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 1kd2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.042 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 H N 2.669 121.709 119.070 -0.050 0.000 2.595 2 H HA 0.675 5.231 4.556 -0.001 0.000 0.313 2 H C -1.358 173.938 175.328 -0.053 0.000 1.023 2 H CA -0.479 55.539 56.048 -0.049 0.000 1.218 2 H CB 1.527 31.266 29.762 -0.039 0.000 1.403 2 H HN 0.685 nan 8.280 nan 0.000 0.477 3 L N 4.109 125.178 121.223 -0.256 0.000 2.325 3 L HA 0.195 4.535 4.340 0.000 0.000 0.278 3 L C 0.922 177.621 176.870 -0.285 0.000 1.023 3 L CA -0.854 53.864 54.840 -0.203 0.000 0.811 3 L CB 1.952 43.898 42.059 -0.189 0.000 1.249 3 L HN 0.659 nan 8.230 nan 0.000 0.431 4 T N -0.735 113.723 114.554 -0.160 0.000 2.900 4 T HA 0.134 4.484 4.350 0.000 0.000 0.307 4 T C -1.899 172.716 174.700 -0.142 0.000 1.065 4 T CA -1.315 60.706 62.100 -0.131 0.000 1.105 4 T CB 1.013 69.846 68.868 -0.058 0.000 0.979 4 T HN 0.356 nan 8.240 nan 0.000 0.544 5 P HA -0.150 nan 4.420 nan 0.000 0.218 5 P C 1.480 178.734 177.300 -0.078 0.000 1.146 5 P CA 1.007 64.046 63.100 -0.101 0.000 0.813 5 P CB 0.057 31.715 31.700 -0.070 0.000 0.778 6 E N -0.590 119.571 120.200 -0.064 0.000 2.435 6 E HA -0.076 4.274 4.350 0.000 0.000 0.195 6 E C 1.459 178.023 176.600 -0.061 0.000 1.029 6 E CA 0.772 57.141 56.400 -0.051 0.000 0.865 6 E CB -0.591 29.087 29.700 -0.036 0.000 0.833 6 E HN 0.393 nan 8.360 nan 0.000 0.510 7 E N 1.264 121.415 120.200 -0.082 0.000 2.102 7 E HA -0.085 4.265 4.350 0.000 0.000 0.190 7 E C 1.885 178.410 176.600 -0.125 0.000 0.971 7 E CA 0.924 57.266 56.400 -0.097 0.000 0.821 7 E CB 0.113 29.752 29.700 -0.102 0.000 0.777 7 E HN 0.223 nan 8.360 nan 0.000 0.460 8 K N 1.208 121.528 120.400 -0.133 0.000 2.026 8 K HA -0.098 4.222 4.320 0.000 0.000 0.208 8 K C 2.007 178.545 176.600 -0.104 0.000 1.048 8 K CA 1.981 58.182 56.287 -0.143 0.000 0.929 8 K CB -0.714 31.698 32.500 -0.147 0.000 0.713 8 K HN -0.007 nan 8.250 nan 0.000 0.439 9 S N 0.315 115.970 115.700 -0.074 0.000 2.442 9 S HA 0.023 4.494 4.470 0.000 0.000 0.236 9 S C 2.183 176.768 174.600 -0.025 0.000 1.007 9 S CA 0.561 58.736 58.200 -0.042 0.000 0.965 9 S CB -0.438 62.742 63.200 -0.033 0.000 0.773 9 S HN 0.474 nan 8.310 nan 0.000 0.504 10 A N 1.146 123.941 122.820 -0.040 0.000 1.975 10 A HA 0.294 4.614 4.320 0.000 0.000 0.215 10 A C 2.270 179.862 177.584 0.014 0.000 1.170 10 A CA 0.842 52.871 52.037 -0.013 0.000 0.656 10 A CB -0.645 18.337 19.000 -0.029 0.000 0.821 10 A HN 0.386 nan 8.150 nan 0.000 0.449 11 V N -0.400 119.460 119.914 -0.091 0.000 2.255 11 V HA -0.195 3.925 4.120 0.000 0.000 0.243 11 V C 2.751 178.873 176.094 0.048 0.000 1.038 11 V CA 2.505 64.672 62.300 -0.222 0.000 1.008 11 V CB -1.167 30.375 31.823 -0.467 0.000 0.645 11 V HN 0.555 nan 8.190 nan 0.000 0.449 12 T N 0.736 115.299 114.554 0.014 0.000 2.635 12 T HA -0.245 4.105 4.350 0.000 0.000 0.267 12 T C 1.925 176.718 174.700 0.155 0.000 1.040 12 T CA 1.920 64.075 62.100 0.092 0.000 1.156 12 T CB -0.513 68.369 68.868 0.023 0.000 0.863 12 T HN 0.559 nan 8.240 nan 0.000 0.430 13 A N 0.116 122.994 122.820 0.097 0.000 2.121 13 A HA 0.120 4.440 4.320 0.000 0.000 0.218 13 A C 2.122 179.756 177.584 0.083 0.000 1.154 13 A CA 0.889 52.976 52.037 0.084 0.000 0.679 13 A CB -0.463 18.566 19.000 0.048 0.000 0.795 13 A HN 0.427 nan 8.150 nan 0.000 0.458 14 L N -2.361 118.936 121.223 0.124 0.000 2.408 14 L HA 0.160 4.501 4.340 0.000 0.000 0.215 14 L C 1.964 178.881 176.870 0.078 0.000 1.081 14 L CA 0.575 55.401 54.840 -0.023 0.000 0.840 14 L CB -0.280 41.769 42.059 -0.017 0.000 1.002 14 L HN 0.662 nan 8.230 nan 0.000 0.468 15 W N 0.155 121.516 121.300 0.101 0.000 2.425 15 W HA -0.075 4.586 4.660 0.001 0.000 0.277 15 W C 1.739 178.328 176.519 0.117 0.000 1.231 15 W CA 1.014 58.452 57.345 0.154 0.000 1.248 15 W CB -0.002 29.580 29.460 0.203 0.000 1.117 15 W HN 0.357 nan 8.180 nan 0.000 0.568 16 G N 0.552 109.438 108.800 0.144 0.000 2.509 16 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 16 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 16 G C 1.417 176.325 174.900 0.013 0.000 1.124 16 G CA 0.476 45.612 45.100 0.061 0.000 0.776 16 G HN 0.234 nan 8.290 nan 0.000 0.547 17 K N -0.168 120.255 120.400 0.039 0.000 2.393 17 K HA 0.211 4.531 4.320 0.000 0.000 0.193 17 K C 0.120 176.813 176.600 0.155 0.000 1.026 17 K CA -0.278 56.096 56.287 0.146 0.000 1.064 17 K CB 0.951 33.654 32.500 0.337 0.000 0.833 17 K HN 0.118 nan 8.250 nan 0.000 0.521 18 V N 2.888 122.764 119.914 -0.064 0.000 2.530 18 V HA 0.011 4.131 4.120 0.000 0.000 0.282 18 V C 0.210 176.161 176.094 -0.239 0.000 1.048 18 V CA -0.737 61.435 62.300 -0.214 0.000 0.997 18 V CB 0.952 32.321 31.823 -0.757 0.000 0.987 18 V HN 0.246 nan 8.190 nan 0.000 0.477 19 N N 4.507 123.106 118.700 -0.169 0.000 2.558 19 N HA 0.141 4.881 4.740 0.000 0.000 0.233 19 N C 0.712 176.141 175.510 -0.136 0.000 1.038 19 N CA -0.088 52.880 53.050 -0.136 0.000 0.934 19 N CB 1.648 40.060 38.487 -0.125 0.000 1.175 19 N HN 0.388 nan 8.380 nan 0.000 0.512 20 V N 3.394 123.227 119.914 -0.135 0.000 2.332 20 V HA -0.258 3.862 4.120 0.000 0.000 0.248 20 V C 1.381 177.461 176.094 -0.023 0.000 1.055 20 V CA 1.793 64.048 62.300 -0.075 0.000 1.038 20 V CB -0.393 31.429 31.823 -0.002 0.000 0.651 20 V HN 0.570 nan 8.190 nan 0.000 0.450 21 D N 0.010 120.395 120.400 -0.024 0.000 2.103 21 D HA -0.191 4.449 4.640 0.000 0.000 0.190 21 D C 2.223 178.511 176.300 -0.020 0.000 0.997 21 D CA 1.726 55.717 54.000 -0.015 0.000 0.833 21 D CB -0.292 40.495 40.800 -0.021 0.000 0.961 21 D HN 0.547 nan 8.370 nan 0.000 0.447 22 E N 0.081 120.259 120.200 -0.037 0.000 2.031 22 E HA -0.130 4.220 4.350 0.000 0.000 0.193 22 E C 2.327 178.929 176.600 0.005 0.000 0.994 22 E CA 0.905 57.285 56.400 -0.033 0.000 0.800 22 E CB -0.082 29.572 29.700 -0.077 0.000 0.752 22 E HN 0.094 nan 8.360 nan 0.000 0.447 23 V N 0.947 120.863 119.914 0.005 0.000 2.343 23 V HA -0.190 3.930 4.120 0.000 0.000 0.247 23 V C 2.374 178.472 176.094 0.006 0.000 1.051 23 V CA 1.958 64.277 62.300 0.030 0.000 1.036 23 V CB -0.975 30.850 31.823 0.004 0.000 0.654 23 V HN 0.411 nan 8.190 nan 0.000 0.451 24 G N 0.002 108.805 108.800 0.006 0.000 2.432 24 G HA2 -0.126 3.835 3.960 0.000 0.000 0.219 24 G HA3 -0.126 3.835 3.960 0.000 0.000 0.219 24 G C 1.581 176.480 174.900 -0.003 0.000 1.135 24 G CA 0.889 45.992 45.100 0.005 0.000 0.767 24 G HN 0.589 nan 8.290 nan 0.000 0.550 25 G N 0.313 109.114 108.800 0.001 0.000 2.421 25 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 25 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 25 G C 1.573 176.474 174.900 0.002 0.000 1.143 25 G CA 1.144 46.245 45.100 0.002 0.000 0.784 25 G HN 0.476 nan 8.290 nan 0.000 0.541 26 E N 0.859 121.065 120.200 0.010 0.000 2.046 26 E HA 0.101 4.451 4.350 0.000 0.000 0.190 26 E C 2.708 179.296 176.600 -0.021 0.000 0.982 26 E CA 1.306 57.712 56.400 0.011 0.000 0.800 26 E CB -0.424 29.304 29.700 0.048 0.000 0.756 26 E HN 0.248 nan 8.360 nan 0.000 0.449 27 A N 0.391 123.192 122.820 -0.031 0.000 1.858 27 A HA -0.136 4.184 4.320 0.000 0.000 0.216 27 A C 2.222 179.791 177.584 -0.025 0.000 1.190 27 A CA 1.544 53.556 52.037 -0.041 0.000 0.617 27 A CB -0.881 18.086 19.000 -0.054 0.000 0.827 27 A HN 0.368 nan 8.150 nan 0.000 0.443 28 L N -0.120 121.091 121.223 -0.019 0.000 2.141 28 L HA 0.036 4.376 4.340 0.000 0.000 0.209 28 L C 2.406 179.251 176.870 -0.043 0.000 1.094 28 L CA 1.913 56.739 54.840 -0.023 0.000 0.763 28 L CB -0.729 41.321 42.059 -0.015 0.000 0.908 28 L HN 0.336 nan 8.230 nan 0.000 0.437 29 G N -0.874 107.908 108.800 -0.030 0.000 2.421 29 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 29 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 29 G C 1.737 176.611 174.900 -0.043 0.000 1.171 29 G CA 0.645 45.726 45.100 -0.031 0.000 0.775 29 G HN 0.337 nan 8.290 nan 0.000 0.543 30 R N -0.533 119.941 120.500 -0.044 0.000 2.096 30 R HA 0.011 4.351 4.340 0.000 0.000 0.235 30 R C 2.495 178.756 176.300 -0.065 0.000 1.127 30 R CA 1.001 57.062 56.100 -0.065 0.000 0.968 30 R CB -0.483 29.775 30.300 -0.071 0.000 0.861 30 R HN 0.373 nan 8.270 nan 0.000 0.440 31 L N 1.139 122.349 121.223 -0.020 0.000 2.012 31 L HA -0.162 4.178 4.340 0.000 0.000 0.210 31 L C 1.915 178.776 176.870 -0.013 0.000 1.073 31 L CA 1.709 56.571 54.840 0.036 0.000 0.748 31 L CB -0.264 41.825 42.059 0.049 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.745 119.452 121.223 -0.043 0.000 2.275 32 L HA -0.132 4.209 4.340 0.000 0.000 0.215 32 L C 2.149 178.974 176.870 -0.074 0.000 1.119 32 L CA 0.403 55.213 54.840 -0.050 0.000 0.790 32 L CB -0.390 41.638 42.059 -0.052 0.000 0.919 32 L HN 0.172 nan 8.230 nan 0.000 0.443 33 V N -1.489 118.367 119.914 -0.098 0.000 2.575 33 V HA -0.092 4.028 4.120 0.000 0.000 0.242 33 V C 2.228 178.205 176.094 -0.195 0.000 1.045 33 V CA 0.739 62.971 62.300 -0.113 0.000 1.065 33 V CB 0.624 32.391 31.823 -0.092 0.000 0.717 33 V HN 0.113 nan 8.190 nan 0.000 0.467 34 V N -1.195 118.537 119.914 -0.303 0.000 2.379 34 V HA -0.114 4.006 4.120 0.000 0.000 0.245 34 V C 0.718 176.331 176.094 -0.802 0.000 1.044 34 V CA 1.386 63.343 62.300 -0.572 0.000 1.036 34 V CB -0.539 30.823 31.823 -0.769 0.000 0.664 34 V HN 0.596 nan 8.190 nan 0.000 0.453 35 Y N -0.590 119.488 120.300 -0.370 0.000 2.863 35 Y HA 0.405 4.955 4.550 0.001 0.000 0.348 35 Y C -1.884 173.588 175.900 -0.714 0.000 1.028 35 Y CA -2.944 54.645 58.100 -0.850 0.000 1.213 35 Y CB 0.507 38.319 38.460 -1.081 0.000 1.120 35 Y HN 0.162 nan 8.280 nan 0.000 0.598 36 P HA -0.204 nan 4.420 nan 0.000 0.217 36 P C 1.256 178.590 177.300 0.058 0.000 1.148 36 P CA 1.772 64.849 63.100 -0.038 0.000 0.828 36 P CB -0.043 31.703 31.700 0.077 0.000 0.783 37 W N 0.046 121.404 121.300 0.096 0.000 2.465 37 W HA -0.091 4.568 4.660 -0.000 0.000 0.268 37 W C 1.478 178.037 176.519 0.066 0.000 1.242 37 W CA 1.453 58.830 57.345 0.053 0.000 1.248 37 W CB -2.480 27.002 29.460 0.038 0.000 1.118 37 W HN -0.075 nan 8.180 nan 0.000 0.587 38 T N -1.463 113.045 114.554 -0.076 0.000 3.051 38 T HA -0.163 4.187 4.350 0.000 0.000 0.269 38 T C 1.476 176.367 174.700 0.318 0.000 1.127 38 T CA 1.397 63.597 62.100 0.166 0.000 1.107 38 T CB -0.559 68.376 68.868 0.112 0.000 0.898 38 T HN 0.474 nan 8.240 nan 0.000 0.517 39 Q N 1.108 121.019 119.800 0.185 0.000 2.364 39 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 39 Q C 2.547 178.595 176.000 0.079 0.000 0.977 39 Q CA 0.945 56.875 55.803 0.211 0.000 0.885 39 Q CB -0.339 28.464 28.738 0.108 0.000 0.941 39 Q HN 0.760 nan 8.270 nan 0.000 0.464 40 R N 0.158 120.594 120.500 -0.107 0.000 2.139 40 R HA -0.162 4.178 4.340 0.000 0.000 0.243 40 R C 1.209 177.246 176.300 -0.438 0.000 1.145 40 R CA 1.644 57.554 56.100 -0.317 0.000 0.976 40 R CB -0.575 29.426 30.300 -0.498 0.000 0.866 40 R HN 0.226 nan 8.270 nan 0.000 0.449 41 F N -0.080 119.687 119.950 -0.305 0.000 2.710 41 F HA 0.197 4.725 4.527 0.001 0.000 0.298 41 F C 0.654 175.935 175.800 -0.865 0.000 1.137 41 F CA 0.200 57.822 58.000 -0.631 0.000 1.444 41 F CB 0.213 38.625 39.000 -0.980 0.000 1.111 41 F HN -0.114 nan 8.300 nan 0.000 0.580 42 F N -0.342 119.502 119.950 -0.177 0.000 2.908 42 F HA 0.265 4.791 4.527 -0.000 0.000 0.328 42 F C 1.162 176.776 175.800 -0.311 0.000 1.211 42 F CA -0.449 57.227 58.000 -0.540 0.000 1.291 42 F CB -0.387 38.119 39.000 -0.823 0.000 0.962 42 F HN -0.075 nan 8.300 nan 0.000 0.505 43 E N 0.205 120.393 120.200 -0.020 0.000 2.274 43 E HA -0.129 4.221 4.350 0.000 0.000 0.194 43 E C 2.137 178.803 176.600 0.111 0.000 0.996 43 E CA 1.249 57.676 56.400 0.045 0.000 0.840 43 E CB 0.073 29.779 29.700 0.010 0.000 0.772 43 E HN 0.385 nan 8.360 nan 0.000 0.491 44 S N -0.200 115.589 115.700 0.149 0.000 2.561 44 S HA 0.006 4.476 4.470 0.000 0.000 0.225 44 S C 1.546 176.363 174.600 0.362 0.000 0.977 44 S CA 0.040 58.368 58.200 0.213 0.000 0.926 44 S CB -0.455 62.861 63.200 0.194 0.000 0.769 44 S HN 0.237 nan 8.310 nan 0.000 0.533 45 F N 2.375 122.383 119.950 0.097 0.000 2.365 45 F HA 0.216 4.742 4.527 -0.000 0.000 0.300 45 F C 1.997 177.830 175.800 0.055 0.000 1.090 45 F CA 0.328 58.377 58.000 0.082 0.000 1.408 45 F CB -0.076 38.982 39.000 0.098 0.000 1.060 45 F HN 0.622 nan 8.300 nan 0.000 0.534 46 G N 0.169 109.114 108.800 0.242 0.000 2.358 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.198 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.198 46 G C -1.508 173.461 174.900 0.115 0.000 1.220 46 G CA -0.530 44.652 45.100 0.137 0.000 1.187 46 G HN 0.071 nan 8.290 nan 0.000 0.544 47 D N 0.812 121.262 120.400 0.083 0.000 2.339 47 D HA 0.558 5.198 4.640 0.000 0.000 0.256 47 D C 1.244 177.585 176.300 0.068 0.000 1.214 47 D CA 0.055 54.093 54.000 0.064 0.000 0.877 47 D CB 0.426 41.252 40.800 0.044 0.000 1.111 47 D HN 0.439 nan 8.370 nan 0.000 0.478 48 L N 2.829 124.090 121.223 0.064 0.000 3.184 48 L HA 0.109 4.449 4.340 0.000 0.000 0.283 48 L C 1.864 178.756 176.870 0.037 0.000 1.218 48 L CA -0.176 54.698 54.840 0.056 0.000 1.028 48 L CB 0.199 42.299 42.059 0.069 0.000 1.400 48 L HN 0.376 nan 8.230 nan 0.000 0.591 49 S N -1.014 114.706 115.700 0.033 0.000 2.442 49 S HA -0.065 4.405 4.470 0.000 0.000 0.236 49 S C 1.063 175.673 174.600 0.016 0.000 1.007 49 S CA 0.948 59.163 58.200 0.025 0.000 0.965 49 S CB -0.665 62.549 63.200 0.023 0.000 0.773 49 S HN 0.505 nan 8.310 nan 0.000 0.504 50 T N -2.949 111.613 114.554 0.014 0.000 2.916 50 T HA 0.594 4.944 4.350 0.000 0.000 0.292 50 T C -2.689 172.011 174.700 0.000 0.000 1.055 50 T CA -2.026 60.078 62.100 0.005 0.000 1.009 50 T CB 1.759 70.630 68.868 0.005 0.000 1.118 50 T HN -0.234 nan 8.240 nan 0.000 0.497 51 P HA -0.122 nan 4.420 nan 0.000 0.215 51 P C 1.411 178.705 177.300 -0.009 0.000 1.157 51 P CA 1.322 64.413 63.100 -0.016 0.000 0.868 51 P CB 0.003 31.689 31.700 -0.024 0.000 0.788 52 D N -0.099 120.298 120.400 -0.006 0.000 2.149 52 D HA -0.173 4.468 4.640 0.000 0.000 0.198 52 D C 1.785 178.086 176.300 0.002 0.000 0.990 52 D CA 1.719 55.717 54.000 -0.003 0.000 0.839 52 D CB -1.089 39.709 40.800 -0.002 0.000 0.948 52 D HN 0.126 nan 8.370 nan 0.000 0.460 53 A N 0.962 123.786 122.820 0.007 0.000 1.930 53 A HA -0.030 4.291 4.320 0.000 0.000 0.217 53 A C 2.654 180.250 177.584 0.020 0.000 1.175 53 A CA 1.366 53.411 52.037 0.014 0.000 0.627 53 A CB -0.700 18.312 19.000 0.020 0.000 0.815 53 A HN 0.194 nan 8.150 nan 0.000 0.443 54 V N -0.133 119.790 119.914 0.016 0.000 2.307 54 V HA -0.255 3.865 4.120 0.000 0.000 0.245 54 V C 2.631 178.731 176.094 0.011 0.000 1.045 54 V CA 1.951 64.262 62.300 0.018 0.000 1.024 54 V CB -0.685 31.140 31.823 0.003 0.000 0.651 54 V HN 0.474 nan 8.190 nan 0.000 0.449 55 M N 0.757 120.358 119.600 0.001 0.000 2.159 55 M HA -0.038 4.442 4.480 0.000 0.000 0.263 55 M C 2.212 178.512 176.300 0.000 0.000 1.063 55 M CA 1.896 57.196 55.300 -0.001 0.000 1.110 55 M CB -1.850 30.748 32.600 -0.003 0.000 1.374 55 M HN 0.426 nan 8.290 nan 0.000 0.411 56 G N -0.105 108.696 108.800 0.002 0.000 2.551 56 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 56 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 56 G C 0.840 175.738 174.900 -0.002 0.000 1.137 56 G CA -0.187 44.912 45.100 -0.001 0.000 0.798 56 G HN 0.438 nan 8.290 nan 0.000 0.536 57 N N 1.340 120.044 118.700 0.007 0.000 2.414 57 N HA 0.036 4.776 4.740 0.000 0.000 0.268 57 N C -1.467 174.027 175.510 -0.028 0.000 1.286 57 N CA -0.959 52.093 53.050 0.003 0.000 0.896 57 N CB 1.730 40.242 38.487 0.042 0.000 1.093 57 N HN -0.042 nan 8.380 nan 0.000 0.480 58 P HA -0.106 nan 4.420 nan 0.000 0.216 58 P C 0.932 178.155 177.300 -0.128 0.000 1.153 58 P CA 1.418 64.477 63.100 -0.070 0.000 0.848 58 P CB 0.313 31.976 31.700 -0.063 0.000 0.787 59 K N -0.596 119.667 120.400 -0.230 0.000 2.147 59 K HA -0.067 4.253 4.320 0.000 0.000 0.205 59 K C 1.930 178.222 176.600 -0.514 0.000 1.049 59 K CA 1.097 57.069 56.287 -0.526 0.000 0.936 59 K CB -0.746 31.209 32.500 -0.909 0.000 0.722 59 K HN 0.046 nan 8.250 nan 0.000 0.446 60 V N 2.819 122.623 119.914 -0.182 0.000 2.270 60 V HA -0.248 3.872 4.120 0.000 0.000 0.245 60 V C 2.226 178.350 176.094 0.050 0.000 1.043 60 V CA 1.726 64.070 62.300 0.072 0.000 1.014 60 V CB -0.390 31.493 31.823 0.100 0.000 0.645 60 V HN 0.347 nan 8.190 nan 0.000 0.447 61 K N 1.348 121.748 120.400 0.001 0.000 2.211 61 K HA -0.026 4.294 4.320 0.000 0.000 0.203 61 K C 2.151 178.755 176.600 0.006 0.000 1.050 61 K CA 1.580 57.869 56.287 0.003 0.000 0.945 61 K CB -0.748 31.747 32.500 -0.009 0.000 0.732 61 K HN 0.412 nan 8.250 nan 0.000 0.451 62 A N 1.877 124.691 122.820 -0.010 0.000 1.898 62 A HA -0.207 4.113 4.320 0.000 0.000 0.216 62 A C 2.167 179.789 177.584 0.062 0.000 1.181 62 A CA 1.795 53.834 52.037 0.003 0.000 0.620 62 A CB -0.806 18.171 19.000 -0.038 0.000 0.819 62 A HN 0.501 nan 8.150 nan 0.000 0.442 63 H N -0.362 118.715 119.070 0.012 0.000 2.389 63 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 63 H C 2.140 177.540 175.328 0.120 0.000 1.081 63 H CA 1.589 57.713 56.048 0.127 0.000 1.345 63 H CB -0.555 29.392 29.762 0.308 0.000 1.393 63 H HN 0.328 nan 8.280 nan 0.000 0.520 64 G N 0.449 109.247 108.800 -0.003 0.000 2.440 64 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 64 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 64 G C 1.727 176.603 174.900 -0.039 0.000 1.154 64 G CA 0.799 45.870 45.100 -0.049 0.000 0.767 64 G HN 0.436 nan 8.290 nan 0.000 0.552 65 K N 0.484 120.879 120.400 -0.009 0.000 2.097 65 K HA -0.110 4.211 4.320 0.000 0.000 0.206 65 K C 2.406 179.022 176.600 0.026 0.000 1.049 65 K CA 1.585 57.882 56.287 0.016 0.000 0.933 65 K CB -0.148 32.362 32.500 0.017 0.000 0.717 65 K HN 0.308 nan 8.250 nan 0.000 0.442 66 K N 0.215 120.613 120.400 -0.004 0.000 2.002 66 K HA -0.115 4.205 4.320 0.000 0.000 0.209 66 K C 1.875 178.483 176.600 0.015 0.000 1.048 66 K CA 1.493 57.788 56.287 0.013 0.000 0.930 66 K CB -0.131 32.381 32.500 0.021 0.000 0.714 66 K HN -0.037 nan 8.250 nan 0.000 0.438 67 V N 1.381 121.243 119.914 -0.086 0.000 2.261 67 V HA -0.246 3.874 4.120 0.000 0.000 0.246 67 V C 2.323 178.489 176.094 0.120 0.000 1.047 67 V CA 1.655 63.951 62.300 -0.007 0.000 1.015 67 V CB -0.367 31.389 31.823 -0.112 0.000 0.642 67 V HN 0.421 nan 8.190 nan 0.000 0.446 68 L N 0.154 121.444 121.223 0.111 0.000 2.191 68 L HA -0.101 4.239 4.340 0.000 0.000 0.212 68 L C 2.429 179.498 176.870 0.331 0.000 1.103 68 L CA 1.770 56.744 54.840 0.223 0.000 0.769 68 L CB -1.162 40.997 42.059 0.166 0.000 0.908 68 L HN 0.513 nan 8.230 nan 0.000 0.438 69 G N -0.682 108.252 108.800 0.222 0.000 2.404 69 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 69 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 69 G C 1.746 176.784 174.900 0.229 0.000 1.174 69 G CA 0.765 45.994 45.100 0.215 0.000 0.780 69 G HN 0.487 nan 8.290 nan 0.000 0.537 70 A N 0.533 123.481 122.820 0.215 0.000 1.883 70 A HA 0.016 4.336 4.320 0.000 0.000 0.217 70 A C 2.190 179.952 177.584 0.297 0.000 1.186 70 A CA 1.660 53.827 52.037 0.216 0.000 0.624 70 A CB -0.685 18.463 19.000 0.247 0.000 0.822 70 A HN 0.412 nan 8.150 nan 0.000 0.444 71 F N 0.865 120.935 119.950 0.200 0.000 2.065 71 F HA -0.229 4.299 4.527 0.002 0.000 0.298 71 F C 2.773 178.634 175.800 0.102 0.000 1.112 71 F CA 2.141 60.237 58.000 0.161 0.000 1.212 71 F CB -0.460 38.595 39.000 0.092 0.000 0.975 71 F HN 0.249 nan 8.300 nan 0.000 0.476 72 S N 0.053 116.041 115.700 0.479 0.000 2.368 72 S HA -0.273 4.197 4.470 0.000 0.000 0.226 72 S C 1.849 176.547 174.600 0.165 0.000 1.044 72 S CA 2.053 60.516 58.200 0.438 0.000 1.062 72 S CB -0.743 62.883 63.200 0.710 0.000 0.931 72 S HN 0.539 nan 8.310 nan 0.000 0.440 73 D N 0.088 120.575 120.400 0.145 0.000 2.264 73 D HA -0.007 4.633 4.640 0.000 0.000 0.208 73 D C 1.899 178.193 176.300 -0.009 0.000 0.966 73 D CA 1.040 55.079 54.000 0.064 0.000 0.864 73 D CB -0.606 40.197 40.800 0.005 0.000 0.933 73 D HN 0.584 nan 8.370 nan 0.000 0.499 74 G N 0.558 109.307 108.800 -0.084 0.000 2.494 74 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 74 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 74 G C 1.678 176.527 174.900 -0.084 0.000 1.140 74 G CA -0.187 44.841 45.100 -0.120 0.000 0.801 74 G HN 0.230 nan 8.290 nan 0.000 0.536 75 L N 0.652 121.735 121.223 -0.233 0.000 2.549 75 L HA 0.016 4.357 4.340 0.000 0.000 0.230 75 L C 2.725 179.503 176.870 -0.154 0.000 1.162 75 L CA 0.618 55.279 54.840 -0.299 0.000 0.834 75 L CB 0.027 41.791 42.059 -0.490 0.000 0.947 75 L HN 0.326 nan 8.230 nan 0.000 0.452 76 A N -2.233 120.564 122.820 -0.039 0.000 2.390 76 A HA 0.078 4.398 4.320 0.000 0.000 0.232 76 A C 0.613 177.970 177.584 -0.377 0.000 1.233 76 A CA -0.020 51.935 52.037 -0.137 0.000 0.907 76 A CB -0.252 18.697 19.000 -0.087 0.000 0.967 76 A HN 0.424 nan 8.150 nan 0.000 0.512 77 H N -1.030 117.961 119.070 -0.131 0.000 2.492 77 H HA 0.311 4.866 4.556 -0.002 0.000 0.264 77 H C 0.952 176.214 175.328 -0.110 0.000 1.150 77 H CA -0.524 55.452 56.048 -0.120 0.000 0.962 77 H CB 0.338 30.007 29.762 -0.156 0.000 1.766 77 H HN 0.191 nan 8.280 nan 0.000 0.589 78 L N 1.523 122.703 121.223 -0.070 0.000 2.129 78 L HA -0.203 4.137 4.340 0.000 0.000 0.212 78 L C 1.817 178.653 176.870 -0.057 0.000 1.087 78 L CA 1.803 56.593 54.840 -0.083 0.000 0.757 78 L CB -0.428 41.553 42.059 -0.130 0.000 0.896 78 L HN 0.563 nan 8.230 nan 0.000 0.434 79 D N -1.677 118.689 120.400 -0.057 0.000 2.264 79 D HA -0.168 4.472 4.640 0.000 0.000 0.208 79 D C 0.645 176.936 176.300 -0.016 0.000 0.966 79 D CA 0.750 54.730 54.000 -0.033 0.000 0.864 79 D CB -0.277 40.496 40.800 -0.045 0.000 0.933 79 D HN 0.413 nan 8.370 nan 0.000 0.499 80 N N -0.202 118.493 118.700 -0.008 0.000 2.824 80 N HA 0.094 4.834 4.740 0.000 0.000 0.224 80 N C 0.099 175.609 175.510 0.001 0.000 1.418 80 N CA -0.254 52.791 53.050 -0.007 0.000 0.743 80 N CB 0.318 38.803 38.487 -0.004 0.000 1.395 80 N HN -0.088 nan 8.380 nan 0.000 0.548 81 L N 0.686 121.915 121.223 0.010 0.000 2.313 81 L HA 0.060 4.400 4.340 0.000 0.000 0.214 81 L C 1.874 178.798 176.870 0.089 0.000 1.119 81 L CA 0.534 55.429 54.840 0.092 0.000 0.809 81 L CB -0.094 42.026 42.059 0.101 0.000 0.933 81 L HN 0.324 nan 8.230 nan 0.000 0.449 82 K N 0.195 120.552 120.400 -0.072 0.000 2.031 82 K HA -0.008 4.312 4.320 0.000 0.000 0.205 82 K C 2.086 178.618 176.600 -0.113 0.000 1.049 82 K CA 1.451 57.571 56.287 -0.279 0.000 0.939 82 K CB -0.955 31.291 32.500 -0.424 0.000 0.717 82 K HN 0.282 nan 8.250 nan 0.000 0.438 83 G N 0.986 109.756 108.800 -0.051 0.000 2.403 83 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 83 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 83 G C 1.512 176.377 174.900 -0.059 0.000 1.154 83 G CA 1.040 46.134 45.100 -0.009 0.000 0.784 83 G HN 0.254 nan 8.290 nan 0.000 0.538 84 T N 0.762 115.231 114.554 -0.141 0.000 2.788 84 T HA -0.065 4.285 4.350 0.000 0.000 0.268 84 T C 1.607 175.995 174.700 -0.519 0.000 1.044 84 T CA 0.910 62.775 62.100 -0.391 0.000 1.139 84 T CB -0.272 68.262 68.868 -0.555 0.000 0.867 84 T HN 0.298 nan 8.240 nan 0.000 0.454 85 F N 0.321 120.241 119.950 -0.049 0.000 2.695 85 F HA 0.503 5.031 4.527 0.002 0.000 0.303 85 F C 2.084 177.942 175.800 0.097 0.000 1.091 85 F CA -0.430 57.564 58.000 -0.011 0.000 1.300 85 F CB -0.256 38.711 39.000 -0.056 0.000 1.071 85 F HN 0.057 nan 8.300 nan 0.000 0.578 86 A N 0.294 123.279 122.820 0.275 0.000 1.903 86 A HA -0.249 4.071 4.320 0.000 0.000 0.219 86 A C 2.271 179.937 177.584 0.136 0.000 1.191 86 A CA 2.762 54.979 52.037 0.300 0.000 0.638 86 A CB -1.200 17.933 19.000 0.223 0.000 0.823 86 A HN 0.318 nan 8.150 nan 0.000 0.451 87 T N -0.099 114.508 114.554 0.088 0.000 2.857 87 T HA 0.020 4.371 4.350 0.000 0.000 0.266 87 T C 1.800 176.556 174.700 0.092 0.000 1.048 87 T CA 1.216 63.351 62.100 0.058 0.000 1.139 87 T CB -0.283 68.601 68.868 0.026 0.000 0.874 87 T HN 0.329 nan 8.240 nan 0.000 0.455 88 L N 0.877 122.188 121.223 0.147 0.000 2.141 88 L HA -0.073 4.267 4.340 0.000 0.000 0.209 88 L C 2.838 179.880 176.870 0.286 0.000 1.094 88 L CA 0.841 55.821 54.840 0.234 0.000 0.763 88 L CB -0.400 41.837 42.059 0.297 0.000 0.908 88 L HN 0.280 nan 8.230 nan 0.000 0.437 89 S N -0.152 115.673 115.700 0.209 0.000 2.368 89 S HA -0.207 4.263 4.470 0.000 0.000 0.225 89 S C 1.787 176.429 174.600 0.070 0.000 1.030 89 S CA 1.487 59.801 58.200 0.190 0.000 0.999 89 S CB -0.085 63.221 63.200 0.177 0.000 0.844 89 S HN 0.474 nan 8.310 nan 0.000 0.459 90 E N 0.416 120.627 120.200 0.019 0.000 2.110 90 E HA -0.138 4.213 4.350 0.000 0.000 0.193 90 E C 2.075 178.634 176.600 -0.069 0.000 0.988 90 E CA 1.208 57.579 56.400 -0.048 0.000 0.804 90 E CB -0.281 29.407 29.700 -0.019 0.000 0.745 90 E HN 0.446 nan 8.360 nan 0.000 0.458 91 L N 0.430 121.654 121.223 0.000 0.000 2.056 91 L HA -0.137 4.203 4.340 0.000 0.000 0.207 91 L C 1.895 178.699 176.870 -0.110 0.000 1.078 91 L CA 1.938 56.748 54.840 -0.050 0.000 0.749 91 L CB -0.270 41.776 42.059 -0.021 0.000 0.901 91 L HN 0.034 nan 8.230 nan 0.000 0.433 92 H N -2.197 116.853 119.070 -0.034 0.000 2.462 92 H HA -0.110 4.445 4.556 -0.001 0.000 0.292 92 H C 2.287 177.526 175.328 -0.147 0.000 1.049 92 H CA 1.539 57.605 56.048 0.030 0.000 1.334 92 H CB -0.372 29.586 29.762 0.326 0.000 1.404 92 H HN 0.528 nan 8.280 nan 0.000 0.544 93 C N 0.242 119.306 119.300 -0.393 0.000 2.587 93 C HA -0.088 4.372 4.460 0.000 0.000 0.282 93 C C 2.302 177.012 174.990 -0.466 0.000 1.277 93 C CA 0.987 59.517 59.018 -0.814 0.000 1.702 93 C CB -0.420 26.564 27.740 -1.260 0.000 2.113 93 C HN 0.547 nan 8.230 nan 0.000 0.490 94 D N 0.134 120.311 120.400 -0.372 0.000 2.183 94 D HA -0.050 4.590 4.640 0.000 0.000 0.203 94 D C 2.287 178.330 176.300 -0.428 0.000 0.969 94 D CA 1.059 54.886 54.000 -0.289 0.000 0.842 94 D CB -0.226 40.513 40.800 -0.102 0.000 0.957 94 D HN 0.592 nan 8.370 nan 0.000 0.484 95 K N 0.058 120.216 120.400 -0.403 0.000 2.161 95 K HA 0.188 4.508 4.320 0.000 0.000 0.205 95 K C 2.319 178.658 176.600 -0.436 0.000 1.035 95 K CA 0.073 56.153 56.287 -0.344 0.000 0.970 95 K CB -0.102 32.284 32.500 -0.189 0.000 0.866 95 K HN 0.101 nan 8.250 nan 0.000 0.461 96 L N 0.419 121.434 121.223 -0.346 0.000 2.240 96 L HA 0.007 4.347 4.340 0.000 0.000 0.211 96 L C -0.074 176.767 176.870 -0.049 0.000 1.106 96 L CA 0.472 55.192 54.840 -0.200 0.000 0.793 96 L CB -0.656 41.258 42.059 -0.241 0.000 0.927 96 L HN 0.367 nan 8.230 nan 0.000 0.446 97 H N -0.710 118.381 119.070 0.035 0.000 2.819 97 H HA -0.092 4.464 4.556 0.001 0.000 0.323 97 H C -0.476 174.977 175.328 0.209 0.000 1.243 97 H CA 0.111 56.221 56.048 0.103 0.000 1.163 97 H CB -2.024 27.791 29.762 0.090 0.000 1.493 97 H HN 0.071 nan 8.280 nan 0.000 0.434 98 V N 1.398 121.444 119.914 0.221 0.000 2.406 98 V HA 0.056 4.176 4.120 0.000 0.000 0.272 98 V C 0.984 177.124 176.094 0.077 0.000 1.043 98 V CA -0.574 61.741 62.300 0.024 0.000 0.915 98 V CB 1.821 33.577 31.823 -0.113 0.000 0.988 98 V HN 0.309 nan 8.190 nan 0.000 0.466 99 D N 7.197 127.623 120.400 0.044 0.000 2.401 99 D HA 0.120 4.761 4.640 0.000 0.000 0.254 99 D C -1.546 174.473 176.300 -0.468 0.000 1.192 99 D CA -1.766 52.182 54.000 -0.087 0.000 0.885 99 D CB 1.826 42.651 40.800 0.041 0.000 1.147 99 D HN 0.224 nan 8.370 nan 0.000 0.478 100 P HA -0.139 nan 4.420 nan 0.000 0.221 100 P C 0.899 177.842 177.300 -0.594 0.000 1.145 100 P CA 0.765 63.312 63.100 -0.921 0.000 0.795 100 P CB 0.285 31.641 31.700 -0.574 0.000 0.775 101 E N -0.194 119.803 120.200 -0.339 0.000 2.267 101 E HA -0.182 4.168 4.350 0.000 0.000 0.197 101 E C 1.683 178.174 176.600 -0.180 0.000 0.998 101 E CA 1.131 57.424 56.400 -0.179 0.000 0.830 101 E CB -0.935 28.715 29.700 -0.084 0.000 0.751 101 E HN 0.167 nan 8.360 nan 0.000 0.491 102 N N -0.532 117.990 118.700 -0.296 0.000 2.309 102 N HA -0.113 4.628 4.740 0.000 0.000 0.182 102 N C 1.199 176.635 175.510 -0.123 0.000 1.018 102 N CA 0.779 53.705 53.050 -0.207 0.000 0.876 102 N CB -0.196 38.155 38.487 -0.227 0.000 0.972 102 N HN 0.226 nan 8.380 nan 0.000 0.434 103 F N 1.637 121.544 119.950 -0.072 0.000 2.186 103 F HA 0.003 4.530 4.527 0.001 0.000 0.299 103 F C 2.387 178.150 175.800 -0.061 0.000 1.090 103 F CA 0.602 58.552 58.000 -0.083 0.000 1.307 103 F CB -0.665 38.260 39.000 -0.126 0.000 1.019 103 F HN -0.062 nan 8.300 nan 0.000 0.489 104 R N 0.157 120.708 120.500 0.084 0.000 2.066 104 R HA -0.076 4.264 4.340 0.000 0.000 0.232 104 R C 2.289 178.584 176.300 -0.008 0.000 1.131 104 R CA 1.093 57.213 56.100 0.034 0.000 0.955 104 R CB -0.718 29.582 30.300 -0.001 0.000 0.851 104 R HN 0.252 nan 8.270 nan 0.000 0.432 105 L N 0.397 121.575 121.223 -0.075 0.000 1.989 105 L HA -0.237 4.103 4.340 0.000 0.000 0.211 105 L C 2.422 179.265 176.870 -0.045 0.000 1.071 105 L CA 1.099 55.837 54.840 -0.169 0.000 0.749 105 L CB -0.616 41.245 42.059 -0.329 0.000 0.890 105 L HN 0.210 nan 8.230 nan 0.000 0.431 106 L N 0.451 121.678 121.223 0.007 0.000 2.012 106 L HA -0.131 4.209 4.340 0.000 0.000 0.210 106 L C 2.383 179.266 176.870 0.022 0.000 1.073 106 L CA 2.228 57.091 54.840 0.038 0.000 0.748 106 L CB -1.130 40.974 42.059 0.076 0.000 0.891 106 L HN 0.182 nan 8.230 nan 0.000 0.431 107 G N -0.775 108.049 108.800 0.039 0.000 2.469 107 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 107 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 107 G C 1.468 176.394 174.900 0.043 0.000 1.150 107 G CA 0.968 46.094 45.100 0.043 0.000 0.763 107 G HN 0.472 nan 8.290 nan 0.000 0.561 108 N N 0.131 118.859 118.700 0.047 0.000 2.216 108 N HA -0.057 4.683 4.740 0.000 0.000 0.183 108 N C 2.353 177.892 175.510 0.049 0.000 1.017 108 N CA 0.826 53.913 53.050 0.060 0.000 0.861 108 N CB -0.351 38.176 38.487 0.066 0.000 0.986 108 N HN 0.187 nan 8.380 nan 0.000 0.428 109 V N 1.597 121.541 119.914 0.051 0.000 2.343 109 V HA -0.188 3.933 4.120 0.000 0.000 0.247 109 V C 2.384 178.455 176.094 -0.038 0.000 1.051 109 V CA 1.064 63.382 62.300 0.029 0.000 1.036 109 V CB -0.513 31.344 31.823 0.056 0.000 0.654 109 V HN 0.204 nan 8.190 nan 0.000 0.451 110 L N 0.163 121.355 121.223 -0.052 0.000 2.012 110 L HA -0.128 4.212 4.340 0.000 0.000 0.210 110 L C 2.355 179.149 176.870 -0.127 0.000 1.073 110 L CA 1.964 56.740 54.840 -0.106 0.000 0.748 110 L CB -0.671 41.292 42.059 -0.159 0.000 0.891 110 L HN 0.137 nan 8.230 nan 0.000 0.431 111 V N -1.125 118.753 119.914 -0.060 0.000 2.469 111 V HA -0.340 3.780 4.120 0.000 0.000 0.251 111 V C 2.629 178.616 176.094 -0.178 0.000 1.064 111 V CA 1.781 64.048 62.300 -0.055 0.000 1.066 111 V CB -0.854 31.054 31.823 0.142 0.000 0.667 111 V HN 0.663 nan 8.190 nan 0.000 0.461 112 C N -1.035 118.195 119.300 -0.117 0.000 2.457 112 C HA -0.049 4.411 4.460 0.000 0.000 0.278 112 C C 2.717 177.576 174.990 -0.218 0.000 1.309 112 C CA 0.572 59.508 59.018 -0.137 0.000 1.735 112 C CB -0.603 27.081 27.740 -0.093 0.000 1.992 112 C HN 0.442 nan 8.230 nan 0.000 0.493 113 V N 1.021 120.791 119.914 -0.240 0.000 2.358 113 V HA -0.193 3.927 4.120 0.000 0.000 0.246 113 V C 2.309 178.138 176.094 -0.442 0.000 1.047 113 V CA 1.752 63.855 62.300 -0.328 0.000 1.035 113 V CB -0.554 31.107 31.823 -0.270 0.000 0.658 113 V HN 0.545 nan 8.190 nan 0.000 0.452 114 L N 0.064 121.035 121.223 -0.419 0.000 2.046 114 L HA -0.163 4.177 4.340 0.000 0.000 0.208 114 L C 2.715 179.262 176.870 -0.538 0.000 1.077 114 L CA 1.618 56.190 54.840 -0.448 0.000 0.747 114 L CB -0.806 40.799 42.059 -0.757 0.000 0.896 114 L HN 0.359 nan 8.230 nan 0.000 0.432 115 A N -1.100 121.270 122.820 -0.749 0.000 1.898 115 A HA -0.272 4.048 4.320 0.000 0.000 0.216 115 A C 2.213 179.760 177.584 -0.062 0.000 1.181 115 A CA 1.605 53.417 52.037 -0.375 0.000 0.620 115 A CB -0.991 17.918 19.000 -0.152 0.000 0.819 115 A HN 0.518 nan 8.150 nan 0.000 0.442 116 H N -1.928 116.999 119.070 -0.237 0.000 2.387 116 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 116 H C 1.905 177.195 175.328 -0.062 0.000 1.099 116 H CA 1.656 57.599 56.048 -0.175 0.000 1.315 116 H CB 0.108 29.691 29.762 -0.298 0.000 1.380 116 H HN 0.593 nan 8.280 nan 0.000 0.513 117 H N -1.295 117.666 119.070 -0.182 0.000 2.465 117 H HA 0.004 4.560 4.556 0.000 0.000 0.289 117 H C 1.272 176.291 175.328 -0.515 0.000 1.022 117 H CA 0.621 56.426 56.048 -0.405 0.000 1.340 117 H CB -0.129 29.350 29.762 -0.472 0.000 1.437 117 H HN 0.348 nan 8.280 nan 0.000 0.539 118 F N 0.020 119.981 119.950 0.019 0.000 2.695 118 F HA 0.243 4.771 4.527 0.000 0.000 0.303 118 F C 1.992 177.842 175.800 0.082 0.000 1.091 118 F CA 0.305 58.335 58.000 0.050 0.000 1.300 118 F CB 0.208 39.258 39.000 0.084 0.000 1.071 118 F HN 0.231 nan 8.300 nan 0.000 0.578 119 G N 2.262 111.166 108.800 0.174 0.000 2.693 119 G HA2 -0.529 3.431 3.960 0.000 0.000 0.354 119 G HA3 -0.529 3.431 3.960 0.000 0.000 0.354 119 G C 1.511 176.531 174.900 0.200 0.000 1.207 119 G CA 1.483 46.676 45.100 0.155 0.000 0.958 119 G HN 0.489 nan 8.290 nan 0.000 0.560 120 K N 0.659 121.151 120.400 0.154 0.000 2.280 120 K HA 0.113 4.433 4.320 0.000 0.000 0.202 120 K C 2.120 178.819 176.600 0.163 0.000 1.047 120 K CA 1.991 58.361 56.287 0.139 0.000 0.942 120 K CB -0.111 32.447 32.500 0.096 0.000 0.739 120 K HN 0.586 nan 8.250 nan 0.000 0.457 121 E N -0.051 120.283 120.200 0.224 0.000 2.274 121 E HA -0.056 4.294 4.350 0.000 0.000 0.194 121 E C -0.357 176.380 176.600 0.229 0.000 0.996 121 E CA 0.191 56.722 56.400 0.218 0.000 0.840 121 E CB 0.074 29.948 29.700 0.290 0.000 0.772 121 E HN 0.269 nan 8.360 nan 0.000 0.491 122 F N 2.418 122.439 119.950 0.118 0.000 2.626 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.353 122 F C 0.348 176.193 175.800 0.075 0.000 1.230 122 F CA -0.426 57.624 58.000 0.084 0.000 1.298 122 F CB -0.376 38.683 39.000 0.098 0.000 1.670 122 F HN -0.222 nan 8.300 nan 0.000 0.633 123 T N 1.535 116.044 114.554 -0.074 0.000 2.828 123 T HA 0.218 4.568 4.350 0.000 0.000 0.290 123 T C -1.610 172.984 174.700 -0.177 0.000 1.019 123 T CA -1.554 60.504 62.100 -0.071 0.000 1.031 123 T CB 1.259 70.105 68.868 -0.037 0.000 1.001 123 T HN 0.152 nan 8.240 nan 0.000 0.531 124 P HA -0.039 nan 4.420 nan 0.000 0.216 124 P C -1.518 175.716 177.300 -0.110 0.000 1.153 124 P CA 1.233 64.281 63.100 -0.087 0.000 0.858 124 P CB -0.990 30.691 31.700 -0.031 0.000 0.789 125 P HA -0.070 nan 4.420 nan 0.000 0.217 125 P C 1.581 178.815 177.300 -0.110 0.000 1.151 125 P CA 0.942 63.994 63.100 -0.079 0.000 0.828 125 P CB -0.307 31.360 31.700 -0.054 0.000 0.788 126 V N -0.061 119.753 119.914 -0.167 0.000 2.453 126 V HA -0.237 3.883 4.120 0.000 0.000 0.247 126 V C 2.657 178.585 176.094 -0.276 0.000 1.048 126 V CA 1.760 63.952 62.300 -0.180 0.000 1.049 126 V CB -1.086 30.624 31.823 -0.188 0.000 0.672 126 V HN 0.193 nan 8.190 nan 0.000 0.457 127 Q N 0.116 119.585 119.800 -0.551 0.000 2.079 127 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 127 Q C 2.262 178.227 176.000 -0.059 0.000 0.974 127 Q CA 1.907 57.425 55.803 -0.475 0.000 0.840 127 Q CB -0.268 28.256 28.738 -0.356 0.000 0.898 127 Q HN 0.603 nan 8.270 nan 0.000 0.430 128 A N 1.054 123.833 122.820 -0.069 0.000 1.892 128 A HA -0.194 4.127 4.320 0.000 0.000 0.218 128 A C 2.322 179.903 177.584 -0.004 0.000 1.188 128 A CA 1.998 54.025 52.037 -0.017 0.000 0.631 128 A CB -1.112 17.870 19.000 -0.031 0.000 0.822 128 A HN 0.593 nan 8.150 nan 0.000 0.447 129 A N -1.845 120.954 122.820 -0.034 0.000 1.902 129 A HA -0.071 4.249 4.320 0.000 0.000 0.217 129 A C 2.103 179.636 177.584 -0.085 0.000 1.181 129 A CA 1.571 53.559 52.037 -0.081 0.000 0.623 129 A CB -0.765 18.152 19.000 -0.139 0.000 0.818 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 Y N 0.122 120.435 120.300 0.022 0.000 2.293 130 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 130 Y C 2.810 178.773 175.900 0.105 0.000 1.137 130 Y CA 1.646 59.811 58.100 0.108 0.000 1.202 130 Y CB -0.039 38.571 38.460 0.250 0.000 0.990 130 Y HN 0.310 nan 8.280 nan 0.000 0.537 131 Q N 0.481 120.408 119.800 0.212 0.000 2.124 131 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 131 Q C 2.009 178.062 176.000 0.088 0.000 0.977 131 Q CA 1.401 57.292 55.803 0.147 0.000 0.850 131 Q CB -0.266 28.534 28.738 0.104 0.000 0.901 131 Q HN 0.513 nan 8.270 nan 0.000 0.429 132 K N -0.041 120.385 120.400 0.043 0.000 2.057 132 K HA -0.074 4.246 4.320 0.000 0.000 0.206 132 K C 2.218 178.814 176.600 -0.007 0.000 1.050 132 K CA 1.102 57.393 56.287 0.006 0.000 0.935 132 K CB -0.031 32.454 32.500 -0.024 0.000 0.715 132 K HN -0.005 nan 8.250 nan 0.000 0.439 133 V N 1.521 121.424 119.914 -0.018 0.000 2.295 133 V HA -0.229 3.891 4.120 0.000 0.000 0.246 133 V C 2.423 178.540 176.094 0.038 0.000 1.049 133 V CA 1.972 64.247 62.300 -0.043 0.000 1.024 133 V CB -0.586 31.177 31.823 -0.100 0.000 0.648 133 V HN 0.250 nan 8.190 nan 0.000 0.447 134 V N -0.700 119.309 119.914 0.159 0.000 2.515 134 V HA -0.098 4.022 4.120 0.000 0.000 0.250 134 V C 2.407 178.550 176.094 0.082 0.000 1.058 134 V CA 1.874 64.289 62.300 0.191 0.000 1.064 134 V CB -1.217 30.729 31.823 0.205 0.000 0.675 134 V HN 0.381 nan 8.190 nan 0.000 0.461 135 A N 1.238 124.090 122.820 0.053 0.000 1.929 135 A HA 0.153 4.473 4.320 0.000 0.000 0.216 135 A C 2.361 179.939 177.584 -0.010 0.000 1.176 135 A CA 1.633 53.685 52.037 0.025 0.000 0.628 135 A CB -1.346 17.669 19.000 0.025 0.000 0.816 135 A HN 0.681 nan 8.150 nan 0.000 0.444 136 G N -0.548 108.234 108.800 -0.030 0.000 2.402 136 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 136 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 136 G C 1.482 176.308 174.900 -0.123 0.000 1.162 136 G CA 1.197 46.259 45.100 -0.064 0.000 0.777 136 G HN 0.290 nan 8.290 nan 0.000 0.539 137 V N 1.528 121.340 119.914 -0.170 0.000 2.358 137 V HA -0.092 4.028 4.120 0.000 0.000 0.246 137 V C 3.318 179.192 176.094 -0.366 0.000 1.047 137 V CA 1.936 64.018 62.300 -0.364 0.000 1.035 137 V CB -0.788 30.822 31.823 -0.354 0.000 0.658 137 V HN 0.454 nan 8.190 nan 0.000 0.452 138 A N 0.440 123.162 122.820 -0.163 0.000 1.933 138 A HA -0.218 4.102 4.320 0.000 0.000 0.218 138 A C 2.032 179.596 177.584 -0.034 0.000 1.175 138 A CA 2.010 54.007 52.037 -0.066 0.000 0.628 138 A CB -0.606 18.440 19.000 0.076 0.000 0.814 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 N N 0.287 118.961 118.700 -0.044 0.000 2.270 139 N HA -0.017 4.723 4.740 0.000 0.000 0.181 139 N C 1.811 177.318 175.510 -0.004 0.000 1.016 139 N CA 1.376 54.422 53.050 -0.006 0.000 0.870 139 N CB -0.491 37.990 38.487 -0.009 0.000 0.979 139 N HN 0.471 nan 8.380 nan 0.000 0.431 140 A N 0.999 123.765 122.820 -0.089 0.000 1.897 140 A HA 0.038 4.359 4.320 0.000 0.000 0.215 140 A C 2.271 179.883 177.584 0.046 0.000 1.181 140 A CA 0.643 52.645 52.037 -0.058 0.000 0.620 140 A CB -0.686 18.271 19.000 -0.071 0.000 0.821 140 A HN 0.193 nan 8.150 nan 0.000 0.443 141 L N -0.998 120.080 121.223 -0.242 0.000 2.265 141 L HA -0.148 4.192 4.340 0.000 0.000 0.215 141 L C 2.570 179.486 176.870 0.078 0.000 1.117 141 L CA 0.902 55.534 54.840 -0.347 0.000 0.782 141 L CB -0.141 41.186 42.059 -1.221 0.000 0.914 141 L HN 0.466 nan 8.230 nan 0.000 0.441 142 A N -1.675 121.258 122.820 0.188 0.000 2.303 142 A HA -0.070 4.250 4.320 0.000 0.000 0.217 142 A C 1.988 179.766 177.584 0.323 0.000 1.205 142 A CA 0.035 52.220 52.037 0.248 0.000 0.875 142 A CB -0.509 18.513 19.000 0.037 0.000 0.910 142 A HN 0.566 nan 8.150 nan 0.000 0.501 143 H N 0.126 119.298 119.070 0.171 0.000 2.518 143 H HA 0.022 4.576 4.556 -0.003 0.000 0.292 143 H C 0.327 175.773 175.328 0.197 0.000 1.068 143 H CA 1.456 57.596 56.048 0.153 0.000 1.275 143 H CB 0.009 29.829 29.762 0.097 0.000 1.375 143 H HN 0.192 nan 8.280 nan 0.000 0.563 144 K N 0.605 120.922 120.400 -0.139 0.000 2.437 144 K HA 0.086 4.406 4.320 0.000 0.000 0.205 144 K C -0.658 176.010 176.600 0.114 0.000 1.026 144 K CA -0.368 55.836 56.287 -0.139 0.000 1.153 144 K CB -0.045 32.300 32.500 -0.257 0.000 0.863 144 K HN 0.306 nan 8.250 nan 0.000 0.502 145 Y N 1.203 121.535 120.300 0.054 0.000 2.309 145 Y HA 0.044 4.594 4.550 0.000 0.000 0.327 145 Y C 1.082 177.050 175.900 0.112 0.000 1.172 145 Y CA -0.237 57.898 58.100 0.058 0.000 1.280 145 Y CB 0.666 39.153 38.460 0.045 0.000 1.234 145 Y HN 0.257 nan 8.280 nan 0.000 0.512 146 H N 0.000 119.143 119.070 0.122 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.097 56.048 0.082 0.000 1.023 146 H CB 0.000 29.781 29.762 0.032 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496