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 2amt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 0.059 0.000 1.140 1 M CA 0.000 55.344 55.300 0.074 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 R N 1.146 121.670 120.500 0.039 0.000 2.575 2 R HA 0.701 5.037 4.340 -0.007 0.000 0.293 2 R C -1.526 174.766 176.300 -0.014 0.000 0.983 2 R CA -0.934 55.166 56.100 0.001 0.000 0.887 2 R CB 2.809 33.080 30.300 -0.049 0.000 1.184 2 R HN 0.566 nan 8.270 nan 0.000 0.445 3 I N 1.103 121.670 120.570 -0.004 0.000 2.499 3 I HA 0.536 4.702 4.170 -0.007 0.000 0.296 3 I C -0.069 176.052 176.117 0.007 0.000 0.992 3 I CA 0.158 61.464 61.300 0.009 0.000 1.297 3 I CB 1.698 39.710 38.000 0.020 0.000 1.410 3 I HN 0.718 nan 8.210 nan 0.000 0.507 4 G N 5.462 114.278 108.800 0.027 0.000 2.682 4 G HA2 0.389 4.345 3.960 -0.007 0.000 0.300 4 G HA3 0.389 4.345 3.960 -0.007 0.000 0.300 4 G C -1.902 173.057 174.900 0.100 0.000 1.391 4 G CA -0.382 44.744 45.100 0.043 0.000 0.990 4 G HN 0.743 nan 8.290 nan 0.000 0.501 5 H N 0.426 119.505 119.070 0.016 0.000 2.667 5 H HA 0.709 5.263 4.556 -0.004 0.000 0.353 5 H C -0.693 174.669 175.328 0.057 0.000 1.072 5 H CA -0.355 55.713 56.048 0.034 0.000 1.214 5 H CB 2.018 31.797 29.762 0.028 0.000 1.600 5 H HN 0.819 nan 8.280 nan 0.000 0.527 6 G N 3.342 111.818 108.800 -0.541 0.000 2.524 6 G HA2 0.482 4.438 3.960 -0.007 0.000 0.310 6 G HA3 0.482 4.438 3.960 -0.007 0.000 0.310 6 G C -2.171 172.537 174.900 -0.320 0.000 1.279 6 G CA -0.570 44.355 45.100 -0.291 0.000 0.974 6 G HN 0.414 nan 8.290 nan 0.000 0.484 7 F N 1.017 120.846 119.950 -0.201 0.000 2.591 7 F HA 0.685 5.210 4.527 -0.003 0.000 0.309 7 F C -1.649 174.132 175.800 -0.031 0.000 1.098 7 F CA -0.833 57.115 58.000 -0.086 0.000 0.937 7 F CB 2.825 41.852 39.000 0.045 0.000 1.250 7 F HN 0.502 nan 8.300 nan 0.000 0.447 8 D N 3.085 122.973 120.400 -0.852 0.000 2.736 8 D HA 0.668 5.304 4.640 -0.007 0.000 0.223 8 D C -1.904 173.944 176.300 -0.753 0.000 1.231 8 D CA -0.136 53.501 54.000 -0.606 0.000 0.818 8 D CB 2.723 43.380 40.800 -0.238 0.000 1.587 8 D HN 0.381 nan 8.370 nan 0.000 0.463 9 V N 3.221 122.805 119.914 -0.551 0.000 2.760 9 V HA 0.518 4.633 4.120 -0.007 0.000 0.309 9 V C -0.953 174.839 176.094 -0.503 0.000 1.077 9 V CA -0.675 61.396 62.300 -0.382 0.000 0.910 9 V CB 2.218 33.913 31.823 -0.213 0.000 1.008 9 V HN 0.608 nan 8.190 nan 0.000 0.424 10 H N 1.915 120.887 119.070 -0.162 0.000 2.679 10 H HA 0.699 5.252 4.556 -0.006 0.000 0.360 10 H C -0.040 175.151 175.328 -0.229 0.000 1.105 10 H CA -0.255 55.700 56.048 -0.155 0.000 1.196 10 H CB 2.311 32.003 29.762 -0.117 0.000 1.636 10 H HN 0.831 nan 8.280 nan 0.000 0.531 11 A N 3.018 125.815 122.820 -0.038 0.000 2.340 11 A HA 0.403 4.719 4.320 -0.007 0.000 0.268 11 A C -0.436 177.124 177.584 -0.040 0.000 1.100 11 A CA -0.290 51.697 52.037 -0.084 0.000 0.803 11 A CB -0.012 18.974 19.000 -0.023 0.000 1.043 11 A HN 0.403 nan 8.150 nan 0.000 0.488 12 F N 0.661 120.670 119.950 0.098 0.000 2.444 12 F HA 0.522 5.045 4.527 -0.006 0.000 0.331 12 F C 1.221 177.065 175.800 0.074 0.000 1.167 12 F CA 0.752 58.815 58.000 0.104 0.000 1.262 12 F CB 1.039 40.126 39.000 0.145 0.000 1.196 12 F HN 0.830 nan 8.300 nan 0.000 0.583 13 G N -0.128 108.854 108.800 0.303 0.000 2.429 13 G HA2 0.554 4.510 3.960 -0.007 0.000 0.300 13 G HA3 0.554 4.510 3.960 -0.007 0.000 0.300 13 G C -0.562 174.407 174.900 0.115 0.000 1.598 13 G CA 0.189 45.385 45.100 0.159 0.000 0.863 13 G HN 1.254 nan 8.290 nan 0.000 0.614 14 G N 0.447 109.288 108.800 0.068 0.000 2.601 14 G HA2 0.136 4.092 3.960 -0.007 0.000 0.252 14 G HA3 0.136 4.092 3.960 -0.007 0.000 0.252 14 G C -0.165 174.751 174.900 0.027 0.000 1.294 14 G CA 0.327 45.452 45.100 0.042 0.000 0.912 14 G HN 1.074 nan 8.290 nan 0.000 0.574 15 E N 0.381 120.592 120.200 0.019 0.000 2.232 15 E HA 0.572 4.917 4.350 -0.007 0.000 0.265 15 E C 1.012 177.625 176.600 0.020 0.000 1.001 15 E CA 0.046 56.446 56.400 -0.000 0.000 0.870 15 E CB 0.726 30.421 29.700 -0.007 0.000 1.175 15 E HN 1.037 nan 8.360 nan 0.000 0.407 16 G N 1.418 110.223 108.800 0.008 0.000 2.684 16 G HA2 0.326 4.282 3.960 -0.007 0.000 0.255 16 G HA3 0.326 4.282 3.960 -0.007 0.000 0.255 16 G C -1.997 172.920 174.900 0.029 0.000 1.219 16 G CA -0.538 44.586 45.100 0.041 0.000 0.901 16 G HN 0.319 nan 8.290 nan 0.000 0.548 17 P HA 0.420 nan 4.420 nan 0.000 0.280 17 P C -0.102 177.233 177.300 0.058 0.000 1.272 17 P CA -0.583 62.545 63.100 0.048 0.000 0.819 17 P CB 1.177 32.889 31.700 0.020 0.000 1.122 18 I N -2.184 118.426 120.570 0.066 0.000 2.566 18 I HA 0.558 4.724 4.170 -0.007 0.000 0.303 18 I C -0.085 176.018 176.117 -0.024 0.000 0.983 18 I CA -1.072 60.255 61.300 0.045 0.000 1.235 18 I CB 1.243 39.294 38.000 0.086 0.000 1.386 18 I HN 0.164 nan 8.210 nan 0.000 0.494 19 I N 5.783 126.324 120.570 -0.048 0.000 2.382 19 I HA 0.461 4.627 4.170 -0.007 0.000 0.286 19 I C -1.152 174.909 176.117 -0.093 0.000 1.002 19 I CA -0.564 60.693 61.300 -0.072 0.000 1.135 19 I CB 0.852 38.804 38.000 -0.079 0.000 1.288 19 I HN 0.468 nan 8.210 nan 0.000 0.448 20 I N 7.127 127.651 120.570 -0.077 0.000 2.447 20 I HA 0.352 4.517 4.170 -0.007 0.000 0.287 20 I C 0.885 176.984 176.117 -0.030 0.000 1.023 20 I CA -0.550 60.705 61.300 -0.075 0.000 1.083 20 I CB 0.990 38.945 38.000 -0.074 0.000 1.245 20 I HN 0.833 nan 8.210 nan 0.000 0.434 21 G N 4.520 113.298 108.800 -0.037 0.000 2.305 21 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.287 21 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.287 21 G C 1.052 176.014 174.900 0.103 0.000 1.036 21 G CA 0.796 45.907 45.100 0.018 0.000 0.887 21 G HN 1.710 nan 8.290 nan 0.000 0.505 22 G N -3.196 105.613 108.800 0.015 0.000 2.168 22 G HA2 -0.040 3.916 3.960 -0.007 0.000 0.263 22 G HA3 -0.040 3.916 3.960 -0.007 0.000 0.263 22 G C 0.369 175.311 174.900 0.071 0.000 0.977 22 G CA 0.725 45.802 45.100 -0.037 0.000 0.659 22 G HN 1.733 nan 8.290 nan 0.000 0.533 23 V N 1.200 121.200 119.914 0.144 0.000 2.384 23 V HA 0.452 4.568 4.120 -0.007 0.000 0.287 23 V C 0.822 176.928 176.094 0.020 0.000 1.020 23 V CA -0.968 61.434 62.300 0.170 0.000 0.850 23 V CB 1.568 33.496 31.823 0.176 0.000 0.987 23 V HN 0.325 nan 8.190 nan 0.000 0.436 24 R N 4.913 125.425 120.500 0.019 0.000 2.288 24 R HA 0.448 4.784 4.340 -0.007 0.000 0.330 24 R C -0.794 175.452 176.300 -0.090 0.000 1.069 24 R CA -0.043 56.039 56.100 -0.028 0.000 0.941 24 R CB 0.440 30.738 30.300 -0.002 0.000 0.998 24 R HN 0.595 nan 8.270 nan 0.000 0.452 25 I N 5.726 126.197 120.570 -0.165 0.000 2.354 25 I HA 0.255 4.421 4.170 -0.007 0.000 0.292 25 I C -2.054 174.015 176.117 -0.081 0.000 0.989 25 I CA -2.728 58.394 61.300 -0.298 0.000 1.188 25 I CB 1.783 39.495 38.000 -0.481 0.000 1.342 25 I HN 0.231 nan 8.210 nan 0.000 0.457 26 P HA 0.064 nan 4.420 nan 0.000 0.267 26 P C -1.371 176.017 177.300 0.147 0.000 1.205 26 P CA 0.400 63.536 63.100 0.060 0.000 0.765 26 P CB 0.206 31.946 31.700 0.067 0.000 0.828 27 Y N 1.150 121.421 120.300 -0.048 0.000 2.624 27 Y HA 0.109 4.655 4.550 -0.007 0.000 0.334 27 Y C 1.343 177.188 175.900 -0.091 0.000 1.155 27 Y CA -0.977 57.079 58.100 -0.075 0.000 1.046 27 Y CB 1.445 39.852 38.460 -0.090 0.000 1.316 27 Y HN 0.499 nan 8.280 nan 0.000 0.457 28 E N 1.274 120.981 120.200 -0.821 0.000 2.209 28 E HA -0.067 4.279 4.350 -0.007 0.000 0.196 28 E C -0.492 175.833 176.600 -0.458 0.000 0.993 28 E CA 1.200 57.230 56.400 -0.616 0.000 0.819 28 E CB 0.356 29.640 29.700 -0.693 0.000 0.745 28 E HN 0.427 nan 8.360 nan 0.000 0.477 29 K N -0.384 119.718 120.400 -0.496 0.000 2.444 29 K HA 0.550 4.866 4.320 -0.007 0.000 0.252 29 K C -0.246 176.429 176.600 0.125 0.000 0.993 29 K CA -0.484 55.708 56.287 -0.158 0.000 0.847 29 K CB 2.235 34.576 32.500 -0.266 0.000 1.340 29 K HN 0.087 nan 8.250 nan 0.000 0.446 30 G N 0.366 109.269 108.800 0.170 0.000 2.990 30 G HA2 0.701 4.657 3.960 -0.007 0.000 0.208 30 G HA3 0.701 4.657 3.960 -0.007 0.000 0.208 30 G C -1.287 173.804 174.900 0.319 0.000 1.334 30 G CA -0.703 44.528 45.100 0.218 0.000 1.024 30 G HN 0.327 nan 8.290 nan 0.000 0.574 31 L N 0.142 121.469 121.223 0.173 0.000 2.410 31 L HA 0.388 4.724 4.340 -0.007 0.000 0.270 31 L C 0.815 177.701 176.870 0.027 0.000 0.983 31 L CA -0.612 54.290 54.840 0.104 0.000 0.822 31 L CB 2.601 44.667 42.059 0.011 0.000 1.285 31 L HN 0.442 nan 8.230 nan 0.000 0.409 32 L N 2.168 123.413 121.223 0.038 0.000 2.095 32 L HA 0.125 4.461 4.340 -0.007 0.000 0.204 32 L C 1.505 178.396 176.870 0.035 0.000 1.080 32 L CA 0.598 55.471 54.840 0.054 0.000 0.759 32 L CB 0.135 42.239 42.059 0.075 0.000 0.914 32 L HN 0.827 nan 8.230 nan 0.000 0.439 33 A N -0.777 122.042 122.820 -0.001 0.000 2.567 33 A HA -0.238 4.078 4.320 -0.007 0.000 0.236 33 A C 0.374 178.004 177.584 0.077 0.000 1.088 33 A CA 0.246 52.306 52.037 0.037 0.000 0.776 33 A CB -0.259 18.714 19.000 -0.045 0.000 1.033 33 A HN 0.444 nan 8.150 nan 0.000 0.513 34 H N 0.290 119.361 119.070 0.001 0.000 3.109 34 H HA 0.312 4.864 4.556 -0.007 0.000 0.298 34 H C 0.699 176.023 175.328 -0.007 0.000 1.248 34 H CA 0.265 56.312 56.048 -0.003 0.000 1.204 34 H CB -0.845 28.921 29.762 0.008 0.000 1.367 34 H HN 0.666 nan 8.280 nan 0.000 0.592 35 S N -1.581 114.068 115.700 -0.084 0.000 2.721 35 S HA 0.137 4.603 4.470 -0.007 0.000 0.296 35 S C 0.949 175.483 174.600 -0.110 0.000 1.093 35 S CA -0.299 57.825 58.200 -0.126 0.000 0.959 35 S CB 0.759 63.968 63.200 0.015 0.000 1.301 35 S HN 0.328 nan 8.310 nan 0.000 0.550 36 D N -0.744 119.592 120.400 -0.108 0.000 2.363 36 D HA 0.205 4.841 4.640 -0.007 0.000 0.226 36 D C 1.314 177.500 176.300 -0.191 0.000 1.020 36 D CA 0.709 54.636 54.000 -0.122 0.000 0.892 36 D CB -1.012 39.718 40.800 -0.117 0.000 0.900 36 D HN 1.240 nan 8.370 nan 0.000 0.531 37 G N 0.484 109.113 108.800 -0.285 0.000 2.147 37 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.244 37 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.244 37 G C -0.225 174.381 174.900 -0.490 0.000 1.005 37 G CA 0.052 44.797 45.100 -0.592 0.000 0.713 37 G HN 0.460 nan 8.290 nan 0.000 0.515 38 D N 1.069 121.139 120.400 -0.550 0.000 2.441 38 D HA 0.286 4.922 4.640 -0.007 0.000 0.243 38 D C 2.155 178.132 176.300 -0.538 0.000 1.257 38 D CA 0.491 54.196 54.000 -0.492 0.000 1.027 38 D CB 0.484 41.019 40.800 -0.442 0.000 1.084 38 D HN 0.449 nan 8.370 nan 0.000 0.514 39 V N 2.634 122.435 119.914 -0.190 0.000 2.392 39 V HA -0.247 3.869 4.120 -0.007 0.000 0.249 39 V C 2.328 178.347 176.094 -0.125 0.000 1.059 39 V CA 1.685 63.947 62.300 -0.063 0.000 1.051 39 V CB -1.112 30.679 31.823 -0.053 0.000 0.658 39 V HN 0.438 nan 8.190 nan 0.000 0.455 40 A N 0.861 123.600 122.820 -0.135 0.000 1.877 40 A HA -0.052 4.264 4.320 -0.007 0.000 0.216 40 A C 2.292 179.821 177.584 -0.092 0.000 1.186 40 A CA 2.212 54.189 52.037 -0.100 0.000 0.620 40 A CB -0.652 18.300 19.000 -0.079 0.000 0.822 40 A HN 0.550 nan 8.150 nan 0.000 0.443 41 L N -1.623 119.519 121.223 -0.135 0.000 2.109 41 L HA -0.145 4.190 4.340 -0.007 0.000 0.207 41 L C 2.512 179.388 176.870 0.011 0.000 1.086 41 L CA 1.385 56.173 54.840 -0.087 0.000 0.760 41 L CB -0.814 41.175 42.059 -0.117 0.000 0.910 41 L HN 0.568 nan 8.230 nan 0.000 0.437 42 H N -0.431 118.627 119.070 -0.021 0.000 2.357 42 H HA -0.090 4.461 4.556 -0.007 0.000 0.301 42 H C 2.369 177.681 175.328 -0.026 0.000 1.082 42 H CA 0.797 56.842 56.048 -0.005 0.000 1.342 42 H CB 0.108 29.889 29.762 0.031 0.000 1.389 42 H HN 0.370 nan 8.280 nan 0.000 0.511 43 A N 1.117 123.969 122.820 0.055 0.000 1.930 43 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 43 A C 2.266 179.832 177.584 -0.030 0.000 1.175 43 A CA 1.174 53.194 52.037 -0.028 0.000 0.627 43 A CB -0.549 18.393 19.000 -0.096 0.000 0.815 43 A HN 0.306 nan 8.150 nan 0.000 0.443 44 L N -0.162 121.049 121.223 -0.020 0.000 2.017 44 L HA -0.105 4.231 4.340 -0.007 0.000 0.208 44 L C 2.452 179.327 176.870 0.009 0.000 1.073 44 L CA 2.820 57.647 54.840 -0.022 0.000 0.745 44 L CB -1.107 40.931 42.059 -0.034 0.000 0.894 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 T N -0.485 114.097 114.554 0.046 0.000 2.684 45 T HA -0.188 4.157 4.350 -0.007 0.000 0.267 45 T C 1.536 176.277 174.700 0.067 0.000 1.036 45 T CA 1.657 63.807 62.100 0.084 0.000 1.148 45 T CB -0.409 68.539 68.868 0.133 0.000 0.863 45 T HN 0.371 nan 8.240 nan 0.000 0.436 46 D N 1.015 121.444 120.400 0.049 0.000 2.144 46 D HA 0.014 4.650 4.640 -0.007 0.000 0.199 46 D C 2.346 178.655 176.300 0.014 0.000 0.984 46 D CA 1.163 55.180 54.000 0.029 0.000 0.834 46 D CB -0.483 40.332 40.800 0.025 0.000 0.955 46 D HN 0.392 nan 8.370 nan 0.000 0.465 47 A N 0.453 123.268 122.820 -0.008 0.000 1.877 47 A HA -0.144 4.172 4.320 -0.007 0.000 0.216 47 A C 2.392 179.982 177.584 0.009 0.000 1.186 47 A CA 1.059 53.089 52.037 -0.012 0.000 0.620 47 A CB -0.803 18.174 19.000 -0.039 0.000 0.822 47 A HN 0.218 nan 8.150 nan 0.000 0.443 48 L N -0.750 120.489 121.223 0.026 0.000 2.027 48 L HA -0.147 4.189 4.340 -0.007 0.000 0.206 48 L C 2.589 179.483 176.870 0.040 0.000 1.074 48 L CA 1.074 55.951 54.840 0.061 0.000 0.745 48 L CB -0.525 41.611 42.059 0.129 0.000 0.898 48 L HN 0.356 nan 8.230 nan 0.000 0.433 49 L N -0.507 120.740 121.223 0.040 0.000 2.079 49 L HA -0.160 4.176 4.340 -0.007 0.000 0.210 49 L C 2.641 179.499 176.870 -0.021 0.000 1.081 49 L CA 1.356 56.200 54.840 0.007 0.000 0.752 49 L CB -1.148 40.911 42.059 0.000 0.000 0.896 49 L HN 0.358 nan 8.230 nan 0.000 0.433 50 G N -0.496 108.299 108.800 -0.008 0.000 2.418 50 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 50 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 50 G C 1.752 176.629 174.900 -0.037 0.000 1.158 50 G CA 0.767 45.863 45.100 -0.007 0.000 0.771 50 G HN 0.472 nan 8.290 nan 0.000 0.545 51 A N 0.849 123.631 122.820 -0.063 0.000 1.969 51 A HA 0.398 4.714 4.320 -0.007 0.000 0.218 51 A C 2.600 180.010 177.584 -0.289 0.000 1.169 51 A CA 1.929 53.890 52.037 -0.127 0.000 0.635 51 A CB -0.425 18.511 19.000 -0.108 0.000 0.810 51 A HN 0.750 nan 8.150 nan 0.000 0.445 52 A N -1.726 120.907 122.820 -0.312 0.000 2.218 52 A HA 0.486 4.802 4.320 -0.007 0.000 0.209 52 A C 1.462 178.983 177.584 -0.105 0.000 1.168 52 A CA 1.118 52.894 52.037 -0.436 0.000 0.804 52 A CB -0.797 18.059 19.000 -0.241 0.000 0.834 52 A HN 1.991 nan 8.150 nan 0.000 0.482 53 A N -1.523 121.256 122.820 -0.069 0.000 2.869 53 A HA -0.159 4.157 4.320 -0.007 0.000 0.280 53 A C 0.644 178.226 177.584 -0.003 0.000 1.458 53 A CA 1.139 53.168 52.037 -0.014 0.000 0.776 53 A CB -2.314 16.694 19.000 0.014 0.000 1.028 53 A HN 0.626 nan 8.150 nan 0.000 0.547 54 L N -1.151 120.062 121.223 -0.017 0.000 2.791 54 L HA 0.469 4.805 4.340 -0.007 0.000 0.239 54 L C 1.719 178.560 176.870 -0.049 0.000 1.203 54 L CA 0.619 55.442 54.840 -0.028 0.000 1.002 54 L CB -0.252 41.787 42.059 -0.032 0.000 1.295 54 L HN 1.413 nan 8.230 nan 0.000 0.504 55 G N 1.407 110.187 108.800 -0.034 0.000 2.650 55 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.264 55 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.264 55 G C -0.617 174.265 174.900 -0.030 0.000 1.263 55 G CA 0.180 45.260 45.100 -0.034 0.000 0.960 55 G HN 0.501 nan 8.290 nan 0.000 0.548 56 D N -1.398 118.973 120.400 -0.048 0.000 2.643 56 D HA 0.530 5.165 4.640 -0.007 0.000 0.283 56 D C -0.130 176.138 176.300 -0.053 0.000 1.242 56 D CA -0.395 53.587 54.000 -0.030 0.000 0.863 56 D CB 0.718 41.515 40.800 -0.006 0.000 1.382 56 D HN 1.038 nan 8.370 nan 0.000 0.444 57 I N 0.624 121.194 120.570 0.001 0.000 2.501 57 I HA 0.437 4.603 4.170 -0.007 0.000 0.305 57 I C 0.487 176.625 176.117 0.034 0.000 1.197 57 I CA 0.777 62.117 61.300 0.067 0.000 1.793 57 I CB -1.091 36.966 38.000 0.094 0.000 1.521 57 I HN 0.723 nan 8.210 nan 0.000 0.843 58 G N 5.161 113.957 108.800 -0.008 0.000 3.989 58 G HA2 -0.144 3.811 3.960 -0.007 0.000 0.183 58 G HA3 -0.144 3.811 3.960 -0.007 0.000 0.183 58 G C 1.036 175.914 174.900 -0.037 0.000 0.892 58 G CA 0.009 45.107 45.100 -0.002 0.000 0.914 58 G HN 0.418 nan 8.290 nan 0.000 0.347 59 K N 0.036 120.391 120.400 -0.074 0.000 2.103 59 K HA 0.205 4.521 4.320 -0.007 0.000 0.204 59 K C 2.294 178.791 176.600 -0.173 0.000 1.052 59 K CA 1.170 57.402 56.287 -0.092 0.000 0.945 59 K CB -0.046 32.406 32.500 -0.081 0.000 0.722 59 K HN 0.246 nan 8.250 nan 0.000 0.443 60 L N 0.112 121.140 121.223 -0.326 0.000 2.095 60 L HA 0.040 4.376 4.340 -0.007 0.000 0.204 60 L C 0.036 176.433 176.870 -0.789 0.000 1.080 60 L CA 1.224 55.671 54.840 -0.656 0.000 0.759 60 L CB 0.213 41.660 42.059 -1.020 0.000 0.914 60 L HN 0.009 nan 8.230 nan 0.000 0.439 61 F N 0.034 119.915 119.950 -0.116 0.000 2.451 61 F HA 0.427 4.950 4.527 -0.007 0.000 0.367 61 F C -2.190 173.593 175.800 -0.028 0.000 1.100 61 F CA -2.989 54.949 58.000 -0.104 0.000 1.171 61 F CB -0.300 38.563 39.000 -0.228 0.000 1.405 61 F HN -0.152 nan 8.300 nan 0.000 0.482 62 P HA 0.001 nan 4.420 nan 0.000 0.268 62 P C 0.909 178.278 177.300 0.116 0.000 1.205 62 P CA 0.017 63.173 63.100 0.093 0.000 0.771 62 P CB 1.096 32.839 31.700 0.071 0.000 0.858 63 D N 1.679 122.131 120.400 0.087 0.000 2.218 63 D HA -0.140 4.496 4.640 -0.007 0.000 0.204 63 D C 1.268 177.620 176.300 0.088 0.000 0.976 63 D CA 1.872 55.926 54.000 0.090 0.000 0.853 63 D CB 0.170 41.013 40.800 0.071 0.000 0.939 63 D HN 0.455 nan 8.370 nan 0.000 0.481 64 T N -1.684 112.913 114.554 0.072 0.000 2.821 64 T HA -0.173 4.173 4.350 -0.007 0.000 0.267 64 T C 0.946 175.689 174.700 0.071 0.000 1.046 64 T CA 0.449 62.585 62.100 0.061 0.000 1.139 64 T CB -0.269 68.626 68.868 0.046 0.000 0.871 64 T HN -0.113 nan 8.240 nan 0.000 0.454 65 D N 3.446 123.902 120.400 0.093 0.000 2.358 65 D HA 0.213 4.849 4.640 -0.007 0.000 0.258 65 D C -1.880 174.490 176.300 0.116 0.000 1.223 65 D CA -2.381 51.683 54.000 0.107 0.000 0.886 65 D CB 1.563 42.450 40.800 0.146 0.000 1.120 65 D HN 0.150 nan 8.370 nan 0.000 0.482 66 P HA 0.152 nan 4.420 nan 0.000 0.253 66 P C 0.675 177.993 177.300 0.030 0.000 1.260 66 P CA 0.062 63.200 63.100 0.063 0.000 0.800 66 P CB 0.384 32.108 31.700 0.040 0.000 1.162 67 A N -0.455 122.380 122.820 0.024 0.000 1.902 67 A HA -0.103 4.213 4.320 -0.007 0.000 0.217 67 A C 1.255 178.677 177.584 -0.269 0.000 1.181 67 A CA 1.248 53.216 52.037 -0.114 0.000 0.623 67 A CB -1.368 17.573 19.000 -0.098 0.000 0.818 67 A HN 0.173 nan 8.150 nan 0.000 0.443 68 F N -0.260 119.712 119.950 0.036 0.000 2.837 68 F HA 0.311 4.834 4.527 -0.006 0.000 0.298 68 F C 0.498 176.266 175.800 -0.054 0.000 1.161 68 F CA -0.492 57.495 58.000 -0.022 0.000 1.353 68 F CB 0.138 39.113 39.000 -0.041 0.000 0.951 68 F HN -0.023 nan 8.300 nan 0.000 0.508 69 K N 0.402 120.850 120.400 0.080 0.000 2.379 69 K HA 0.434 4.750 4.320 -0.007 0.000 0.284 69 K C 1.205 177.812 176.600 0.012 0.000 1.044 69 K CA 0.986 57.311 56.287 0.063 0.000 0.974 69 K CB 0.405 32.962 32.500 0.096 0.000 0.962 69 K HN 0.373 nan 8.250 nan 0.000 0.474 70 G N 2.144 110.905 108.800 -0.066 0.000 2.179 70 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.260 70 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.260 70 G C 0.215 175.067 174.900 -0.081 0.000 0.977 70 G CA 0.077 45.132 45.100 -0.075 0.000 0.641 70 G HN 0.953 nan 8.290 nan 0.000 0.533 71 A N 0.668 123.447 122.820 -0.068 0.000 2.477 71 A HA 0.525 4.841 4.320 -0.007 0.000 0.246 71 A C 0.667 178.192 177.584 -0.099 0.000 1.078 71 A CA 0.765 52.771 52.037 -0.051 0.000 0.770 71 A CB 0.143 19.151 19.000 0.013 0.000 1.011 71 A HN 1.041 nan 8.150 nan 0.000 0.494 72 D N 1.328 121.676 120.400 -0.086 0.000 2.383 72 D HA 0.293 4.929 4.640 -0.007 0.000 0.248 72 D C 0.844 177.087 176.300 -0.095 0.000 1.170 72 D CA 0.105 54.048 54.000 -0.095 0.000 0.977 72 D CB 0.532 41.273 40.800 -0.098 0.000 1.120 72 D HN 0.164 nan 8.370 nan 0.000 0.481 73 S N -0.730 114.925 115.700 -0.076 0.000 2.423 73 S HA -0.081 4.385 4.470 -0.007 0.000 0.231 73 S C 1.751 176.310 174.600 -0.068 0.000 1.014 73 S CA 0.508 58.684 58.200 -0.039 0.000 0.965 73 S CB -0.235 62.908 63.200 -0.094 0.000 0.785 73 S HN 0.404 nan 8.310 nan 0.000 0.495 74 R N 1.020 121.463 120.500 -0.095 0.000 2.090 74 R HA -0.008 4.328 4.340 -0.007 0.000 0.228 74 R C 2.141 178.405 176.300 -0.060 0.000 1.110 74 R CA 1.087 57.135 56.100 -0.088 0.000 0.973 74 R CB -0.159 30.055 30.300 -0.143 0.000 0.869 74 R HN 0.509 nan 8.270 nan 0.000 0.440 75 E N 0.634 120.792 120.200 -0.069 0.000 2.072 75 E HA -0.127 4.219 4.350 -0.007 0.000 0.190 75 E C 2.019 178.567 176.600 -0.087 0.000 0.982 75 E CA 0.848 57.225 56.400 -0.038 0.000 0.803 75 E CB 0.004 29.692 29.700 -0.019 0.000 0.755 75 E HN 0.260 nan 8.360 nan 0.000 0.453 76 L N 0.544 121.634 121.223 -0.223 0.000 2.093 76 L HA -0.165 4.171 4.340 -0.007 0.000 0.208 76 L C 2.516 179.319 176.870 -0.112 0.000 1.085 76 L CA 0.381 54.933 54.840 -0.480 0.000 0.755 76 L CB -0.318 41.359 42.059 -0.635 0.000 0.904 76 L HN 0.183 nan 8.230 nan 0.000 0.435 77 L N 0.022 121.235 121.223 -0.015 0.000 2.017 77 L HA -0.197 4.138 4.340 -0.007 0.000 0.208 77 L C 2.750 179.703 176.870 0.139 0.000 1.073 77 L CA 1.747 56.629 54.840 0.071 0.000 0.745 77 L CB -0.458 41.615 42.059 0.024 0.000 0.894 77 L HN 0.077 nan 8.230 nan 0.000 0.432 78 R N -0.722 119.844 120.500 0.109 0.000 2.096 78 R HA -0.192 4.144 4.340 -0.007 0.000 0.235 78 R C 2.209 178.640 176.300 0.219 0.000 1.127 78 R CA 1.389 57.595 56.100 0.177 0.000 0.968 78 R CB -0.312 30.058 30.300 0.117 0.000 0.861 78 R HN 0.425 nan 8.270 nan 0.000 0.440 79 E N 1.030 121.337 120.200 0.179 0.000 2.072 79 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 79 E C 1.778 178.520 176.600 0.235 0.000 0.985 79 E CA 1.568 58.097 56.400 0.216 0.000 0.801 79 E CB -0.151 29.679 29.700 0.216 0.000 0.750 79 E HN 0.279 nan 8.360 nan 0.000 0.452 80 A N 1.042 124.041 122.820 0.298 0.000 1.902 80 A HA -0.183 4.133 4.320 -0.007 0.000 0.217 80 A C 2.290 180.012 177.584 0.230 0.000 1.181 80 A CA 1.451 53.626 52.037 0.230 0.000 0.623 80 A CB -1.470 17.684 19.000 0.257 0.000 0.818 80 A HN 0.700 nan 8.150 nan 0.000 0.443 81 W N 0.474 121.814 121.300 0.066 0.000 2.363 81 W HA -0.146 4.510 4.660 -0.008 0.000 0.296 81 W C 2.371 178.926 176.519 0.059 0.000 1.212 81 W CA 1.490 58.867 57.345 0.054 0.000 1.260 81 W CB -0.171 29.316 29.460 0.045 0.000 1.131 81 W HN 0.339 nan 8.180 nan 0.000 0.530 82 R N 0.499 121.020 120.500 0.035 0.000 2.073 82 R HA -0.167 4.169 4.340 -0.007 0.000 0.234 82 R C 2.402 178.634 176.300 -0.114 0.000 1.134 82 R CA 1.589 57.646 56.100 -0.071 0.000 0.952 82 R CB -0.329 29.999 30.300 0.046 0.000 0.850 82 R HN 0.175 nan 8.270 nan 0.000 0.433 83 R N -0.140 120.335 120.500 -0.043 0.000 2.115 83 R HA -0.056 4.280 4.340 -0.007 0.000 0.230 83 R C 2.301 178.560 176.300 -0.068 0.000 1.111 83 R CA 1.123 57.195 56.100 -0.046 0.000 0.976 83 R CB -0.215 30.067 30.300 -0.029 0.000 0.870 83 R HN 0.280 nan 8.270 nan 0.000 0.445 84 I N 0.919 121.431 120.570 -0.097 0.000 2.252 84 I HA -0.260 3.906 4.170 -0.007 0.000 0.245 84 I C 2.376 178.389 176.117 -0.173 0.000 1.102 84 I CA 1.358 62.616 61.300 -0.070 0.000 1.385 84 I CB -0.182 37.783 38.000 -0.058 0.000 1.064 84 I HN 0.184 nan 8.210 nan 0.000 0.414 85 Q N 0.419 119.931 119.800 -0.480 0.000 2.224 85 Q HA -0.131 4.205 4.340 -0.007 0.000 0.203 85 Q C 2.397 178.249 176.000 -0.246 0.000 0.970 85 Q CA 1.370 56.900 55.803 -0.457 0.000 0.865 85 Q CB -0.183 28.180 28.738 -0.625 0.000 0.922 85 Q HN 0.566 nan 8.270 nan 0.000 0.445 86 A N 1.369 124.079 122.820 -0.184 0.000 2.019 86 A HA -0.156 4.160 4.320 -0.007 0.000 0.219 86 A C 1.755 179.265 177.584 -0.123 0.000 1.164 86 A CA 1.100 53.064 52.037 -0.123 0.000 0.644 86 A CB -0.127 18.824 19.000 -0.082 0.000 0.805 86 A HN 0.137 nan 8.150 nan 0.000 0.449 87 K N -1.512 118.813 120.400 -0.125 0.000 2.487 87 K HA 0.170 4.486 4.320 -0.007 0.000 0.192 87 K C 0.988 177.345 176.600 -0.405 0.000 1.027 87 K CA 0.509 56.685 56.287 -0.185 0.000 1.054 87 K CB -0.033 32.445 32.500 -0.038 0.000 0.824 87 K HN 0.658 nan 8.250 nan 0.000 0.510 88 G N 0.820 109.421 108.800 -0.331 0.000 2.144 88 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.218 88 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.218 88 G C -0.439 174.253 174.900 -0.346 0.000 0.988 88 G CA -0.369 44.533 45.100 -0.330 0.000 0.659 88 G HN 0.178 nan 8.290 nan 0.000 0.522 89 Y N 1.698 121.920 120.300 -0.129 0.000 2.299 89 Y HA 0.587 5.133 4.550 -0.007 0.000 0.326 89 Y C 1.272 177.094 175.900 -0.130 0.000 1.164 89 Y CA 0.152 58.194 58.100 -0.096 0.000 1.234 89 Y CB 1.377 39.794 38.460 -0.072 0.000 1.219 89 Y HN 0.307 nan 8.280 nan 0.000 0.497 90 T N -0.119 114.550 114.554 0.191 0.000 2.927 90 T HA 0.610 4.956 4.350 -0.007 0.000 0.286 90 T C -0.995 173.962 174.700 0.428 0.000 1.040 90 T CA -1.041 61.212 62.100 0.255 0.000 1.010 90 T CB 1.394 70.366 68.868 0.173 0.000 1.177 90 T HN 0.430 nan 8.240 nan 0.000 0.546 91 L N 1.433 122.942 121.223 0.478 0.000 2.290 91 L HA 0.606 4.942 4.340 -0.007 0.000 0.284 91 L C 1.112 178.073 176.870 0.151 0.000 1.078 91 L CA 0.311 55.326 54.840 0.291 0.000 0.815 91 L CB 0.660 42.754 42.059 0.058 0.000 1.162 91 L HN 0.981 nan 8.230 nan 0.000 0.435 92 G N 4.056 112.926 108.800 0.115 0.000 2.658 92 G HA2 0.016 3.972 3.960 -0.007 0.000 0.217 92 G HA3 0.016 3.972 3.960 -0.007 0.000 0.217 92 G C 0.056 174.984 174.900 0.047 0.000 1.319 92 G CA 0.570 45.717 45.100 0.078 0.000 0.885 92 G HN 0.727 nan 8.290 nan 0.000 0.553 93 N N -1.455 117.261 118.700 0.026 0.000 2.823 93 N HA 0.393 5.129 4.740 -0.007 0.000 0.251 93 N C -1.265 174.236 175.510 -0.014 0.000 1.392 93 N CA -0.149 52.902 53.050 0.002 0.000 0.864 93 N CB 2.058 40.553 38.487 0.013 0.000 1.481 93 N HN 0.754 nan 8.380 nan 0.000 0.508 94 V N -2.325 117.570 119.914 -0.031 0.000 2.914 94 V HA 0.770 4.886 4.120 -0.007 0.000 0.314 94 V C -1.252 174.829 176.094 -0.022 0.000 1.084 94 V CA -0.619 61.660 62.300 -0.035 0.000 0.963 94 V CB 1.724 33.507 31.823 -0.067 0.000 1.025 94 V HN 0.843 nan 8.190 nan 0.000 0.432 95 D N 1.461 121.853 120.400 -0.014 0.000 2.863 95 D HA 0.674 5.310 4.640 -0.007 0.000 0.245 95 D C -1.374 174.921 176.300 -0.009 0.000 1.211 95 D CA -0.143 53.853 54.000 -0.007 0.000 0.888 95 D CB 2.240 43.044 40.800 0.006 0.000 1.483 95 D HN 0.629 nan 8.370 nan 0.000 0.533 96 V N 2.833 122.740 119.914 -0.012 0.000 2.487 96 V HA 0.555 4.671 4.120 -0.007 0.000 0.298 96 V C -0.082 176.007 176.094 -0.007 0.000 1.028 96 V CA -0.649 61.641 62.300 -0.017 0.000 0.860 96 V CB 2.040 33.846 31.823 -0.028 0.000 0.991 96 V HN 0.645 nan 8.190 nan 0.000 0.427 97 T N 5.905 120.459 114.554 -0.001 0.000 2.963 97 T HA 0.544 4.890 4.350 -0.007 0.000 0.343 97 T C -0.113 174.586 174.700 -0.001 0.000 1.146 97 T CA -0.117 61.989 62.100 0.009 0.000 1.016 97 T CB 0.274 69.161 68.868 0.033 0.000 1.046 97 T HN 0.401 nan 8.240 nan 0.000 0.496 98 I N 3.847 124.409 120.570 -0.013 0.000 2.452 98 I HA 0.259 4.424 4.170 -0.007 0.000 0.287 98 I C 0.161 176.266 176.117 -0.020 0.000 1.079 98 I CA -0.237 61.046 61.300 -0.027 0.000 1.387 98 I CB 0.479 38.461 38.000 -0.030 0.000 1.404 98 I HN 0.488 nan 8.210 nan 0.000 0.522 99 I N 7.151 127.705 120.570 -0.027 0.000 2.307 99 I HA 0.566 4.732 4.170 -0.007 0.000 0.287 99 I C 0.148 176.238 176.117 -0.044 0.000 1.054 99 I CA 0.014 61.298 61.300 -0.026 0.000 1.218 99 I CB 0.659 38.653 38.000 -0.011 0.000 1.398 99 I HN 0.661 nan 8.210 nan 0.000 0.475 100 A N 4.549 127.351 122.820 -0.030 0.000 2.540 100 A HA 0.448 4.764 4.320 -0.007 0.000 0.297 100 A C 0.017 177.605 177.584 0.005 0.000 1.056 100 A CA -0.513 51.517 52.037 -0.013 0.000 0.700 100 A CB 1.922 20.911 19.000 -0.018 0.000 1.280 100 A HN 0.531 nan 8.150 nan 0.000 0.398 101 Q N 0.983 120.804 119.800 0.035 0.000 2.083 101 Q HA 0.407 4.743 4.340 -0.007 0.000 0.198 101 Q C 0.557 176.586 176.000 0.049 0.000 0.969 101 Q CA 2.205 58.035 55.803 0.045 0.000 0.838 101 Q CB 0.130 28.910 28.738 0.071 0.000 0.900 101 Q HN 1.472 nan 8.270 nan 0.000 0.436 102 A N -0.338 122.511 122.820 0.048 0.000 2.606 102 A HA 0.673 4.989 4.320 -0.007 0.000 0.293 102 A C -2.728 174.676 177.584 -0.299 0.000 1.082 102 A CA -1.417 50.611 52.037 -0.015 0.000 0.685 102 A CB 1.080 20.168 19.000 0.148 0.000 1.284 102 A HN 0.096 nan 8.150 nan 0.000 0.408 103 P HA 0.330 nan 4.420 nan 0.000 0.279 103 P C -0.752 176.535 177.300 -0.022 0.000 1.282 103 P CA -0.454 62.563 63.100 -0.137 0.000 0.788 103 P CB 0.455 32.089 31.700 -0.109 0.000 1.139 104 K N 0.518 120.951 120.400 0.055 0.000 2.436 104 K HA 0.079 4.395 4.320 -0.007 0.000 0.282 104 K C 1.189 177.868 176.600 0.132 0.000 1.044 104 K CA 0.492 56.822 56.287 0.072 0.000 1.028 104 K CB -0.204 32.339 32.500 0.072 0.000 0.919 104 K HN 0.259 nan 8.250 nan 0.000 0.474 105 M N 3.843 123.499 119.600 0.094 0.000 2.486 105 M HA -0.004 4.472 4.480 -0.007 0.000 0.264 105 M C 1.479 177.847 176.300 0.113 0.000 1.125 105 M CA 0.479 55.856 55.300 0.128 0.000 1.144 105 M CB -0.817 31.812 32.600 0.047 0.000 1.353 105 M HN 0.680 nan 8.290 nan 0.000 0.466 106 L N 2.431 123.678 121.223 0.040 0.000 2.010 106 L HA -0.166 4.170 4.340 -0.007 0.000 0.219 106 L C -0.706 176.124 176.870 -0.068 0.000 1.077 106 L CA 2.480 57.313 54.840 -0.011 0.000 0.773 106 L CB -1.517 40.530 42.059 -0.019 0.000 0.892 106 L HN 0.130 nan 8.230 nan 0.000 0.436 107 P HA -0.095 nan 4.420 nan 0.000 0.242 107 P C 0.439 177.474 177.300 -0.442 0.000 1.197 107 P CA 1.376 64.291 63.100 -0.309 0.000 0.765 107 P CB -0.145 31.320 31.700 -0.392 0.000 0.936 108 H N -1.552 117.503 119.070 -0.025 0.000 2.874 108 H HA 0.189 4.741 4.556 -0.007 0.000 0.264 108 H C 1.912 177.214 175.328 -0.043 0.000 1.007 108 H CA -0.279 55.752 56.048 -0.029 0.000 1.207 108 H CB 0.371 30.126 29.762 -0.010 0.000 1.487 108 H HN 0.011 nan 8.280 nan 0.000 0.505 109 I N 1.932 122.528 120.570 0.043 0.000 2.127 109 I HA -0.143 4.023 4.170 -0.007 0.000 0.241 109 I C -0.493 175.604 176.117 -0.034 0.000 1.075 109 I CA 1.049 62.353 61.300 0.006 0.000 1.334 109 I CB -2.123 35.873 38.000 -0.006 0.000 1.040 109 I HN 0.125 nan 8.210 nan 0.000 0.405 110 P HA -0.177 nan 4.420 nan 0.000 0.216 110 P C 1.851 179.069 177.300 -0.137 0.000 1.150 110 P CA 1.354 64.403 63.100 -0.084 0.000 0.843 110 P CB -0.091 31.558 31.700 -0.085 0.000 0.787 111 Q N -1.154 118.548 119.800 -0.163 0.000 2.079 111 Q HA -0.093 4.243 4.340 -0.007 0.000 0.200 111 Q C 2.152 177.933 176.000 -0.365 0.000 0.974 111 Q CA 1.495 57.097 55.803 -0.335 0.000 0.840 111 Q CB -0.624 27.955 28.738 -0.265 0.000 0.898 111 Q HN 0.349 nan 8.270 nan 0.000 0.430 112 M N -0.308 119.227 119.600 -0.109 0.000 2.080 112 M HA -0.210 4.266 4.480 -0.007 0.000 0.260 112 M C 2.210 178.500 176.300 -0.017 0.000 1.068 112 M CA 1.587 56.893 55.300 0.010 0.000 1.109 112 M CB -0.393 32.224 32.600 0.028 0.000 1.342 112 M HN 0.089 nan 8.290 nan 0.000 0.405 113 R N -0.070 120.396 120.500 -0.057 0.000 2.096 113 R HA -0.147 4.189 4.340 -0.007 0.000 0.240 113 R C 2.202 178.464 176.300 -0.063 0.000 1.139 113 R CA 1.649 57.717 56.100 -0.053 0.000 0.952 113 R CB -0.955 29.312 30.300 -0.055 0.000 0.854 113 R HN 0.250 nan 8.270 nan 0.000 0.436 114 V N 0.755 120.589 119.914 -0.134 0.000 2.255 114 V HA -0.260 3.856 4.120 -0.007 0.000 0.247 114 V C 2.142 178.216 176.094 -0.034 0.000 1.051 114 V CA 1.845 64.060 62.300 -0.142 0.000 1.018 114 V CB -0.589 31.072 31.823 -0.271 0.000 0.641 114 V HN 0.131 nan 8.190 nan 0.000 0.445 115 F N -0.127 119.806 119.950 -0.028 0.000 2.095 115 F HA -0.151 4.372 4.527 -0.007 0.000 0.298 115 F C 2.227 177.994 175.800 -0.055 0.000 1.104 115 F CA 1.174 59.154 58.000 -0.034 0.000 1.232 115 F CB -1.038 37.943 39.000 -0.032 0.000 0.987 115 F HN 0.087 nan 8.300 nan 0.000 0.475 116 I N -0.311 120.332 120.570 0.122 0.000 2.226 116 I HA -0.290 3.876 4.170 -0.007 0.000 0.245 116 I C 2.579 178.661 176.117 -0.059 0.000 1.100 116 I CA 1.236 62.537 61.300 0.001 0.000 1.374 116 I CB -0.735 37.247 38.000 -0.030 0.000 1.057 116 I HN 0.074 nan 8.210 nan 0.000 0.413 117 A N 0.320 123.117 122.820 -0.038 0.000 1.933 117 A HA -0.178 4.137 4.320 -0.007 0.000 0.218 117 A C 2.227 179.785 177.584 -0.044 0.000 1.175 117 A CA 1.452 53.455 52.037 -0.058 0.000 0.628 117 A CB -0.356 18.627 19.000 -0.028 0.000 0.814 117 A HN 0.350 nan 8.150 nan 0.000 0.444 118 E N 0.357 120.565 120.200 0.012 0.000 2.072 118 E HA -0.142 4.203 4.350 -0.007 0.000 0.190 118 E C 1.364 177.973 176.600 0.016 0.000 0.982 118 E CA 1.228 57.650 56.400 0.035 0.000 0.803 118 E CB -0.468 29.290 29.700 0.097 0.000 0.755 118 E HN 0.544 nan 8.360 nan 0.000 0.453 119 D N 0.543 120.942 120.400 -0.002 0.000 2.178 119 D HA -0.068 4.568 4.640 -0.007 0.000 0.202 119 D C 1.837 178.074 176.300 -0.106 0.000 0.974 119 D CA 0.671 54.658 54.000 -0.021 0.000 0.841 119 D CB 0.018 40.800 40.800 -0.030 0.000 0.953 119 D HN 0.151 nan 8.370 nan 0.000 0.478 120 L N -0.826 120.228 121.223 -0.283 0.000 2.607 120 L HA 0.229 4.565 4.340 -0.007 0.000 0.228 120 L C 1.195 177.870 176.870 -0.325 0.000 1.123 120 L CA 0.154 54.556 54.840 -0.730 0.000 0.890 120 L CB 0.056 41.581 42.059 -0.890 0.000 1.103 120 L HN 0.051 nan 8.230 nan 0.000 0.468 121 G N 1.203 109.952 108.800 -0.084 0.000 2.249 121 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.273 121 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.273 121 G C 0.253 175.121 174.900 -0.054 0.000 1.036 121 G CA 0.388 45.496 45.100 0.013 0.000 0.824 121 G HN 0.511 nan 8.290 nan 0.000 0.504 122 C N -1.858 117.365 119.300 -0.130 0.000 2.710 122 C HA 0.912 5.368 4.460 -0.007 0.000 0.367 122 C C 0.824 175.704 174.990 -0.183 0.000 1.315 122 C CA -1.787 57.114 59.018 -0.195 0.000 1.764 122 C CB 1.094 28.734 27.740 -0.165 0.000 2.182 122 C HN 0.459 nan 8.230 nan 0.000 0.491 123 H N 0.427 119.492 119.070 -0.009 0.000 2.679 123 H HA 0.146 4.698 4.556 -0.007 0.000 0.369 123 H C 0.934 176.246 175.328 -0.026 0.000 1.178 123 H CA 0.094 56.135 56.048 -0.011 0.000 1.419 123 H CB 0.663 30.424 29.762 -0.003 0.000 1.458 123 H HN 0.775 nan 8.280 nan 0.000 0.605 124 M N 0.727 120.394 119.600 0.112 0.000 2.229 124 M HA -0.161 4.315 4.480 -0.007 0.000 0.264 124 M C 1.189 177.506 176.300 0.028 0.000 1.063 124 M CA 1.553 56.875 55.300 0.036 0.000 1.114 124 M CB -0.103 32.505 32.600 0.013 0.000 1.387 124 M HN 0.550 nan 8.290 nan 0.000 0.420 125 D N 0.236 120.663 120.400 0.046 0.000 2.350 125 D HA -0.156 4.480 4.640 -0.007 0.000 0.216 125 D C 0.865 177.184 176.300 0.032 0.000 0.968 125 D CA 1.009 55.023 54.000 0.023 0.000 0.894 125 D CB 0.031 40.832 40.800 0.003 0.000 0.909 125 D HN 0.321 nan 8.370 nan 0.000 0.520 126 D N -0.625 119.806 120.400 0.051 0.000 2.340 126 D HA 0.053 4.689 4.640 -0.007 0.000 0.220 126 D C -0.343 175.951 176.300 -0.010 0.000 1.039 126 D CA 0.193 54.211 54.000 0.029 0.000 0.866 126 D CB 0.816 41.638 40.800 0.037 0.000 0.913 126 D HN 0.056 nan 8.370 nan 0.000 0.523 127 V N 1.232 121.138 119.914 -0.014 0.000 2.444 127 V HA 0.313 4.429 4.120 -0.007 0.000 0.294 127 V C -0.411 175.669 176.094 -0.022 0.000 1.022 127 V CA -0.952 61.329 62.300 -0.031 0.000 0.850 127 V CB 1.883 33.679 31.823 -0.044 0.000 0.992 127 V HN -0.115 nan 8.190 nan 0.000 0.426 128 N N 3.177 121.864 118.700 -0.021 0.000 2.314 128 N HA 0.728 5.464 4.740 -0.007 0.000 0.294 128 N C -1.370 174.130 175.510 -0.017 0.000 1.029 128 N CA -0.304 52.737 53.050 -0.016 0.000 0.845 128 N CB 2.068 40.550 38.487 -0.009 0.000 1.321 128 N HN 0.402 nan 8.380 nan 0.000 0.481 129 V N 3.246 123.150 119.914 -0.016 0.000 2.588 129 V HA 0.551 4.667 4.120 -0.007 0.000 0.304 129 V C -0.395 175.693 176.094 -0.009 0.000 1.042 129 V CA -0.752 61.540 62.300 -0.014 0.000 0.877 129 V CB 1.535 33.350 31.823 -0.015 0.000 0.996 129 V HN 0.761 nan 8.190 nan 0.000 0.425 130 K N 3.290 123.686 120.400 -0.006 0.000 2.480 130 K HA 0.982 5.298 4.320 -0.007 0.000 0.258 130 K C -1.133 175.466 176.600 -0.002 0.000 0.990 130 K CA -0.859 55.426 56.287 -0.003 0.000 0.857 130 K CB 2.854 35.354 32.500 -0.001 0.000 1.384 130 K HN 0.760 nan 8.250 nan 0.000 0.446 131 A N 0.602 123.422 122.820 -0.000 0.000 2.435 131 A HA 0.683 4.999 4.320 -0.007 0.000 0.304 131 A C -1.181 176.403 177.584 0.000 0.000 1.064 131 A CA -0.670 51.366 52.037 -0.001 0.000 0.727 131 A CB 2.144 21.145 19.000 0.002 0.000 1.284 131 A HN 0.703 nan 8.150 nan 0.000 0.415 132 T N 0.321 114.874 114.554 -0.002 0.000 2.916 132 T HA 0.681 5.027 4.350 -0.007 0.000 0.305 132 T C 0.019 174.715 174.700 -0.007 0.000 1.119 132 T CA 0.288 62.387 62.100 -0.002 0.000 1.008 132 T CB 1.283 70.151 68.868 0.000 0.000 1.129 132 T HN 1.388 nan 8.240 nan 0.000 0.480 133 T N 0.064 114.615 114.554 -0.006 0.000 2.881 133 T HA 0.478 4.824 4.350 -0.007 0.000 0.278 133 T C 0.968 175.657 174.700 -0.019 0.000 0.982 133 T CA -0.133 61.961 62.100 -0.009 0.000 0.989 133 T CB 0.916 69.785 68.868 0.001 0.000 1.058 133 T HN 0.689 nan 8.240 nan 0.000 0.529 134 T N -1.812 112.723 114.554 -0.031 0.000 3.258 134 T HA 0.315 4.661 4.350 -0.007 0.000 0.263 134 T C 0.219 174.903 174.700 -0.026 0.000 0.983 134 T CA -0.616 61.458 62.100 -0.042 0.000 0.907 134 T CB -0.787 68.029 68.868 -0.085 0.000 1.096 134 T HN 0.831 nan 8.240 nan 0.000 0.556 135 E N 2.025 122.218 120.200 -0.012 0.000 2.269 135 E HA -0.243 4.103 4.350 -0.007 0.000 0.223 135 E C 0.003 176.603 176.600 -0.000 0.000 1.244 135 E CA 0.469 56.867 56.400 -0.004 0.000 0.713 135 E CB -1.273 28.425 29.700 -0.004 0.000 1.178 135 E HN 0.726 nan 8.360 nan 0.000 0.370 136 K N -2.106 118.296 120.400 0.003 0.000 3.341 136 K HA -0.226 4.090 4.320 -0.007 0.000 0.305 136 K C 0.138 176.742 176.600 0.007 0.000 1.270 136 K CA 1.140 57.435 56.287 0.013 0.000 0.897 136 K CB -1.127 31.385 32.500 0.019 0.000 1.264 136 K HN 0.320 nan 8.250 nan 0.000 0.468 137 L N 0.249 121.464 121.223 -0.013 0.000 2.334 137 L HA 0.627 4.963 4.340 -0.007 0.000 0.272 137 L C 1.159 177.996 176.870 -0.055 0.000 1.020 137 L CA 0.090 54.918 54.840 -0.019 0.000 0.812 137 L CB 1.643 43.690 42.059 -0.020 0.000 1.264 137 L HN 0.309 nan 8.230 nan 0.000 0.439 138 G N 0.948 109.725 108.800 -0.039 0.000 2.796 138 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.226 138 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.226 138 G C 0.086 174.957 174.900 -0.047 0.000 1.381 138 G CA 0.342 45.395 45.100 -0.080 0.000 0.867 138 G HN 0.842 nan 8.290 nan 0.000 0.552 139 F N -0.807 119.172 119.950 0.048 0.000 2.216 139 F HA 0.034 4.556 4.527 -0.008 0.000 0.300 139 F C 2.695 178.532 175.800 0.062 0.000 1.085 139 F CA 2.065 60.096 58.000 0.052 0.000 1.326 139 F CB -1.268 37.755 39.000 0.038 0.000 1.027 139 F HN 0.771 nan 8.300 nan 0.000 0.497 140 T N -1.935 112.372 114.554 -0.413 0.000 2.812 140 T HA 0.045 4.391 4.350 -0.007 0.000 0.264 140 T C 2.246 176.936 174.700 -0.017 0.000 1.042 140 T CA 0.954 62.952 62.100 -0.172 0.000 1.140 140 T CB -1.407 67.277 68.868 -0.306 0.000 0.870 140 T HN 0.391 nan 8.240 nan 0.000 0.445 141 G N 1.302 110.068 108.800 -0.057 0.000 2.422 141 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.218 141 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.218 141 G C 1.809 176.744 174.900 0.059 0.000 1.140 141 G CA 0.047 45.149 45.100 0.004 0.000 0.775 141 G HN 0.513 nan 8.290 nan 0.000 0.545 142 R N -0.120 120.432 120.500 0.086 0.000 2.310 142 R HA 0.219 4.555 4.340 -0.007 0.000 0.202 142 R C 1.500 177.901 176.300 0.169 0.000 0.933 142 R CA 0.415 56.584 56.100 0.115 0.000 1.054 142 R CB 0.173 30.543 30.300 0.118 0.000 0.985 142 R HN 0.336 nan 8.270 nan 0.000 0.489 143 G N 1.796 110.738 108.800 0.236 0.000 2.212 143 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.255 143 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.255 143 G C 0.324 175.546 174.900 0.536 0.000 1.062 143 G CA 0.282 45.612 45.100 0.384 0.000 0.815 143 G HN 0.451 nan 8.290 nan 0.000 0.497 144 E N -0.809 119.660 120.200 0.448 0.000 2.276 144 E HA 0.374 4.720 4.350 -0.007 0.000 0.193 144 E C 1.510 178.268 176.600 0.263 0.000 0.983 144 E CA 0.645 57.281 56.400 0.393 0.000 0.861 144 E CB 0.613 30.486 29.700 0.288 0.000 0.817 144 E HN 0.832 nan 8.360 nan 0.000 0.485 145 G N 0.490 109.337 108.800 0.078 0.000 2.554 145 G HA2 0.567 4.523 3.960 -0.007 0.000 0.306 145 G HA3 0.567 4.523 3.960 -0.007 0.000 0.306 145 G C -1.708 172.978 174.900 -0.357 0.000 1.320 145 G CA -0.859 43.982 45.100 -0.432 0.000 0.800 145 G HN -0.014 nan 8.290 nan 0.000 0.481 146 I N 0.757 121.136 120.570 -0.319 0.000 2.499 146 I HA 0.610 4.776 4.170 -0.007 0.000 0.288 146 I C 0.392 176.465 176.117 -0.073 0.000 1.048 146 I CA -0.835 60.365 61.300 -0.166 0.000 1.062 146 I CB 2.085 39.961 38.000 -0.206 0.000 1.238 146 I HN 0.736 nan 8.210 nan 0.000 0.426 147 A N 4.660 127.451 122.820 -0.048 0.000 2.269 147 A HA 0.800 5.116 4.320 -0.007 0.000 0.319 147 A C -0.970 176.519 177.584 -0.160 0.000 1.110 147 A CA -0.430 51.533 52.037 -0.123 0.000 0.847 147 A CB 1.532 20.533 19.000 0.001 0.000 1.161 147 A HN 0.811 nan 8.150 nan 0.000 0.497 148 C N 0.795 119.926 119.300 -0.281 0.000 2.752 148 C HA 0.576 5.032 4.460 -0.007 0.000 0.360 148 C C -1.121 173.798 174.990 -0.119 0.000 1.081 148 C CA -0.595 58.329 59.018 -0.157 0.000 1.272 148 C CB 0.701 28.357 27.740 -0.140 0.000 1.754 148 C HN 0.888 nan 8.230 nan 0.000 0.483 149 E N 2.734 122.956 120.200 0.036 0.000 2.204 149 E HA 0.710 5.056 4.350 -0.007 0.000 0.276 149 E C -0.423 176.168 176.600 -0.015 0.000 0.974 149 E CA -0.231 56.227 56.400 0.096 0.000 0.815 149 E CB 2.146 31.968 29.700 0.204 0.000 1.119 149 E HN 0.863 nan 8.360 nan 0.000 0.393 150 A N 1.671 124.424 122.820 -0.111 0.000 2.486 150 A HA 0.612 4.927 4.320 -0.007 0.000 0.300 150 A C -0.736 176.793 177.584 -0.093 0.000 1.048 150 A CA -0.747 51.239 52.037 -0.086 0.000 0.696 150 A CB 1.370 20.320 19.000 -0.083 0.000 1.278 150 A HN 0.335 nan 8.150 nan 0.000 0.405 151 V N -1.152 118.756 119.914 -0.011 0.000 2.735 151 V HA 1.000 5.116 4.120 -0.007 0.000 0.310 151 V C -0.045 176.055 176.094 0.011 0.000 1.061 151 V CA -0.332 61.986 62.300 0.030 0.000 0.913 151 V CB 1.120 32.988 31.823 0.076 0.000 1.005 151 V HN 2.053 nan 8.190 nan 0.000 0.428 152 A N 3.879 126.709 122.820 0.017 0.000 2.435 152 A HA 0.941 5.257 4.320 -0.007 0.000 0.304 152 A C -1.514 176.080 177.584 0.017 0.000 1.064 152 A CA -0.702 51.339 52.037 0.008 0.000 0.727 152 A CB 1.866 20.867 19.000 0.002 0.000 1.284 152 A HN 1.154 nan 8.150 nan 0.000 0.415 153 L N 1.798 123.033 121.223 0.020 0.000 2.381 153 L HA 0.666 5.002 4.340 -0.007 0.000 0.274 153 L C -0.953 175.947 176.870 0.050 0.000 0.988 153 L CA -0.192 54.666 54.840 0.029 0.000 0.824 153 L CB 1.332 43.411 42.059 0.033 0.000 1.263 153 L HN 0.699 nan 8.230 nan 0.000 0.410 154 L N 4.931 126.180 121.223 0.043 0.000 2.330 154 L HA 0.633 4.969 4.340 -0.007 0.000 0.271 154 L C -0.623 176.325 176.870 0.130 0.000 1.013 154 L CA -0.768 54.126 54.840 0.090 0.000 0.816 154 L CB 2.134 44.179 42.059 -0.023 0.000 1.287 154 L HN 0.476 nan 8.230 nan 0.000 0.435 155 I N 1.143 121.831 120.570 0.196 0.000 2.603 155 I HA 0.471 4.637 4.170 -0.007 0.000 0.300 155 I C -0.269 175.993 176.117 0.242 0.000 1.017 155 I CA -0.629 60.780 61.300 0.182 0.000 1.098 155 I CB 2.119 40.198 38.000 0.132 0.000 1.279 155 I HN 0.525 nan 8.210 nan 0.000 0.437 156 K N 0.000 120.502 120.400 0.170 0.000 2.780 156 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 156 K CA 0.000 56.326 56.287 0.066 0.000 0.838 156 K CB 0.000 32.517 32.500 0.029 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543