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 1y4p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPETQR 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 H N 3.135 122.179 119.070 -0.043 0.000 5.294 2 H HA 0.077 4.634 4.556 0.002 0.000 0.149 2 H C -1.063 174.237 175.328 -0.046 0.000 0.769 2 H CA 0.851 56.875 56.048 -0.040 0.000 1.353 2 H CB -0.122 29.622 29.762 -0.031 0.000 1.530 2 H HN 0.489 nan 8.280 nan 0.000 0.974 3 L N 2.494 123.591 121.223 -0.210 0.000 2.307 3 L HA 0.160 4.501 4.340 0.002 0.000 0.282 3 L C 0.844 177.551 176.870 -0.272 0.000 1.051 3 L CA -0.533 54.181 54.840 -0.210 0.000 0.804 3 L CB 1.793 43.760 42.059 -0.153 0.000 1.197 3 L HN 0.243 nan 8.230 nan 0.000 0.431 4 T N 3.935 118.348 114.554 -0.235 0.000 2.910 4 T HA 0.143 4.494 4.350 0.002 0.000 0.293 4 T C -1.650 172.968 174.700 -0.137 0.000 1.015 4 T CA -1.089 60.893 62.100 -0.196 0.000 1.094 4 T CB 1.619 70.397 68.868 -0.150 0.000 0.968 4 T HN 0.396 nan 8.240 nan 0.000 0.521 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 1.557 178.812 177.300 -0.075 0.000 1.157 5 P CA 1.106 64.155 63.100 -0.086 0.000 0.880 5 P CB 0.144 31.802 31.700 -0.069 0.000 0.791 6 E N 0.027 120.186 120.200 -0.069 0.000 2.268 6 E HA -0.183 4.168 4.350 0.002 0.000 0.195 6 E C 1.620 178.179 176.600 -0.068 0.000 0.995 6 E CA 1.148 57.514 56.400 -0.058 0.000 0.836 6 E CB -0.823 28.849 29.700 -0.046 0.000 0.763 6 E HN 0.457 nan 8.360 nan 0.000 0.491 7 E N 1.182 121.328 120.200 -0.089 0.000 2.086 7 E HA -0.032 4.319 4.350 0.002 0.000 0.190 7 E C 1.958 178.482 176.600 -0.128 0.000 0.975 7 E CA 0.520 56.856 56.400 -0.107 0.000 0.813 7 E CB 0.066 29.696 29.700 -0.117 0.000 0.768 7 E HN 0.188 nan 8.360 nan 0.000 0.457 8 K N 0.785 121.110 120.400 -0.124 0.000 2.057 8 K HA -0.104 4.217 4.320 0.002 0.000 0.207 8 K C 2.349 178.889 176.600 -0.100 0.000 1.049 8 K CA 1.285 57.495 56.287 -0.128 0.000 0.931 8 K CB -0.238 32.193 32.500 -0.116 0.000 0.714 8 K HN -0.086 nan 8.250 nan 0.000 0.440 9 S N 0.563 116.218 115.700 -0.074 0.000 2.370 9 S HA -0.161 4.310 4.470 0.002 0.000 0.226 9 S C 2.069 176.650 174.600 -0.031 0.000 1.033 9 S CA 1.251 59.424 58.200 -0.045 0.000 1.011 9 S CB -0.260 62.918 63.200 -0.037 0.000 0.852 9 S HN 0.381 nan 8.310 nan 0.000 0.457 10 A N 0.545 123.338 122.820 -0.045 0.000 1.930 10 A HA 0.033 4.354 4.320 0.002 0.000 0.217 10 A C 2.318 179.906 177.584 0.006 0.000 1.175 10 A CA 1.638 53.663 52.037 -0.021 0.000 0.627 10 A CB -0.869 18.108 19.000 -0.038 0.000 0.815 10 A HN 0.447 nan 8.150 nan 0.000 0.443 11 V N -0.614 119.238 119.914 -0.103 0.000 2.244 11 V HA -0.206 3.915 4.120 0.002 0.000 0.244 11 V C 2.752 178.880 176.094 0.057 0.000 1.042 11 V CA 2.474 64.646 62.300 -0.213 0.000 1.006 11 V CB -1.246 30.298 31.823 -0.466 0.000 0.641 11 V HN 0.572 nan 8.190 nan 0.000 0.446 12 T N 0.498 115.059 114.554 0.013 0.000 2.665 12 T HA -0.236 4.115 4.350 0.002 0.000 0.268 12 T C 2.007 176.799 174.700 0.153 0.000 1.035 12 T CA 1.899 64.052 62.100 0.087 0.000 1.151 12 T CB -0.480 68.400 68.868 0.020 0.000 0.862 12 T HN 0.568 nan 8.240 nan 0.000 0.438 13 A N 0.786 123.666 122.820 0.100 0.000 1.902 13 A HA 0.018 4.339 4.320 0.002 0.000 0.217 13 A C 2.247 179.892 177.584 0.101 0.000 1.181 13 A CA 1.262 53.352 52.037 0.088 0.000 0.623 13 A CB -0.767 18.263 19.000 0.049 0.000 0.818 13 A HN 0.426 nan 8.150 nan 0.000 0.443 14 L N -1.360 119.938 121.223 0.126 0.000 2.093 14 L HA -0.106 4.236 4.340 0.002 0.000 0.208 14 L C 2.273 179.203 176.870 0.100 0.000 1.085 14 L CA 1.645 56.495 54.840 0.016 0.000 0.755 14 L CB -0.407 41.687 42.059 0.059 0.000 0.904 14 L HN 0.689 nan 8.230 nan 0.000 0.435 15 W N 0.177 121.546 121.300 0.115 0.000 2.402 15 W HA -0.095 4.566 4.660 0.001 0.000 0.286 15 W C 1.915 178.505 176.519 0.120 0.000 1.221 15 W CA 1.082 58.522 57.345 0.159 0.000 1.257 15 W CB -0.262 29.325 29.460 0.212 0.000 1.120 15 W HN 0.380 nan 8.180 nan 0.000 0.551 16 G N 0.694 109.611 108.800 0.196 0.000 2.501 16 G HA2 -0.271 3.690 3.960 0.002 0.000 0.220 16 G HA3 -0.271 3.690 3.960 0.002 0.000 0.220 16 G C 1.429 176.347 174.900 0.031 0.000 1.114 16 G CA 0.600 45.760 45.100 0.099 0.000 0.757 16 G HN 0.257 nan 8.290 nan 0.000 0.559 17 K N -0.274 120.149 120.400 0.038 0.000 2.358 17 K HA 0.236 4.557 4.320 0.002 0.000 0.197 17 K C -0.047 176.604 176.600 0.084 0.000 1.025 17 K CA -0.280 56.064 56.287 0.097 0.000 1.104 17 K CB 1.233 33.870 32.500 0.227 0.000 0.855 17 K HN 0.108 nan 8.250 nan 0.000 0.531 18 V N 2.928 122.770 119.914 -0.120 0.000 2.530 18 V HA 0.019 4.140 4.120 0.002 0.000 0.282 18 V C 0.247 176.169 176.094 -0.287 0.000 1.048 18 V CA -0.778 61.362 62.300 -0.266 0.000 0.997 18 V CB 0.989 32.332 31.823 -0.799 0.000 0.987 18 V HN 0.252 nan 8.190 nan 0.000 0.477 19 N N 4.787 123.352 118.700 -0.225 0.000 2.415 19 N HA 0.072 4.813 4.740 0.002 0.000 0.250 19 N C 0.812 176.195 175.510 -0.211 0.000 1.127 19 N CA 0.101 53.047 53.050 -0.173 0.000 0.945 19 N CB 1.550 39.967 38.487 -0.116 0.000 1.196 19 N HN 0.412 nan 8.380 nan 0.000 0.499 20 V N 3.422 123.226 119.914 -0.183 0.000 2.407 20 V HA -0.236 3.885 4.120 0.002 0.000 0.248 20 V C 1.320 177.370 176.094 -0.073 0.000 1.055 20 V CA 1.699 63.923 62.300 -0.127 0.000 1.049 20 V CB -0.381 31.428 31.823 -0.024 0.000 0.662 20 V HN 0.572 nan 8.190 nan 0.000 0.455 21 D N -0.024 120.342 120.400 -0.056 0.000 2.104 21 D HA -0.163 4.478 4.640 0.002 0.000 0.194 21 D C 2.240 178.506 176.300 -0.058 0.000 0.994 21 D CA 1.462 55.439 54.000 -0.039 0.000 0.830 21 D CB -0.191 40.591 40.800 -0.029 0.000 0.959 21 D HN 0.548 nan 8.370 nan 0.000 0.452 22 E N 0.100 120.252 120.200 -0.079 0.000 2.047 22 E HA -0.084 4.267 4.350 0.002 0.000 0.191 22 E C 2.260 178.789 176.600 -0.119 0.000 0.987 22 E CA 0.593 56.948 56.400 -0.074 0.000 0.799 22 E CB 0.042 29.717 29.700 -0.042 0.000 0.752 22 E HN 0.092 nan 8.360 nan 0.000 0.449 23 V N 1.023 120.813 119.914 -0.207 0.000 2.358 23 V HA -0.160 3.961 4.120 0.002 0.000 0.246 23 V C 2.334 178.340 176.094 -0.147 0.000 1.047 23 V CA 1.940 64.082 62.300 -0.263 0.000 1.035 23 V CB -0.845 30.760 31.823 -0.362 0.000 0.658 23 V HN 0.390 nan 8.190 nan 0.000 0.452 24 G N 0.145 108.887 108.800 -0.097 0.000 2.421 24 G HA2 -0.157 3.804 3.960 0.002 0.000 0.216 24 G HA3 -0.157 3.804 3.960 0.002 0.000 0.216 24 G C 1.651 176.512 174.900 -0.063 0.000 1.171 24 G CA 0.926 45.990 45.100 -0.061 0.000 0.775 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.130 108.896 108.800 -0.056 0.000 2.418 25 G HA2 -0.160 3.801 3.960 0.002 0.000 0.217 25 G HA3 -0.160 3.801 3.960 0.002 0.000 0.217 25 G C 1.588 176.457 174.900 -0.051 0.000 1.158 25 G CA 1.133 46.206 45.100 -0.046 0.000 0.771 25 G HN 0.504 nan 8.290 nan 0.000 0.545 26 E N 0.144 120.305 120.200 -0.064 0.000 2.072 26 E HA 0.019 4.370 4.350 0.002 0.000 0.190 26 E C 2.886 179.448 176.600 -0.063 0.000 0.982 26 E CA 0.654 57.014 56.400 -0.066 0.000 0.803 26 E CB -0.103 29.556 29.700 -0.068 0.000 0.755 26 E HN 0.364 nan 8.360 nan 0.000 0.453 27 A N 0.905 123.682 122.820 -0.072 0.000 1.902 27 A HA -0.164 4.157 4.320 0.002 0.000 0.217 27 A C 2.077 179.645 177.584 -0.027 0.000 1.181 27 A CA 1.003 53.006 52.037 -0.056 0.000 0.623 27 A CB -0.482 18.470 19.000 -0.080 0.000 0.818 27 A HN 0.300 nan 8.150 nan 0.000 0.443 28 L N -0.204 120.994 121.223 -0.041 0.000 2.156 28 L HA 0.092 4.433 4.340 0.002 0.000 0.208 28 L C 2.353 179.211 176.870 -0.020 0.000 1.095 28 L CA 1.866 56.685 54.840 -0.035 0.000 0.770 28 L CB -0.772 41.237 42.059 -0.083 0.000 0.914 28 L HN 0.303 nan 8.230 nan 0.000 0.439 29 G N -0.805 107.981 108.800 -0.024 0.000 2.414 29 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 29 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 29 G C 1.735 176.634 174.900 -0.001 0.000 1.188 29 G CA 0.610 45.702 45.100 -0.013 0.000 0.783 29 G HN 0.329 nan 8.290 nan 0.000 0.537 30 R N -0.533 119.962 120.500 -0.008 0.000 2.105 30 R HA -0.036 4.305 4.340 0.002 0.000 0.239 30 R C 2.490 178.810 176.300 0.033 0.000 1.135 30 R CA 1.115 57.212 56.100 -0.005 0.000 0.967 30 R CB -0.484 29.807 30.300 -0.016 0.000 0.861 30 R HN 0.372 nan 8.270 nan 0.000 0.442 31 L N 1.038 122.312 121.223 0.085 0.000 2.017 31 L HA -0.159 4.182 4.340 0.002 0.000 0.208 31 L C 1.914 178.899 176.870 0.192 0.000 1.073 31 L CA 1.708 56.663 54.840 0.193 0.000 0.745 31 L CB -0.259 41.909 42.059 0.182 0.000 0.894 31 L HN 0.126 nan 8.230 nan 0.000 0.432 32 L N -1.864 119.436 121.223 0.128 0.000 2.201 32 L HA -0.134 4.207 4.340 0.002 0.000 0.212 32 L C 2.228 179.144 176.870 0.076 0.000 1.105 32 L CA 0.473 55.390 54.840 0.128 0.000 0.775 32 L CB -0.483 41.635 42.059 0.098 0.000 0.913 32 L HN 0.136 nan 8.230 nan 0.000 0.440 33 V N -1.320 118.611 119.914 0.028 0.000 2.500 33 V HA -0.109 4.013 4.120 0.002 0.000 0.243 33 V C 2.235 178.283 176.094 -0.075 0.000 1.039 33 V CA 0.887 63.179 62.300 -0.014 0.000 1.053 33 V CB 0.463 32.271 31.823 -0.025 0.000 0.695 33 V HN 0.144 nan 8.190 nan 0.000 0.463 34 V N -1.363 118.459 119.914 -0.154 0.000 2.591 34 V HA -0.080 4.041 4.120 0.002 0.000 0.249 34 V C 0.650 176.379 176.094 -0.609 0.000 1.053 34 V CA 1.250 63.299 62.300 -0.419 0.000 1.068 34 V CB -0.531 30.947 31.823 -0.576 0.000 0.689 34 V HN 0.603 nan 8.190 nan 0.000 0.462 35 Y N -0.713 119.611 120.300 0.039 0.000 2.748 35 Y HA 0.402 4.953 4.550 0.001 0.000 0.359 35 Y C -1.944 173.986 175.900 0.050 0.000 1.030 35 Y CA -2.880 55.245 58.100 0.042 0.000 1.169 35 Y CB 0.587 39.078 38.460 0.051 0.000 1.127 35 Y HN 0.154 nan 8.280 nan 0.000 0.644 36 P HA -0.168 nan 4.420 nan 0.000 0.219 36 P C 0.789 178.142 177.300 0.088 0.000 1.146 36 P CA 1.483 64.636 63.100 0.088 0.000 0.808 36 P CB 0.446 32.173 31.700 0.045 0.000 0.779 37 E N -0.595 119.660 120.200 0.092 0.000 2.171 37 E HA -0.192 4.159 4.350 0.002 0.000 0.197 37 E C 1.897 178.521 176.600 0.039 0.000 0.997 37 E CA 1.956 58.384 56.400 0.045 0.000 0.810 37 E CB -1.555 28.175 29.700 0.050 0.000 0.738 37 E HN 0.405 nan 8.360 nan 0.000 0.467 38 T N -1.357 113.282 114.554 0.142 0.000 3.007 38 T HA -0.169 4.182 4.350 0.002 0.000 0.270 38 T C 1.655 176.499 174.700 0.240 0.000 1.107 38 T CA 0.829 63.073 62.100 0.239 0.000 1.118 38 T CB -0.182 68.876 68.868 0.316 0.000 0.889 38 T HN 0.155 nan 8.240 nan 0.000 0.506 39 Q N 1.048 120.941 119.800 0.156 0.000 2.364 39 Q HA -0.097 4.244 4.340 0.002 0.000 0.209 39 Q C 2.535 178.529 176.000 -0.010 0.000 0.977 39 Q CA 1.120 57.015 55.803 0.153 0.000 0.885 39 Q CB -0.339 28.459 28.738 0.099 0.000 0.941 39 Q HN 0.769 nan 8.270 nan 0.000 0.464 40 R N 0.042 120.425 120.500 -0.195 0.000 2.170 40 R HA -0.157 4.184 4.340 0.002 0.000 0.242 40 R C 0.883 176.855 176.300 -0.547 0.000 1.145 40 R CA 1.489 57.346 56.100 -0.406 0.000 0.984 40 R CB -0.394 29.550 30.300 -0.593 0.000 0.869 40 R HN 0.210 nan 8.270 nan 0.000 0.455 41 F N -0.607 119.131 119.950 -0.353 0.000 2.765 41 F HA 0.259 4.787 4.527 0.002 0.000 0.302 41 F C 0.390 175.688 175.800 -0.838 0.000 1.111 41 F CA -0.092 57.527 58.000 -0.635 0.000 1.359 41 F CB 0.401 38.850 39.000 -0.918 0.000 1.097 41 F HN -0.115 nan 8.300 nan 0.000 0.577 42 F N -0.271 119.597 119.950 -0.137 0.000 2.835 42 F HA 0.250 4.778 4.527 0.002 0.000 0.342 42 F C 1.454 177.113 175.800 -0.234 0.000 1.202 42 F CA -0.961 56.775 58.000 -0.439 0.000 1.240 42 F CB -0.447 38.193 39.000 -0.599 0.000 1.005 42 F HN -0.092 nan 8.300 nan 0.000 0.507 43 E N 0.088 120.286 120.200 -0.003 0.000 2.130 43 E HA -0.201 4.150 4.350 0.002 0.000 0.196 43 E C 2.014 178.682 176.600 0.112 0.000 0.998 43 E CA 1.821 58.246 56.400 0.042 0.000 0.806 43 E CB -0.233 29.469 29.700 0.003 0.000 0.738 43 E HN 0.424 nan 8.360 nan 0.000 0.459 44 S N 0.079 115.872 115.700 0.155 0.000 2.607 44 S HA -0.011 4.460 4.470 0.002 0.000 0.224 44 S C 1.449 176.293 174.600 0.406 0.000 0.969 44 S CA 0.037 58.379 58.200 0.236 0.000 0.927 44 S CB -0.257 63.073 63.200 0.217 0.000 0.772 44 S HN 0.030 nan 8.310 nan 0.000 0.533 45 F N 2.654 122.669 119.950 0.107 0.000 2.661 45 F HA 0.402 4.930 4.527 0.002 0.000 0.298 45 F C 1.878 177.707 175.800 0.050 0.000 1.137 45 F CA -0.255 57.792 58.000 0.078 0.000 1.454 45 F CB -0.675 38.376 39.000 0.084 0.000 1.103 45 F HN 0.516 nan 8.300 nan 0.000 0.577 46 G N -0.211 108.726 108.800 0.229 0.000 2.341 46 G HA2 -0.174 3.787 3.960 0.002 0.000 0.196 46 G HA3 -0.174 3.787 3.960 0.002 0.000 0.196 46 G C -1.216 173.751 174.900 0.111 0.000 1.231 46 G CA -0.523 44.654 45.100 0.130 0.000 1.155 46 G HN 0.093 nan 8.290 nan 0.000 0.529 47 D N 0.822 121.270 120.400 0.079 0.000 2.343 47 D HA 0.537 5.179 4.640 0.002 0.000 0.255 47 D C 1.056 177.397 176.300 0.068 0.000 1.187 47 D CA 0.054 54.090 54.000 0.062 0.000 0.875 47 D CB 0.436 41.261 40.800 0.041 0.000 1.136 47 D HN 0.502 nan 8.370 nan 0.000 0.469 48 L N 2.847 124.109 121.223 0.064 0.000 3.431 48 L HA 0.115 4.456 4.340 0.002 0.000 0.316 48 L C 1.553 178.449 176.870 0.043 0.000 1.305 48 L CA -0.223 54.655 54.840 0.062 0.000 0.995 48 L CB 0.320 42.429 42.059 0.083 0.000 1.411 48 L HN 0.300 nan 8.230 nan 0.000 0.610 49 S N -1.337 114.383 115.700 0.033 0.000 2.406 49 S HA -0.020 4.451 4.470 0.002 0.000 0.228 49 S C 1.080 175.690 174.600 0.017 0.000 1.020 49 S CA 0.840 59.053 58.200 0.023 0.000 0.965 49 S CB -0.409 62.802 63.200 0.019 0.000 0.798 49 S HN 0.536 nan 8.310 nan 0.000 0.488 50 T N -2.321 112.242 114.554 0.016 0.000 2.916 50 T HA 0.563 4.914 4.350 0.002 0.000 0.292 50 T C -2.757 171.947 174.700 0.008 0.000 1.064 50 T CA -2.012 60.093 62.100 0.009 0.000 1.011 50 T CB 1.767 70.639 68.868 0.006 0.000 1.152 50 T HN -0.238 nan 8.240 nan 0.000 0.510 51 P HA -0.069 nan 4.420 nan 0.000 0.215 51 P C 1.114 178.412 177.300 -0.003 0.000 1.157 51 P CA 1.099 64.197 63.100 -0.004 0.000 0.868 51 P CB 0.016 31.709 31.700 -0.011 0.000 0.788 52 D N -0.421 119.977 120.400 -0.004 0.000 2.144 52 D HA -0.147 4.494 4.640 0.002 0.000 0.199 52 D C 1.918 178.218 176.300 0.001 0.000 0.984 52 D CA 1.532 55.529 54.000 -0.005 0.000 0.834 52 D CB -0.344 40.453 40.800 -0.005 0.000 0.955 52 D HN 0.122 nan 8.370 nan 0.000 0.465 53 A N 1.168 123.992 122.820 0.007 0.000 1.873 53 A HA -0.111 4.210 4.320 0.002 0.000 0.215 53 A C 2.618 180.215 177.584 0.020 0.000 1.186 53 A CA 1.022 53.068 52.037 0.014 0.000 0.616 53 A CB -0.802 18.211 19.000 0.021 0.000 0.823 53 A HN 0.102 nan 8.150 nan 0.000 0.442 54 V N 0.168 120.096 119.914 0.022 0.000 2.261 54 V HA -0.300 3.821 4.120 0.002 0.000 0.246 54 V C 2.670 178.773 176.094 0.016 0.000 1.047 54 V CA 2.125 64.443 62.300 0.029 0.000 1.015 54 V CB -0.702 31.137 31.823 0.026 0.000 0.642 54 V HN 0.510 nan 8.190 nan 0.000 0.446 55 M N 0.453 120.054 119.600 0.001 0.000 2.279 55 M HA -0.048 4.433 4.480 0.002 0.000 0.264 55 M C 2.148 178.440 176.300 -0.012 0.000 1.062 55 M CA 1.871 57.164 55.300 -0.011 0.000 1.099 55 M CB -1.738 30.850 32.600 -0.020 0.000 1.394 55 M HN 0.453 nan 8.290 nan 0.000 0.426 56 G N -0.178 108.618 108.800 -0.007 0.000 2.603 56 G HA2 -0.100 3.861 3.960 0.002 0.000 0.214 56 G HA3 -0.100 3.861 3.960 0.002 0.000 0.214 56 G C 0.801 175.696 174.900 -0.009 0.000 1.140 56 G CA -0.257 44.837 45.100 -0.010 0.000 0.800 56 G HN 0.429 nan 8.290 nan 0.000 0.533 57 N N 1.789 120.490 118.700 0.002 0.000 2.374 57 N HA 0.006 4.747 4.740 0.002 0.000 0.269 57 N C -1.056 174.437 175.510 -0.029 0.000 1.310 57 N CA -0.884 52.166 53.050 0.001 0.000 0.877 57 N CB 1.752 40.263 38.487 0.041 0.000 1.096 57 N HN 0.064 nan 8.380 nan 0.000 0.484 58 P HA -0.105 nan 4.420 nan 0.000 0.221 58 P C 0.751 177.975 177.300 -0.127 0.000 1.150 58 P CA 1.157 64.215 63.100 -0.071 0.000 0.800 58 P CB 0.440 32.102 31.700 -0.063 0.000 0.787 59 K N -0.328 119.941 120.400 -0.218 0.000 2.155 59 K HA -0.010 4.311 4.320 0.002 0.000 0.203 59 K C 2.106 178.474 176.600 -0.387 0.000 1.052 59 K CA 0.713 56.717 56.287 -0.472 0.000 0.948 59 K CB -0.438 31.518 32.500 -0.907 0.000 0.728 59 K HN -0.025 nan 8.250 nan 0.000 0.448 60 V N 1.890 121.741 119.914 -0.106 0.000 2.295 60 V HA -0.272 3.849 4.120 0.002 0.000 0.246 60 V C 2.112 178.217 176.094 0.018 0.000 1.049 60 V CA 1.741 64.089 62.300 0.081 0.000 1.024 60 V CB -0.313 31.557 31.823 0.079 0.000 0.648 60 V HN 0.293 nan 8.190 nan 0.000 0.447 61 K N -0.101 120.287 120.400 -0.021 0.000 2.063 61 K HA -0.174 4.147 4.320 0.002 0.000 0.208 61 K C 2.263 178.856 176.600 -0.011 0.000 1.048 61 K CA 1.587 57.861 56.287 -0.022 0.000 0.928 61 K CB -0.404 32.078 32.500 -0.030 0.000 0.713 61 K HN 0.488 nan 8.250 nan 0.000 0.442 62 A N 0.659 123.466 122.820 -0.022 0.000 1.930 62 A HA -0.195 4.126 4.320 0.002 0.000 0.217 62 A C 1.928 179.563 177.584 0.085 0.000 1.175 62 A CA 1.627 53.666 52.037 0.003 0.000 0.627 62 A CB -0.653 18.322 19.000 -0.041 0.000 0.815 62 A HN 0.331 nan 8.150 nan 0.000 0.443 63 H N -0.037 119.025 119.070 -0.013 0.000 2.423 63 H HA 0.019 4.576 4.556 0.002 0.000 0.297 63 H C 2.131 177.506 175.328 0.079 0.000 1.075 63 H CA 1.296 57.396 56.048 0.087 0.000 1.342 63 H CB -0.647 29.256 29.762 0.234 0.000 1.395 63 H HN 0.323 nan 8.280 nan 0.000 0.530 64 G N 0.401 109.185 108.800 -0.026 0.000 2.418 64 G HA2 -0.321 3.640 3.960 0.002 0.000 0.217 64 G HA3 -0.321 3.640 3.960 0.002 0.000 0.217 64 G C 1.771 176.646 174.900 -0.042 0.000 1.158 64 G CA 0.860 45.907 45.100 -0.088 0.000 0.771 64 G HN 0.483 nan 8.290 nan 0.000 0.545 65 K N 0.478 120.881 120.400 0.004 0.000 2.097 65 K HA -0.051 4.270 4.320 0.002 0.000 0.205 65 K C 2.368 179.008 176.600 0.067 0.000 1.050 65 K CA 1.556 57.863 56.287 0.032 0.000 0.938 65 K CB -0.173 32.347 32.500 0.033 0.000 0.718 65 K HN 0.283 nan 8.250 nan 0.000 0.442 66 K N 0.183 120.633 120.400 0.084 0.000 2.025 66 K HA -0.081 4.241 4.320 0.002 0.000 0.207 66 K C 1.891 178.557 176.600 0.111 0.000 1.049 66 K CA 1.296 57.660 56.287 0.129 0.000 0.933 66 K CB -0.052 32.580 32.500 0.220 0.000 0.714 66 K HN -0.012 nan 8.250 nan 0.000 0.438 67 V N 1.292 121.211 119.914 0.008 0.000 2.252 67 V HA -0.273 3.848 4.120 0.002 0.000 0.249 67 V C 2.252 178.407 176.094 0.103 0.000 1.056 67 V CA 1.791 64.094 62.300 0.005 0.000 1.022 67 V CB -0.405 31.330 31.823 -0.147 0.000 0.641 67 V HN 0.326 nan 8.190 nan 0.000 0.445 68 L N 0.548 121.827 121.223 0.094 0.000 2.265 68 L HA -0.024 4.317 4.340 0.002 0.000 0.215 68 L C 2.278 179.342 176.870 0.324 0.000 1.117 68 L CA 1.890 56.851 54.840 0.202 0.000 0.782 68 L CB -0.983 41.166 42.059 0.150 0.000 0.914 68 L HN 0.347 nan 8.230 nan 0.000 0.441 69 G N -1.523 107.416 108.800 0.232 0.000 2.394 69 G HA2 -0.215 3.746 3.960 0.002 0.000 0.214 69 G HA3 -0.215 3.746 3.960 0.002 0.000 0.214 69 G C 1.674 176.720 174.900 0.243 0.000 1.176 69 G CA 0.582 45.820 45.100 0.231 0.000 0.786 69 G HN 0.485 nan 8.290 nan 0.000 0.533 70 A N 0.235 123.196 122.820 0.235 0.000 1.978 70 A HA 0.008 4.329 4.320 0.002 0.000 0.220 70 A C 2.159 179.956 177.584 0.354 0.000 1.170 70 A CA 1.600 53.798 52.037 0.268 0.000 0.636 70 A CB -0.536 18.635 19.000 0.286 0.000 0.810 70 A HN 0.403 nan 8.150 nan 0.000 0.448 71 F N 0.595 120.653 119.950 0.181 0.000 2.113 71 F HA -0.126 4.402 4.527 0.002 0.000 0.297 71 F C 2.680 178.518 175.800 0.063 0.000 1.103 71 F CA 1.792 59.870 58.000 0.129 0.000 1.248 71 F CB -0.386 38.642 39.000 0.046 0.000 0.999 71 F HN 0.200 nan 8.300 nan 0.000 0.475 72 S N 0.357 116.250 115.700 0.321 0.000 2.368 72 S HA -0.267 4.204 4.470 0.002 0.000 0.226 72 S C 1.623 176.252 174.600 0.048 0.000 1.044 72 S CA 1.861 60.183 58.200 0.203 0.000 1.062 72 S CB -0.565 62.924 63.200 0.481 0.000 0.931 72 S HN 0.473 nan 8.310 nan 0.000 0.440 73 D N 0.510 120.970 120.400 0.099 0.000 2.182 73 D HA -0.053 4.588 4.640 0.002 0.000 0.201 73 D C 2.031 178.350 176.300 0.032 0.000 0.986 73 D CA 1.168 55.209 54.000 0.069 0.000 0.847 73 D CB -0.859 39.967 40.800 0.044 0.000 0.942 73 D HN 0.508 nan 8.370 nan 0.000 0.467 74 G N 0.643 109.380 108.800 -0.105 0.000 2.443 74 G HA2 -0.173 3.788 3.960 0.002 0.000 0.219 74 G HA3 -0.173 3.788 3.960 0.002 0.000 0.219 74 G C 1.662 176.452 174.900 -0.182 0.000 1.131 74 G CA 0.038 45.010 45.100 -0.214 0.000 0.775 74 G HN 0.274 nan 8.290 nan 0.000 0.547 75 L N 0.452 121.499 121.223 -0.293 0.000 2.456 75 L HA 0.060 4.402 4.340 0.002 0.000 0.224 75 L C 2.794 179.536 176.870 -0.213 0.000 1.148 75 L CA 0.579 55.217 54.840 -0.337 0.000 0.825 75 L CB -0.023 41.737 42.059 -0.497 0.000 0.937 75 L HN 0.322 nan 8.230 nan 0.000 0.450 76 A N -1.994 120.733 122.820 -0.155 0.000 2.348 76 A HA 0.060 4.381 4.320 0.002 0.000 0.224 76 A C 0.663 177.963 177.584 -0.473 0.000 1.227 76 A CA 0.053 51.932 52.037 -0.263 0.000 0.885 76 A CB -0.380 18.462 19.000 -0.264 0.000 0.933 76 A HN 0.445 nan 8.150 nan 0.000 0.506 77 H N -0.952 118.007 119.070 -0.184 0.000 2.575 77 H HA 0.347 4.904 4.556 0.002 0.000 0.256 77 H C 1.019 176.246 175.328 -0.168 0.000 1.162 77 H CA -0.295 55.645 56.048 -0.180 0.000 0.969 77 H CB 0.097 29.718 29.762 -0.235 0.000 1.796 77 H HN 0.265 nan 8.280 nan 0.000 0.607 78 L N -0.061 121.104 121.223 -0.097 0.000 2.261 78 L HA -0.166 4.175 4.340 0.002 0.000 0.216 78 L C 0.749 177.571 176.870 -0.080 0.000 1.114 78 L CA 1.481 56.258 54.840 -0.105 0.000 0.777 78 L CB -0.034 41.941 42.059 -0.139 0.000 0.910 78 L HN 0.371 nan 8.230 nan 0.000 0.440 79 D N -1.171 119.186 120.400 -0.072 0.000 2.355 79 D HA -0.069 4.572 4.640 0.002 0.000 0.218 79 D C 0.713 176.986 176.300 -0.046 0.000 1.004 79 D CA 0.450 54.416 54.000 -0.058 0.000 0.880 79 D CB 0.028 40.793 40.800 -0.059 0.000 0.911 79 D HN 0.115 nan 8.370 nan 0.000 0.528 80 N N 0.162 118.838 118.700 -0.040 0.000 2.673 80 N HA 0.131 4.872 4.740 0.002 0.000 0.265 80 N C 0.298 175.766 175.510 -0.070 0.000 1.709 80 N CA -0.061 52.961 53.050 -0.046 0.000 0.792 80 N CB 0.040 38.508 38.487 -0.031 0.000 1.286 80 N HN -0.060 nan 8.380 nan 0.000 0.506 81 L N 0.107 121.296 121.223 -0.057 0.000 2.046 81 L HA -0.087 4.254 4.340 0.002 0.000 0.208 81 L C 1.973 178.845 176.870 0.003 0.000 1.077 81 L CA 1.077 55.903 54.840 -0.024 0.000 0.747 81 L CB -0.108 41.978 42.059 0.045 0.000 0.896 81 L HN 0.272 nan 8.230 nan 0.000 0.432 82 K N 0.187 120.561 120.400 -0.042 0.000 2.032 82 K HA -0.130 4.191 4.320 0.002 0.000 0.209 82 K C 2.050 178.630 176.600 -0.034 0.000 1.048 82 K CA 1.493 57.739 56.287 -0.069 0.000 0.927 82 K CB -0.664 31.683 32.500 -0.255 0.000 0.712 82 K HN 0.345 nan 8.250 nan 0.000 0.441 83 G N -0.614 108.143 108.800 -0.071 0.000 2.422 83 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 83 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 83 G C 1.405 176.224 174.900 -0.136 0.000 1.146 83 G CA 1.376 46.434 45.100 -0.069 0.000 0.769 83 G HN 0.287 nan 8.290 nan 0.000 0.547 84 T N 0.661 115.057 114.554 -0.262 0.000 2.867 84 T HA -0.011 4.340 4.350 0.002 0.000 0.268 84 T C 1.490 175.871 174.700 -0.531 0.000 1.057 84 T CA 0.685 62.468 62.100 -0.528 0.000 1.136 84 T CB -0.195 68.162 68.868 -0.851 0.000 0.874 84 T HN 0.219 nan 8.240 nan 0.000 0.466 85 F N 0.623 120.507 119.950 -0.111 0.000 2.653 85 F HA 0.575 5.104 4.527 0.002 0.000 0.304 85 F C 1.999 177.783 175.800 -0.027 0.000 1.092 85 F CA -1.179 56.768 58.000 -0.088 0.000 1.279 85 F CB -0.665 38.260 39.000 -0.124 0.000 1.044 85 F HN 0.074 nan 8.300 nan 0.000 0.564 86 A N 0.497 123.391 122.820 0.124 0.000 1.873 86 A HA -0.290 4.031 4.320 0.002 0.000 0.218 86 A C 2.439 180.090 177.584 0.113 0.000 1.193 86 A CA 2.914 55.031 52.037 0.132 0.000 0.629 86 A CB -1.357 17.700 19.000 0.095 0.000 0.826 86 A HN 0.404 nan 8.150 nan 0.000 0.447 87 T N -2.368 112.234 114.554 0.080 0.000 2.746 87 T HA -0.113 4.238 4.350 0.002 0.000 0.267 87 T C 1.673 176.438 174.700 0.108 0.000 1.039 87 T CA 1.503 63.646 62.100 0.072 0.000 1.142 87 T CB -0.424 68.473 68.868 0.048 0.000 0.866 87 T HN 0.076 nan 8.240 nan 0.000 0.444 88 L N 1.488 122.802 121.223 0.152 0.000 2.131 88 L HA 0.093 4.434 4.340 0.002 0.000 0.210 88 L C 2.940 179.952 176.870 0.237 0.000 1.092 88 L CA 1.258 56.229 54.840 0.219 0.000 0.759 88 L CB -1.514 40.684 42.059 0.233 0.000 0.903 88 L HN 0.441 nan 8.230 nan 0.000 0.435 89 S N -0.793 115.006 115.700 0.165 0.000 2.355 89 S HA -0.170 4.301 4.470 0.002 0.000 0.222 89 S C 1.848 176.501 174.600 0.088 0.000 1.031 89 S CA 1.232 59.542 58.200 0.184 0.000 0.993 89 S CB 0.022 63.348 63.200 0.209 0.000 0.859 89 S HN 0.514 nan 8.310 nan 0.000 0.453 90 E N 0.397 120.628 120.200 0.051 0.000 2.058 90 E HA -0.177 4.174 4.350 0.002 0.000 0.194 90 E C 2.091 178.654 176.600 -0.061 0.000 0.997 90 E CA 1.444 57.829 56.400 -0.025 0.000 0.801 90 E CB -0.316 29.398 29.700 0.023 0.000 0.746 90 E HN 0.398 nan 8.360 nan 0.000 0.450 91 L N 0.578 121.807 121.223 0.010 0.000 2.046 91 L HA -0.180 4.161 4.340 0.002 0.000 0.208 91 L C 1.985 178.786 176.870 -0.114 0.000 1.077 91 L CA 1.966 56.782 54.840 -0.041 0.000 0.747 91 L CB -0.374 41.687 42.059 0.004 0.000 0.896 91 L HN 0.094 nan 8.230 nan 0.000 0.432 92 H N -2.106 116.937 119.070 -0.046 0.000 2.387 92 H HA -0.180 4.377 4.556 0.002 0.000 0.299 92 H C 2.395 177.621 175.328 -0.171 0.000 1.090 92 H CA 1.895 57.950 56.048 0.012 0.000 1.332 92 H CB -0.608 29.337 29.762 0.305 0.000 1.386 92 H HN 0.556 nan 8.280 nan 0.000 0.516 93 C N 0.373 119.412 119.300 -0.435 0.000 2.543 93 C HA -0.084 4.377 4.460 0.002 0.000 0.281 93 C C 2.193 176.944 174.990 -0.397 0.000 1.276 93 C CA 1.061 59.596 59.018 -0.806 0.000 1.700 93 C CB -0.474 26.420 27.740 -1.410 0.000 2.093 93 C HN 0.540 nan 8.230 nan 0.000 0.488 94 D N 0.197 120.412 120.400 -0.308 0.000 2.194 94 D HA -0.023 4.618 4.640 0.002 0.000 0.204 94 D C 2.111 178.251 176.300 -0.267 0.000 0.964 94 D CA 1.177 55.073 54.000 -0.175 0.000 0.846 94 D CB -0.202 40.563 40.800 -0.058 0.000 0.962 94 D HN 0.424 nan 8.370 nan 0.000 0.490 95 K N -0.489 119.699 120.400 -0.353 0.000 2.262 95 K HA 0.292 4.613 4.320 0.002 0.000 0.200 95 K C 1.903 178.146 176.600 -0.595 0.000 1.058 95 K CA 0.181 56.241 56.287 -0.379 0.000 0.974 95 K CB 0.231 32.611 32.500 -0.200 0.000 0.910 95 K HN 0.011 nan 8.250 nan 0.000 0.484 96 L N 0.336 121.248 121.223 -0.517 0.000 2.477 96 L HA 0.111 4.452 4.340 0.002 0.000 0.220 96 L C -0.417 176.294 176.870 -0.265 0.000 1.106 96 L CA -0.019 54.594 54.840 -0.377 0.000 0.851 96 L CB -0.348 41.497 42.059 -0.357 0.000 0.994 96 L HN 0.378 nan 8.230 nan 0.000 0.462 97 H N -0.653 118.407 119.070 -0.018 0.000 2.604 97 H HA -0.111 4.446 4.556 0.002 0.000 0.321 97 H C -0.286 175.118 175.328 0.126 0.000 1.132 97 H CA 0.131 56.210 56.048 0.052 0.000 1.129 97 H CB -2.134 27.666 29.762 0.064 0.000 1.526 97 H HN 0.053 nan 8.280 nan 0.000 0.415 98 V N 1.425 121.387 119.914 0.080 0.000 2.406 98 V HA 0.038 4.159 4.120 0.002 0.000 0.272 98 V C 1.031 177.103 176.094 -0.036 0.000 1.043 98 V CA -0.571 61.639 62.300 -0.149 0.000 0.915 98 V CB 1.819 33.451 31.823 -0.319 0.000 0.988 98 V HN 0.321 nan 8.190 nan 0.000 0.466 99 D N 7.543 127.922 120.400 -0.035 0.000 2.434 99 D HA 0.105 4.746 4.640 0.002 0.000 0.252 99 D C -1.540 174.478 176.300 -0.470 0.000 1.185 99 D CA -1.754 52.165 54.000 -0.136 0.000 0.886 99 D CB 1.836 42.612 40.800 -0.040 0.000 1.148 99 D HN 0.232 nan 8.370 nan 0.000 0.483 100 P HA -0.119 nan 4.420 nan 0.000 0.223 100 P C 0.940 177.880 177.300 -0.599 0.000 1.144 100 P CA 0.676 63.219 63.100 -0.929 0.000 0.783 100 P CB 0.312 31.626 31.700 -0.645 0.000 0.771 101 E N 0.365 120.346 120.200 -0.365 0.000 2.209 101 E HA -0.198 4.153 4.350 0.002 0.000 0.196 101 E C 1.465 177.921 176.600 -0.241 0.000 0.993 101 E CA 1.402 57.666 56.400 -0.227 0.000 0.819 101 E CB -1.024 28.582 29.700 -0.157 0.000 0.745 101 E HN 0.289 nan 8.360 nan 0.000 0.477 102 N N -1.056 117.441 118.700 -0.338 0.000 2.289 102 N HA -0.114 4.627 4.740 0.002 0.000 0.184 102 N C 0.995 176.416 175.510 -0.147 0.000 1.016 102 N CA 0.941 53.843 53.050 -0.246 0.000 0.872 102 N CB -0.140 38.209 38.487 -0.231 0.000 0.973 102 N HN 0.143 nan 8.380 nan 0.000 0.433 103 F N 1.104 120.990 119.950 -0.108 0.000 2.171 103 F HA -0.015 4.513 4.527 0.002 0.000 0.300 103 F C 2.162 177.910 175.800 -0.087 0.000 1.090 103 F CA 0.788 58.722 58.000 -0.110 0.000 1.293 103 F CB -0.560 38.352 39.000 -0.147 0.000 1.013 103 F HN -0.045 nan 8.300 nan 0.000 0.486 104 R N 0.107 120.651 120.500 0.073 0.000 2.075 104 R HA -0.082 4.259 4.340 0.002 0.000 0.232 104 R C 2.262 178.550 176.300 -0.019 0.000 1.126 104 R CA 1.067 57.180 56.100 0.022 0.000 0.963 104 R CB -0.651 29.640 30.300 -0.014 0.000 0.858 104 R HN 0.277 nan 8.270 nan 0.000 0.435 105 L N 0.364 121.531 121.223 -0.094 0.000 2.042 105 L HA -0.212 4.129 4.340 0.002 0.000 0.210 105 L C 2.350 179.201 176.870 -0.033 0.000 1.076 105 L CA 0.825 55.559 54.840 -0.178 0.000 0.749 105 L CB -0.490 41.335 42.059 -0.390 0.000 0.893 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 L N 0.372 121.605 121.223 0.017 0.000 2.046 106 L HA -0.061 4.280 4.340 0.002 0.000 0.208 106 L C 2.386 179.267 176.870 0.019 0.000 1.077 106 L CA 2.112 56.979 54.840 0.045 0.000 0.747 106 L CB -1.270 40.828 42.059 0.065 0.000 0.896 106 L HN 0.141 nan 8.230 nan 0.000 0.432 107 G N -0.454 108.362 108.800 0.027 0.000 2.529 107 G HA2 -0.375 3.586 3.960 0.002 0.000 0.219 107 G HA3 -0.375 3.586 3.960 0.002 0.000 0.219 107 G C 1.478 176.410 174.900 0.054 0.000 1.177 107 G CA 1.033 46.154 45.100 0.035 0.000 0.773 107 G HN 0.469 nan 8.290 nan 0.000 0.573 108 N N 0.204 118.942 118.700 0.064 0.000 2.142 108 N HA -0.082 4.660 4.740 0.002 0.000 0.186 108 N C 2.362 177.928 175.510 0.093 0.000 1.023 108 N CA 1.071 54.174 53.050 0.089 0.000 0.852 108 N CB -0.574 37.968 38.487 0.090 0.000 0.998 108 N HN 0.205 nan 8.380 nan 0.000 0.424 109 V N 1.463 121.437 119.914 0.101 0.000 2.287 109 V HA -0.197 3.924 4.120 0.002 0.000 0.248 109 V C 2.387 178.493 176.094 0.019 0.000 1.053 109 V CA 1.134 63.487 62.300 0.090 0.000 1.027 109 V CB -0.606 31.287 31.823 0.117 0.000 0.646 109 V HN 0.214 nan 8.190 nan 0.000 0.447 110 L N 0.056 121.271 121.223 -0.014 0.000 2.013 110 L HA -0.158 4.183 4.340 0.002 0.000 0.212 110 L C 2.359 179.186 176.870 -0.071 0.000 1.073 110 L CA 1.954 56.751 54.840 -0.072 0.000 0.753 110 L CB -0.596 41.377 42.059 -0.143 0.000 0.890 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.195 118.717 119.914 -0.003 0.000 2.343 111 V HA -0.348 3.773 4.120 0.002 0.000 0.247 111 V C 2.622 178.664 176.094 -0.087 0.000 1.051 111 V CA 1.884 64.195 62.300 0.019 0.000 1.036 111 V CB -0.700 31.235 31.823 0.187 0.000 0.654 111 V HN 0.670 nan 8.190 nan 0.000 0.451 112 C N -0.884 118.409 119.300 -0.013 0.000 2.422 112 C HA -0.090 4.371 4.460 0.002 0.000 0.279 112 C C 2.729 177.692 174.990 -0.044 0.000 1.305 112 C CA 0.695 59.709 59.018 -0.007 0.000 1.757 112 C CB -0.806 26.959 27.740 0.042 0.000 1.962 112 C HN 0.444 nan 8.230 nan 0.000 0.499 113 V N 0.938 120.809 119.914 -0.071 0.000 2.343 113 V HA -0.210 3.911 4.120 0.002 0.000 0.247 113 V C 2.333 178.362 176.094 -0.108 0.000 1.051 113 V CA 1.835 64.094 62.300 -0.069 0.000 1.036 113 V CB -0.557 31.198 31.823 -0.113 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N 0.059 121.111 121.223 -0.285 0.000 2.046 114 L HA -0.168 4.174 4.340 0.002 0.000 0.208 114 L C 2.695 179.259 176.870 -0.510 0.000 1.077 114 L CA 1.640 56.243 54.840 -0.394 0.000 0.747 114 L CB -0.790 40.865 42.059 -0.673 0.000 0.896 114 L HN 0.361 nan 8.230 nan 0.000 0.432 115 A N -0.757 121.609 122.820 -0.756 0.000 1.930 115 A HA -0.276 4.046 4.320 0.002 0.000 0.217 115 A C 2.122 179.695 177.584 -0.019 0.000 1.175 115 A CA 1.750 53.570 52.037 -0.361 0.000 0.627 115 A CB -0.885 18.056 19.000 -0.098 0.000 0.815 115 A HN 0.566 nan 8.150 nan 0.000 0.443 116 H N -1.769 117.246 119.070 -0.093 0.000 2.387 116 H HA -0.142 4.415 4.556 0.002 0.000 0.299 116 H C 2.074 177.342 175.328 -0.099 0.000 1.090 116 H CA 1.896 57.908 56.048 -0.059 0.000 1.332 116 H CB -0.121 29.614 29.762 -0.045 0.000 1.386 116 H HN 0.654 nan 8.280 nan 0.000 0.516 117 H N -1.351 117.732 119.070 0.022 0.000 2.372 117 H HA -0.070 4.487 4.556 0.002 0.000 0.301 117 H C 1.213 176.325 175.328 -0.360 0.000 1.065 117 H CA 1.298 57.214 56.048 -0.220 0.000 1.364 117 H CB 0.168 29.618 29.762 -0.521 0.000 1.406 117 H HN 0.410 nan 8.280 nan 0.000 0.521 118 F N 0.217 120.221 119.950 0.090 0.000 2.754 118 F HA 0.151 4.679 4.527 0.002 0.000 0.297 118 F C 1.992 177.845 175.800 0.088 0.000 1.122 118 F CA 0.518 58.568 58.000 0.084 0.000 1.400 118 F CB 0.039 39.106 39.000 0.111 0.000 1.117 118 F HN 0.234 nan 8.300 nan 0.000 0.587 119 G N 1.296 110.212 108.800 0.193 0.000 2.665 119 G HA2 -0.425 3.536 3.960 0.002 0.000 0.326 119 G HA3 -0.425 3.536 3.960 0.002 0.000 0.326 119 G C 1.561 176.571 174.900 0.183 0.000 1.231 119 G CA 0.800 45.978 45.100 0.129 0.000 0.992 119 G HN 0.194 nan 8.290 nan 0.000 0.549 120 K N 1.013 121.495 120.400 0.136 0.000 2.152 120 K HA -0.087 4.234 4.320 0.002 0.000 0.206 120 K C 2.291 178.974 176.600 0.139 0.000 1.048 120 K CA 1.668 58.026 56.287 0.117 0.000 0.933 120 K CB -0.285 32.266 32.500 0.085 0.000 0.721 120 K HN 0.718 nan 8.250 nan 0.000 0.447 121 E N -0.272 120.041 120.200 0.188 0.000 2.274 121 E HA -0.082 4.269 4.350 0.002 0.000 0.194 121 E C -0.095 176.612 176.600 0.178 0.000 0.996 121 E CA 0.004 56.503 56.400 0.165 0.000 0.840 121 E CB 0.069 29.888 29.700 0.198 0.000 0.772 121 E HN 0.063 nan 8.360 nan 0.000 0.491 122 F N 2.401 122.406 119.950 0.091 0.000 2.640 122 F HA 0.065 4.593 4.527 0.001 0.000 0.354 122 F C 0.394 176.233 175.800 0.066 0.000 1.213 122 F CA -0.297 57.745 58.000 0.070 0.000 1.314 122 F CB -0.409 38.657 39.000 0.111 0.000 1.679 122 F HN -0.216 nan 8.300 nan 0.000 0.622 123 T N 0.769 115.269 114.554 -0.090 0.000 2.788 123 T HA 0.236 4.587 4.350 0.002 0.000 0.287 123 T C -1.579 173.019 174.700 -0.170 0.000 1.007 123 T CA -1.522 60.529 62.100 -0.081 0.000 1.005 123 T CB 1.196 70.037 68.868 -0.044 0.000 1.012 123 T HN 0.109 nan 8.240 nan 0.000 0.530 124 P HA -0.028 nan 4.420 nan 0.000 0.215 124 P C -1.458 175.785 177.300 -0.096 0.000 1.157 124 P CA 1.347 64.401 63.100 -0.075 0.000 0.874 124 P CB -1.253 30.431 31.700 -0.026 0.000 0.790 125 P HA -0.108 nan 4.420 nan 0.000 0.216 125 P C 1.623 178.860 177.300 -0.105 0.000 1.150 125 P CA 1.072 64.129 63.100 -0.072 0.000 0.837 125 P CB -0.493 31.175 31.700 -0.052 0.000 0.786 126 V N 0.004 119.818 119.914 -0.166 0.000 2.358 126 V HA -0.270 3.852 4.120 0.002 0.000 0.246 126 V C 2.740 178.680 176.094 -0.256 0.000 1.047 126 V CA 1.920 64.105 62.300 -0.191 0.000 1.035 126 V CB -1.307 30.373 31.823 -0.238 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.216 119.701 119.800 -0.526 0.000 2.061 127 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 127 Q C 2.254 178.244 176.000 -0.017 0.000 0.984 127 Q CA 2.303 57.895 55.803 -0.352 0.000 0.846 127 Q CB -0.325 28.266 28.738 -0.245 0.000 0.902 127 Q HN 0.618 nan 8.270 nan 0.000 0.421 128 A N 0.675 123.471 122.820 -0.039 0.000 1.940 128 A HA -0.142 4.179 4.320 0.002 0.000 0.219 128 A C 2.266 179.856 177.584 0.010 0.000 1.176 128 A CA 1.814 53.853 52.037 0.003 0.000 0.631 128 A CB -0.947 18.046 19.000 -0.012 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.446 129 A N -1.802 121.005 122.820 -0.022 0.000 1.930 129 A HA -0.036 4.285 4.320 0.002 0.000 0.217 129 A C 2.065 179.604 177.584 -0.076 0.000 1.175 129 A CA 1.412 53.405 52.037 -0.073 0.000 0.627 129 A CB -0.729 18.192 19.000 -0.131 0.000 0.815 129 A HN 0.565 nan 8.150 nan 0.000 0.443 130 Y N 0.308 120.627 120.300 0.030 0.000 2.293 130 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 130 Y C 2.775 178.745 175.900 0.118 0.000 1.137 130 Y CA 1.666 59.838 58.100 0.120 0.000 1.202 130 Y CB 0.034 38.647 38.460 0.254 0.000 0.990 130 Y HN 0.331 nan 8.280 nan 0.000 0.537 131 Q N 0.332 120.256 119.800 0.207 0.000 2.167 131 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 131 Q C 1.960 178.017 176.000 0.096 0.000 0.970 131 Q CA 1.197 57.091 55.803 0.151 0.000 0.855 131 Q CB -0.210 28.596 28.738 0.114 0.000 0.911 131 Q HN 0.519 nan 8.270 nan 0.000 0.438 132 K N 0.088 120.521 120.400 0.054 0.000 2.057 132 K HA -0.064 4.257 4.320 0.002 0.000 0.206 132 K C 2.209 178.814 176.600 0.008 0.000 1.050 132 K CA 1.075 57.375 56.287 0.021 0.000 0.935 132 K CB -0.011 32.485 32.500 -0.006 0.000 0.715 132 K HN -0.012 nan 8.250 nan 0.000 0.439 133 V N 1.012 120.920 119.914 -0.009 0.000 2.307 133 V HA -0.195 3.927 4.120 0.002 0.000 0.245 133 V C 2.257 178.389 176.094 0.063 0.000 1.045 133 V CA 1.366 63.646 62.300 -0.033 0.000 1.024 133 V CB -0.223 31.527 31.823 -0.121 0.000 0.651 133 V HN 0.078 nan 8.190 nan 0.000 0.449 134 V N 0.140 120.157 119.914 0.172 0.000 2.490 134 V HA -0.229 3.892 4.120 0.002 0.000 0.250 134 V C 2.599 178.755 176.094 0.104 0.000 1.061 134 V CA 1.964 64.389 62.300 0.208 0.000 1.064 134 V CB -0.720 31.229 31.823 0.211 0.000 0.670 134 V HN 0.562 nan 8.190 nan 0.000 0.461 135 A N 0.022 122.884 122.820 0.070 0.000 1.929 135 A HA 0.024 4.345 4.320 0.002 0.000 0.216 135 A C 2.401 179.993 177.584 0.013 0.000 1.176 135 A CA 1.545 53.606 52.037 0.040 0.000 0.628 135 A CB -1.070 17.952 19.000 0.037 0.000 0.816 135 A HN 0.501 nan 8.150 nan 0.000 0.444 136 G N -0.205 108.597 108.800 0.003 0.000 2.491 136 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 136 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 136 G C 1.532 176.405 174.900 -0.045 0.000 1.180 136 G CA 1.415 46.503 45.100 -0.021 0.000 0.774 136 G HN 0.304 nan 8.290 nan 0.000 0.562 137 V N 1.556 121.430 119.914 -0.068 0.000 2.343 137 V HA -0.126 3.995 4.120 0.002 0.000 0.247 137 V C 3.349 179.284 176.094 -0.266 0.000 1.051 137 V CA 2.050 64.236 62.300 -0.190 0.000 1.036 137 V CB -0.898 30.820 31.823 -0.174 0.000 0.654 137 V HN 0.503 nan 8.190 nan 0.000 0.451 138 A N 0.294 123.032 122.820 -0.136 0.000 1.883 138 A HA -0.314 4.007 4.320 0.002 0.000 0.217 138 A C 2.038 179.590 177.584 -0.053 0.000 1.186 138 A CA 2.510 54.494 52.037 -0.089 0.000 0.624 138 A CB -0.934 18.097 19.000 0.051 0.000 0.822 138 A HN 0.702 nan 8.150 nan 0.000 0.444 139 N N -0.196 118.487 118.700 -0.028 0.000 2.166 139 N HA -0.050 4.691 4.740 0.002 0.000 0.186 139 N C 1.902 177.421 175.510 0.016 0.000 1.019 139 N CA 0.985 54.038 53.050 0.005 0.000 0.856 139 N CB -0.225 38.265 38.487 0.006 0.000 0.993 139 N HN 0.516 nan 8.380 nan 0.000 0.426 140 A N 0.900 123.702 122.820 -0.029 0.000 1.929 140 A HA -0.010 4.311 4.320 0.002 0.000 0.216 140 A C 2.063 179.658 177.584 0.017 0.000 1.176 140 A CA 0.809 52.858 52.037 0.021 0.000 0.628 140 A CB -0.484 18.566 19.000 0.085 0.000 0.816 140 A HN 0.178 nan 8.150 nan 0.000 0.444 141 L N -1.013 120.083 121.223 -0.212 0.000 2.217 141 L HA -0.103 4.238 4.340 0.002 0.000 0.211 141 L C 2.740 179.651 176.870 0.068 0.000 1.107 141 L CA 0.839 55.484 54.840 -0.325 0.000 0.783 141 L CB -0.223 41.160 42.059 -1.128 0.000 0.919 141 L HN 0.438 nan 8.230 nan 0.000 0.442 142 A N -1.897 120.986 122.820 0.106 0.000 2.178 142 A HA -0.141 4.180 4.320 0.002 0.000 0.211 142 A C 2.098 179.835 177.584 0.255 0.000 1.157 142 A CA 0.249 52.338 52.037 0.086 0.000 0.780 142 A CB -0.711 18.263 19.000 -0.043 0.000 0.828 142 A HN 0.449 nan 8.150 nan 0.000 0.476 143 H N 0.425 119.587 119.070 0.152 0.000 2.387 143 H HA -0.066 4.491 4.556 0.002 0.000 0.299 143 H C 0.601 176.038 175.328 0.182 0.000 1.099 143 H CA 1.488 57.617 56.048 0.135 0.000 1.315 143 H CB 0.223 30.040 29.762 0.093 0.000 1.380 143 H HN 0.182 nan 8.280 nan 0.000 0.513 144 K N 0.764 121.233 120.400 0.116 0.000 2.437 144 K HA 0.012 4.333 4.320 0.002 0.000 0.198 144 K C -0.527 176.114 176.600 0.068 0.000 1.024 144 K CA -0.211 56.085 56.287 0.015 0.000 1.148 144 K CB -0.461 32.073 32.500 0.057 0.000 0.860 144 K HN 0.242 nan 8.250 nan 0.000 0.515 145 Y N 1.899 122.180 120.300 -0.031 0.000 2.511 145 Y HA -0.003 4.548 4.550 0.002 0.000 0.332 145 Y C 1.161 177.024 175.900 -0.063 0.000 1.177 145 Y CA 0.161 58.208 58.100 -0.089 0.000 1.422 145 Y CB 0.297 38.738 38.460 -0.032 0.000 1.271 145 Y HN 0.297 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.117 119.070 0.078 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.075 56.048 0.046 0.000 1.023 146 H CB 0.000 29.764 29.762 0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496