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 1a0z_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.056 0.000 1.302 2 H N 3.280 122.324 119.070 -0.043 0.000 3.319 2 H HA 0.394 4.950 4.556 -0.000 0.000 0.213 2 H C -1.269 174.035 175.328 -0.041 0.000 1.782 2 H CA 0.367 56.394 56.048 -0.036 0.000 1.339 2 H CB -0.395 29.351 29.762 -0.027 0.000 1.651 2 H HN 0.268 nan 8.280 nan 0.000 0.622 3 L N 1.796 122.845 121.223 -0.289 0.000 2.329 3 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 3 L C 1.011 177.713 176.870 -0.279 0.000 1.014 3 L CA -1.082 53.613 54.840 -0.242 0.000 0.814 3 L CB 1.790 43.750 42.059 -0.165 0.000 1.257 3 L HN 0.230 nan 8.230 nan 0.000 0.424 4 T N -1.427 112.989 114.554 -0.230 0.000 2.856 4 T HA 0.160 4.510 4.350 -0.000 0.000 0.306 4 T C -1.481 173.141 174.700 -0.130 0.000 1.062 4 T CA -1.263 60.732 62.100 -0.175 0.000 1.083 4 T CB 0.836 69.633 68.868 -0.118 0.000 0.984 4 T HN 0.507 nan 8.240 nan 0.000 0.542 5 P HA -0.099 nan 4.420 nan 0.000 0.219 5 P C 0.890 178.147 177.300 -0.071 0.000 1.146 5 P CA 1.184 64.236 63.100 -0.081 0.000 0.808 5 P CB 0.109 31.771 31.700 -0.064 0.000 0.779 6 E N 0.589 120.749 120.200 -0.067 0.000 2.072 6 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 6 E C 2.105 178.666 176.600 -0.065 0.000 0.985 6 E CA 1.093 57.460 56.400 -0.055 0.000 0.801 6 E CB -0.883 28.789 29.700 -0.047 0.000 0.750 6 E HN 0.423 nan 8.360 nan 0.000 0.452 7 E N 0.713 120.864 120.200 -0.083 0.000 2.106 7 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 7 E C 1.947 178.475 176.600 -0.119 0.000 0.984 7 E CA 0.918 57.258 56.400 -0.099 0.000 0.806 7 E CB -0.054 29.579 29.700 -0.112 0.000 0.750 7 E HN 0.093 nan 8.360 nan 0.000 0.458 8 K N 0.396 120.726 120.400 -0.116 0.000 2.057 8 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 8 K C 2.240 178.782 176.600 -0.097 0.000 1.049 8 K CA 1.532 57.746 56.287 -0.122 0.000 0.931 8 K CB 0.115 32.549 32.500 -0.111 0.000 0.714 8 K HN -0.040 nan 8.250 nan 0.000 0.440 9 S N 0.468 116.127 115.700 -0.069 0.000 2.387 9 S HA -0.061 4.409 4.470 -0.000 0.000 0.226 9 S C 2.105 176.692 174.600 -0.021 0.000 1.026 9 S CA 0.863 59.039 58.200 -0.040 0.000 0.972 9 S CB -0.163 63.018 63.200 -0.032 0.000 0.814 9 S HN 0.397 nan 8.310 nan 0.000 0.477 10 A N 1.700 124.502 122.820 -0.030 0.000 1.908 10 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 10 A C 2.357 179.965 177.584 0.040 0.000 1.181 10 A CA 1.610 53.646 52.037 -0.001 0.000 0.627 10 A CB -1.041 17.947 19.000 -0.019 0.000 0.818 10 A HN 0.336 nan 8.150 nan 0.000 0.445 11 V N -0.551 119.331 119.914 -0.053 0.000 2.261 11 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 11 V C 2.770 178.922 176.094 0.096 0.000 1.047 11 V CA 2.552 64.768 62.300 -0.139 0.000 1.015 11 V CB -1.240 30.326 31.823 -0.429 0.000 0.642 11 V HN 0.605 nan 8.190 nan 0.000 0.446 12 T N 0.222 114.796 114.554 0.033 0.000 2.674 12 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 12 T C 2.069 176.865 174.700 0.159 0.000 1.039 12 T CA 1.715 63.873 62.100 0.096 0.000 1.150 12 T CB -0.502 68.377 68.868 0.018 0.000 0.864 12 T HN 0.569 nan 8.240 nan 0.000 0.427 13 A N 1.042 123.921 122.820 0.098 0.000 1.892 13 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 13 A C 2.273 179.914 177.584 0.096 0.000 1.188 13 A CA 1.664 53.750 52.037 0.081 0.000 0.631 13 A CB -0.936 18.089 19.000 0.043 0.000 0.822 13 A HN 0.439 nan 8.150 nan 0.000 0.447 14 L N -1.513 119.786 121.223 0.128 0.000 2.093 14 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 14 L C 2.335 179.260 176.870 0.092 0.000 1.085 14 L CA 1.567 56.411 54.840 0.006 0.000 0.755 14 L CB -0.384 41.675 42.059 -0.000 0.000 0.904 14 L HN 0.690 nan 8.230 nan 0.000 0.435 15 W N 0.424 121.804 121.300 0.133 0.000 2.342 15 W HA -0.178 4.482 4.660 -0.000 0.000 0.297 15 W C 1.958 178.556 176.519 0.131 0.000 1.213 15 W CA 1.442 58.896 57.345 0.182 0.000 1.251 15 W CB -0.399 29.203 29.460 0.236 0.000 1.136 15 W HN 0.386 nan 8.180 nan 0.000 0.526 16 G N 0.660 109.576 108.800 0.193 0.000 2.462 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 16 G C 1.452 176.373 174.900 0.035 0.000 1.121 16 G CA 0.754 45.914 45.100 0.100 0.000 0.758 16 G HN 0.275 nan 8.290 nan 0.000 0.559 17 K N -0.187 120.241 120.400 0.048 0.000 2.404 17 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 17 K C -0.096 176.587 176.600 0.139 0.000 1.023 17 K CA -0.281 56.083 56.287 0.128 0.000 1.094 17 K CB 1.005 33.659 32.500 0.256 0.000 0.841 17 K HN 0.134 nan 8.250 nan 0.000 0.523 18 V N 2.512 122.368 119.914 -0.096 0.000 2.465 18 V HA 0.052 4.172 4.120 -0.000 0.000 0.279 18 V C 0.189 176.086 176.094 -0.329 0.000 1.045 18 V CA -0.900 61.210 62.300 -0.317 0.000 0.938 18 V CB 1.240 32.568 31.823 -0.824 0.000 0.986 18 V HN 0.213 nan 8.190 nan 0.000 0.467 19 N N 4.376 122.893 118.700 -0.305 0.000 2.602 19 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 19 N C 0.855 176.227 175.510 -0.231 0.000 1.084 19 N CA 0.059 52.979 53.050 -0.216 0.000 0.952 19 N CB 1.302 39.687 38.487 -0.171 0.000 1.244 19 N HN 0.427 nan 8.380 nan 0.000 0.512 20 V N 2.748 122.551 119.914 -0.186 0.000 2.380 20 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 20 V C 1.416 177.471 176.094 -0.065 0.000 1.063 20 V CA 1.775 64.014 62.300 -0.101 0.000 1.055 20 V CB -0.303 31.539 31.823 0.032 0.000 0.657 20 V HN 0.556 nan 8.190 nan 0.000 0.455 21 D N 0.093 120.457 120.400 -0.060 0.000 2.120 21 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 21 D C 2.178 178.435 176.300 -0.071 0.000 0.994 21 D CA 1.801 55.773 54.000 -0.047 0.000 0.838 21 D CB -0.436 40.341 40.800 -0.039 0.000 0.976 21 D HN 0.589 nan 8.370 nan 0.000 0.447 22 E N 0.256 120.396 120.200 -0.099 0.000 2.058 22 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 22 E C 2.303 178.821 176.600 -0.137 0.000 0.997 22 E CA 0.915 57.248 56.400 -0.112 0.000 0.801 22 E CB -0.110 29.512 29.700 -0.131 0.000 0.746 22 E HN 0.084 nan 8.360 nan 0.000 0.450 23 V N 1.059 120.858 119.914 -0.192 0.000 2.358 23 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 23 V C 2.371 178.392 176.094 -0.121 0.000 1.047 23 V CA 1.896 64.072 62.300 -0.206 0.000 1.035 23 V CB -1.013 30.619 31.823 -0.318 0.000 0.658 23 V HN 0.428 nan 8.190 nan 0.000 0.452 24 G N 0.371 109.123 108.800 -0.080 0.000 2.446 24 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 24 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 24 G C 1.647 176.521 174.900 -0.043 0.000 1.168 24 G CA 1.004 46.079 45.100 -0.042 0.000 0.771 24 G HN 0.577 nan 8.290 nan 0.000 0.551 25 G N 0.385 109.159 108.800 -0.044 0.000 2.422 25 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 25 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 25 G C 1.639 176.514 174.900 -0.042 0.000 1.146 25 G CA 1.378 46.456 45.100 -0.036 0.000 0.769 25 G HN 0.489 nan 8.290 nan 0.000 0.547 26 E N 0.980 121.147 120.200 -0.056 0.000 2.047 26 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 26 E C 2.729 179.298 176.600 -0.052 0.000 0.987 26 E CA 1.431 57.798 56.400 -0.054 0.000 0.799 26 E CB -0.591 29.070 29.700 -0.065 0.000 0.752 26 E HN 0.252 nan 8.360 nan 0.000 0.449 27 A N 0.442 123.227 122.820 -0.059 0.000 1.858 27 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 27 A C 2.237 179.805 177.584 -0.027 0.000 1.190 27 A CA 1.610 53.617 52.037 -0.049 0.000 0.617 27 A CB -0.901 18.059 19.000 -0.066 0.000 0.827 27 A HN 0.377 nan 8.150 nan 0.000 0.443 28 L N -0.013 121.196 121.223 -0.024 0.000 2.141 28 L HA 0.040 4.379 4.340 -0.000 0.000 0.209 28 L C 2.342 179.191 176.870 -0.036 0.000 1.094 28 L CA 2.087 56.919 54.840 -0.013 0.000 0.763 28 L CB -0.839 41.220 42.059 -0.000 0.000 0.908 28 L HN 0.305 nan 8.230 nan 0.000 0.437 29 G N -1.005 107.772 108.800 -0.039 0.000 2.402 29 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.216 29 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.216 29 G C 1.766 176.637 174.900 -0.048 0.000 1.162 29 G CA 0.513 45.586 45.100 -0.044 0.000 0.777 29 G HN 0.341 nan 8.290 nan 0.000 0.539 30 R N -0.646 119.825 120.500 -0.049 0.000 2.115 30 R HA 0.050 4.389 4.340 -0.000 0.000 0.230 30 R C 2.451 178.717 176.300 -0.056 0.000 1.111 30 R CA 0.821 56.883 56.100 -0.064 0.000 0.976 30 R CB -0.378 29.883 30.300 -0.065 0.000 0.870 30 R HN 0.376 nan 8.270 nan 0.000 0.445 31 L N 1.130 122.350 121.223 -0.005 0.000 2.017 31 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 31 L C 1.895 178.765 176.870 0.001 0.000 1.073 31 L CA 1.699 56.576 54.840 0.060 0.000 0.745 31 L CB -0.287 41.820 42.059 0.081 0.000 0.894 31 L HN 0.122 nan 8.230 nan 0.000 0.432 32 L N -1.712 119.498 121.223 -0.021 0.000 2.131 32 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 32 L C 2.331 179.159 176.870 -0.071 0.000 1.092 32 L CA 0.774 55.595 54.840 -0.031 0.000 0.759 32 L CB -0.662 41.380 42.059 -0.028 0.000 0.903 32 L HN 0.168 nan 8.230 nan 0.000 0.435 33 V N -1.038 118.819 119.914 -0.095 0.000 2.379 33 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 33 V C 2.278 178.254 176.094 -0.197 0.000 1.035 33 V CA 1.033 63.263 62.300 -0.116 0.000 1.035 33 V CB 0.364 32.128 31.823 -0.099 0.000 0.673 33 V HN 0.157 nan 8.190 nan 0.000 0.457 34 V N -1.465 118.260 119.914 -0.316 0.000 2.488 34 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 34 V C 0.656 176.253 176.094 -0.829 0.000 1.046 34 V CA 1.195 63.145 62.300 -0.585 0.000 1.053 34 V CB -0.529 30.840 31.823 -0.756 0.000 0.679 34 V HN 0.599 nan 8.190 nan 0.000 0.458 35 Y N 0.187 120.247 120.300 -0.400 0.000 2.748 35 Y HA 0.402 4.951 4.550 -0.000 0.000 0.359 35 Y C -1.767 173.645 175.900 -0.812 0.000 1.030 35 Y CA -3.041 54.477 58.100 -0.971 0.000 1.169 35 Y CB 0.482 38.290 38.460 -1.087 0.000 1.127 35 Y HN 0.123 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.219 36 P C 1.246 178.576 177.300 0.051 0.000 1.146 36 P CA 1.561 64.626 63.100 -0.059 0.000 0.808 36 P CB -0.048 31.678 31.700 0.043 0.000 0.779 37 W N 1.029 122.381 121.300 0.087 0.000 2.392 37 W HA -0.125 4.534 4.660 -0.000 0.000 0.279 37 W C 1.703 178.244 176.519 0.037 0.000 1.225 37 W CA 1.560 58.928 57.345 0.038 0.000 1.233 37 W CB -2.560 26.917 29.460 0.029 0.000 1.122 37 W HN -0.031 nan 8.180 nan 0.000 0.561 38 T N -1.385 113.120 114.554 -0.083 0.000 3.007 38 T HA -0.191 4.159 4.350 -0.000 0.000 0.270 38 T C 1.526 176.371 174.700 0.241 0.000 1.107 38 T CA 1.530 63.702 62.100 0.120 0.000 1.118 38 T CB -0.569 68.352 68.868 0.088 0.000 0.889 38 T HN 0.481 nan 8.240 nan 0.000 0.506 39 Q N 0.988 120.877 119.800 0.148 0.000 2.364 39 Q HA -0.085 4.255 4.340 -0.000 0.000 0.209 39 Q C 2.516 178.545 176.000 0.047 0.000 0.977 39 Q CA 1.046 56.962 55.803 0.189 0.000 0.885 39 Q CB -0.307 28.494 28.738 0.106 0.000 0.941 39 Q HN 0.772 nan 8.270 nan 0.000 0.464 40 R N -0.070 120.343 120.500 -0.145 0.000 2.211 40 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 40 R C 0.836 176.798 176.300 -0.563 0.000 1.144 40 R CA 1.471 57.340 56.100 -0.386 0.000 0.992 40 R CB -0.366 29.610 30.300 -0.540 0.000 0.869 40 R HN 0.202 nan 8.270 nan 0.000 0.462 41 F N -0.473 119.257 119.950 -0.367 0.000 2.765 41 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 41 F C 0.341 175.546 175.800 -0.992 0.000 1.111 41 F CA -0.133 57.426 58.000 -0.734 0.000 1.359 41 F CB 0.389 38.755 39.000 -1.057 0.000 1.097 41 F HN -0.112 nan 8.300 nan 0.000 0.577 42 F N -0.299 119.548 119.950 -0.171 0.000 2.835 42 F HA 0.249 4.776 4.527 -0.000 0.000 0.342 42 F C 1.410 177.080 175.800 -0.216 0.000 1.202 42 F CA -0.862 56.859 58.000 -0.464 0.000 1.240 42 F CB -0.439 38.146 39.000 -0.692 0.000 1.005 42 F HN -0.092 nan 8.300 nan 0.000 0.507 43 E N 0.014 120.211 120.200 -0.006 0.000 2.160 43 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 43 E C 2.078 178.746 176.600 0.112 0.000 0.991 43 E CA 1.683 58.111 56.400 0.047 0.000 0.810 43 E CB -0.352 29.354 29.700 0.009 0.000 0.742 43 E HN 0.450 nan 8.360 nan 0.000 0.466 44 S N 0.235 116.017 115.700 0.137 0.000 2.603 44 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 44 S C 1.381 176.234 174.600 0.423 0.000 0.972 44 S CA 0.086 58.425 58.200 0.231 0.000 0.935 44 S CB -0.333 62.994 63.200 0.211 0.000 0.769 44 S HN 0.036 nan 8.310 nan 0.000 0.536 45 F N 2.531 122.548 119.950 0.111 0.000 2.780 45 F HA 0.414 4.941 4.527 -0.000 0.000 0.299 45 F C 1.900 177.730 175.800 0.051 0.000 1.146 45 F CA -0.449 57.599 58.000 0.081 0.000 1.428 45 F CB -0.724 38.323 39.000 0.079 0.000 1.115 45 F HN 0.505 nan 8.300 nan 0.000 0.583 46 G N 0.215 109.154 108.800 0.231 0.000 2.508 46 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.220 46 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.220 46 G C -0.837 174.133 174.900 0.117 0.000 1.287 46 G CA -0.463 44.715 45.100 0.131 0.000 0.916 46 G HN 0.194 nan 8.290 nan 0.000 0.574 47 D N 0.649 121.097 120.400 0.080 0.000 2.382 47 D HA 0.451 5.091 4.640 -0.000 0.000 0.259 47 D C 1.240 177.577 176.300 0.062 0.000 1.224 47 D CA 0.288 54.324 54.000 0.061 0.000 0.894 47 D CB 0.108 40.932 40.800 0.040 0.000 1.127 47 D HN 0.512 nan 8.370 nan 0.000 0.487 48 L N 3.093 124.351 121.223 0.059 0.000 3.358 48 L HA 0.109 4.449 4.340 -0.000 0.000 0.301 48 L C 1.805 178.695 176.870 0.033 0.000 1.276 48 L CA -0.204 54.665 54.840 0.049 0.000 1.028 48 L CB 0.164 42.264 42.059 0.069 0.000 1.421 48 L HN 0.401 nan 8.230 nan 0.000 0.604 49 S N -0.960 114.757 115.700 0.029 0.000 2.402 49 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 49 S C 1.050 175.657 174.600 0.012 0.000 1.021 49 S CA 1.037 59.250 58.200 0.021 0.000 0.974 49 S CB -0.416 62.796 63.200 0.020 0.000 0.800 49 S HN 0.501 nan 8.310 nan 0.000 0.484 50 T N -3.342 111.216 114.554 0.008 0.000 2.901 50 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 50 T C -2.695 172.000 174.700 -0.008 0.000 1.084 50 T CA -1.913 60.186 62.100 -0.001 0.000 1.008 50 T CB 1.527 70.394 68.868 -0.002 0.000 1.170 50 T HN -0.226 nan 8.240 nan 0.000 0.509 51 P HA -0.131 nan 4.420 nan 0.000 0.216 51 P C 1.099 178.386 177.300 -0.021 0.000 1.157 51 P CA 1.284 64.368 63.100 -0.027 0.000 0.880 51 P CB 0.002 31.682 31.700 -0.033 0.000 0.791 52 D N -0.784 119.606 120.400 -0.016 0.000 2.117 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 52 D C 1.970 178.265 176.300 -0.008 0.000 0.987 52 D CA 1.664 55.656 54.000 -0.013 0.000 0.829 52 D CB -0.658 40.136 40.800 -0.011 0.000 0.961 52 D HN 0.100 nan 8.370 nan 0.000 0.460 53 A N 0.836 123.654 122.820 -0.002 0.000 1.930 53 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 53 A C 2.564 180.153 177.584 0.008 0.000 1.175 53 A CA 0.991 53.032 52.037 0.005 0.000 0.627 53 A CB -0.571 18.436 19.000 0.012 0.000 0.815 53 A HN 0.129 nan 8.150 nan 0.000 0.443 54 V N -0.017 119.899 119.914 0.003 0.000 2.283 54 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 54 V C 2.651 178.740 176.094 -0.007 0.000 1.039 54 V CA 1.901 64.202 62.300 0.002 0.000 1.016 54 V CB -0.658 31.159 31.823 -0.010 0.000 0.650 54 V HN 0.493 nan 8.190 nan 0.000 0.449 55 M N 0.651 120.242 119.600 -0.016 0.000 2.202 55 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 55 M C 2.037 178.326 176.300 -0.018 0.000 1.063 55 M CA 2.024 57.311 55.300 -0.021 0.000 1.097 55 M CB -1.564 31.021 32.600 -0.026 0.000 1.382 55 M HN 0.464 nan 8.290 nan 0.000 0.413 56 G N -0.150 108.642 108.800 -0.014 0.000 3.088 56 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 56 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 56 G C 0.515 175.406 174.900 -0.014 0.000 1.159 56 G CA -0.277 44.815 45.100 -0.015 0.000 0.760 56 G HN 0.368 nan 8.290 nan 0.000 0.550 57 N N 1.587 120.282 118.700 -0.009 0.000 2.431 57 N HA 0.101 4.840 4.740 -0.000 0.000 0.265 57 N C -1.150 174.339 175.510 -0.035 0.000 1.184 57 N CA -1.609 51.435 53.050 -0.009 0.000 0.943 57 N CB 2.181 40.682 38.487 0.023 0.000 1.080 57 N HN -0.022 nan 8.380 nan 0.000 0.477 58 P HA -0.087 nan 4.420 nan 0.000 0.219 58 P C 0.716 177.938 177.300 -0.130 0.000 1.150 58 P CA 1.224 64.280 63.100 -0.073 0.000 0.814 58 P CB 0.550 32.212 31.700 -0.062 0.000 0.787 59 K N -0.324 119.944 120.400 -0.220 0.000 2.097 59 K HA -0.037 4.282 4.320 -0.000 0.000 0.205 59 K C 2.130 178.498 176.600 -0.386 0.000 1.050 59 K CA 0.795 56.777 56.287 -0.508 0.000 0.938 59 K CB -0.778 31.136 32.500 -0.978 0.000 0.718 59 K HN -0.099 nan 8.250 nan 0.000 0.442 60 V N 2.051 121.896 119.914 -0.114 0.000 2.287 60 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 60 V C 2.031 178.143 176.094 0.030 0.000 1.053 60 V CA 1.749 64.087 62.300 0.063 0.000 1.027 60 V CB -0.340 31.509 31.823 0.043 0.000 0.646 60 V HN 0.310 nan 8.190 nan 0.000 0.447 61 K N 0.297 120.686 120.400 -0.018 0.000 2.057 61 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 61 K C 2.276 178.871 176.600 -0.008 0.000 1.049 61 K CA 1.608 57.884 56.287 -0.018 0.000 0.931 61 K CB -0.517 31.964 32.500 -0.031 0.000 0.714 61 K HN 0.483 nan 8.250 nan 0.000 0.440 62 A N 1.168 123.976 122.820 -0.021 0.000 1.930 62 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 62 A C 2.031 179.653 177.584 0.063 0.000 1.175 62 A CA 1.657 53.693 52.037 -0.002 0.000 0.627 62 A CB -0.677 18.299 19.000 -0.041 0.000 0.815 62 A HN 0.364 nan 8.150 nan 0.000 0.443 63 H N -0.301 118.773 119.070 0.007 0.000 2.389 63 H HA 0.018 4.573 4.556 -0.000 0.000 0.299 63 H C 2.156 177.555 175.328 0.118 0.000 1.081 63 H CA 1.645 57.770 56.048 0.128 0.000 1.345 63 H CB -0.509 29.448 29.762 0.324 0.000 1.393 63 H HN 0.338 nan 8.280 nan 0.000 0.520 64 G N 0.259 109.067 108.800 0.013 0.000 2.432 64 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 64 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 64 G C 1.712 176.590 174.900 -0.037 0.000 1.135 64 G CA 0.794 45.871 45.100 -0.039 0.000 0.767 64 G HN 0.437 nan 8.290 nan 0.000 0.550 65 K N 0.235 120.626 120.400 -0.015 0.000 2.097 65 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 65 K C 2.428 179.043 176.600 0.025 0.000 1.050 65 K CA 1.302 57.593 56.287 0.008 0.000 0.938 65 K CB -0.123 32.383 32.500 0.010 0.000 0.718 65 K HN 0.208 nan 8.250 nan 0.000 0.442 66 K N 0.063 120.461 120.400 -0.005 0.000 2.001 66 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 66 K C 1.929 178.540 176.600 0.018 0.000 1.048 66 K CA 1.388 57.683 56.287 0.013 0.000 0.932 66 K CB -0.101 32.398 32.500 -0.001 0.000 0.715 66 K HN -0.060 nan 8.250 nan 0.000 0.437 67 V N 1.081 120.943 119.914 -0.088 0.000 2.231 67 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 67 V C 2.186 178.357 176.094 0.129 0.000 1.054 67 V CA 1.795 64.090 62.300 -0.009 0.000 1.015 67 V CB -0.415 31.348 31.823 -0.100 0.000 0.638 67 V HN 0.295 nan 8.190 nan 0.000 0.444 68 L N 0.730 122.027 121.223 0.123 0.000 2.191 68 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 68 L C 2.302 179.376 176.870 0.339 0.000 1.103 68 L CA 1.984 56.974 54.840 0.249 0.000 0.769 68 L CB -1.077 41.084 42.059 0.169 0.000 0.908 68 L HN 0.343 nan 8.230 nan 0.000 0.438 69 G N -1.536 107.399 108.800 0.224 0.000 2.408 69 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 69 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 69 G C 1.625 176.654 174.900 0.215 0.000 1.150 69 G CA 0.639 45.865 45.100 0.210 0.000 0.776 69 G HN 0.514 nan 8.290 nan 0.000 0.542 70 A N 0.297 123.247 122.820 0.216 0.000 1.929 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 70 A C 2.126 179.896 177.584 0.309 0.000 1.176 70 A CA 1.327 53.497 52.037 0.222 0.000 0.628 70 A CB -0.513 18.629 19.000 0.236 0.000 0.816 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 F N 1.492 121.563 119.950 0.202 0.000 2.095 71 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 71 F C 2.583 178.408 175.800 0.041 0.000 1.104 71 F CA 2.031 60.123 58.000 0.153 0.000 1.232 71 F CB -0.331 38.719 39.000 0.083 0.000 0.987 71 F HN 0.209 nan 8.300 nan 0.000 0.475 72 S N 0.307 116.174 115.700 0.278 0.000 2.359 72 S HA -0.234 4.235 4.470 -0.000 0.000 0.224 72 S C 1.607 176.195 174.600 -0.020 0.000 1.035 72 S CA 1.530 59.821 58.200 0.150 0.000 1.018 72 S CB -0.588 62.912 63.200 0.500 0.000 0.876 72 S HN 0.461 nan 8.310 nan 0.000 0.448 73 D N 1.215 121.633 120.400 0.031 0.000 2.133 73 D HA -0.081 4.559 4.640 -0.000 0.000 0.195 73 D C 2.135 178.388 176.300 -0.080 0.000 0.997 73 D CA 1.358 55.349 54.000 -0.016 0.000 0.840 73 D CB -0.888 39.900 40.800 -0.019 0.000 0.947 73 D HN 0.491 nan 8.370 nan 0.000 0.452 74 G N 0.325 109.017 108.800 -0.180 0.000 2.448 74 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 74 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 74 G C 1.525 176.303 174.900 -0.202 0.000 1.127 74 G CA 0.142 45.107 45.100 -0.224 0.000 0.766 74 G HN 0.182 nan 8.290 nan 0.000 0.552 75 L N 0.913 121.940 121.223 -0.327 0.000 2.362 75 L HA 0.212 4.552 4.340 -0.000 0.000 0.219 75 L C 2.906 179.619 176.870 -0.262 0.000 1.134 75 L CA 1.192 55.809 54.840 -0.371 0.000 0.807 75 L CB -0.338 41.393 42.059 -0.547 0.000 0.927 75 L HN 0.264 nan 8.230 nan 0.000 0.447 76 A N -2.184 120.483 122.820 -0.254 0.000 2.208 76 A HA -0.021 4.299 4.320 -0.000 0.000 0.209 76 A C 0.470 177.693 177.584 -0.603 0.000 1.161 76 A CA 0.449 52.258 52.037 -0.380 0.000 0.782 76 A CB -0.700 18.074 19.000 -0.377 0.000 0.816 76 A HN 0.569 nan 8.150 nan 0.000 0.477 77 H N -1.031 117.946 119.070 -0.155 0.000 2.674 77 H HA 0.364 4.920 4.556 -0.000 0.000 0.235 77 H C 0.799 176.046 175.328 -0.135 0.000 1.330 77 H CA -0.447 55.516 56.048 -0.141 0.000 1.052 77 H CB 0.087 29.750 29.762 -0.164 0.000 1.954 77 H HN 0.192 nan 8.280 nan 0.000 0.566 78 L N -0.077 121.098 121.223 -0.080 0.000 2.263 78 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 78 L C 1.241 178.081 176.870 -0.050 0.000 1.111 78 L CA 1.236 56.024 54.840 -0.087 0.000 0.773 78 L CB 0.035 42.017 42.059 -0.128 0.000 0.906 78 L HN 0.519 nan 8.230 nan 0.000 0.439 79 D N -0.586 119.795 120.400 -0.032 0.000 2.234 79 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 79 D C 0.783 177.074 176.300 -0.015 0.000 0.962 79 D CA 0.909 54.896 54.000 -0.022 0.000 0.855 79 D CB 0.022 40.809 40.800 -0.022 0.000 0.951 79 D HN 0.162 nan 8.370 nan 0.000 0.500 80 N N 0.350 119.047 118.700 -0.006 0.000 2.765 80 N HA 0.164 4.903 4.740 -0.000 0.000 0.277 80 N C 0.887 176.367 175.510 -0.051 0.000 1.750 80 N CA -0.064 52.964 53.050 -0.037 0.000 0.827 80 N CB 0.251 38.703 38.487 -0.058 0.000 1.200 80 N HN -0.087 nan 8.380 nan 0.000 0.494 81 L N 0.270 121.490 121.223 -0.004 0.000 2.027 81 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 81 L C 2.212 179.149 176.870 0.112 0.000 1.074 81 L CA 0.979 55.877 54.840 0.098 0.000 0.745 81 L CB -0.180 41.959 42.059 0.132 0.000 0.898 81 L HN 0.392 nan 8.230 nan 0.000 0.433 82 K N 0.111 120.519 120.400 0.013 0.000 2.034 82 K HA -0.217 4.103 4.320 -0.000 0.000 0.214 82 K C 2.049 178.639 176.600 -0.016 0.000 1.051 82 K CA 1.723 57.987 56.287 -0.037 0.000 0.931 82 K CB -0.516 31.884 32.500 -0.167 0.000 0.715 82 K HN 0.438 nan 8.250 nan 0.000 0.446 83 G N -0.188 108.572 108.800 -0.065 0.000 2.433 83 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.216 83 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.216 83 G C 1.443 176.248 174.900 -0.159 0.000 1.186 83 G CA 1.371 46.413 45.100 -0.097 0.000 0.779 83 G HN 0.273 nan 8.290 nan 0.000 0.543 84 T N 0.676 115.066 114.554 -0.273 0.000 2.881 84 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 84 T C 1.421 175.819 174.700 -0.503 0.000 1.068 84 T CA 0.810 62.614 62.100 -0.493 0.000 1.131 84 T CB -0.222 68.208 68.868 -0.731 0.000 0.871 84 T HN 0.245 nan 8.240 nan 0.000 0.479 85 F N 0.141 120.038 119.950 -0.088 0.000 2.661 85 F HA 0.559 5.086 4.527 -0.000 0.000 0.306 85 F C 1.920 177.711 175.800 -0.015 0.000 1.094 85 F CA -0.894 57.069 58.000 -0.063 0.000 1.254 85 F CB -0.416 38.523 39.000 -0.102 0.000 1.040 85 F HN 0.050 nan 8.300 nan 0.000 0.562 86 A N 0.135 123.027 122.820 0.120 0.000 1.865 86 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 86 A C 2.295 179.945 177.584 0.110 0.000 1.191 86 A CA 2.608 54.715 52.037 0.117 0.000 0.623 86 A CB -1.137 17.905 19.000 0.070 0.000 0.826 86 A HN 0.303 nan 8.150 nan 0.000 0.444 87 T N 0.408 115.007 114.554 0.075 0.000 2.708 87 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 87 T C 1.818 176.586 174.700 0.114 0.000 1.037 87 T CA 1.429 63.570 62.100 0.069 0.000 1.146 87 T CB -0.384 68.505 68.868 0.035 0.000 0.865 87 T HN 0.331 nan 8.240 nan 0.000 0.435 88 L N 0.837 122.160 121.223 0.167 0.000 2.131 88 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 88 L C 2.872 179.939 176.870 0.327 0.000 1.092 88 L CA 0.900 55.905 54.840 0.275 0.000 0.759 88 L CB -0.465 41.782 42.059 0.313 0.000 0.903 88 L HN 0.300 nan 8.230 nan 0.000 0.435 89 S N -0.239 115.596 115.700 0.225 0.000 2.355 89 S HA -0.203 4.266 4.470 -0.000 0.000 0.222 89 S C 1.813 176.511 174.600 0.163 0.000 1.031 89 S CA 1.368 59.716 58.200 0.246 0.000 0.993 89 S CB -0.053 63.294 63.200 0.246 0.000 0.859 89 S HN 0.427 nan 8.310 nan 0.000 0.453 90 E N 0.298 120.558 120.200 0.099 0.000 2.077 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 90 E C 2.077 178.661 176.600 -0.026 0.000 0.989 90 E CA 1.321 57.732 56.400 0.019 0.000 0.800 90 E CB -0.293 29.426 29.700 0.032 0.000 0.746 90 E HN 0.432 nan 8.360 nan 0.000 0.452 91 L N 0.598 121.833 121.223 0.019 0.000 2.017 91 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 91 L C 1.936 178.725 176.870 -0.135 0.000 1.073 91 L CA 2.064 56.872 54.840 -0.054 0.000 0.745 91 L CB -0.554 41.486 42.059 -0.031 0.000 0.894 91 L HN 0.084 nan 8.230 nan 0.000 0.432 92 H N -1.926 117.147 119.070 0.005 0.000 2.387 92 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 92 H C 2.353 177.630 175.328 -0.086 0.000 1.090 92 H CA 1.873 57.968 56.048 0.079 0.000 1.332 92 H CB -0.419 29.572 29.762 0.382 0.000 1.386 92 H HN 0.589 nan 8.280 nan 0.000 0.516 93 C N 0.333 119.438 119.300 -0.326 0.000 2.675 93 C HA -0.088 4.372 4.460 -0.000 0.000 0.285 93 C C 2.328 177.079 174.990 -0.398 0.000 1.282 93 C CA 0.956 59.524 59.018 -0.750 0.000 1.708 93 C CB -0.496 26.473 27.740 -1.284 0.000 2.134 93 C HN 0.535 nan 8.230 nan 0.000 0.494 94 D N 0.581 120.806 120.400 -0.292 0.000 2.117 94 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 94 D C 2.239 178.344 176.300 -0.325 0.000 0.987 94 D CA 1.282 55.167 54.000 -0.192 0.000 0.829 94 D CB -0.287 40.485 40.800 -0.046 0.000 0.961 94 D HN 0.559 nan 8.370 nan 0.000 0.460 95 K N -0.113 120.081 120.400 -0.345 0.000 2.214 95 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 95 K C 2.288 178.601 176.600 -0.480 0.000 1.049 95 K CA 0.155 56.237 56.287 -0.342 0.000 0.978 95 K CB 0.004 32.399 32.500 -0.174 0.000 0.842 95 K HN 0.193 nan 8.250 nan 0.000 0.474 96 L N 0.331 121.308 121.223 -0.410 0.000 2.416 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.216 96 L C -0.204 176.566 176.870 -0.168 0.000 1.098 96 L CA 0.106 54.791 54.840 -0.259 0.000 0.840 96 L CB -0.572 41.352 42.059 -0.226 0.000 0.981 96 L HN 0.301 nan 8.230 nan 0.000 0.462 97 H N -0.704 118.382 119.070 0.027 0.000 2.756 97 H HA -0.098 4.458 4.556 -0.000 0.000 0.315 97 H C -0.346 175.085 175.328 0.171 0.000 1.210 97 H CA 0.104 56.203 56.048 0.085 0.000 1.150 97 H CB -2.114 27.698 29.762 0.083 0.000 1.463 97 H HN 0.076 nan 8.280 nan 0.000 0.427 98 V N 1.542 121.551 119.914 0.158 0.000 2.406 98 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 98 V C 1.012 177.100 176.094 -0.009 0.000 1.043 98 V CA -0.512 61.726 62.300 -0.102 0.000 0.915 98 V CB 1.764 33.379 31.823 -0.346 0.000 0.988 98 V HN 0.313 nan 8.190 nan 0.000 0.466 99 D N 8.052 128.468 120.400 0.027 0.000 2.450 99 D HA 0.089 4.729 4.640 -0.000 0.000 0.247 99 D C -1.463 174.572 176.300 -0.442 0.000 1.162 99 D CA -1.752 52.198 54.000 -0.084 0.000 0.879 99 D CB 1.785 42.605 40.800 0.033 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.122 nan 4.420 nan 0.000 0.228 100 P C 0.912 177.904 177.300 -0.514 0.000 1.151 100 P CA 0.619 63.216 63.100 -0.840 0.000 0.770 100 P CB 0.323 31.668 31.700 -0.592 0.000 0.786 101 E N 0.601 120.614 120.200 -0.312 0.000 2.153 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 101 E C 1.784 178.281 176.600 -0.172 0.000 0.988 101 E CA 1.192 57.496 56.400 -0.161 0.000 0.811 101 E CB -0.997 28.660 29.700 -0.072 0.000 0.746 101 E HN 0.127 nan 8.360 nan 0.000 0.466 102 N N -0.253 118.284 118.700 -0.271 0.000 2.205 102 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 102 N C 1.392 176.808 175.510 -0.155 0.000 1.015 102 N CA 1.157 54.075 53.050 -0.220 0.000 0.862 102 N CB -0.324 37.981 38.487 -0.304 0.000 0.986 102 N HN 0.248 nan 8.380 nan 0.000 0.429 103 F N 1.336 121.230 119.950 -0.093 0.000 2.234 103 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 103 F C 2.447 178.203 175.800 -0.073 0.000 1.087 103 F CA 0.538 58.477 58.000 -0.101 0.000 1.340 103 F CB -0.598 38.312 39.000 -0.150 0.000 1.031 103 F HN -0.078 nan 8.300 nan 0.000 0.500 104 R N 0.101 120.644 120.500 0.072 0.000 2.073 104 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 104 R C 2.257 178.552 176.300 -0.010 0.000 1.120 104 R CA 0.861 56.980 56.100 0.031 0.000 0.967 104 R CB -0.574 29.725 30.300 -0.000 0.000 0.862 104 R HN 0.247 nan 8.270 nan 0.000 0.436 105 L N 0.177 121.352 121.223 -0.080 0.000 2.012 105 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 105 L C 2.267 179.106 176.870 -0.052 0.000 1.073 105 L CA 0.892 55.620 54.840 -0.187 0.000 0.748 105 L CB -0.538 41.279 42.059 -0.404 0.000 0.891 105 L HN 0.216 nan 8.230 nan 0.000 0.431 106 L N 0.406 121.633 121.223 0.006 0.000 2.046 106 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 106 L C 2.361 179.249 176.870 0.030 0.000 1.077 106 L CA 2.132 56.998 54.840 0.043 0.000 0.747 106 L CB -1.120 40.987 42.059 0.080 0.000 0.896 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.827 108.001 108.800 0.047 0.000 2.442 107 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.219 107 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.219 107 G C 1.444 176.386 174.900 0.070 0.000 1.141 107 G CA 0.851 45.987 45.100 0.061 0.000 0.763 107 G HN 0.457 nan 8.290 nan 0.000 0.554 108 N N 0.158 118.898 118.700 0.067 0.000 2.270 108 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 108 N C 2.326 177.888 175.510 0.086 0.000 1.016 108 N CA 0.752 53.855 53.050 0.089 0.000 0.870 108 N CB -0.241 38.300 38.487 0.089 0.000 0.979 108 N HN 0.193 nan 8.380 nan 0.000 0.431 109 V N 1.366 121.330 119.914 0.083 0.000 2.358 109 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 109 V C 2.349 178.445 176.094 0.003 0.000 1.047 109 V CA 0.918 63.257 62.300 0.065 0.000 1.035 109 V CB -0.486 31.390 31.823 0.089 0.000 0.658 109 V HN 0.179 nan 8.190 nan 0.000 0.452 110 L N -0.009 121.203 121.223 -0.018 0.000 2.042 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 110 L C 2.364 179.189 176.870 -0.075 0.000 1.076 110 L CA 1.828 56.626 54.840 -0.070 0.000 0.749 110 L CB -0.497 41.483 42.059 -0.130 0.000 0.893 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.222 118.690 119.914 -0.004 0.000 2.332 111 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 111 V C 2.600 178.633 176.094 -0.102 0.000 1.055 111 V CA 1.937 64.246 62.300 0.015 0.000 1.038 111 V CB -0.739 31.204 31.823 0.199 0.000 0.651 111 V HN 0.654 nan 8.190 nan 0.000 0.450 112 C N -0.870 118.409 119.300 -0.034 0.000 2.440 112 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 112 C C 2.714 177.652 174.990 -0.086 0.000 1.295 112 C CA 0.725 59.719 59.018 -0.040 0.000 1.738 112 C CB -0.773 26.960 27.740 -0.011 0.000 1.987 112 C HN 0.449 nan 8.230 nan 0.000 0.492 113 V N 0.935 120.788 119.914 -0.101 0.000 2.379 113 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 113 V C 2.325 178.330 176.094 -0.148 0.000 1.044 113 V CA 1.643 63.892 62.300 -0.085 0.000 1.036 113 V CB -0.590 31.178 31.823 -0.092 0.000 0.664 113 V HN 0.543 nan 8.190 nan 0.000 0.453 114 L N 0.220 121.266 121.223 -0.295 0.000 2.046 114 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 114 L C 2.771 179.365 176.870 -0.460 0.000 1.077 114 L CA 1.630 56.236 54.840 -0.389 0.000 0.747 114 L CB -0.871 40.763 42.059 -0.708 0.000 0.896 114 L HN 0.362 nan 8.230 nan 0.000 0.432 115 A N -0.987 121.426 122.820 -0.678 0.000 1.902 115 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 115 A C 2.251 179.828 177.584 -0.011 0.000 1.181 115 A CA 1.764 53.634 52.037 -0.279 0.000 0.623 115 A CB -1.006 17.962 19.000 -0.054 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.443 116 H N -2.126 116.870 119.070 -0.123 0.000 2.321 116 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 116 H C 2.194 177.445 175.328 -0.128 0.000 1.087 116 H CA 2.062 58.055 56.048 -0.092 0.000 1.319 116 H CB -0.092 29.617 29.762 -0.089 0.000 1.379 116 H HN 0.719 nan 8.280 nan 0.000 0.501 117 H N -0.706 118.158 119.070 -0.343 0.000 2.357 117 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 117 H C 1.311 176.233 175.328 -0.676 0.000 1.082 117 H CA 2.116 57.803 56.048 -0.601 0.000 1.342 117 H CB -0.057 29.255 29.762 -0.751 0.000 1.389 117 H HN 0.252 nan 8.280 nan 0.000 0.511 118 F N -0.516 119.365 119.950 -0.116 0.000 2.721 118 F HA 0.259 4.786 4.527 -0.000 0.000 0.301 118 F C 1.935 177.718 175.800 -0.027 0.000 1.096 118 F CA 0.478 58.437 58.000 -0.069 0.000 1.308 118 F CB 0.058 39.097 39.000 0.066 0.000 1.086 118 F HN 0.420 nan 8.300 nan 0.000 0.587 119 G N 2.041 110.898 108.800 0.095 0.000 2.614 119 G HA2 -0.462 3.498 3.960 -0.000 0.000 0.303 119 G HA3 -0.462 3.498 3.960 -0.000 0.000 0.303 119 G C 1.379 176.383 174.900 0.173 0.000 1.270 119 G CA 0.765 45.923 45.100 0.098 0.000 0.988 119 G HN 0.469 nan 8.290 nan 0.000 0.551 120 K N 0.519 120.990 120.400 0.118 0.000 2.286 120 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 120 K C 1.983 178.660 176.600 0.128 0.000 1.045 120 K CA 2.186 58.539 56.287 0.110 0.000 0.935 120 K CB -0.160 32.381 32.500 0.068 0.000 0.737 120 K HN 0.625 nan 8.250 nan 0.000 0.460 121 E N 0.121 120.421 120.200 0.167 0.000 2.208 121 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 121 E C -0.156 176.550 176.600 0.177 0.000 0.988 121 E CA 0.289 56.779 56.400 0.150 0.000 0.828 121 E CB 0.014 29.819 29.700 0.175 0.000 0.763 121 E HN 0.282 nan 8.360 nan 0.000 0.478 122 F N 2.782 122.785 119.950 0.088 0.000 2.659 122 F HA 0.021 4.548 4.527 -0.000 0.000 0.360 122 F C 0.504 176.347 175.800 0.072 0.000 1.218 122 F CA -0.266 57.780 58.000 0.077 0.000 1.317 122 F CB -0.517 38.555 39.000 0.120 0.000 1.697 122 F HN -0.220 nan 8.300 nan 0.000 0.637 123 T N 1.482 115.987 114.554 -0.081 0.000 2.802 123 T HA 0.166 4.516 4.350 -0.000 0.000 0.305 123 T C -1.500 173.102 174.700 -0.164 0.000 1.053 123 T CA -1.369 60.686 62.100 -0.074 0.000 1.058 123 T CB 1.017 69.857 68.868 -0.047 0.000 0.988 123 T HN 0.150 nan 8.240 nan 0.000 0.539 124 P HA -0.092 nan 4.420 nan 0.000 0.214 124 P C -1.363 175.878 177.300 -0.100 0.000 1.169 124 P CA 1.594 64.653 63.100 -0.068 0.000 0.908 124 P CB -1.185 30.503 31.700 -0.020 0.000 0.791 125 P HA -0.101 nan 4.420 nan 0.000 0.216 125 P C 1.589 178.823 177.300 -0.110 0.000 1.150 125 P CA 1.118 64.173 63.100 -0.075 0.000 0.837 125 P CB -0.518 31.151 31.700 -0.052 0.000 0.786 126 V N 0.280 120.086 119.914 -0.180 0.000 2.358 126 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 126 V C 2.849 178.764 176.094 -0.298 0.000 1.047 126 V CA 1.929 64.104 62.300 -0.208 0.000 1.035 126 V CB -1.305 30.371 31.823 -0.245 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.265 119.702 119.800 -0.604 0.000 2.096 127 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 127 Q C 2.251 178.246 176.000 -0.007 0.000 0.982 127 Q CA 2.172 57.725 55.803 -0.416 0.000 0.850 127 Q CB -0.315 28.277 28.738 -0.244 0.000 0.901 127 Q HN 0.601 nan 8.270 nan 0.000 0.422 128 A N 1.037 123.837 122.820 -0.034 0.000 1.892 128 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 128 A C 2.339 179.936 177.584 0.021 0.000 1.188 128 A CA 2.135 54.178 52.037 0.011 0.000 0.631 128 A CB -1.181 17.812 19.000 -0.011 0.000 0.822 128 A HN 0.614 nan 8.150 nan 0.000 0.447 129 A N -1.900 120.912 122.820 -0.012 0.000 1.902 129 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 129 A C 2.103 179.648 177.584 -0.066 0.000 1.181 129 A CA 1.568 53.567 52.037 -0.064 0.000 0.623 129 A CB -0.784 18.147 19.000 -0.114 0.000 0.818 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 Y N 0.241 120.575 120.300 0.057 0.000 2.293 130 Y HA -0.192 4.358 4.550 -0.000 0.000 0.291 130 Y C 2.826 178.818 175.900 0.153 0.000 1.137 130 Y CA 1.704 59.902 58.100 0.163 0.000 1.202 130 Y CB -0.031 38.632 38.460 0.337 0.000 0.990 130 Y HN 0.326 nan 8.280 nan 0.000 0.537 131 Q N 0.415 120.360 119.800 0.240 0.000 2.084 131 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 131 Q C 2.061 178.129 176.000 0.113 0.000 0.978 131 Q CA 1.348 57.255 55.803 0.173 0.000 0.844 131 Q CB -0.281 28.535 28.738 0.131 0.000 0.898 131 Q HN 0.506 nan 8.270 nan 0.000 0.426 132 K N 0.026 120.468 120.400 0.070 0.000 2.026 132 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 132 K C 2.240 178.850 176.600 0.018 0.000 1.048 132 K CA 1.300 57.607 56.287 0.033 0.000 0.929 132 K CB -0.130 32.370 32.500 0.002 0.000 0.713 132 K HN -0.010 nan 8.250 nan 0.000 0.439 133 V N 1.483 121.397 119.914 -0.000 0.000 2.295 133 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 133 V C 2.418 178.551 176.094 0.065 0.000 1.049 133 V CA 1.989 64.274 62.300 -0.025 0.000 1.024 133 V CB -0.527 31.222 31.823 -0.123 0.000 0.648 133 V HN 0.261 nan 8.190 nan 0.000 0.447 134 V N -0.715 119.307 119.914 0.181 0.000 2.407 134 V HA -0.133 3.986 4.120 -0.000 0.000 0.248 134 V C 2.441 178.594 176.094 0.098 0.000 1.055 134 V CA 1.905 64.331 62.300 0.210 0.000 1.049 134 V CB -1.364 30.598 31.823 0.232 0.000 0.662 134 V HN 0.386 nan 8.190 nan 0.000 0.455 135 A N 1.365 124.228 122.820 0.072 0.000 1.898 135 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 135 A C 2.395 179.983 177.584 0.007 0.000 1.181 135 A CA 1.854 53.916 52.037 0.041 0.000 0.620 135 A CB -1.462 17.564 19.000 0.043 0.000 0.819 135 A HN 0.691 nan 8.150 nan 0.000 0.442 136 G N -0.655 108.142 108.800 -0.005 0.000 2.402 136 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.216 136 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.216 136 G C 1.498 176.347 174.900 -0.086 0.000 1.162 136 G CA 1.219 46.299 45.100 -0.033 0.000 0.777 136 G HN 0.302 nan 8.290 nan 0.000 0.539 137 V N 1.426 121.265 119.914 -0.125 0.000 2.358 137 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 137 V C 3.303 179.192 176.094 -0.341 0.000 1.047 137 V CA 1.872 63.980 62.300 -0.319 0.000 1.035 137 V CB -0.649 30.965 31.823 -0.350 0.000 0.658 137 V HN 0.464 nan 8.190 nan 0.000 0.452 138 A N 0.504 123.231 122.820 -0.154 0.000 1.902 138 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 138 A C 2.055 179.604 177.584 -0.058 0.000 1.181 138 A CA 2.046 54.032 52.037 -0.083 0.000 0.623 138 A CB -0.627 18.405 19.000 0.053 0.000 0.818 138 A HN 0.597 nan 8.150 nan 0.000 0.443 139 N N 0.583 119.260 118.700 -0.039 0.000 2.106 139 N HA -0.092 4.647 4.740 -0.000 0.000 0.188 139 N C 1.902 177.427 175.510 0.024 0.000 1.029 139 N CA 1.657 54.714 53.050 0.011 0.000 0.848 139 N CB -0.702 37.796 38.487 0.018 0.000 1.007 139 N HN 0.455 nan 8.380 nan 0.000 0.423 140 A N 1.089 123.880 122.820 -0.048 0.000 1.933 140 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 140 A C 2.329 179.907 177.584 -0.009 0.000 1.175 140 A CA 0.954 52.985 52.037 -0.011 0.000 0.628 140 A CB -0.716 18.292 19.000 0.014 0.000 0.814 140 A HN 0.234 nan 8.150 nan 0.000 0.444 141 L N -1.228 119.854 121.223 -0.235 0.000 2.313 141 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 141 L C 2.763 179.660 176.870 0.044 0.000 1.119 141 L CA 0.723 55.374 54.840 -0.316 0.000 0.809 141 L CB -0.207 41.234 42.059 -1.030 0.000 0.933 141 L HN 0.448 nan 8.230 nan 0.000 0.449 142 A N -1.924 120.955 122.820 0.098 0.000 2.132 142 A HA -0.155 4.165 4.320 -0.000 0.000 0.213 142 A C 2.052 179.793 177.584 0.262 0.000 1.154 142 A CA 0.334 52.438 52.037 0.111 0.000 0.753 142 A CB -0.670 18.333 19.000 0.005 0.000 0.826 142 A HN 0.399 nan 8.150 nan 0.000 0.469 143 H N 0.672 119.842 119.070 0.167 0.000 2.357 143 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 143 H C 0.642 176.089 175.328 0.198 0.000 1.108 143 H CA 1.701 57.839 56.048 0.150 0.000 1.273 143 H CB 0.255 30.074 29.762 0.096 0.000 1.367 143 H HN 0.234 nan 8.280 nan 0.000 0.498 144 K N 0.553 121.074 120.400 0.202 0.000 2.437 144 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 144 K C -0.423 176.283 176.600 0.176 0.000 1.024 144 K CA -0.180 56.182 56.287 0.124 0.000 1.148 144 K CB -0.314 32.263 32.500 0.128 0.000 0.860 144 K HN 0.216 nan 8.250 nan 0.000 0.515 145 Y N 1.771 122.117 120.300 0.077 0.000 2.480 145 Y HA 0.025 4.575 4.550 -0.000 0.000 0.338 145 Y C 1.169 177.128 175.900 0.099 0.000 1.220 145 Y CA 0.245 58.387 58.100 0.069 0.000 1.430 145 Y CB 0.433 38.919 38.460 0.044 0.000 1.311 145 Y HN 0.330 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.122 119.070 0.087 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.078 56.048 0.049 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496