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 3d17_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 0.000 175.913 176.094 -0.301 0.000 1.182 1 V CA 0.000 62.068 62.300 -0.387 0.000 1.235 1 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 2 H N 3.121 122.175 119.070 -0.027 0.000 1.603 2 H HA -0.096 4.460 4.556 0.000 0.000 0.300 2 H C -0.418 174.881 175.328 -0.047 0.000 0.707 2 H CA 0.759 56.787 56.048 -0.034 0.000 1.102 2 H CB -0.471 29.275 29.762 -0.027 0.000 1.381 2 H HN 0.605 nan 8.280 nan 0.000 0.234 3 L N 2.779 123.995 121.223 -0.013 0.000 2.404 3 L HA 0.293 4.633 4.340 0.000 0.000 0.272 3 L C 0.849 177.700 176.870 -0.032 0.000 0.980 3 L CA -0.931 53.884 54.840 -0.041 0.000 0.836 3 L CB 1.864 43.867 42.059 -0.094 0.000 1.238 3 L HN 0.735 nan 8.230 nan 0.000 0.408 4 T N -0.211 114.328 114.554 -0.023 0.000 2.616 4 T HA 0.095 4.445 4.350 0.000 0.000 0.327 4 T C -1.783 172.896 174.700 -0.035 0.000 1.049 4 T CA -0.780 61.307 62.100 -0.021 0.000 1.022 4 T CB 0.373 69.228 68.868 -0.021 0.000 1.009 4 T HN 0.317 nan 8.240 nan 0.000 0.535 5 P HA -0.092 nan 4.420 nan 0.000 0.215 5 P C 1.583 178.859 177.300 -0.039 0.000 1.153 5 P CA 1.059 64.141 63.100 -0.031 0.000 0.853 5 P CB -0.006 31.680 31.700 -0.022 0.000 0.788 6 E N -0.377 119.799 120.200 -0.039 0.000 2.435 6 E HA -0.100 4.250 4.350 0.000 0.000 0.195 6 E C 1.682 178.242 176.600 -0.067 0.000 1.029 6 E CA 0.684 57.057 56.400 -0.045 0.000 0.865 6 E CB -0.569 29.108 29.700 -0.038 0.000 0.833 6 E HN 0.378 nan 8.360 nan 0.000 0.510 7 E N 1.064 121.219 120.200 -0.075 0.000 2.076 7 E HA -0.066 4.284 4.350 0.000 0.000 0.190 7 E C 1.995 178.509 176.600 -0.143 0.000 0.979 7 E CA 0.499 56.834 56.400 -0.110 0.000 0.807 7 E CB 0.223 29.866 29.700 -0.096 0.000 0.761 7 E HN -0.054 nan 8.360 nan 0.000 0.454 8 K N 0.393 120.725 120.400 -0.114 0.000 2.057 8 K HA -0.090 4.230 4.320 0.000 0.000 0.207 8 K C 2.214 178.751 176.600 -0.105 0.000 1.049 8 K CA 1.110 57.326 56.287 -0.119 0.000 0.931 8 K CB -0.189 32.260 32.500 -0.084 0.000 0.714 8 K HN 0.022 nan 8.250 nan 0.000 0.440 9 S N 0.922 116.576 115.700 -0.076 0.000 2.343 9 S HA -0.171 4.299 4.470 0.000 0.000 0.219 9 S C 2.141 176.706 174.600 -0.057 0.000 1.033 9 S CA 1.383 59.552 58.200 -0.051 0.000 1.014 9 S CB -0.424 62.754 63.200 -0.036 0.000 0.915 9 S HN 0.460 nan 8.310 nan 0.000 0.435 10 A N 1.532 124.302 122.820 -0.083 0.000 1.884 10 A HA -0.140 4.180 4.320 0.000 0.000 0.219 10 A C 2.377 179.898 177.584 -0.106 0.000 1.197 10 A CA 2.065 54.048 52.037 -0.090 0.000 0.637 10 A CB -1.274 17.651 19.000 -0.126 0.000 0.827 10 A HN 0.324 nan 8.150 nan 0.000 0.450 11 V N 0.349 120.117 119.914 -0.243 0.000 2.214 11 V HA -0.284 3.836 4.120 0.000 0.000 0.245 11 V C 3.002 179.079 176.094 -0.028 0.000 1.047 11 V CA 2.739 64.802 62.300 -0.394 0.000 0.998 11 V CB -1.580 29.907 31.823 -0.559 0.000 0.633 11 V HN 0.846 nan 8.190 nan 0.000 0.446 12 T N -1.317 113.217 114.554 -0.034 0.000 2.977 12 T HA -0.065 4.285 4.350 0.000 0.000 0.271 12 T C 1.633 176.411 174.700 0.131 0.000 1.105 12 T CA 1.439 63.584 62.100 0.075 0.000 1.116 12 T CB -0.295 68.581 68.868 0.014 0.000 0.878 12 T HN 0.487 nan 8.240 nan 0.000 0.509 13 A N 1.125 123.996 122.820 0.086 0.000 1.903 13 A HA 0.350 4.670 4.320 0.000 0.000 0.213 13 A C 2.374 180.028 177.584 0.116 0.000 1.185 13 A CA 0.380 52.468 52.037 0.086 0.000 0.628 13 A CB -0.573 18.454 19.000 0.045 0.000 0.830 13 A HN 0.430 nan 8.150 nan 0.000 0.446 14 L N -1.193 120.098 121.223 0.112 0.000 2.005 14 L HA -0.160 4.180 4.340 0.000 0.000 0.207 14 L C 2.381 179.346 176.870 0.158 0.000 1.072 14 L CA 1.679 56.529 54.840 0.016 0.000 0.744 14 L CB -0.968 41.124 42.059 0.055 0.000 0.895 14 L HN 0.757 nan 8.230 nan 0.000 0.433 15 W N 0.801 122.165 121.300 0.108 0.000 2.424 15 W HA -0.179 4.481 4.660 0.000 0.000 0.264 15 W C 1.876 178.462 176.519 0.112 0.000 1.229 15 W CA 1.050 58.473 57.345 0.130 0.000 1.208 15 W CB -0.077 29.480 29.460 0.160 0.000 1.127 15 W HN 0.243 nan 8.180 nan 0.000 0.588 16 G N 0.661 109.604 108.800 0.238 0.000 2.404 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 16 G C 1.367 176.322 174.900 0.092 0.000 1.174 16 G CA 0.584 45.769 45.100 0.142 0.000 0.780 16 G HN 0.209 nan 8.290 nan 0.000 0.537 17 K N 0.232 120.731 120.400 0.164 0.000 2.569 17 K HA 0.191 4.511 4.320 0.000 0.000 0.193 17 K C -0.189 176.522 176.600 0.185 0.000 1.026 17 K CA -0.301 56.111 56.287 0.208 0.000 1.093 17 K CB 0.561 33.296 32.500 0.392 0.000 0.849 17 K HN 0.121 nan 8.250 nan 0.000 0.509 18 V N 2.526 122.465 119.914 0.042 0.000 2.408 18 V HA -0.008 4.112 4.120 0.000 0.000 0.267 18 V C 0.338 176.300 176.094 -0.221 0.000 1.047 18 V CA -0.659 61.562 62.300 -0.132 0.000 0.937 18 V CB 0.656 32.177 31.823 -0.504 0.000 0.999 18 V HN 0.339 nan 8.190 nan 0.000 0.472 19 N N 4.092 122.686 118.700 -0.178 0.000 2.383 19 N HA -0.013 4.727 4.740 0.000 0.000 0.295 19 N C 1.191 176.596 175.510 -0.175 0.000 1.281 19 N CA -0.370 52.594 53.050 -0.144 0.000 1.048 19 N CB 0.638 39.059 38.487 -0.110 0.000 1.455 19 N HN 0.689 nan 8.380 nan 0.000 0.488 20 V N -0.338 119.476 119.914 -0.167 0.000 3.244 20 V HA -0.129 3.991 4.120 0.000 0.000 0.273 20 V C 0.440 176.487 176.094 -0.078 0.000 1.180 20 V CA 1.275 63.488 62.300 -0.145 0.000 1.182 20 V CB -0.419 31.348 31.823 -0.095 0.000 0.796 20 V HN 0.581 nan 8.190 nan 0.000 0.543 21 D N -1.189 119.167 120.400 -0.073 0.000 2.473 21 D HA 0.140 4.780 4.640 0.000 0.000 0.230 21 D C 1.860 178.133 176.300 -0.044 0.000 1.097 21 D CA 0.277 54.253 54.000 -0.040 0.000 0.861 21 D CB 0.583 41.366 40.800 -0.028 0.000 1.114 21 D HN 0.406 nan 8.370 nan 0.000 0.500 22 E N 0.484 120.638 120.200 -0.077 0.000 2.022 22 E HA 0.001 4.351 4.350 0.000 0.000 0.193 22 E C 2.285 178.814 176.600 -0.118 0.000 0.969 22 E CA 0.377 56.728 56.400 -0.081 0.000 0.834 22 E CB -0.599 29.051 29.700 -0.083 0.000 0.798 22 E HN -0.143 nan 8.360 nan 0.000 0.467 23 V N 1.318 121.098 119.914 -0.224 0.000 2.233 23 V HA -0.378 3.742 4.120 0.000 0.000 0.256 23 V C 2.246 178.273 176.094 -0.111 0.000 1.069 23 V CA 2.422 64.575 62.300 -0.245 0.000 1.054 23 V CB -1.672 29.955 31.823 -0.327 0.000 0.664 23 V HN 0.505 nan 8.190 nan 0.000 0.453 24 G N 0.109 108.870 108.800 -0.065 0.000 2.808 24 G HA2 -0.340 3.620 3.960 0.000 0.000 0.225 24 G HA3 -0.340 3.620 3.960 0.000 0.000 0.225 24 G C 1.549 176.478 174.900 0.049 0.000 1.210 24 G CA 1.610 46.730 45.100 0.034 0.000 0.777 24 G HN 0.764 nan 8.290 nan 0.000 0.640 25 G N -0.229 108.591 108.800 0.033 0.000 2.448 25 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 25 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 25 G C 1.550 176.458 174.900 0.014 0.000 1.135 25 G CA 1.128 46.252 45.100 0.040 0.000 0.784 25 G HN 0.580 nan 8.290 nan 0.000 0.543 26 E N 0.269 120.465 120.200 -0.006 0.000 2.204 26 E HA 0.025 4.375 4.350 0.000 0.000 0.194 26 E C 2.638 179.231 176.600 -0.012 0.000 0.989 26 E CA 0.776 57.171 56.400 -0.007 0.000 0.824 26 E CB -0.097 29.599 29.700 -0.006 0.000 0.756 26 E HN 0.372 nan 8.360 nan 0.000 0.477 27 A N 0.803 123.618 122.820 -0.008 0.000 1.898 27 A HA -0.088 4.232 4.320 0.000 0.000 0.214 27 A C 2.032 179.630 177.584 0.024 0.000 1.183 27 A CA 0.753 52.796 52.037 0.009 0.000 0.622 27 A CB -0.443 18.569 19.000 0.020 0.000 0.824 27 A HN 0.352 nan 8.150 nan 0.000 0.444 28 L N 0.249 121.488 121.223 0.026 0.000 2.201 28 L HA 0.062 4.402 4.340 0.000 0.000 0.212 28 L C 2.191 179.008 176.870 -0.089 0.000 1.105 28 L CA 2.050 56.877 54.840 -0.023 0.000 0.775 28 L CB -1.043 41.004 42.059 -0.019 0.000 0.913 28 L HN 0.278 nan 8.230 nan 0.000 0.440 29 G N -0.801 107.968 108.800 -0.052 0.000 2.394 29 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 29 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 29 G C 1.751 176.606 174.900 -0.075 0.000 1.176 29 G CA 0.487 45.550 45.100 -0.062 0.000 0.786 29 G HN 0.354 nan 8.290 nan 0.000 0.533 30 R N -0.372 120.091 120.500 -0.062 0.000 2.120 30 R HA 0.089 4.429 4.340 0.000 0.000 0.234 30 R C 2.405 178.643 176.300 -0.103 0.000 1.123 30 R CA 0.540 56.587 56.100 -0.087 0.000 0.975 30 R CB -0.356 29.902 30.300 -0.070 0.000 0.866 30 R HN 0.271 nan 8.270 nan 0.000 0.446 31 L N 1.038 122.237 121.223 -0.040 0.000 2.027 31 L HA -0.152 4.188 4.340 0.000 0.000 0.206 31 L C 1.908 178.736 176.870 -0.070 0.000 1.074 31 L CA 1.780 56.638 54.840 0.031 0.000 0.745 31 L CB -0.608 41.498 42.059 0.079 0.000 0.898 31 L HN 0.286 nan 8.230 nan 0.000 0.433 32 L N -0.887 120.266 121.223 -0.116 0.000 2.131 32 L HA -0.203 4.137 4.340 0.000 0.000 0.210 32 L C 2.460 179.237 176.870 -0.155 0.000 1.092 32 L CA 0.773 55.529 54.840 -0.140 0.000 0.759 32 L CB -0.421 41.543 42.059 -0.158 0.000 0.903 32 L HN 0.144 nan 8.230 nan 0.000 0.435 33 V N -1.537 118.281 119.914 -0.161 0.000 2.535 33 V HA -0.122 3.998 4.120 0.000 0.000 0.246 33 V C 2.186 178.129 176.094 -0.252 0.000 1.045 33 V CA 0.852 63.050 62.300 -0.169 0.000 1.058 33 V CB 0.468 32.210 31.823 -0.136 0.000 0.689 33 V HN 0.148 nan 8.190 nan 0.000 0.461 34 V N -1.496 118.192 119.914 -0.377 0.000 2.535 34 V HA -0.024 4.096 4.120 0.000 0.000 0.246 34 V C 0.738 176.320 176.094 -0.852 0.000 1.045 34 V CA 1.091 63.017 62.300 -0.624 0.000 1.058 34 V CB -0.328 30.997 31.823 -0.831 0.000 0.689 34 V HN 0.588 nan 8.190 nan 0.000 0.461 35 Y N 0.982 121.013 120.300 -0.448 0.000 2.836 35 Y HA 0.357 4.907 4.550 0.000 0.000 0.359 35 Y C -1.296 173.960 175.900 -1.074 0.000 1.060 35 Y CA -3.333 54.132 58.100 -1.059 0.000 1.161 35 Y CB -0.087 37.729 38.460 -1.073 0.000 1.225 35 Y HN 0.162 nan 8.280 nan 0.000 0.621 36 P HA -0.276 nan 4.420 nan 0.000 0.220 36 P C 1.295 178.500 177.300 -0.159 0.000 1.155 36 P CA 2.337 65.290 63.100 -0.246 0.000 0.880 36 P CB -0.072 31.581 31.700 -0.079 0.000 0.790 37 W N 1.456 122.822 121.300 0.111 0.000 2.389 37 W HA -0.146 4.514 4.660 -0.000 0.000 0.267 37 W C 1.702 178.294 176.519 0.121 0.000 1.219 37 W CA 1.846 59.242 57.345 0.085 0.000 1.189 37 W CB -2.686 26.824 29.460 0.083 0.000 1.129 37 W HN 0.043 nan 8.180 nan 0.000 0.581 38 T N -1.994 112.501 114.554 -0.098 0.000 2.995 38 T HA -0.149 4.201 4.350 0.000 0.000 0.269 38 T C 1.571 176.453 174.700 0.302 0.000 1.091 38 T CA 1.437 63.681 62.100 0.240 0.000 1.128 38 T CB -0.550 68.389 68.868 0.117 0.000 0.891 38 T HN 0.468 nan 8.240 nan 0.000 0.492 39 Q N 0.764 120.636 119.800 0.120 0.000 2.181 39 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 39 Q C 2.448 178.500 176.000 0.086 0.000 0.980 39 Q CA 1.304 57.181 55.803 0.122 0.000 0.862 39 Q CB -0.324 28.438 28.738 0.041 0.000 0.905 39 Q HN 0.625 nan 8.270 nan 0.000 0.429 40 R N 0.455 120.935 120.500 -0.034 0.000 2.119 40 R HA -0.209 4.131 4.340 0.000 0.000 0.246 40 R C 1.453 177.547 176.300 -0.343 0.000 1.146 40 R CA 1.784 57.742 56.100 -0.237 0.000 0.962 40 R CB -0.270 29.780 30.300 -0.415 0.000 0.863 40 R HN 0.236 nan 8.270 nan 0.000 0.442 41 F N -1.086 118.862 119.950 -0.004 0.000 2.558 41 F HA 0.072 4.599 4.527 0.000 0.000 0.298 41 F C 0.513 175.976 175.800 -0.562 0.000 1.119 41 F CA 0.292 58.136 58.000 -0.260 0.000 1.451 41 F CB 0.307 39.097 39.000 -0.350 0.000 1.091 41 F HN -0.069 nan 8.300 nan 0.000 0.563 42 F N -0.392 119.499 119.950 -0.098 0.000 2.831 42 F HA 0.278 4.806 4.527 0.000 0.000 0.355 42 F C 1.268 176.963 175.800 -0.176 0.000 1.341 42 F CA -0.483 57.296 58.000 -0.369 0.000 1.201 42 F CB -0.063 38.531 39.000 -0.677 0.000 1.058 42 F HN -0.202 nan 8.300 nan 0.000 0.514 43 E N 0.008 120.232 120.200 0.040 0.000 2.285 43 E HA -0.081 4.270 4.350 0.000 0.000 0.194 43 E C 2.066 178.748 176.600 0.136 0.000 0.997 43 E CA 0.769 57.216 56.400 0.079 0.000 0.845 43 E CB 0.037 29.753 29.700 0.027 0.000 0.782 43 E HN 0.373 nan 8.360 nan 0.000 0.491 44 S N -0.866 114.937 115.700 0.173 0.000 2.607 44 S HA 0.086 4.556 4.470 0.000 0.000 0.224 44 S C 1.571 176.391 174.600 0.368 0.000 0.969 44 S CA -0.080 58.251 58.200 0.218 0.000 0.927 44 S CB -0.561 62.753 63.200 0.190 0.000 0.772 44 S HN 0.168 nan 8.310 nan 0.000 0.533 45 F N 1.956 121.942 119.950 0.060 0.000 2.664 45 F HA 0.370 4.897 4.527 0.000 0.000 0.296 45 F C 1.828 177.647 175.800 0.032 0.000 1.125 45 F CA 0.248 58.277 58.000 0.049 0.000 1.444 45 F CB 0.362 39.410 39.000 0.082 0.000 1.114 45 F HN 0.583 nan 8.300 nan 0.000 0.576 46 G N 0.119 109.046 108.800 0.212 0.000 2.337 46 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 46 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 46 G C -1.642 173.317 174.900 0.098 0.000 1.238 46 G CA -0.717 44.452 45.100 0.114 0.000 1.119 46 G HN -0.026 nan 8.290 nan 0.000 0.514 47 D N 1.082 121.521 120.400 0.065 0.000 2.325 47 D HA 0.504 5.144 4.640 0.000 0.000 0.251 47 D C 1.154 177.482 176.300 0.047 0.000 1.196 47 D CA -0.132 53.897 54.000 0.048 0.000 0.866 47 D CB 0.559 41.377 40.800 0.030 0.000 1.101 47 D HN 0.429 nan 8.370 nan 0.000 0.476 48 L N 2.847 124.096 121.223 0.043 0.000 3.066 48 L HA 0.094 4.434 4.340 0.000 0.000 0.265 48 L C 1.784 178.660 176.870 0.009 0.000 1.232 48 L CA -0.212 54.646 54.840 0.030 0.000 1.031 48 L CB 0.198 42.279 42.059 0.037 0.000 1.379 48 L HN 0.274 nan 8.230 nan 0.000 0.563 49 S N -1.567 114.139 115.700 0.010 0.000 2.515 49 S HA -0.027 4.443 4.470 0.000 0.000 0.231 49 S C 1.026 175.623 174.600 -0.006 0.000 0.987 49 S CA 0.447 58.649 58.200 0.003 0.000 0.936 49 S CB -0.513 62.691 63.200 0.006 0.000 0.766 49 S HN 0.492 nan 8.310 nan 0.000 0.528 50 T N -2.011 112.539 114.554 -0.006 0.000 2.861 50 T HA 0.570 4.920 4.350 0.000 0.000 0.287 50 T C -2.622 172.067 174.700 -0.019 0.000 1.003 50 T CA -2.024 60.069 62.100 -0.013 0.000 0.977 50 T CB 2.040 70.903 68.868 -0.009 0.000 0.996 50 T HN -0.236 nan 8.240 nan 0.000 0.448 51 P HA -0.155 nan 4.420 nan 0.000 0.215 51 P C 1.300 178.584 177.300 -0.026 0.000 1.163 51 P CA 1.186 64.263 63.100 -0.037 0.000 0.894 51 P CB 0.083 31.756 31.700 -0.045 0.000 0.791 52 D N -0.879 119.509 120.400 -0.020 0.000 2.116 52 D HA -0.182 4.458 4.640 0.000 0.000 0.193 52 D C 1.897 178.192 176.300 -0.008 0.000 0.998 52 D CA 1.761 55.753 54.000 -0.014 0.000 0.836 52 D CB -0.364 40.428 40.800 -0.012 0.000 0.951 52 D HN 0.089 nan 8.370 nan 0.000 0.449 53 A N 0.591 123.408 122.820 -0.005 0.000 2.015 53 A HA -0.091 4.229 4.320 0.000 0.000 0.219 53 A C 2.492 180.081 177.584 0.009 0.000 1.163 53 A CA 0.871 52.909 52.037 0.003 0.000 0.646 53 A CB -0.405 18.599 19.000 0.006 0.000 0.806 53 A HN 0.119 nan 8.150 nan 0.000 0.448 54 V N -0.271 119.644 119.914 0.002 0.000 2.273 54 V HA -0.215 3.905 4.120 0.000 0.000 0.242 54 V C 2.637 178.734 176.094 0.004 0.000 1.035 54 V CA 1.843 64.146 62.300 0.005 0.000 1.013 54 V CB -0.601 31.210 31.823 -0.020 0.000 0.652 54 V HN 0.469 nan 8.190 nan 0.000 0.452 55 M N 0.771 120.366 119.600 -0.009 0.000 2.082 55 M HA -0.126 4.354 4.480 0.000 0.000 0.258 55 M C 2.247 178.548 176.300 0.002 0.000 1.069 55 M CA 2.241 57.537 55.300 -0.006 0.000 1.102 55 M CB -1.960 30.634 32.600 -0.011 0.000 1.336 55 M HN 0.443 nan 8.290 nan 0.000 0.404 56 G N 0.099 108.899 108.800 0.000 0.000 2.534 56 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 56 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 56 G C 0.820 175.718 174.900 -0.002 0.000 1.128 56 G CA -0.140 44.959 45.100 -0.001 0.000 0.784 56 G HN 0.489 nan 8.290 nan 0.000 0.542 57 N N 1.291 119.993 118.700 0.004 0.000 2.301 57 N HA -0.005 4.735 4.740 0.000 0.000 0.267 57 N C -1.381 174.112 175.510 -0.028 0.000 1.304 57 N CA -0.803 52.245 53.050 -0.004 0.000 0.851 57 N CB 1.504 40.009 38.487 0.031 0.000 1.070 57 N HN -0.055 nan 8.380 nan 0.000 0.483 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 1.069 178.305 177.300 -0.105 0.000 1.150 58 P CA 1.460 64.522 63.100 -0.063 0.000 0.843 58 P CB 0.321 31.981 31.700 -0.066 0.000 0.787 59 K N -0.610 119.635 120.400 -0.258 0.000 2.025 59 K HA -0.034 4.286 4.320 0.000 0.000 0.207 59 K C 2.050 178.516 176.600 -0.223 0.000 1.049 59 K CA 1.034 56.993 56.287 -0.545 0.000 0.933 59 K CB -1.264 30.303 32.500 -1.554 0.000 0.714 59 K HN 0.062 nan 8.250 nan 0.000 0.438 60 V N 2.197 122.110 119.914 -0.002 0.000 2.568 60 V HA -0.244 3.876 4.120 0.000 0.000 0.253 60 V C 2.097 178.280 176.094 0.148 0.000 1.072 60 V CA 1.744 64.182 62.300 0.230 0.000 1.084 60 V CB -0.376 31.533 31.823 0.143 0.000 0.676 60 V HN 0.341 nan 8.190 nan 0.000 0.469 61 K N -0.477 119.972 120.400 0.081 0.000 2.166 61 K HA 0.134 4.455 4.320 0.000 0.000 0.201 61 K C 2.296 178.953 176.600 0.096 0.000 1.052 61 K CA 0.994 57.323 56.287 0.069 0.000 0.969 61 K CB -0.218 32.300 32.500 0.030 0.000 0.761 61 K HN 0.434 nan 8.250 nan 0.000 0.459 62 A N 1.168 124.055 122.820 0.112 0.000 1.877 62 A HA -0.173 4.147 4.320 0.000 0.000 0.216 62 A C 1.495 179.181 177.584 0.169 0.000 1.186 62 A CA 1.550 53.663 52.037 0.127 0.000 0.620 62 A CB -0.612 18.470 19.000 0.137 0.000 0.822 62 A HN 0.255 nan 8.150 nan 0.000 0.443 63 H N -0.936 118.222 119.070 0.147 0.000 2.551 63 H HA 0.194 4.751 4.556 0.000 0.000 0.266 63 H C 2.165 177.614 175.328 0.203 0.000 0.964 63 H CA 0.379 56.564 56.048 0.228 0.000 1.180 63 H CB -0.250 29.767 29.762 0.424 0.000 1.408 63 H HN 0.456 nan 8.280 nan 0.000 0.563 64 G N 0.606 109.565 108.800 0.265 0.000 2.403 64 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 64 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 64 G C 1.431 176.423 174.900 0.153 0.000 1.154 64 G CA 0.315 45.526 45.100 0.184 0.000 0.784 64 G HN 0.322 nan 8.290 nan 0.000 0.538 65 K N -0.097 120.373 120.400 0.117 0.000 2.305 65 K HA 0.103 4.423 4.320 0.000 0.000 0.199 65 K C 2.256 178.921 176.600 0.109 0.000 1.047 65 K CA 0.607 56.949 56.287 0.090 0.000 0.976 65 K CB 0.087 32.616 32.500 0.049 0.000 0.765 65 K HN 0.064 nan 8.250 nan 0.000 0.474 66 K N 1.214 121.677 120.400 0.104 0.000 2.057 66 K HA -0.081 4.240 4.320 0.000 0.000 0.206 66 K C 1.771 178.456 176.600 0.142 0.000 1.050 66 K CA 1.051 57.387 56.287 0.081 0.000 0.935 66 K CB -0.164 32.348 32.500 0.021 0.000 0.715 66 K HN -0.108 nan 8.250 nan 0.000 0.439 67 V N 0.699 120.736 119.914 0.205 0.000 2.283 67 V HA -0.176 3.944 4.120 0.000 0.000 0.243 67 V C 2.180 178.486 176.094 0.354 0.000 1.039 67 V CA 1.590 64.045 62.300 0.259 0.000 1.016 67 V CB -0.489 31.518 31.823 0.308 0.000 0.650 67 V HN 0.308 nan 8.190 nan 0.000 0.449 68 L N 1.166 122.606 121.223 0.361 0.000 2.351 68 L HA -0.098 4.242 4.340 0.000 0.000 0.220 68 L C 2.113 179.249 176.870 0.443 0.000 1.127 68 L CA 2.013 57.118 54.840 0.442 0.000 0.786 68 L CB -0.746 41.444 42.059 0.218 0.000 0.914 68 L HN 0.313 nan 8.230 nan 0.000 0.443 69 G N -1.618 107.354 108.800 0.287 0.000 2.430 69 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 69 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 69 G C 1.553 176.576 174.900 0.205 0.000 1.146 69 G CA 0.447 45.683 45.100 0.226 0.000 0.793 69 G HN 0.532 nan 8.290 nan 0.000 0.537 70 A N 0.062 122.986 122.820 0.172 0.000 2.014 70 A HA 0.281 4.601 4.320 0.000 0.000 0.218 70 A C 2.047 179.752 177.584 0.203 0.000 1.163 70 A CA 0.639 52.708 52.037 0.052 0.000 0.652 70 A CB -0.404 18.607 19.000 0.019 0.000 0.808 70 A HN 0.316 nan 8.150 nan 0.000 0.449 71 F N 0.252 120.385 119.950 0.305 0.000 2.259 71 F HA -0.097 4.430 4.527 0.000 0.000 0.298 71 F C 2.690 178.545 175.800 0.092 0.000 1.088 71 F CA 1.413 59.558 58.000 0.242 0.000 1.358 71 F CB 0.123 39.286 39.000 0.271 0.000 1.040 71 F HN 0.159 nan 8.300 nan 0.000 0.505 72 S N -0.716 115.252 115.700 0.448 0.000 2.387 72 S HA -0.197 4.273 4.470 0.000 0.000 0.226 72 S C 1.542 176.226 174.600 0.138 0.000 1.026 72 S CA 1.184 59.580 58.200 0.327 0.000 0.972 72 S CB -0.327 63.214 63.200 0.568 0.000 0.814 72 S HN 0.286 nan 8.310 nan 0.000 0.477 73 D N 1.015 121.499 120.400 0.140 0.000 2.384 73 D HA -0.006 4.634 4.640 0.000 0.000 0.222 73 D C 1.671 178.044 176.300 0.122 0.000 0.976 73 D CA 0.771 54.812 54.000 0.068 0.000 0.915 73 D CB -0.350 40.422 40.800 -0.047 0.000 0.896 73 D HN 0.442 nan 8.370 nan 0.000 0.523 74 G N -0.468 108.441 108.800 0.182 0.000 2.490 74 G HA2 -0.028 3.932 3.960 0.000 0.000 0.211 74 G HA3 -0.028 3.932 3.960 0.000 0.000 0.211 74 G C 1.496 176.433 174.900 0.062 0.000 1.159 74 G CA -0.205 45.051 45.100 0.260 0.000 0.819 74 G HN 0.315 nan 8.290 nan 0.000 0.539 75 L N 1.040 122.221 121.223 -0.070 0.000 2.675 75 L HA 0.204 4.544 4.340 0.000 0.000 0.238 75 L C 2.306 179.094 176.870 -0.137 0.000 1.155 75 L CA 0.454 55.197 54.840 -0.162 0.000 0.881 75 L CB 0.061 41.911 42.059 -0.348 0.000 1.008 75 L HN 0.320 nan 8.230 nan 0.000 0.443 76 A N -2.271 120.456 122.820 -0.154 0.000 2.469 76 A HA 0.174 4.494 4.320 0.000 0.000 0.245 76 A C 0.806 178.059 177.584 -0.551 0.000 1.221 76 A CA -0.110 51.740 52.037 -0.312 0.000 0.946 76 A CB 0.123 18.913 19.000 -0.349 0.000 1.049 76 A HN 0.378 nan 8.150 nan 0.000 0.529 77 H N -0.577 118.485 119.070 -0.013 0.000 3.038 77 H HA 0.162 4.719 4.556 0.000 0.000 0.238 77 H C 0.927 176.249 175.328 -0.010 0.000 1.246 77 H CA -0.502 55.540 56.048 -0.011 0.000 0.966 77 H CB 0.155 29.914 29.762 -0.005 0.000 2.394 77 H HN 0.160 nan 8.280 nan 0.000 0.633 78 L N 0.752 121.995 121.223 0.033 0.000 2.211 78 L HA -0.199 4.141 4.340 0.000 0.000 0.216 78 L C 1.248 178.096 176.870 -0.037 0.000 1.092 78 L CA 1.857 56.687 54.840 -0.017 0.000 0.767 78 L CB -0.177 41.840 42.059 -0.070 0.000 0.894 78 L HN 0.350 nan 8.230 nan 0.000 0.437 79 D N -1.259 119.130 120.400 -0.018 0.000 2.213 79 D HA -0.092 4.548 4.640 0.000 0.000 0.205 79 D C 0.864 177.152 176.300 -0.020 0.000 0.961 79 D CA 0.656 54.631 54.000 -0.041 0.000 0.853 79 D CB 0.127 40.911 40.800 -0.027 0.000 0.967 79 D HN 0.257 nan 8.370 nan 0.000 0.496 80 N N 0.351 119.064 118.700 0.021 0.000 2.757 80 N HA 0.158 4.898 4.740 0.000 0.000 0.296 80 N C 0.738 176.261 175.510 0.022 0.000 1.874 80 N CA -0.035 53.014 53.050 -0.000 0.000 0.885 80 N CB 0.237 38.709 38.487 -0.026 0.000 1.242 80 N HN -0.103 nan 8.380 nan 0.000 0.488 81 L N -0.113 121.143 121.223 0.056 0.000 2.362 81 L HA -0.039 4.301 4.340 0.000 0.000 0.219 81 L C 2.343 179.268 176.870 0.092 0.000 1.134 81 L CA 0.644 55.573 54.840 0.147 0.000 0.807 81 L CB -0.191 41.899 42.059 0.052 0.000 0.927 81 L HN 0.429 nan 8.230 nan 0.000 0.447 82 K N 0.826 121.217 120.400 -0.016 0.000 2.032 82 K HA -0.236 4.084 4.320 0.000 0.000 0.218 82 K C 1.926 178.451 176.600 -0.125 0.000 1.054 82 K CA 2.061 58.280 56.287 -0.114 0.000 0.941 82 K CB -0.343 32.077 32.500 -0.133 0.000 0.720 82 K HN 0.373 nan 8.250 nan 0.000 0.449 83 G N -1.180 107.562 108.800 -0.097 0.000 2.545 83 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 83 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 83 G C 1.309 176.144 174.900 -0.107 0.000 1.144 83 G CA 0.665 45.703 45.100 -0.103 0.000 0.813 83 G HN 0.338 nan 8.290 nan 0.000 0.531 84 T N 1.373 115.856 114.554 -0.118 0.000 2.685 84 T HA -0.154 4.196 4.350 0.000 0.000 0.268 84 T C 1.405 175.909 174.700 -0.327 0.000 1.034 84 T CA 1.081 63.028 62.100 -0.255 0.000 1.149 84 T CB -0.321 68.412 68.868 -0.225 0.000 0.860 84 T HN 0.247 nan 8.240 nan 0.000 0.449 85 F N 0.635 120.503 119.950 -0.137 0.000 2.639 85 F HA 0.581 5.108 4.527 0.000 0.000 0.300 85 F C 1.813 177.544 175.800 -0.115 0.000 1.109 85 F CA -0.832 57.082 58.000 -0.143 0.000 1.335 85 F CB -0.762 38.123 39.000 -0.191 0.000 1.014 85 F HN 0.088 nan 8.300 nan 0.000 0.537 86 A N 0.717 123.549 122.820 0.021 0.000 1.842 86 A HA -0.265 4.055 4.320 0.000 0.000 0.217 86 A C 2.483 180.075 177.584 0.013 0.000 1.206 86 A CA 2.876 54.925 52.037 0.020 0.000 0.630 86 A CB -1.355 17.636 19.000 -0.016 0.000 0.839 86 A HN 0.406 nan 8.150 nan 0.000 0.447 87 T N -1.483 113.059 114.554 -0.020 0.000 2.720 87 T HA -0.110 4.240 4.350 0.000 0.000 0.268 87 T C 1.813 176.512 174.700 -0.001 0.000 1.037 87 T CA 1.483 63.571 62.100 -0.020 0.000 1.144 87 T CB -0.636 68.210 68.868 -0.037 0.000 0.864 87 T HN 0.247 nan 8.240 nan 0.000 0.444 88 L N 0.944 122.166 121.223 -0.002 0.000 2.261 88 L HA -0.098 4.242 4.340 0.000 0.000 0.216 88 L C 3.023 179.943 176.870 0.082 0.000 1.114 88 L CA 1.252 56.123 54.840 0.052 0.000 0.777 88 L CB -0.458 41.607 42.059 0.011 0.000 0.910 88 L HN 0.441 nan 8.230 nan 0.000 0.440 89 S N -0.371 115.345 115.700 0.026 0.000 2.362 89 S HA -0.150 4.320 4.470 0.000 0.000 0.221 89 S C 1.724 176.322 174.600 -0.003 0.000 1.032 89 S CA 0.921 59.123 58.200 0.003 0.000 0.973 89 S CB 0.005 63.221 63.200 0.027 0.000 0.849 89 S HN 0.450 nan 8.310 nan 0.000 0.465 90 E N 1.082 121.265 120.200 -0.028 0.000 2.153 90 E HA -0.113 4.237 4.350 0.000 0.000 0.194 90 E C 2.066 178.619 176.600 -0.078 0.000 0.988 90 E CA 0.902 57.256 56.400 -0.076 0.000 0.811 90 E CB -0.267 29.398 29.700 -0.059 0.000 0.746 90 E HN 0.437 nan 8.360 nan 0.000 0.466 91 L N 0.680 121.889 121.223 -0.022 0.000 1.961 91 L HA -0.228 4.112 4.340 0.000 0.000 0.210 91 L C 2.119 178.934 176.870 -0.091 0.000 1.072 91 L CA 2.034 56.841 54.840 -0.054 0.000 0.749 91 L CB -0.406 41.645 42.059 -0.013 0.000 0.889 91 L HN 0.205 nan 8.230 nan 0.000 0.432 92 H N -1.228 117.803 119.070 -0.065 0.000 2.423 92 H HA -0.113 4.443 4.556 0.000 0.000 0.297 92 H C 2.283 177.642 175.328 0.053 0.000 1.075 92 H CA 1.862 57.924 56.048 0.023 0.000 1.342 92 H CB -0.238 29.592 29.762 0.113 0.000 1.395 92 H HN 0.442 nan 8.280 nan 0.000 0.530 93 C N -0.253 119.067 119.300 0.034 0.000 2.611 93 C HA 0.019 4.479 4.460 0.000 0.000 0.283 93 C C 2.115 176.871 174.990 -0.390 0.000 1.340 93 C CA 0.284 59.112 59.018 -0.316 0.000 1.716 93 C CB -0.107 27.149 27.740 -0.806 0.000 2.134 93 C HN 0.537 nan 8.230 nan 0.000 0.526 94 D N 0.713 120.910 120.400 -0.339 0.000 2.194 94 D HA -0.040 4.600 4.640 0.000 0.000 0.204 94 D C 2.222 178.238 176.300 -0.475 0.000 0.964 94 D CA 1.062 54.873 54.000 -0.313 0.000 0.846 94 D CB -0.209 40.487 40.800 -0.174 0.000 0.962 94 D HN 0.279 nan 8.370 nan 0.000 0.490 95 K N 0.204 120.365 120.400 -0.398 0.000 2.161 95 K HA 0.231 4.552 4.320 0.000 0.000 0.205 95 K C 2.133 178.521 176.600 -0.352 0.000 1.035 95 K CA 0.180 56.274 56.287 -0.322 0.000 0.970 95 K CB -0.330 32.072 32.500 -0.163 0.000 0.866 95 K HN 0.108 nan 8.250 nan 0.000 0.461 96 L N 0.403 121.467 121.223 -0.265 0.000 2.313 96 L HA 0.006 4.346 4.340 0.000 0.000 0.214 96 L C -0.077 176.821 176.870 0.046 0.000 1.119 96 L CA 0.386 55.157 54.840 -0.115 0.000 0.809 96 L CB -0.430 41.499 42.059 -0.217 0.000 0.933 96 L HN 0.370 nan 8.230 nan 0.000 0.449 97 H N -1.055 118.070 119.070 0.093 0.000 2.770 97 H HA -0.110 4.446 4.556 0.000 0.000 0.309 97 H C -0.102 175.327 175.328 0.167 0.000 1.206 97 H CA 0.133 56.286 56.048 0.175 0.000 1.147 97 H CB -2.068 27.803 29.762 0.183 0.000 1.422 97 H HN 0.061 nan 8.280 nan 0.000 0.420 98 V N 1.010 120.975 119.914 0.085 0.000 2.555 98 V HA -0.014 4.106 4.120 0.000 0.000 0.286 98 V C 1.152 177.184 176.094 -0.103 0.000 1.044 98 V CA -0.031 62.147 62.300 -0.203 0.000 1.026 98 V CB 1.263 32.982 31.823 -0.174 0.000 0.981 98 V HN 0.343 nan 8.190 nan 0.000 0.480 99 D N 6.234 126.539 120.400 -0.157 0.000 2.425 99 D HA 0.143 4.783 4.640 0.000 0.000 0.247 99 D C -1.443 174.434 176.300 -0.705 0.000 1.147 99 D CA -1.062 52.735 54.000 -0.338 0.000 0.879 99 D CB 1.440 42.129 40.800 -0.185 0.000 1.179 99 D HN 0.303 nan 8.370 nan 0.000 0.456 100 P HA -0.231 nan 4.420 nan 0.000 0.218 100 P C 0.923 177.834 177.300 -0.648 0.000 1.150 100 P CA 0.980 63.482 63.100 -0.997 0.000 0.841 100 P CB 0.192 31.536 31.700 -0.594 0.000 0.784 101 E N 0.137 120.093 120.200 -0.408 0.000 2.070 101 E HA -0.219 4.131 4.350 0.000 0.000 0.197 101 E C 1.731 178.234 176.600 -0.161 0.000 1.004 101 E CA 1.612 57.884 56.400 -0.214 0.000 0.805 101 E CB -1.069 28.532 29.700 -0.164 0.000 0.744 101 E HN 0.194 nan 8.360 nan 0.000 0.451 102 N N -0.257 118.329 118.700 -0.190 0.000 2.348 102 N HA -0.149 4.591 4.740 0.000 0.000 0.185 102 N C 1.459 177.024 175.510 0.091 0.000 1.019 102 N CA 0.932 53.967 53.050 -0.026 0.000 0.880 102 N CB -0.312 38.212 38.487 0.063 0.000 0.965 102 N HN 0.222 nan 8.380 nan 0.000 0.437 103 F N 1.636 121.602 119.950 0.026 0.000 2.134 103 F HA -0.041 4.486 4.527 0.000 0.000 0.299 103 F C 2.362 178.189 175.800 0.045 0.000 1.097 103 F CA 0.695 58.704 58.000 0.016 0.000 1.264 103 F CB -0.761 38.214 39.000 -0.042 0.000 1.001 103 F HN -0.040 nan 8.300 nan 0.000 0.479 104 R N -0.130 120.481 120.500 0.184 0.000 2.115 104 R HA -0.062 4.278 4.340 0.000 0.000 0.230 104 R C 2.312 178.670 176.300 0.096 0.000 1.111 104 R CA 0.642 56.816 56.100 0.123 0.000 0.976 104 R CB -0.621 29.716 30.300 0.062 0.000 0.870 104 R HN 0.272 nan 8.270 nan 0.000 0.445 105 L N 0.194 121.445 121.223 0.047 0.000 1.994 105 L HA -0.205 4.135 4.340 0.000 0.000 0.208 105 L C 2.184 179.107 176.870 0.088 0.000 1.071 105 L CA 1.044 55.864 54.840 -0.033 0.000 0.745 105 L CB -0.365 41.587 42.059 -0.177 0.000 0.892 105 L HN 0.227 nan 8.230 nan 0.000 0.431 106 L N 0.049 121.372 121.223 0.166 0.000 2.042 106 L HA -0.120 4.220 4.340 0.000 0.000 0.210 106 L C 2.280 179.281 176.870 0.219 0.000 1.076 106 L CA 2.164 57.138 54.840 0.223 0.000 0.749 106 L CB -1.209 41.026 42.059 0.293 0.000 0.893 106 L HN 0.194 nan 8.230 nan 0.000 0.432 107 G N -0.494 108.454 108.800 0.247 0.000 2.491 107 G HA2 -0.349 3.612 3.960 0.000 0.000 0.218 107 G HA3 -0.349 3.612 3.960 0.000 0.000 0.218 107 G C 1.465 176.427 174.900 0.103 0.000 1.180 107 G CA 0.915 46.143 45.100 0.214 0.000 0.774 107 G HN 0.493 nan 8.290 nan 0.000 0.562 108 N N 0.460 119.229 118.700 0.115 0.000 2.166 108 N HA -0.109 4.631 4.740 0.000 0.000 0.186 108 N C 2.361 177.924 175.510 0.089 0.000 1.019 108 N CA 1.277 54.389 53.050 0.103 0.000 0.856 108 N CB -0.399 38.157 38.487 0.114 0.000 0.993 108 N HN 0.227 nan 8.380 nan 0.000 0.426 109 V N 2.140 122.122 119.914 0.113 0.000 2.343 109 V HA -0.178 3.942 4.120 0.000 0.000 0.247 109 V C 2.473 178.574 176.094 0.012 0.000 1.051 109 V CA 1.093 63.447 62.300 0.090 0.000 1.036 109 V CB -0.594 31.305 31.823 0.126 0.000 0.654 109 V HN 0.288 nan 8.190 nan 0.000 0.451 110 L N -0.026 121.186 121.223 -0.018 0.000 2.042 110 L HA -0.174 4.166 4.340 0.000 0.000 0.210 110 L C 2.394 179.174 176.870 -0.149 0.000 1.076 110 L CA 1.671 56.439 54.840 -0.120 0.000 0.749 110 L CB -0.151 41.742 42.059 -0.276 0.000 0.893 110 L HN 0.211 nan 8.230 nan 0.000 0.432 111 V N -0.996 118.862 119.914 -0.094 0.000 2.626 111 V HA -0.303 3.817 4.120 0.000 0.000 0.252 111 V C 2.511 178.515 176.094 -0.149 0.000 1.067 111 V CA 1.588 63.838 62.300 -0.084 0.000 1.081 111 V CB -0.522 31.360 31.823 0.099 0.000 0.686 111 V HN 0.603 nan 8.190 nan 0.000 0.468 112 C N -0.950 118.309 119.300 -0.069 0.000 2.476 112 C HA -0.056 4.404 4.460 0.000 0.000 0.278 112 C C 2.714 177.658 174.990 -0.076 0.000 1.274 112 C CA 0.539 59.524 59.018 -0.056 0.000 1.713 112 C CB -0.630 27.101 27.740 -0.014 0.000 2.039 112 C HN 0.419 nan 8.230 nan 0.000 0.484 113 V N 1.431 121.304 119.914 -0.068 0.000 2.282 113 V HA -0.276 3.844 4.120 0.000 0.000 0.249 113 V C 2.349 178.392 176.094 -0.086 0.000 1.057 113 V CA 2.046 64.330 62.300 -0.026 0.000 1.032 113 V CB -0.705 31.065 31.823 -0.089 0.000 0.645 113 V HN 0.549 nan 8.190 nan 0.000 0.447 114 L N -0.217 120.855 121.223 -0.251 0.000 1.994 114 L HA -0.149 4.191 4.340 0.000 0.000 0.208 114 L C 2.781 179.372 176.870 -0.464 0.000 1.071 114 L CA 1.673 56.318 54.840 -0.324 0.000 0.745 114 L CB -0.929 40.759 42.059 -0.617 0.000 0.892 114 L HN 0.364 nan 8.230 nan 0.000 0.431 115 A N -0.953 121.349 122.820 -0.864 0.000 1.940 115 A HA -0.302 4.018 4.320 0.000 0.000 0.219 115 A C 2.190 179.744 177.584 -0.050 0.000 1.176 115 A CA 1.932 53.639 52.037 -0.551 0.000 0.631 115 A CB -1.092 17.781 19.000 -0.213 0.000 0.814 115 A HN 0.592 nan 8.150 nan 0.000 0.446 116 H N -1.733 117.268 119.070 -0.113 0.000 2.253 116 H HA -0.243 4.313 4.556 0.000 0.000 0.296 116 H C 2.235 177.566 175.328 0.005 0.000 1.074 116 H CA 2.156 58.191 56.048 -0.021 0.000 1.263 116 H CB -0.131 29.639 29.762 0.013 0.000 1.363 116 H HN 0.609 nan 8.280 nan 0.000 0.489 117 H N -0.206 118.673 119.070 -0.319 0.000 2.274 117 H HA -0.127 4.429 4.556 0.000 0.000 0.296 117 H C 1.939 177.041 175.328 -0.377 0.000 1.061 117 H CA 2.105 57.853 56.048 -0.500 0.000 1.226 117 H CB -0.775 28.620 29.762 -0.611 0.000 1.370 117 H HN 0.313 nan 8.280 nan 0.000 0.507 118 F N 0.904 120.864 119.950 0.017 0.000 2.724 118 F HA 0.002 4.529 4.527 0.000 0.000 0.297 118 F C 2.082 177.929 175.800 0.078 0.000 1.200 118 F CA 0.653 58.688 58.000 0.057 0.000 1.468 118 F CB -1.014 38.074 39.000 0.146 0.000 1.116 118 F HN 0.390 nan 8.300 nan 0.000 0.599 119 G N 1.183 110.079 108.800 0.160 0.000 2.684 119 G HA2 -0.474 3.486 3.960 0.000 0.000 0.358 119 G HA3 -0.474 3.486 3.960 0.000 0.000 0.358 119 G C 1.540 176.568 174.900 0.214 0.000 1.164 119 G CA 1.285 46.472 45.100 0.145 0.000 0.935 119 G HN 0.397 nan 8.290 nan 0.000 0.574 120 K N 0.849 121.351 120.400 0.169 0.000 2.167 120 K HA 0.105 4.425 4.320 0.000 0.000 0.203 120 K C 2.341 179.051 176.600 0.182 0.000 1.052 120 K CA 0.965 57.347 56.287 0.158 0.000 0.956 120 K CB -0.066 32.496 32.500 0.102 0.000 0.735 120 K HN 0.615 nan 8.250 nan 0.000 0.451 121 E N 0.516 120.846 120.200 0.217 0.000 2.455 121 E HA -0.167 4.183 4.350 0.000 0.000 0.202 121 E C -0.342 176.395 176.600 0.228 0.000 1.045 121 E CA 0.395 56.920 56.400 0.207 0.000 0.872 121 E CB 0.063 29.919 29.700 0.260 0.000 0.792 121 E HN 0.125 nan 8.360 nan 0.000 0.542 122 F N 2.305 122.329 119.950 0.124 0.000 2.508 122 F HA 0.135 4.662 4.527 0.000 0.000 0.329 122 F C 0.088 175.938 175.800 0.082 0.000 1.198 122 F CA -0.527 57.532 58.000 0.098 0.000 1.268 122 F CB -0.202 38.880 39.000 0.138 0.000 1.584 122 F HN -0.180 nan 8.300 nan 0.000 0.570 123 T N 1.029 115.532 114.554 -0.084 0.000 2.855 123 T HA 0.122 4.472 4.350 0.000 0.000 0.314 123 T C -1.594 173.008 174.700 -0.164 0.000 1.077 123 T CA -1.236 60.819 62.100 -0.076 0.000 1.095 123 T CB 0.904 69.737 68.868 -0.060 0.000 0.987 123 T HN 0.157 nan 8.240 nan 0.000 0.546 124 P HA -0.045 nan 4.420 nan 0.000 0.215 124 P C -1.456 175.778 177.300 -0.111 0.000 1.157 124 P CA 1.283 64.343 63.100 -0.067 0.000 0.874 124 P CB -1.125 30.563 31.700 -0.019 0.000 0.790 125 P HA -0.159 nan 4.420 nan 0.000 0.214 125 P C 1.697 178.901 177.300 -0.160 0.000 1.163 125 P CA 1.467 64.504 63.100 -0.104 0.000 0.883 125 P CB -0.797 30.855 31.700 -0.081 0.000 0.788 126 V N -1.731 118.044 119.914 -0.232 0.000 2.407 126 V HA -0.283 3.838 4.120 0.000 0.000 0.248 126 V C 2.415 178.290 176.094 -0.364 0.000 1.055 126 V CA 1.934 64.056 62.300 -0.298 0.000 1.049 126 V CB -1.805 29.816 31.823 -0.338 0.000 0.662 126 V HN 0.107 nan 8.190 nan 0.000 0.455 127 Q N 0.769 120.243 119.800 -0.543 0.000 2.084 127 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 127 Q C 2.293 178.275 176.000 -0.031 0.000 0.978 127 Q CA 2.114 57.696 55.803 -0.367 0.000 0.844 127 Q CB -0.324 28.302 28.738 -0.188 0.000 0.898 127 Q HN 0.735 nan 8.270 nan 0.000 0.426 128 A N 0.667 123.445 122.820 -0.069 0.000 1.933 128 A HA -0.083 4.237 4.320 0.000 0.000 0.218 128 A C 2.242 179.807 177.584 -0.031 0.000 1.175 128 A CA 1.585 53.608 52.037 -0.023 0.000 0.628 128 A CB -0.724 18.253 19.000 -0.038 0.000 0.814 128 A HN 0.525 nan 8.150 nan 0.000 0.444 129 A N -1.625 121.139 122.820 -0.094 0.000 1.930 129 A HA -0.051 4.269 4.320 0.000 0.000 0.217 129 A C 2.078 179.563 177.584 -0.165 0.000 1.175 129 A CA 1.517 53.460 52.037 -0.158 0.000 0.627 129 A CB -0.690 18.157 19.000 -0.256 0.000 0.815 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 Y N 0.002 120.284 120.300 -0.031 0.000 2.263 130 Y HA -0.127 4.424 4.550 0.000 0.000 0.292 130 Y C 2.688 178.609 175.900 0.036 0.000 1.130 130 Y CA 1.428 59.540 58.100 0.020 0.000 1.179 130 Y CB -0.158 38.373 38.460 0.119 0.000 0.998 130 Y HN 0.290 nan 8.280 nan 0.000 0.532 131 Q N 0.608 120.524 119.800 0.193 0.000 2.248 131 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 131 Q C 1.880 177.937 176.000 0.094 0.000 0.984 131 Q CA 1.384 57.268 55.803 0.136 0.000 0.875 131 Q CB -0.213 28.585 28.738 0.100 0.000 0.910 131 Q HN 0.539 nan 8.270 nan 0.000 0.433 132 K N -0.281 120.155 120.400 0.061 0.000 2.031 132 K HA -0.036 4.284 4.320 0.000 0.000 0.205 132 K C 2.221 178.846 176.600 0.041 0.000 1.049 132 K CA 1.112 57.422 56.287 0.038 0.000 0.939 132 K CB -0.037 32.468 32.500 0.008 0.000 0.717 132 K HN -0.002 nan 8.250 nan 0.000 0.438 133 V N 2.035 121.971 119.914 0.037 0.000 2.295 133 V HA -0.229 3.891 4.120 0.000 0.000 0.246 133 V C 2.522 178.681 176.094 0.108 0.000 1.049 133 V CA 1.933 64.259 62.300 0.044 0.000 1.024 133 V CB -0.765 31.076 31.823 0.030 0.000 0.648 133 V HN 0.210 nan 8.190 nan 0.000 0.447 134 V N -0.401 119.613 119.914 0.166 0.000 2.407 134 V HA -0.143 3.977 4.120 0.000 0.000 0.248 134 V C 2.559 178.731 176.094 0.129 0.000 1.055 134 V CA 1.818 64.249 62.300 0.219 0.000 1.049 134 V CB -1.567 30.373 31.823 0.195 0.000 0.662 134 V HN 0.394 nan 8.190 nan 0.000 0.455 135 A N 1.269 124.145 122.820 0.093 0.000 1.978 135 A HA 0.013 4.333 4.320 0.000 0.000 0.220 135 A C 2.320 179.925 177.584 0.035 0.000 1.170 135 A CA 2.187 54.262 52.037 0.063 0.000 0.636 135 A CB -1.332 17.700 19.000 0.055 0.000 0.810 135 A HN 0.712 nan 8.150 nan 0.000 0.448 136 G N -0.982 107.826 108.800 0.014 0.000 2.417 136 G HA2 0.040 4.000 3.960 0.000 0.000 0.212 136 G HA3 0.040 4.000 3.960 0.000 0.000 0.212 136 G C 1.472 176.301 174.900 -0.119 0.000 1.187 136 G CA 0.901 45.984 45.100 -0.028 0.000 0.804 136 G HN 0.266 nan 8.290 nan 0.000 0.534 137 V N 1.963 121.760 119.914 -0.195 0.000 2.324 137 V HA -0.216 3.904 4.120 0.000 0.000 0.250 137 V C 3.352 179.172 176.094 -0.457 0.000 1.060 137 V CA 2.209 64.187 62.300 -0.537 0.000 1.042 137 V CB -0.938 30.548 31.823 -0.562 0.000 0.650 137 V HN 0.463 nan 8.190 nan 0.000 0.450 138 A N -0.306 122.419 122.820 -0.159 0.000 1.877 138 A HA -0.301 4.019 4.320 0.000 0.000 0.216 138 A C 2.196 179.825 177.584 0.076 0.000 1.186 138 A CA 2.304 54.343 52.037 0.004 0.000 0.620 138 A CB -0.868 18.205 19.000 0.122 0.000 0.822 138 A HN 0.657 nan 8.150 nan 0.000 0.443 139 N N -0.220 118.515 118.700 0.057 0.000 2.058 139 N HA -0.126 4.614 4.740 0.000 0.000 0.191 139 N C 1.963 177.575 175.510 0.170 0.000 1.037 139 N CA 1.124 54.266 53.050 0.154 0.000 0.848 139 N CB -0.194 38.343 38.487 0.083 0.000 1.021 139 N HN 0.405 nan 8.380 nan 0.000 0.422 140 A N 1.110 123.926 122.820 -0.007 0.000 2.024 140 A HA -0.110 4.210 4.320 0.000 0.000 0.220 140 A C 2.038 179.590 177.584 -0.054 0.000 1.164 140 A CA 0.841 52.854 52.037 -0.040 0.000 0.643 140 A CB -0.499 18.406 19.000 -0.158 0.000 0.806 140 A HN 0.425 nan 8.150 nan 0.000 0.451 141 L N -1.641 119.456 121.223 -0.209 0.000 2.492 141 L HA 0.185 4.525 4.340 0.000 0.000 0.223 141 L C 2.176 179.008 176.870 -0.064 0.000 1.132 141 L CA 0.846 55.508 54.840 -0.296 0.000 0.850 141 L CB -0.013 41.595 42.059 -0.752 0.000 0.966 141 L HN 0.328 nan 8.230 nan 0.000 0.454 142 A N -2.260 120.682 122.820 0.202 0.000 2.348 142 A HA -0.060 4.260 4.320 0.000 0.000 0.224 142 A C 1.662 179.230 177.584 -0.026 0.000 1.227 142 A CA 0.215 52.491 52.037 0.397 0.000 0.885 142 A CB -0.563 18.712 19.000 0.459 0.000 0.933 142 A HN 0.545 nan 8.150 nan 0.000 0.506 143 H N 1.230 120.220 119.070 -0.133 0.000 2.368 143 H HA -0.149 4.407 4.556 0.000 0.000 0.292 143 H C 0.975 176.169 175.328 -0.223 0.000 1.117 143 H CA 2.089 58.014 56.048 -0.206 0.000 1.231 143 H CB 0.158 29.903 29.762 -0.028 0.000 1.359 143 H HN 0.129 nan 8.280 nan 0.000 0.490 144 K N 0.006 120.263 120.400 -0.238 0.000 2.743 144 K HA -0.044 4.276 4.320 0.000 0.000 0.219 144 K C 0.091 176.458 176.600 -0.389 0.000 1.003 144 K CA 0.330 56.424 56.287 -0.323 0.000 1.156 144 K CB -0.236 32.117 32.500 -0.246 0.000 0.932 144 K HN 0.504 nan 8.250 nan 0.000 0.490 145 Y N -1.441 118.677 120.300 -0.304 0.000 2.723 145 Y HA 0.027 4.577 4.550 0.000 0.000 0.272 145 Y C 0.921 176.732 175.900 -0.148 0.000 1.142 145 Y CA -0.250 57.734 58.100 -0.193 0.000 1.217 145 Y CB 0.302 38.671 38.460 -0.151 0.000 1.391 145 Y HN 0.217 nan 8.280 nan 0.000 0.479 146 H N 0.000 119.140 119.070 0.117 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.800 29.762 0.064 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496