 -0.099 0.000 0.762 31 E HN 0.460 nan 8.360 nan 0.000 0.448 32 L N 0.754 121.904 121.223 -0.121 0.000 2.030 32 L HA -0.327 4.013 4.340 0.000 0.000 0.222 32 L C 2.649 179.429 176.870 -0.151 0.000 1.082 32 L CA 1.880 56.635 54.840 -0.143 0.000 0.785 32 L CB -0.834 41.157 42.059 -0.113 0.000 0.895 32 L HN 0.120 nan 8.230 nan 0.000 0.439 33 A N 0.574 123.330 122.820 -0.105 0.000 1.908 33 A HA -0.245 4.075 4.320 0.000 0.000 0.218 33 A C 2.370 179.891 177.584 -0.105 0.000 1.181 33 A CA 2.110 54.097 52.037 -0.083 0.000 0.627 33 A CB -0.654 18.323 19.000 -0.039 0.000 0.818 33 A HN 0.601 nan 8.150 nan 0.000 0.445 34 R N -0.707 119.717 120.500 -0.126 0.000 2.075 34 R HA -0.041 4.299 4.340 0.000 0.000 0.232 34 R C 2.145 178.303 176.300 -0.236 0.000 1.126 34 R CA 1.419 57.437 56.100 -0.138 0.000 0.963 34 R CB -0.431 29.794 30.300 -0.124 0.000 0.858 34 R HN 0.424 nan 8.270 nan 0.000 0.435 35 R N 0.301 120.580 120.500 -0.369 0.000 2.092 35 R HA -0.017 4.323 4.340 0.000 0.000 0.231 35 R C 2.166 178.296 176.300 -0.283 0.000 1.119 35 R CA 0.841 56.592 56.100 -0.583 0.000 0.970 35 R CB -0.391 29.558 30.300 -0.585 0.000 0.864 35 R HN 0.126 nan 8.270 nan 0.000 0.440 36 L N 1.109 122.199 121.223 -0.222 0.000 2.189 36 L HA -0.170 4.170 4.340 0.000 0.000 0.214 36 L C 2.039 178.832 176.870 -0.129 0.000 1.097 36 L CA 1.730 56.460 54.840 -0.184 0.000 0.764 36 L CB -0.453 41.508 42.059 -0.163 0.000 0.900 36 L HN 0.106 nan 8.230 nan 0.000 0.436 37 R N -1.629 118.816 120.500 -0.091 0.000 2.397 37 R HA 0.215 4.555 4.340 0.000 0.000 0.241 37 R C 1.211 177.514 176.300 0.004 0.000 0.914 37 R CA 0.754 56.828 56.100 -0.043 0.000 1.071 37 R CB 0.245 30.529 30.300 -0.028 0.000 1.116 37 R HN 0.295 nan 8.270 nan 0.000 0.524 38 G N 1.687 110.519 108.800 0.053 0.000 2.159 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 38 G C 0.536 175.588 174.900 0.253 0.000 0.977 38 G CA 0.393 45.601 45.100 0.180 0.000 0.652 38 G HN 0.358 nan 8.290 nan 0.000 0.531 39 K N 0.680 121.177 120.400 0.161 0.000 2.633 39 K HA -0.035 4.285 4.320 0.000 0.000 0.193 39 K C 1.002 177.713 176.600 0.186 0.000 1.033 39 K CA 1.137 57.494 56.287 0.116 0.000 0.980 39 K CB -0.375 32.144 32.500 0.032 0.000 0.800 39 K HN 0.922 nan 8.250 nan 0.000 0.493 40 H N -2.163 116.900 119.070 -0.013 0.000 2.500 40 H HA 0.265 4.821 4.556 0.000 0.000 0.243 40 H C -0.181 175.147 175.328 -0.000 0.000 1.318 40 H CA -0.742 55.298 56.048 -0.013 0.000 1.077 40 H CB 0.385 30.125 29.762 -0.037 0.000 1.748 40 H HN 0.039 nan 8.280 nan 0.000 0.556 41 K N -0.290 120.092 120.400 -0.029 0.000 2.958 41 K HA 0.333 4.653 4.320 0.000 0.000 0.299 41 K C 0.059 176.653 176.600 -0.011 0.000 2.901 41 K CA -0.166 56.071 56.287 -0.083 0.000 1.550 41 K CB -0.230 32.142 32.500 -0.213 0.000 3.146 41 K HN 0.008 nan 8.250 nan 0.000 0.326 42 A N 1.580 124.391 122.820 -0.015 0.000 2.827 42 A HA 0.187 4.507 4.320 0.000 0.000 0.300 42 A C 1.170 178.828 177.584 0.124 0.000 1.237 42 A CA -0.186 51.861 52.037 0.017 0.000 0.964 42 A CB -0.080 18.860 19.000 -0.100 0.000 1.143 42 A HN 0.496 nan 8.150 nan 0.000 0.554 43 E N 0.271 120.549 120.200 0.131 0.000 2.037 43 E HA -0.284 4.066 4.350 0.000 0.000 0.214 43 E C 0.491 177.217 176.600 0.210 0.000 1.041 43 E CA 1.682 58.161 56.400 0.132 0.000 0.872 43 E CB -0.395 29.378 29.700 0.122 0.000 0.785 43 E HN 0.747 nan 8.360 nan 0.000 0.476 44 Y N 1.354 121.694 120.300 0.066 0.000 2.952 44 Y HA -0.310 4.240 4.550 0.000 0.000 0.219 44 Y C -0.563 175.407 175.900 0.117 0.000 1.085 44 Y CA 1.861 60.022 58.100 0.103 0.000 0.872 44 Y CB -1.509 37.027 38.460 0.126 0.000 1.114 44 Y HN 0.204 nan 8.280 nan 0.000 0.482 45 T N 2.113 116.856 114.554 0.314 0.000 3.774 45 T HA 0.104 4.454 4.350 0.000 0.000 0.189 45 T C -2.684 172.012 174.700 -0.007 0.000 0.536 45 T CA -0.117 62.041 62.100 0.095 0.000 0.899 45 T CB -0.485 68.344 68.868 -0.065 0.000 1.381 45 T HN 0.089 nan 8.240 nan 0.000 0.506 46 P HA 0.210 nan 4.420 nan 0.000 0.257 46 P C 0.820 178.169 177.300 0.080 0.000 1.241 46 P CA 0.443 63.586 63.100 0.070 0.000 0.816 46 P CB -0.240 31.521 31.700 0.103 0.000 1.150 47 H N -3.074 116.012 119.070 0.026 0.000 2.553 47 H HA 0.332 4.888 4.556 0.000 0.000 0.265 47 H C 0.157 175.489 175.328 0.006 0.000 0.964 47 H CA -0.237 55.818 56.048 0.012 0.000 1.156 47 H CB -0.368 29.397 29.762 0.005 0.000 1.411 47 H HN -0.197 nan 8.280 nan 0.000 0.558 48 V N 2.099 121.813 119.914 -0.333 0.000 2.459 48 V HA 0.040 4.160 4.120 0.000 0.000 0.295 48 V C -0.266 175.761 176.094 -0.112 0.000 1.029 48 V CA -1.034 61.124 62.300 -0.238 0.000 0.874 48 V CB 1.760 33.384 31.823 -0.331 0.000 0.985 48 V HN 0.431 nan 8.190 nan 0.000 0.438 49 D N 3.665 124.025 120.400 -0.067 0.000 2.383 49 D HA 0.016 4.656 4.640 0.000 0.000 0.245 49 D C 1.036 177.307 176.300 -0.049 0.000 1.263 49 D CA 0.078 54.046 54.000 -0.054 0.000 0.936 49 D CB 1.272 42.038 40.800 -0.056 0.000 1.053 49 D HN 0.728 nan 8.370 nan 0.000 0.507 50 T N 0.495 115.029 114.554 -0.033 0.000 3.105 50 T HA 0.309 4.659 4.350 0.000 0.000 0.253 50 T C 1.109 175.813 174.700 0.007 0.000 1.047 50 T CA -0.428 61.667 62.100 -0.009 0.000 0.944 50 T CB 0.367 69.239 68.868 0.006 0.000 1.016 50 T HN 0.249 nan 8.240 nan 0.000 0.544 51 G N 0.891 109.674 108.800 -0.028 0.000 2.684 51 G HA2 0.414 4.374 3.960 0.000 0.000 0.255 51 G HA3 0.414 4.374 3.960 0.000 0.000 0.255 51 G C -0.870 174.000 174.900 -0.050 0.000 1.219 51 G CA -0.492 44.592 45.100 -0.028 0.000 0.901 51 G HN 0.308 nan 8.290 nan 0.000 0.548 52 D N -1.075 119.308 120.400 -0.030 0.000 2.181 52 D HA 0.295 4.935 4.640 0.000 0.000 0.248 52 D C -0.636 175.548 176.300 -0.193 0.000 1.020 52 D CA -0.092 53.916 54.000 0.013 0.000 0.891 52 D CB 1.105 42.005 40.800 0.168 0.000 1.187 52 D HN 0.306 nan 8.370 nan 0.000 0.443 53 Y N 1.026 121.114 120.300 -0.355 0.000 2.480 53 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 53 Y C 0.646 176.240 175.900 -0.511 0.000 1.031 53 Y CA -0.708 56.969 58.100 -0.706 0.000 1.295 53 Y CB 0.253 37.687 38.460 -1.710 0.000 1.162 53 Y HN 0.210 nan 8.280 nan 0.000 0.523 54 I N 5.182 125.605 120.570 -0.245 0.000 2.378 54 I HA 0.491 4.661 4.170 0.000 0.000 0.291 54 I C -0.887 175.162 176.117 -0.113 0.000 0.992 54 I CA -1.253 59.987 61.300 -0.101 0.000 1.154 54 I CB 1.102 39.040 38.000 -0.102 0.000 1.315 54 I HN 0.468 nan 8.210 nan 0.000 0.448 55 I N 8.119 128.675 120.570 -0.022 0.000 2.315 55 I HA 0.623 4.793 4.170 0.000 0.000 0.291 55 I C -0.616 175.508 176.117 0.012 0.000 1.006 55 I CA -0.035 61.263 61.300 -0.003 0.000 1.265 55 I CB 1.085 39.061 38.000 -0.040 0.000 1.387 55 I HN 0.475 nan 8.210 nan 0.000 0.475 56 V N 7.035 126.981 119.914 0.052 0.000 3.403 56 V HA 0.574 4.694 4.120 0.000 0.000 0.305 56 V C -0.149 176.015 176.094 0.115 0.000 1.060 56 V CA -0.644 61.691 62.300 0.058 0.000 1.053 56 V CB 1.436 33.278 31.823 0.032 0.000 1.198 56 V HN 0.727 nan 8.190 nan 0.000 0.447 57 L N 1.127 122.409 121.223 0.097 0.000 2.643 57 L HA 0.400 4.740 4.340 0.000 0.000 0.257 57 L C -0.373 176.549 176.870 0.088 0.000 0.922 57 L CA -0.572 54.330 54.840 0.102 0.000 0.909 57 L CB 1.077 43.176 42.059 0.066 0.000 1.424 57 L HN 0.820 nan 8.230 nan 0.000 0.422 58 N N 1.642 120.399 118.700 0.094 0.000 2.725 58 N HA -0.217 4.523 4.740 0.000 0.000 0.251 58 N C 1.140 176.692 175.510 0.070 0.000 1.031 58 N CA 0.882 53.977 53.050 0.075 0.000 0.720 58 N CB -0.609 37.913 38.487 0.059 0.000 0.930 58 N HN 0.768 nan 8.380 nan 0.000 0.543 59 A N 0.560 123.424 122.820 0.074 0.000 1.940 59 A HA -0.241 4.079 4.320 0.000 0.000 0.219 59 A C 1.957 179.570 177.584 0.047 0.000 1.176 59 A CA 2.048 54.118 52.037 0.055 0.000 0.631 59 A CB -0.394 18.629 19.000 0.039 0.000 0.814 59 A HN 0.683 nan 8.150 nan 0.000 0.446 60 D N -0.037 120.387 120.400 0.040 0.000 2.265 60 D HA -0.179 4.461 4.640 0.000 0.000 0.208 60 D C 1.430 177.768 176.300 0.063 0.000 0.977 60 D CA 1.544 55.563 54.000 0.031 0.000 0.871 60 D CB -0.336 40.478 40.800 0.024 0.000 0.925 60 D HN 0.506 nan 8.370 nan 0.000 0.485 61 K N 0.120 120.560 120.400 0.066 0.000 2.404 61 K HA 0.148 4.468 4.320 0.000 0.000 0.194 61 K C 0.426 177.078 176.600 0.087 0.000 1.023 61 K CA -0.278 56.052 56.287 0.072 0.000 1.094 61 K CB 0.734 33.267 32.500 0.055 0.000 0.841 61 K HN 0.081 nan 8.250 nan 0.000 0.523 62 V N 1.844 121.821 119.914 0.105 0.000 2.953 62 V HA -0.002 4.118 4.120 0.000 0.000 0.304 62 V C -0.113 176.068 176.094 0.146 0.000 1.138 62 V CA 0.155 62.529 62.300 0.124 0.000 1.266 62 V CB 0.554 32.468 31.823 0.151 0.000 0.923 62 V HN 0.325 nan 8.190 nan 0.000 0.505 63 A N 4.928 127.805 122.820 0.095 0.000 2.356 63 A HA 0.733 5.053 4.320 0.000 0.000 0.323 63 A C 0.192 177.770 177.584 -0.009 0.000 1.119 63 A CA -0.117 51.943 52.037 0.037 0.000 0.790 63 A CB 2.135 21.147 19.000 0.020 0.000 1.273 63 A HN 0.924 nan 8.150 nan 0.000 0.452 64 V N 0.014 119.869 119.914 -0.098 0.000 3.251 64 V HA 0.262 4.382 4.120 0.000 0.000 0.239 64 V C 0.428 176.444 176.094 -0.130 0.000 1.332 64 V CA 1.663 63.858 62.300 -0.174 0.000 1.224 64 V CB -0.046 31.485 31.823 -0.487 0.000 1.004 64 V HN 1.274 nan 8.190 nan 0.000 0.464 65 T N -0.596 113.894 114.554 -0.108 0.000 0.541 65 T HA 0.227 4.577 4.350 0.000 0.000 0.774 65 T C 0.397 175.048 174.700 -0.082 0.000 0.992 65 T CA 0.553 62.608 62.100 -0.074 0.000 4.077 65 T CB -1.136 67.700 68.868 -0.053 0.000 2.303 65 T HN 1.688 nan 8.240 nan 0.000 0.398 66 G N 2.341 111.107 108.800 -0.056 0.000 2.581 66 G HA2 -0.367 3.593 3.960 0.000 0.000 0.291 66 G HA3 -0.367 3.593 3.960 0.000 0.000 0.291 66 G C 0.623 175.488 174.900 -0.059 0.000 1.277 66 G CA 1.089 46.160 45.100 -0.049 0.000 0.959 66 G HN 1.075 nan 8.290 nan 0.000 0.554 67 N N 0.476 119.146 118.700 -0.050 0.000 2.398 67 N HA 0.123 4.863 4.740 0.000 0.000 0.188 67 N C 2.008 177.474 175.510 -0.074 0.000 1.122 67 N CA 0.647 53.666 53.050 -0.050 0.000 0.866 67 N CB 0.052 38.523 38.487 -0.026 0.000 0.970 67 N HN 0.582 nan 8.380 nan 0.000 0.462 68 K N 0.638 120.976 120.400 -0.103 0.000 2.127 68 K HA -0.306 4.014 4.320 0.000 0.000 0.212 68 K C 1.869 178.351 176.600 -0.197 0.000 1.050 68 K CA 1.305 57.513 56.287 -0.131 0.000 0.929 68 K CB -0.127 32.266 32.500 -0.178 0.000 0.715 68 K HN 0.225 nan 8.250 nan 0.000 0.457 69 R N 0.854 121.172 120.500 -0.303 0.000 2.103 69 R HA -0.158 4.182 4.340 0.000 0.000 0.242 69 R C 1.959 178.256 176.300 -0.005 0.000 1.142 69 R CA 2.307 58.203 56.100 -0.339 0.000 0.960 69 R CB -0.289 29.871 30.300 -0.233 0.000 0.858 69 R HN 0.404 nan 8.270 nan 0.000 0.439 70 T N -3.169 111.386 114.554 0.001 0.000 3.065 70 T HA 0.112 4.462 4.350 0.000 0.000 0.252 70 T C 0.379 175.113 174.700 0.056 0.000 1.099 70 T CA 0.569 62.698 62.100 0.048 0.000 1.063 70 T CB 0.341 69.225 68.868 0.025 0.000 0.948 70 T HN 0.204 nan 8.240 nan 0.000 0.506 71 D N 0.019 120.445 120.400 0.043 0.000 2.500 71 D HA 0.189 4.829 4.640 0.000 0.000 0.218 71 D C 0.334 176.669 176.300 0.059 0.000 1.140 71 D CA -0.168 53.857 54.000 0.041 0.000 0.830 71 D CB 0.252 41.062 40.800 0.016 0.000 1.055 71 D HN 0.237 nan 8.370 nan 0.000 0.512 72 K N 2.459 122.923 120.400 0.107 0.000 2.402 72 K HA 0.059 4.379 4.320 0.000 0.000 0.285 72 K C 1.625 178.294 176.600 0.116 0.000 1.054 72 K CA -0.105 56.253 56.287 0.119 0.000 1.001 72 K CB 1.002 33.639 32.500 0.229 0.000 0.946 72 K HN -0.070 nan 8.250 nan 0.000 0.473 73 V N 3.676 123.592 119.914 0.003 0.000 2.313 73 V HA -0.369 3.751 4.120 0.000 0.000 0.243 73 V C 0.426 176.441 176.094 -0.132 0.000 0.999 73 V CA 1.662 63.925 62.300 -0.062 0.000 1.083 73 V CB -1.626 30.214 31.823 0.027 0.000 0.738 73 V HN 1.013 nan 8.190 nan 0.000 0.510 74 Y N -1.132 119.132 120.300 -0.060 0.000 2.978 74 Y HA -0.115 4.435 4.550 0.000 0.000 0.142 74 Y C 0.013 175.851 175.900 -0.104 0.000 1.837 74 Y CA 0.659 58.728 58.100 -0.053 0.000 0.947 74 Y CB -2.146 36.285 38.460 -0.049 0.000 1.519 74 Y HN 0.576 nan 8.280 nan 0.000 0.359 75 Y N 1.117 121.533 120.300 0.192 0.000 2.488 75 Y HA 0.686 5.236 4.550 0.000 0.000 0.325 75 Y C 0.677 176.739 175.900 0.271 0.000 1.204 75 Y CA -0.199 58.013 58.100 0.187 0.000 1.229 75 Y CB 1.678 40.205 38.460 0.112 0.000 1.274 75 Y HN 0.480 nan 8.280 nan 0.000 0.493 76 H N -1.823 117.406 119.070 0.265 0.000 2.987 76 H HA 0.495 5.051 4.556 0.000 0.000 0.316 76 H C -2.293 173.144 175.328 0.180 0.000 1.380 76 H CA -1.062 55.102 56.048 0.193 0.000 1.160 76 H CB 1.406 31.250 29.762 0.137 0.000 1.865 76 H HN 0.755 nan 8.280 nan 0.000 0.521 77 H N 0.374 119.332 119.070 -0.186 0.000 2.689 77 H HA 0.270 4.826 4.556 0.000 0.000 0.346 77 H C 0.403 175.664 175.328 -0.113 0.000 1.037 77 H CA -0.147 55.794 56.048 -0.178 0.000 1.234 77 H CB 2.221 31.953 29.762 -0.050 0.000 1.572 77 H HN 0.902 nan 8.280 nan 0.000 0.524 78 T N 1.667 116.203 114.554 -0.030 0.000 3.148 78 T HA 0.132 4.482 4.350 0.000 0.000 0.253 78 T C 1.541 176.424 174.700 0.305 0.000 1.134 78 T CA 0.585 62.779 62.100 0.156 0.000 1.051 78 T CB -0.353 68.582 68.868 0.111 0.000 0.959 78 T HN 0.964 nan 8.240 nan 0.000 0.525 79 G N 0.691 109.819 108.800 0.547 0.000 2.168 79 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 79 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 79 G C -0.118 174.775 174.900 -0.013 0.000 0.997 79 G CA 0.599 45.807 45.100 0.180 0.000 0.708 79 G HN 0.763 nan 8.290 nan 0.000 0.520 80 H N -1.622 117.543 119.070 0.159 0.000 2.595 80 H HA 0.672 5.228 4.556 0.000 0.000 0.346 80 H C 1.526 176.899 175.328 0.076 0.000 1.181 80 H CA -0.333 55.761 56.048 0.076 0.000 1.242 80 H CB 1.347 31.123 29.762 0.023 0.000 1.652 80 H HN 0.253 nan 8.280 nan 0.000 0.548 81 I N 0.358 121.039 120.570 0.185 0.000 4.857 81 I HA -0.423 3.747 4.170 0.000 0.000 0.045 81 I C 0.602 176.774 176.117 0.090 0.000 0.635 81 I CA 2.533 63.896 61.300 0.105 0.000 0.355 81 I CB -0.499 37.546 38.000 0.075 0.000 0.398 81 I HN 0.847 nan 8.210 nan 0.000 0.155 82 G N 0.682 109.515 108.800 0.054 0.000 4.412 82 G HA2 0.546 4.506 3.960 0.000 0.000 0.262 82 G HA3 0.546 4.506 3.960 0.000 0.000 0.262 82 G C -0.203 174.634 174.900 -0.106 0.000 1.142 82 G CA 0.288 45.404 45.100 0.027 0.000 0.783 82 G HN 0.954 nan 8.290 nan 0.000 0.533 83 G N 0.868 109.514 108.800 -0.257 0.000 3.058 83 G HA2 0.452 4.412 3.960 0.000 0.000 0.316 83 G HA3 0.452 4.412 3.960 0.000 0.000 0.316 83 G C -0.319 174.136 174.900 -0.742 0.000 0.951 83 G CA -0.388 44.484 45.100 -0.381 0.000 1.535 83 G HN 0.560 nan 8.290 nan 0.000 0.500 84 I N 1.585 121.878 120.570 -0.462 0.000 2.371 84 I HA 0.398 4.568 4.170 0.000 0.000 0.282 84 I C -0.158 175.877 176.117 -0.138 0.000 1.031 84 I CA -0.866 60.236 61.300 -0.330 0.000 1.180 84 I CB 0.720 38.656 38.000 -0.108 0.000 1.336 84 I HN 0.113 nan 8.210 nan 0.000 0.467 85 K N 6.624 126.906 120.400 -0.197 0.000 2.098 85 K HA 0.518 4.838 4.320 0.000 0.000 0.261 85 K C -0.937 175.728 176.600 0.108 0.000 0.987 85 K CA -0.697 55.559 56.287 -0.052 0.000 0.916 85 K CB 1.538 34.000 32.500 -0.063 0.000 1.039 85 K HN 0.632 nan 8.250 nan 0.000 0.455 86 Q N -0.697 119.157 119.800 0.091 0.000 2.418 86 Q HA 0.763 5.103 4.340 0.000 0.000 0.282 86 Q C -1.807 174.182 176.000 -0.018 0.000 1.044 86 Q CA -1.250 54.554 55.803 0.001 0.000 0.813 86 Q CB 2.222 30.817 28.738 -0.239 0.000 1.428 86 Q HN 0.598 nan 8.270 nan 0.000 0.402 87 A N 0.806 123.602 122.820 -0.039 0.000 2.520 87 A HA 0.695 5.015 4.320 0.000 0.000 0.298 87 A C -0.804 176.781 177.584 0.002 0.000 1.051 87 A CA -0.598 51.422 52.037 -0.029 0.000 0.690 87 A CB 2.178 21.146 19.000 -0.053 0.000 1.281 87 A HN 0.641 nan 8.150 nan 0.000 0.402 88 T N 0.789 115.350 114.554 0.012 0.000 2.913 88 T HA 0.361 4.711 4.350 0.000 0.000 0.297 88 T C 1.192 175.969 174.700 0.128 0.000 1.029 88 T CA 0.075 62.229 62.100 0.091 0.000 1.104 88 T CB -0.107 68.802 68.868 0.069 0.000 0.964 88 T HN 0.716 nan 8.240 nan 0.000 0.532 89 F N 3.181 123.205 119.950 0.123 0.000 2.045 89 F HA -0.246 4.281 4.527 0.000 0.000 0.297 89 F C 2.214 177.996 175.800 -0.029 0.000 1.114 89 F CA 2.716 60.758 58.000 0.069 0.000 1.207 89 F CB -0.425 38.673 39.000 0.164 0.000 0.964 89 F HN 0.893 nan 8.300 nan 0.000 0.486 90 E N -0.391 120.052 120.200 0.405 0.000 2.118 90 E HA -0.252 4.098 4.350 0.000 0.000 0.195 90 E C 1.950 178.562 176.600 0.021 0.000 0.992 90 E CA 1.643 58.175 56.400 0.220 0.000 0.804 90 E CB -0.826 28.978 29.700 0.174 0.000 0.741 90 E HN 0.611 nan 8.360 nan 0.000 0.458 91 E N 0.250 120.448 120.200 -0.003 0.000 2.160 91 E HA -0.164 4.186 4.350 0.000 0.000 0.195 91 E C 2.108 178.626 176.600 -0.138 0.000 0.991 91 E CA 1.317 57.684 56.400 -0.055 0.000 0.810 91 E CB -0.073 29.601 29.700 -0.043 0.000 0.742 91 E HN 0.407 nan 8.360 nan 0.000 0.466 92 M N -0.067 119.380 119.600 -0.256 0.000 2.216 92 M HA -0.060 4.420 4.480 0.000 0.000 0.264 92 M C 2.204 178.293 176.300 -0.350 0.000 1.080 92 M CA 0.597 55.675 55.300 -0.371 0.000 1.153 92 M CB -0.075 32.146 32.600 -0.632 0.000 1.356 92 M HN 0.120 nan 8.290 nan 0.000 0.432 93 I N 1.022 121.340 120.570 -0.419 0.000 2.399 93 I HA -0.261 3.909 4.170 0.000 0.000 0.254 93 I C 2.593 178.633 176.117 -0.129 0.000 1.146 93 I CA 1.479 62.621 61.300 -0.263 0.000 1.412 93 I CB -1.496 36.411 38.000 -0.156 0.000 1.076 93 I HN 0.197 nan 8.210 nan 0.000 0.432 94 A N 1.557 124.312 122.820 -0.108 0.000 1.854 94 A HA -0.131 4.189 4.320 0.000 0.000 0.214 94 A C 1.517 179.062 177.584 -0.065 0.000 1.192 94 A CA 0.733 52.733 52.037 -0.061 0.000 0.611 94 A CB -0.338 18.635 19.000 -0.044 0.000 0.832 94 A HN 0.535 nan 8.150 nan 0.000 0.442 95 R N -0.762 119.685 120.500 -0.088 0.000 2.246 95 R HA 0.590 4.930 4.340 0.000 0.000 0.332 95 R C -0.742 175.495 176.300 -0.105 0.000 0.974 95 R CA -0.603 55.448 56.100 -0.081 0.000 0.837 95 R CB 0.402 30.658 30.300 -0.072 0.000 1.145 95 R HN 0.285 nan 8.270 nan 0.000 0.467 96 R N 2.370 122.820 120.500 -0.084 0.000 2.730 96 R HA -0.115 4.225 4.340 0.000 0.000 0.290 96 R C -2.034 174.189 176.300 -0.128 0.000 0.964 96 R CA -0.024 56.023 56.100 -0.089 0.000 0.782 96 R CB -0.652 29.598 30.300 -0.084 0.000 2.060 96 R HN 0.601 nan 8.270 nan 0.000 0.503 97 P HA -0.135 nan 4.420 nan 0.000 0.216 97 P C 0.788 178.015 177.300 -0.121 0.000 1.153 97 P CA 0.980 63.991 63.100 -0.149 0.000 0.844 97 P CB 0.206 31.855 31.700 -0.086 0.000 0.787 98 E N -0.402 119.757 120.200 -0.069 0.000 2.217 98 E HA -0.301 4.049 4.350 0.000 0.000 0.219 98 E C 2.117 178.683 176.600 -0.056 0.000 1.070 98 E CA 1.890 58.261 56.400 -0.048 0.000 0.889 98 E CB -0.645 29.025 29.700 -0.051 0.000 0.768 98 E HN 0.015 nan 8.360 nan 0.000 0.465 99 R N 0.197 120.642 120.500 -0.091 0.000 2.113 99 R HA -0.171 4.169 4.340 0.000 0.000 0.244 99 R C 2.131 178.378 176.300 -0.088 0.000 1.142 99 R CA 1.546 57.589 56.100 -0.094 0.000 0.953 99 R CB -0.796 29.407 30.300 -0.162 0.000 0.860 99 R HN 0.154 nan 8.270 nan 0.000 0.438 100 V N 0.656 120.464 119.914 -0.177 0.000 2.252 100 V HA -0.304 3.816 4.120 0.000 0.000 0.249 100 V C 2.353 178.478 176.094 0.051 0.000 1.056 100 V CA 2.214 64.440 62.300 -0.123 0.000 1.022 100 V CB -0.512 31.161 31.823 -0.250 0.000 0.641 100 V HN 0.330 nan 8.190 nan 0.000 0.445 101 I N -0.484 120.102 120.570 0.028 0.000 2.252 101 I HA -0.214 3.956 4.170 0.000 0.000 0.245 101 I C 2.578 178.738 176.117 0.072 0.000 1.102 101 I CA 1.564 62.897 61.300 0.055 0.000 1.385 101 I CB -0.435 37.581 38.000 0.026 0.000 1.064 101 I HN 0.429 nan 8.210 nan 0.000 0.414 102 E N 1.109 121.355 120.200 0.076 0.000 2.013 102 E HA -0.286 4.064 4.350 0.000 0.000 0.202 102 E C 2.089 178.842 176.600 0.255 0.000 1.018 102 E CA 2.145 58.661 56.400 0.193 0.000 0.834 102 E CB -0.372 29.469 29.700 0.235 0.000 0.770 102 E HN 0.563 nan 8.360 nan 0.000 0.459 103 I N -0.716 119.954 120.570 0.167 0.000 2.657 103 I HA -0.192 3.978 4.170 0.000 0.000 0.261 103 I C 1.962 178.173 176.117 0.157 0.000 1.212 103 I CA 1.535 62.925 61.300 0.149 0.000 1.453 103 I CB -0.160 37.934 38.000 0.157 0.000 1.092 103 I HN 0.016 nan 8.210 nan 0.000 0.452 104 A N 1.302 124.219 122.820 0.162 0.000 1.832 104 A HA -0.052 4.268 4.320 0.000 0.000 0.214 104 A C 2.417 180.066 177.584 0.109 0.000 1.204 104 A CA 2.008 54.124 52.037 0.132 0.000 0.606 104 A CB -1.351 17.726 19.000 0.129 0.000 0.849 104 A HN 0.584 nan 8.150 nan 0.000 0.445 105 V N -0.607 119.377 119.914 0.117 0.000 3.041 105 V HA -0.058 4.062 4.120 0.000 0.000 0.260 105 V C 1.992 178.181 176.094 0.160 0.000 1.105 105 V CA 2.436 64.793 62.300 0.094 0.000 1.125 105 V CB -0.667 31.174 31.823 0.031 0.000 0.730 105 V HN 0.557 nan 8.190 nan 0.000 0.479 106 K N 0.935 121.478 120.400 0.239 0.000 2.002 106 K HA -0.027 4.293 4.320 0.000 0.000 0.209 106 K C 2.118 178.764 176.600 0.076 0.000 1.048 106 K CA 1.693 58.092 56.287 0.187 0.000 0.930 106 K CB -0.946 31.580 32.500 0.044 0.000 0.714 106 K HN 0.571 nan 8.250 nan 0.000 0.438 107 G N 0.544 109.381 108.800 0.063 0.000 2.537 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 107 G C 1.227 176.147 174.900 0.032 0.000 1.111 107 G CA 0.868 45.990 45.100 0.037 0.000 0.748 107 G HN 0.287 nan 8.290 nan 0.000 0.564 108 M N -0.714 118.912 119.600 0.043 0.000 2.567 108 M HA 0.326 4.806 4.480 0.000 0.000 0.261 108 M C 0.689 177.003 176.300 0.023 0.000 1.180 108 M CA 0.062 55.378 55.300 0.027 0.000 1.143 108 M CB 0.141 32.754 32.600 0.021 0.000 1.319 108 M HN -0.027 nan 8.290 nan 0.000 0.490 109 L N 2.210 123.457 121.223 0.041 0.000 2.476 109 L HA 0.213 4.553 4.340 0.000 0.000 0.255 109 L C -1.912 174.972 176.870 0.022 0.000 1.218 109 L CA -1.668 53.192 54.840 0.034 0.000 0.819 109 L CB -0.340 41.758 42.059 0.066 0.000 1.119 109 L HN -0.062 nan 8.230 nan 0.000 0.485 110 P HA 0.200 nan 4.420 nan 0.000 0.284 110 P C -0.702 176.600 177.300 0.004 0.000 1.258 110 P CA -0.560 62.546 63.100 0.009 0.000 0.824 110 P CB 1.621 33.327 31.700 0.011 0.000 1.038 111 K N 1.114 121.513 120.400 -0.001 0.000 1.730 111 K HA -0.272 4.048 4.320 0.000 0.000 0.119 111 K C 0.875 177.468 176.600 -0.012 0.000 1.058 111 K CA 2.090 58.374 56.287 -0.006 0.000 0.351 111 K CB -2.701 29.798 32.500 -0.001 0.000 0.634 111 K HN 0.601 nan 8.250 nan 0.000 0.895 112 G N -1.150 107.646 108.800 -0.007 0.000 3.310 112 G HA2 0.470 4.430 3.960 0.000 0.000 0.176 112 G HA3 0.470 4.430 3.960 0.000 0.000 0.176 112 G C -1.759 173.136 174.900 -0.007 0.000 1.307 112 G CA -0.121 44.973 45.100 -0.011 0.000 0.935 112 G HN 0.533 nan 8.290 nan 0.000 0.628 113 P HA -0.171 nan 4.420 nan 0.000 0.214 113 P C 2.139 179.443 177.300 0.007 0.000 1.169 113 P CA 1.189 64.290 63.100 0.002 0.000 0.908 113 P CB 0.072 31.776 31.700 0.007 0.000 0.791 114 L N -0.373 120.858 121.223 0.013 0.000 1.932 114 L HA -0.145 4.195 4.340 0.000 0.000 0.217 114 L C 2.813 179.689 176.870 0.011 0.000 1.077 114 L CA 2.461 57.309 54.840 0.014 0.000 0.765 114 L CB -1.577 40.495 42.059 0.022 0.000 0.888 114 L HN 0.050 nan 8.230 nan 0.000 0.433 115 G N -0.887 107.919 108.800 0.011 0.000 2.545 115 G HA2 -0.376 3.584 3.960 0.000 0.000 0.222 115 G HA3 -0.376 3.584 3.960 0.000 0.000 0.222 115 G C 1.654 176.571 174.900 0.028 0.000 1.126 115 G CA 1.205 46.315 45.100 0.016 0.000 0.754 115 G HN 0.379 nan 8.290 nan 0.000 0.583 116 R N 0.317 120.822 120.500 0.008 0.000 2.081 116 R HA 0.037 4.377 4.340 0.000 0.000 0.235 116 R C 2.971 179.295 176.300 0.040 0.000 1.131 116 R CA 1.432 57.528 56.100 -0.006 0.000 0.960 116 R CB -0.325 29.957 30.300 -0.029 0.000 0.856 116 R HN 0.337 nan 8.270 nan 0.000 0.436 117 A N 0.745 123.583 122.820 0.031 0.000 1.858 117 A HA -0.197 4.123 4.320 0.000 0.000 0.216 117 A C 2.170 179.767 177.584 0.022 0.000 1.190 117 A CA 1.690 53.746 52.037 0.031 0.000 0.617 117 A CB -0.528 18.479 19.000 0.013 0.000 0.827 117 A HN 0.322 nan 8.150 nan 0.000 0.443 118 M N -1.791 117.809 119.600 0.001 0.000 2.146 118 M HA -0.223 4.257 4.480 0.000 0.000 0.256 118 M C 2.050 178.337 176.300 -0.021 0.000 1.075 118 M CA 2.088 57.362 55.300 -0.044 0.000 1.082 118 M CB -0.598 31.987 32.600 -0.025 0.000 1.355 118 M HN 0.552 nan 8.290 nan 0.000 0.402 119 F N 1.177 121.069 119.950 -0.096 0.000 2.456 119 F HA -0.027 4.500 4.527 0.000 0.000 0.298 119 F C 2.184 177.931 175.800 -0.087 0.000 1.104 119 F CA 1.039 58.987 58.000 -0.086 0.000 1.435 119 F CB -0.154 38.814 39.000 -0.054 0.000 1.078 119 F HN -0.035 nan 8.300 nan 0.000 0.546 120 R N 0.273 120.873 120.500 0.167 0.000 2.189 120 R HA -0.085 4.255 4.340 0.000 0.000 0.223 120 R C 1.948 178.205 176.300 -0.071 0.000 1.092 120 R CA 0.980 57.139 56.100 0.099 0.000 0.989 120 R CB -0.434 29.934 30.300 0.114 0.000 0.876 120 R HN 0.272 nan 8.270 nan 0.000 0.457 121 K N 0.916 121.180 120.400 -0.227 0.000 2.360 121 K HA -0.083 4.237 4.320 0.000 0.000 0.201 121 K C 0.440 176.829 176.600 -0.351 0.000 1.046 121 K CA 0.505 56.526 56.287 -0.444 0.000 0.945 121 K CB -0.040 31.986 32.500 -0.790 0.000 0.750 121 K HN -0.012 nan 8.250 nan 0.000 0.464 122 L N 1.900 122.903 121.223 -0.368 0.000 2.257 122 L HA 0.170 4.510 4.340 0.000 0.000 0.290 122 L C -1.205 175.483 176.870 -0.303 0.000 1.044 122 L CA -0.237 54.376 54.840 -0.379 0.000 0.810 122 L CB 0.769 42.512 42.059 -0.526 0.000 1.193 122 L HN -0.200 nan 8.230 nan 0.000 0.425 123 K N 6.077 126.376 120.400 -0.169 0.000 2.389 123 K HA 0.283 4.603 4.320 0.000 0.000 0.261 123 K C 0.684 177.298 176.600 0.023 0.000 1.014 123 K CA -0.240 56.005 56.287 -0.070 0.000 0.920 123 K CB 1.351 33.865 32.500 0.023 0.000 1.149 123 K HN 0.553 nan 8.250 nan 0.000 0.444 124 V N 0.031 119.903 119.914 -0.069 0.000 2.278 124 V HA 0.171 4.291 4.120 0.000 0.000 0.231 124 V C -0.214 176.023 176.094 0.239 0.000 1.048 124 V CA 0.644 62.964 62.300 0.033 0.000 1.015 124 V CB -1.051 30.750 31.823 -0.036 0.000 0.652 124 V HN 0.719 nan 8.190 nan 0.000 0.466 125 Y N -1.379 118.942 120.300 0.036 0.000 2.614 125 Y HA 0.118 4.668 4.550 0.000 0.000 0.021 125 Y C 0.740 176.662 175.900 0.037 0.000 1.840 125 Y CA 0.051 58.185 58.100 0.057 0.000 1.348 125 Y CB -1.489 37.028 38.460 0.095 0.000 2.003 125 Y HN 0.513 nan 8.280 nan 0.000 0.267 126 A N 2.746 125.664 122.820 0.162 0.000 1.975 126 A HA 0.366 4.686 4.320 0.000 0.000 0.215 126 A C 1.652 179.304 177.584 0.112 0.000 1.170 126 A CA 1.338 53.434 52.037 0.098 0.000 0.656 126 A CB -0.467 18.563 19.000 0.049 0.000 0.821 126 A HN 1.155 nan 8.150 nan 0.000 0.449 127 G N -0.864 108.027 108.800 0.152 0.000 2.546 127 G HA2 0.222 4.182 3.960 0.000 0.000 0.239 127 G HA3 0.222 4.182 3.960 0.000 0.000 0.239 127 G C 0.639 175.594 174.900 0.092 0.000 1.476 127 G CA 0.337 45.503 45.100 0.110 0.000 1.064 127 G HN 0.324 nan 8.290 nan 0.000 0.561 128 N N -0.727 118.007 118.700 0.058 0.000 2.193 128 N HA 0.088 4.828 4.740 0.000 0.000 0.210 128 N C -0.386 175.131 175.510 0.012 0.000 1.215 128 N CA 0.232 53.305 53.050 0.038 0.000 0.901 128 N CB 0.789 39.293 38.487 0.030 0.000 1.060 128 N HN 0.557 nan 8.380 nan 0.000 0.508 129 E N -0.115 120.072 120.200 -0.022 0.000 2.393 129 E HA 0.386 4.736 4.350 0.000 0.000 0.265 129 E C -0.512 175.968 176.600 -0.201 0.000 0.941 129 E CA -0.815 55.527 56.400 -0.096 0.000 0.801 129 E CB 1.104 30.719 29.700 -0.142 0.000 1.313 129 E HN 0.256 nan 8.360 nan 0.000 0.435 130 H N -0.774 118.098 119.070 -0.330 0.000 3.016 130 H HA 0.418 4.974 4.556 0.000 0.000 0.362 130 H C -1.140 174.051 175.328 -0.229 0.000 1.233 130 H CA -1.026 54.689 56.048 -0.555 0.000 1.124 130 H CB 1.228 30.528 29.762 -0.770 0.000 1.850 130 H HN 0.523 nan 8.280 nan 0.000 0.549 131 N N 0.743 119.360 118.700 -0.139 0.000 2.671 131 N HA 0.054 4.794 4.740 0.000 0.000 0.303 131 N C -0.737 174.550 175.510 -0.372 0.000 1.351 131 N CA -0.499 52.389 53.050 -0.270 0.000 0.991 131 N CB -0.631 37.725 38.487 -0.218 0.000 1.307 131 N HN 0.609 nan 8.380 nan 0.000 0.512 132 H N -0.553 118.643 119.070 0.210 0.000 2.587 132 H HA 0.370 4.926 4.556 0.000 0.000 0.245 132 H C 0.826 176.144 175.328 -0.017 0.000 1.238 132 H CA -0.191 55.895 56.048 0.063 0.000 0.963 132 H CB 0.737 30.509 29.762 0.016 0.000 1.904 132 H HN 0.395 nan 8.280 nan 0.000 0.584 133 A N 1.353 124.160 122.820 -0.020 0.000 1.917 133 A HA -0.182 4.138 4.320 0.000 0.000 0.219 133 A C 2.551 180.078 177.584 -0.095 0.000 1.182 133 A CA 1.796 53.795 52.037 -0.063 0.000 0.633 133 A CB -0.517 18.409 19.000 -0.124 0.000 0.819 133 A HN 0.483 nan 8.150 nan 0.000 0.448 134 A N -0.820 121.922 122.820 -0.130 0.000 2.076 134 A HA -0.174 4.146 4.320 0.000 0.000 0.220 134 A C 1.879 179.317 177.584 -0.244 0.000 1.160 134 A CA 1.671 53.613 52.037 -0.159 0.000 0.653 134 A CB -0.371 18.539 19.000 -0.150 0.000 0.801 134 A HN 0.581 nan 8.150 nan 0.000 0.455 135 Q N -0.466 119.107 119.800 -0.377 0.000 2.451 135 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 135 Q C -0.212 175.566 176.000 -0.370 0.000 0.947 135 Q CA 0.607 56.015 55.803 -0.659 0.000 0.937 135 Q CB -0.409 27.361 28.738 -1.615 0.000 1.025 135 Q HN 0.814 nan 8.270 nan 0.000 0.511 136 Q N 0.762 120.450 119.800 -0.188 0.000 2.463 136 Q HA -0.129 4.211 4.340 0.000 0.000 0.299 136 Q C -1.941 174.032 176.000 -0.046 0.000 1.353 136 Q CA 0.240 55.990 55.803 -0.090 0.000 0.828 136 Q CB -1.808 26.876 28.738 -0.090 0.000 1.157 136 Q HN 0.387 nan 8.270 nan 0.000 0.436 137 P HA -0.090 nan 4.420 nan 0.000 0.264 137 P C -0.317 176.988 177.300 0.008 0.000 1.193 137 P CA 0.546 63.692 63.100 0.076 0.000 0.763 137 P CB 0.659 32.440 31.700 0.134 0.000 0.810 138 Q N 2.605 122.345 119.800 -0.100 0.000 2.241 138 Q HA 0.376 4.716 4.340 0.000 0.000 0.254 138 Q C -0.305 175.730 176.000 0.057 0.000 0.917 138 Q CA -0.950 54.805 55.803 -0.079 0.000 0.919 138 Q CB 1.500 30.113 28.738 -0.209 0.000 1.237 138 Q HN 0.398 nan 8.270 nan 0.000 0.434 139 V N 4.454 124.428 119.914 0.100 0.000 2.775 139 V HA 0.471 4.591 4.120 0.000 0.000 0.299 139 V C -0.574 175.638 176.094 0.198 0.000 1.062 139 V CA -0.311 62.073 62.300 0.140 0.000 1.063 139 V CB 0.746 32.623 31.823 0.091 0.000 0.994 139 V HN 0.768 nan 8.190 nan 0.000 0.483 140 L N 3.190 124.520 121.223 0.178 0.000 2.441 140 L HA 0.897 5.237 4.340 0.000 0.000 0.240 140 L C -0.758 176.140 176.870 0.047 0.000 1.145 140 L CA -0.467 54.440 54.840 0.112 0.000 1.025 140 L CB 0.398 42.514 42.059 0.094 0.000 1.585 140 L HN 0.629 nan 8.230 nan 0.000 0.410 141 D N -1.070 119.335 120.400 0.009 0.000 3.719 141 D HA 0.747 5.387 4.640 0.000 0.000 0.236 141 D C -0.201 176.084 176.300 -0.025 0.000 1.496 141 D CA 0.103 54.102 54.000 -0.001 0.000 1.057 141 D CB 0.447 41.252 40.800 0.009 0.000 1.296 141 D HN 0.711 nan 8.370 nan 0.000 0.627 142 I N 0.000 120.559 120.570 -0.018 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 142 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494