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 1qsh_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.112 176.094 0.031 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 H N 0.968 120.013 119.070 -0.042 0.000 2.762 2 H HA 0.786 5.343 4.556 0.001 0.000 0.310 2 H C -2.197 173.105 175.328 -0.043 0.000 1.004 2 H CA -0.547 55.477 56.048 -0.040 0.000 1.267 2 H CB 1.400 31.144 29.762 -0.030 0.000 1.437 2 H HN 0.624 nan 8.280 nan 0.000 0.498 3 L N 3.884 124.789 121.223 -0.530 0.000 2.342 3 L HA 0.261 4.602 4.340 0.001 0.000 0.271 3 L C 0.843 177.410 176.870 -0.504 0.000 1.008 3 L CA -0.796 53.746 54.840 -0.496 0.000 0.818 3 L CB 2.132 44.032 42.059 -0.264 0.000 1.296 3 L HN 0.710 nan 8.230 nan 0.000 0.427 4 T N -1.166 113.161 114.554 -0.378 0.000 2.898 4 T HA 0.217 4.567 4.350 0.001 0.000 0.301 4 T C -1.930 172.694 174.700 -0.127 0.000 1.049 4 T CA -1.366 60.621 62.100 -0.189 0.000 1.095 4 T CB 0.933 69.740 68.868 -0.102 0.000 0.976 4 T HN 0.374 nan 8.240 nan 0.000 0.539 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 1.598 178.861 177.300 -0.062 0.000 1.151 5 P CA 1.227 64.292 63.100 -0.058 0.000 0.849 5 P CB 0.051 31.732 31.700 -0.033 0.000 0.787 6 E N 0.261 120.426 120.200 -0.057 0.000 2.077 6 E HA -0.197 4.154 4.350 0.001 0.000 0.193 6 E C 1.824 178.385 176.600 -0.065 0.000 0.989 6 E CA 1.390 57.760 56.400 -0.051 0.000 0.800 6 E CB -1.153 28.523 29.700 -0.041 0.000 0.746 6 E HN 0.439 nan 8.360 nan 0.000 0.452 7 E N 1.059 121.205 120.200 -0.090 0.000 2.107 7 E HA -0.055 4.296 4.350 0.001 0.000 0.191 7 E C 2.122 178.646 176.600 -0.126 0.000 0.982 7 E CA 0.583 56.918 56.400 -0.109 0.000 0.809 7 E CB -0.009 29.610 29.700 -0.135 0.000 0.756 7 E HN 0.205 nan 8.360 nan 0.000 0.459 8 K N 0.741 121.063 120.400 -0.129 0.000 2.032 8 K HA -0.157 4.164 4.320 0.001 0.000 0.209 8 K C 2.531 179.073 176.600 -0.096 0.000 1.048 8 K CA 1.647 57.855 56.287 -0.131 0.000 0.927 8 K CB -0.264 32.167 32.500 -0.114 0.000 0.712 8 K HN 0.084 nan 8.250 nan 0.000 0.441 9 S N 0.851 116.511 115.700 -0.067 0.000 2.383 9 S HA -0.103 4.367 4.470 0.001 0.000 0.227 9 S C 2.259 176.846 174.600 -0.022 0.000 1.026 9 S CA 1.044 59.221 58.200 -0.039 0.000 0.981 9 S CB -0.156 63.026 63.200 -0.029 0.000 0.818 9 S HN 0.295 nan 8.310 nan 0.000 0.472 10 A N 1.370 124.173 122.820 -0.030 0.000 1.902 10 A HA 0.084 4.405 4.320 0.001 0.000 0.217 10 A C 2.435 180.050 177.584 0.051 0.000 1.181 10 A CA 1.633 53.672 52.037 0.003 0.000 0.623 10 A CB -1.150 17.844 19.000 -0.011 0.000 0.818 10 A HN 0.475 nan 8.150 nan 0.000 0.443 11 V N -0.352 119.537 119.914 -0.042 0.000 2.261 11 V HA -0.235 3.886 4.120 0.001 0.000 0.246 11 V C 2.778 178.917 176.094 0.076 0.000 1.047 11 V CA 2.547 64.773 62.300 -0.124 0.000 1.015 11 V CB -1.229 30.341 31.823 -0.421 0.000 0.642 11 V HN 0.604 nan 8.190 nan 0.000 0.446 12 T N 0.272 114.844 114.554 0.030 0.000 2.708 12 T HA -0.168 4.182 4.350 0.001 0.000 0.266 12 T C 2.056 176.840 174.700 0.140 0.000 1.037 12 T CA 1.652 63.803 62.100 0.086 0.000 1.146 12 T CB -0.474 68.402 68.868 0.013 0.000 0.865 12 T HN 0.570 nan 8.240 nan 0.000 0.435 13 A N 1.182 124.055 122.820 0.088 0.000 1.865 13 A HA -0.061 4.260 4.320 0.001 0.000 0.217 13 A C 2.275 179.899 177.584 0.066 0.000 1.191 13 A CA 1.553 53.629 52.037 0.064 0.000 0.623 13 A CB -0.961 18.056 19.000 0.030 0.000 0.826 13 A HN 0.413 nan 8.150 nan 0.000 0.444 14 L N -1.382 119.890 121.223 0.082 0.000 2.056 14 L HA -0.125 4.216 4.340 0.001 0.000 0.207 14 L C 2.336 179.261 176.870 0.092 0.000 1.078 14 L CA 1.703 56.510 54.840 -0.056 0.000 0.749 14 L CB -0.461 41.559 42.059 -0.066 0.000 0.901 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.356 121.732 121.300 0.126 0.000 2.350 15 W HA -0.178 4.483 4.660 0.001 0.000 0.289 15 W C 1.915 178.508 176.519 0.123 0.000 1.215 15 W CA 1.385 58.834 57.345 0.174 0.000 1.236 15 W CB -0.361 29.222 29.460 0.204 0.000 1.130 15 W HN 0.400 nan 8.180 nan 0.000 0.541 16 G N 0.405 109.305 108.800 0.166 0.000 2.498 16 G HA2 -0.257 3.704 3.960 0.001 0.000 0.219 16 G HA3 -0.257 3.704 3.960 0.001 0.000 0.219 16 G C 1.445 176.359 174.900 0.023 0.000 1.119 16 G CA 0.568 45.715 45.100 0.078 0.000 0.766 16 G HN 0.263 nan 8.290 nan 0.000 0.552 17 K N -0.284 120.138 120.400 0.037 0.000 2.374 17 K HA 0.227 4.548 4.320 0.001 0.000 0.196 17 K C 0.062 176.738 176.600 0.126 0.000 1.023 17 K CA -0.287 56.072 56.287 0.120 0.000 1.103 17 K CB 1.040 33.695 32.500 0.257 0.000 0.848 17 K HN 0.112 nan 8.250 nan 0.000 0.528 18 V N 2.848 122.723 119.914 -0.065 0.000 2.530 18 V HA 0.026 4.147 4.120 0.001 0.000 0.282 18 V C 0.119 176.049 176.094 -0.272 0.000 1.048 18 V CA -0.805 61.337 62.300 -0.262 0.000 0.997 18 V CB 1.027 32.342 31.823 -0.847 0.000 0.987 18 V HN 0.236 nan 8.190 nan 0.000 0.477 19 N N 4.725 123.304 118.700 -0.200 0.000 2.469 19 N HA 0.126 4.866 4.740 0.001 0.000 0.239 19 N C 0.785 176.194 175.510 -0.167 0.000 1.053 19 N CA -0.037 52.930 53.050 -0.138 0.000 0.937 19 N CB 1.536 39.971 38.487 -0.087 0.000 1.163 19 N HN 0.375 nan 8.380 nan 0.000 0.509 20 V N 3.223 123.048 119.914 -0.149 0.000 2.282 20 V HA -0.258 3.863 4.120 0.001 0.000 0.249 20 V C 1.505 177.579 176.094 -0.033 0.000 1.057 20 V CA 1.822 64.073 62.300 -0.081 0.000 1.032 20 V CB -0.376 31.474 31.823 0.045 0.000 0.645 20 V HN 0.562 nan 8.190 nan 0.000 0.447 21 D N -0.540 119.846 120.400 -0.023 0.000 2.117 21 D HA -0.174 4.467 4.640 0.001 0.000 0.197 21 D C 2.212 178.490 176.300 -0.036 0.000 0.987 21 D CA 1.554 55.544 54.000 -0.017 0.000 0.829 21 D CB -0.206 40.587 40.800 -0.012 0.000 0.961 21 D HN 0.662 nan 8.370 nan 0.000 0.460 22 E N 0.495 120.665 120.200 -0.050 0.000 2.028 22 E HA -0.139 4.211 4.350 0.001 0.000 0.191 22 E C 2.023 178.582 176.600 -0.069 0.000 0.988 22 E CA 0.939 57.312 56.400 -0.045 0.000 0.799 22 E CB 0.058 29.738 29.700 -0.033 0.000 0.755 22 E HN 0.015 nan 8.360 nan 0.000 0.447 23 V N 1.008 120.842 119.914 -0.134 0.000 2.407 23 V HA -0.179 3.942 4.120 0.001 0.000 0.248 23 V C 2.434 178.449 176.094 -0.132 0.000 1.055 23 V CA 1.840 64.006 62.300 -0.224 0.000 1.049 23 V CB -0.856 30.761 31.823 -0.343 0.000 0.662 23 V HN 0.528 nan 8.190 nan 0.000 0.455 24 G N 0.125 108.880 108.800 -0.074 0.000 2.421 24 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 24 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 24 G C 1.634 176.505 174.900 -0.048 0.000 1.171 24 G CA 0.905 45.980 45.100 -0.043 0.000 0.775 24 G HN 0.573 nan 8.290 nan 0.000 0.543 25 G N 0.138 108.912 108.800 -0.044 0.000 2.422 25 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 25 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 25 G C 1.551 176.428 174.900 -0.038 0.000 1.146 25 G CA 1.128 46.206 45.100 -0.037 0.000 0.769 25 G HN 0.520 nan 8.290 nan 0.000 0.547 26 E N 0.214 120.387 120.200 -0.045 0.000 2.072 26 E HA 0.009 4.360 4.350 0.001 0.000 0.191 26 E C 2.811 179.380 176.600 -0.052 0.000 0.985 26 E CA 0.807 57.184 56.400 -0.038 0.000 0.801 26 E CB -0.140 29.544 29.700 -0.027 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 A N 0.836 123.613 122.820 -0.071 0.000 1.898 27 A HA -0.139 4.182 4.320 0.001 0.000 0.216 27 A C 2.090 179.652 177.584 -0.037 0.000 1.181 27 A CA 0.953 52.951 52.037 -0.065 0.000 0.620 27 A CB -0.566 18.379 19.000 -0.091 0.000 0.819 27 A HN 0.334 nan 8.150 nan 0.000 0.442 28 L N 0.093 121.294 121.223 -0.035 0.000 2.046 28 L HA -0.015 4.325 4.340 0.001 0.000 0.208 28 L C 2.449 179.299 176.870 -0.033 0.000 1.077 28 L CA 2.184 57.011 54.840 -0.023 0.000 0.747 28 L CB -0.935 41.111 42.059 -0.022 0.000 0.896 28 L HN 0.323 nan 8.230 nan 0.000 0.432 29 G N -0.973 107.805 108.800 -0.035 0.000 2.421 29 G HA2 -0.266 3.694 3.960 0.001 0.000 0.216 29 G HA3 -0.266 3.694 3.960 0.001 0.000 0.216 29 G C 1.764 176.640 174.900 -0.040 0.000 1.171 29 G CA 0.786 45.865 45.100 -0.034 0.000 0.775 29 G HN 0.363 nan 8.290 nan 0.000 0.543 30 R N -0.606 119.868 120.500 -0.043 0.000 2.096 30 R HA 0.019 4.359 4.340 0.001 0.000 0.235 30 R C 2.503 178.769 176.300 -0.056 0.000 1.127 30 R CA 1.044 57.108 56.100 -0.061 0.000 0.968 30 R CB -0.509 29.754 30.300 -0.062 0.000 0.861 30 R HN 0.374 nan 8.270 nan 0.000 0.440 31 L N 0.852 122.073 121.223 -0.003 0.000 2.012 31 L HA -0.182 4.159 4.340 0.001 0.000 0.210 31 L C 1.799 178.670 176.870 0.002 0.000 1.073 31 L CA 1.712 56.590 54.840 0.062 0.000 0.748 31 L CB -0.331 41.775 42.059 0.078 0.000 0.891 31 L HN 0.063 nan 8.230 nan 0.000 0.431 32 L N -1.436 119.779 121.223 -0.015 0.000 2.201 32 L HA -0.115 4.225 4.340 0.001 0.000 0.212 32 L C 2.295 179.125 176.870 -0.066 0.000 1.105 32 L CA 1.093 55.922 54.840 -0.017 0.000 0.775 32 L CB -0.758 41.304 42.059 0.005 0.000 0.913 32 L HN 0.117 nan 8.230 nan 0.000 0.440 33 V N -2.104 117.753 119.914 -0.095 0.000 2.500 33 V HA -0.100 4.021 4.120 0.001 0.000 0.243 33 V C 2.176 178.144 176.094 -0.210 0.000 1.039 33 V CA 0.930 63.160 62.300 -0.118 0.000 1.053 33 V CB 0.185 31.948 31.823 -0.099 0.000 0.695 33 V HN 0.177 nan 8.190 nan 0.000 0.463 34 V N -1.535 118.182 119.914 -0.329 0.000 2.535 34 V HA -0.032 4.088 4.120 0.001 0.000 0.246 34 V C 0.599 176.138 176.094 -0.925 0.000 1.045 34 V CA 1.128 63.050 62.300 -0.629 0.000 1.058 34 V CB -0.408 30.950 31.823 -0.775 0.000 0.689 34 V HN 0.585 nan 8.190 nan 0.000 0.461 35 Y N -0.159 119.883 120.300 -0.430 0.000 2.787 35 Y HA 0.410 4.961 4.550 0.001 0.000 0.352 35 Y C -1.875 173.496 175.900 -0.882 0.000 1.027 35 Y CA -3.065 54.391 58.100 -1.074 0.000 1.219 35 Y CB 0.511 38.305 38.460 -1.111 0.000 1.110 35 Y HN 0.147 nan 8.280 nan 0.000 0.614 36 P HA -0.201 nan 4.420 nan 0.000 0.218 36 P C 1.250 178.575 177.300 0.040 0.000 1.146 36 P CA 1.631 64.689 63.100 -0.071 0.000 0.813 36 P CB -0.086 31.644 31.700 0.050 0.000 0.778 37 W N 0.420 121.773 121.300 0.089 0.000 2.421 37 W HA -0.089 4.572 4.660 0.001 0.000 0.270 37 W C 1.547 178.085 176.519 0.032 0.000 1.233 37 W CA 1.416 58.783 57.345 0.036 0.000 1.226 37 W CB -2.487 26.989 29.460 0.026 0.000 1.121 37 W HN -0.037 nan 8.180 nan 0.000 0.579 38 T N -1.632 112.888 114.554 -0.057 0.000 3.072 38 T HA -0.119 4.232 4.350 0.001 0.000 0.266 38 T C 1.486 176.342 174.700 0.260 0.000 1.127 38 T CA 1.284 63.467 62.100 0.137 0.000 1.107 38 T CB -0.466 68.459 68.868 0.095 0.000 0.910 38 T HN 0.472 nan 8.240 nan 0.000 0.513 39 Q N 1.017 120.910 119.800 0.156 0.000 2.364 39 Q HA -0.043 4.298 4.340 0.001 0.000 0.207 39 Q C 2.532 178.539 176.000 0.012 0.000 0.970 39 Q CA 0.834 56.759 55.803 0.203 0.000 0.888 39 Q CB -0.278 28.531 28.738 0.118 0.000 0.951 39 Q HN 0.747 nan 8.270 nan 0.000 0.469 40 R N 0.112 120.508 120.500 -0.173 0.000 2.211 40 R HA -0.168 4.173 4.340 0.001 0.000 0.240 40 R C 0.964 176.903 176.300 -0.602 0.000 1.144 40 R CA 1.534 57.392 56.100 -0.404 0.000 0.992 40 R CB -0.453 29.527 30.300 -0.534 0.000 0.869 40 R HN 0.237 nan 8.270 nan 0.000 0.462 41 F N -0.500 119.136 119.950 -0.524 0.000 2.776 41 F HA 0.254 4.781 4.527 0.001 0.000 0.300 41 F C 0.689 175.819 175.800 -1.117 0.000 1.116 41 F CA -0.002 57.477 58.000 -0.869 0.000 1.375 41 F CB 0.374 38.596 39.000 -1.296 0.000 1.109 41 F HN -0.120 nan 8.300 nan 0.000 0.585 42 F N 0.234 120.028 119.950 -0.261 0.000 2.772 42 F HA 0.154 4.681 4.527 0.001 0.000 0.302 42 F C 1.729 177.316 175.800 -0.355 0.000 1.136 42 F CA -0.466 57.133 58.000 -0.668 0.000 1.322 42 F CB -0.427 38.100 39.000 -0.788 0.000 0.967 42 F HN 0.030 nan 8.300 nan 0.000 0.513 43 E N 0.068 120.206 120.200 -0.104 0.000 2.265 43 E HA -0.204 4.146 4.350 0.001 0.000 0.196 43 E C 1.796 178.433 176.600 0.062 0.000 0.996 43 E CA 1.522 57.918 56.400 -0.008 0.000 0.832 43 E CB -0.308 29.373 29.700 -0.031 0.000 0.756 43 E HN 0.385 nan 8.360 nan 0.000 0.491 44 S N -0.249 115.500 115.700 0.081 0.000 2.603 44 S HA 0.071 4.541 4.470 0.001 0.000 0.220 44 S C 1.332 176.165 174.600 0.388 0.000 0.967 44 S CA -0.296 58.020 58.200 0.194 0.000 0.920 44 S CB -0.673 62.639 63.200 0.188 0.000 0.773 44 S HN 0.375 nan 8.310 nan 0.000 0.529 45 F N 2.104 122.122 119.950 0.112 0.000 2.780 45 F HA 0.303 4.831 4.527 0.001 0.000 0.299 45 F C 1.953 177.790 175.800 0.061 0.000 1.146 45 F CA -0.076 57.980 58.000 0.092 0.000 1.428 45 F CB 0.022 39.089 39.000 0.111 0.000 1.115 45 F HN 0.580 nan 8.300 nan 0.000 0.583 46 G N 0.734 109.675 108.800 0.235 0.000 2.513 46 G HA2 -0.278 3.682 3.960 0.001 0.000 0.227 46 G HA3 -0.278 3.682 3.960 0.001 0.000 0.227 46 G C -1.027 173.943 174.900 0.117 0.000 1.176 46 G CA -0.434 44.747 45.100 0.135 0.000 0.967 46 G HN 0.141 nan 8.290 nan 0.000 0.587 47 D N 1.298 121.749 120.400 0.086 0.000 2.358 47 D HA 0.468 5.109 4.640 0.001 0.000 0.258 47 D C 1.199 177.542 176.300 0.072 0.000 1.223 47 D CA 0.176 54.215 54.000 0.065 0.000 0.886 47 D CB 0.246 41.072 40.800 0.044 0.000 1.120 47 D HN 0.447 nan 8.370 nan 0.000 0.482 48 L N 3.019 124.282 121.223 0.067 0.000 3.333 48 L HA 0.043 4.384 4.340 0.001 0.000 0.299 48 L C 1.947 178.841 176.870 0.041 0.000 1.256 48 L CA -0.121 54.757 54.840 0.063 0.000 1.037 48 L CB 0.177 42.288 42.059 0.086 0.000 1.423 48 L HN 0.362 nan 8.230 nan 0.000 0.605 49 S N -0.482 115.238 115.700 0.034 0.000 2.370 49 S HA -0.098 4.372 4.470 0.001 0.000 0.226 49 S C 1.119 175.728 174.600 0.015 0.000 1.033 49 S CA 1.377 59.591 58.200 0.024 0.000 1.011 49 S CB -0.468 62.745 63.200 0.021 0.000 0.852 49 S HN 0.510 nan 8.310 nan 0.000 0.457 50 T N -2.982 111.579 114.554 0.011 0.000 2.907 50 T HA 0.621 4.972 4.350 0.001 0.000 0.290 50 T C -2.638 172.060 174.700 -0.003 0.000 1.066 50 T CA -1.935 60.166 62.100 0.002 0.000 1.012 50 T CB 1.521 70.389 68.868 -0.000 0.000 1.184 50 T HN -0.146 nan 8.240 nan 0.000 0.522 51 P HA -0.058 nan 4.420 nan 0.000 0.215 51 P C 0.940 178.230 177.300 -0.017 0.000 1.157 51 P CA 1.093 64.180 63.100 -0.022 0.000 0.868 51 P CB -0.012 31.668 31.700 -0.032 0.000 0.788 52 D N -0.812 119.580 120.400 -0.013 0.000 2.144 52 D HA -0.112 4.529 4.640 0.001 0.000 0.199 52 D C 2.001 178.298 176.300 -0.005 0.000 0.984 52 D CA 1.523 55.516 54.000 -0.011 0.000 0.834 52 D CB -0.761 40.033 40.800 -0.010 0.000 0.955 52 D HN 0.072 nan 8.370 nan 0.000 0.465 53 A N 0.561 123.382 122.820 0.001 0.000 1.902 53 A HA -0.122 4.198 4.320 0.001 0.000 0.217 53 A C 2.533 180.125 177.584 0.014 0.000 1.181 53 A CA 1.133 53.175 52.037 0.009 0.000 0.623 53 A CB -0.695 18.315 19.000 0.016 0.000 0.818 53 A HN 0.139 nan 8.150 nan 0.000 0.443 54 V N 0.189 120.110 119.914 0.012 0.000 2.295 54 V HA -0.280 3.841 4.120 0.001 0.000 0.246 54 V C 2.668 178.763 176.094 0.002 0.000 1.049 54 V CA 2.029 64.338 62.300 0.015 0.000 1.024 54 V CB -0.676 31.150 31.823 0.006 0.000 0.648 54 V HN 0.515 nan 8.190 nan 0.000 0.447 55 M N 0.468 120.063 119.600 -0.008 0.000 2.213 55 M HA -0.036 4.444 4.480 0.001 0.000 0.263 55 M C 2.082 178.374 176.300 -0.013 0.000 1.062 55 M CA 1.898 57.190 55.300 -0.014 0.000 1.105 55 M CB -1.539 31.050 32.600 -0.018 0.000 1.385 55 M HN 0.453 nan 8.290 nan 0.000 0.417 56 G N -0.044 108.751 108.800 -0.010 0.000 3.042 56 G HA2 -0.067 3.894 3.960 0.001 0.000 0.212 56 G HA3 -0.067 3.894 3.960 0.001 0.000 0.212 56 G C 0.609 175.501 174.900 -0.013 0.000 1.166 56 G CA -0.284 44.809 45.100 -0.012 0.000 0.767 56 G HN 0.384 nan 8.290 nan 0.000 0.546 57 N N 1.557 120.251 118.700 -0.009 0.000 2.438 57 N HA 0.074 4.815 4.740 0.001 0.000 0.267 57 N C -1.117 174.364 175.510 -0.048 0.000 1.222 57 N CA -1.338 51.705 53.050 -0.012 0.000 0.930 57 N CB 2.085 40.586 38.487 0.023 0.000 1.083 57 N HN -0.029 nan 8.380 nan 0.000 0.476 58 P HA -0.120 nan 4.420 nan 0.000 0.216 58 P C 0.616 177.823 177.300 -0.154 0.000 1.150 58 P CA 1.457 64.507 63.100 -0.085 0.000 0.837 58 P CB 0.490 32.147 31.700 -0.070 0.000 0.786 59 K N -0.480 119.769 120.400 -0.253 0.000 2.155 59 K HA -0.012 4.309 4.320 0.001 0.000 0.203 59 K C 2.111 178.348 176.600 -0.606 0.000 1.052 59 K CA 0.616 56.560 56.287 -0.573 0.000 0.948 59 K CB -1.131 30.814 32.500 -0.926 0.000 0.728 59 K HN -0.050 nan 8.250 nan 0.000 0.448 60 V N 1.445 121.200 119.914 -0.264 0.000 2.295 60 V HA -0.278 3.843 4.120 0.001 0.000 0.246 60 V C 1.960 178.028 176.094 -0.042 0.000 1.049 60 V CA 1.702 63.978 62.300 -0.039 0.000 1.024 60 V CB -0.331 31.503 31.823 0.018 0.000 0.648 60 V HN 0.285 nan 8.190 nan 0.000 0.447 61 K N 0.236 120.596 120.400 -0.067 0.000 2.032 61 K HA -0.181 4.139 4.320 0.001 0.000 0.209 61 K C 2.327 178.901 176.600 -0.043 0.000 1.048 61 K CA 1.611 57.869 56.287 -0.048 0.000 0.927 61 K CB -0.487 31.985 32.500 -0.048 0.000 0.712 61 K HN 0.472 nan 8.250 nan 0.000 0.441 62 A N 0.928 123.705 122.820 -0.071 0.000 1.902 62 A HA -0.237 4.084 4.320 0.001 0.000 0.217 62 A C 1.965 179.559 177.584 0.017 0.000 1.181 62 A CA 1.905 53.916 52.037 -0.043 0.000 0.623 62 A CB -0.763 18.189 19.000 -0.080 0.000 0.818 62 A HN 0.372 nan 8.150 nan 0.000 0.443 63 H N -0.404 118.625 119.070 -0.068 0.000 2.389 63 H HA 0.011 4.567 4.556 0.001 0.000 0.299 63 H C 2.193 177.556 175.328 0.059 0.000 1.081 63 H CA 1.627 57.711 56.048 0.059 0.000 1.345 63 H CB -0.580 29.303 29.762 0.203 0.000 1.393 63 H HN 0.344 nan 8.280 nan 0.000 0.520 64 G N 0.444 109.223 108.800 -0.035 0.000 2.440 64 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 64 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 64 G C 1.634 176.500 174.900 -0.058 0.000 1.154 64 G CA 0.889 45.950 45.100 -0.066 0.000 0.767 64 G HN 0.394 nan 8.290 nan 0.000 0.552 65 K N 0.321 120.701 120.400 -0.033 0.000 2.026 65 K HA -0.084 4.237 4.320 0.001 0.000 0.208 65 K C 2.443 179.049 176.600 0.011 0.000 1.048 65 K CA 1.438 57.724 56.287 -0.002 0.000 0.929 65 K CB -0.153 32.349 32.500 0.003 0.000 0.713 65 K HN 0.347 nan 8.250 nan 0.000 0.439 66 K N 1.159 121.547 120.400 -0.020 0.000 2.026 66 K HA -0.129 4.192 4.320 0.001 0.000 0.208 66 K C 2.008 178.608 176.600 0.000 0.000 1.048 66 K CA 1.274 57.561 56.287 0.000 0.000 0.929 66 K CB -0.045 32.456 32.500 0.002 0.000 0.713 66 K HN -0.088 nan 8.250 nan 0.000 0.439 67 V N 1.808 121.655 119.914 -0.112 0.000 2.295 67 V HA -0.243 3.878 4.120 0.001 0.000 0.246 67 V C 2.408 178.552 176.094 0.085 0.000 1.049 67 V CA 1.525 63.802 62.300 -0.039 0.000 1.024 67 V CB -0.333 31.409 31.823 -0.134 0.000 0.648 67 V HN 0.410 nan 8.190 nan 0.000 0.447 68 L N 0.136 121.407 121.223 0.080 0.000 2.217 68 L HA -0.045 4.296 4.340 0.001 0.000 0.211 68 L C 2.492 179.545 176.870 0.305 0.000 1.107 68 L CA 1.640 56.597 54.840 0.196 0.000 0.783 68 L CB -1.162 40.983 42.059 0.143 0.000 0.919 68 L HN 0.505 nan 8.230 nan 0.000 0.442 69 G N -0.455 108.468 108.800 0.205 0.000 2.418 69 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 69 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 69 G C 1.744 176.774 174.900 0.218 0.000 1.158 69 G CA 0.786 46.009 45.100 0.204 0.000 0.771 69 G HN 0.475 nan 8.290 nan 0.000 0.545 70 A N 0.424 123.375 122.820 0.217 0.000 1.902 70 A HA 0.069 4.390 4.320 0.001 0.000 0.217 70 A C 2.169 179.952 177.584 0.332 0.000 1.181 70 A CA 1.542 53.727 52.037 0.248 0.000 0.623 70 A CB -0.569 18.593 19.000 0.270 0.000 0.818 70 A HN 0.422 nan 8.150 nan 0.000 0.443 71 F N 0.708 120.759 119.950 0.168 0.000 2.095 71 F HA -0.172 4.356 4.527 0.001 0.000 0.298 71 F C 2.720 178.532 175.800 0.022 0.000 1.104 71 F CA 1.959 60.021 58.000 0.103 0.000 1.232 71 F CB -0.369 38.640 39.000 0.016 0.000 0.987 71 F HN 0.236 nan 8.300 nan 0.000 0.475 72 S N 0.115 115.978 115.700 0.270 0.000 2.359 72 S HA -0.242 4.229 4.470 0.001 0.000 0.224 72 S C 1.776 176.364 174.600 -0.020 0.000 1.035 72 S CA 1.996 60.288 58.200 0.153 0.000 1.018 72 S CB -0.662 62.879 63.200 0.569 0.000 0.876 72 S HN 0.512 nan 8.310 nan 0.000 0.448 73 D N 0.617 121.047 120.400 0.050 0.000 2.144 73 D HA -0.011 4.630 4.640 0.001 0.000 0.199 73 D C 2.075 178.321 176.300 -0.090 0.000 0.984 73 D CA 1.189 55.187 54.000 -0.003 0.000 0.834 73 D CB -1.043 39.777 40.800 0.034 0.000 0.955 73 D HN 0.538 nan 8.370 nan 0.000 0.465 74 G N 0.701 109.435 108.800 -0.110 0.000 2.450 74 G HA2 -0.205 3.756 3.960 0.001 0.000 0.220 74 G HA3 -0.205 3.756 3.960 0.001 0.000 0.220 74 G C 1.636 176.383 174.900 -0.255 0.000 1.130 74 G CA 0.233 45.243 45.100 -0.149 0.000 0.760 74 G HN 0.290 nan 8.290 nan 0.000 0.557 75 L N 0.454 121.442 121.223 -0.393 0.000 2.362 75 L HA 0.023 4.363 4.340 0.001 0.000 0.219 75 L C 3.068 179.737 176.870 -0.335 0.000 1.134 75 L CA 0.659 55.241 54.840 -0.430 0.000 0.807 75 L CB -0.221 41.487 42.059 -0.585 0.000 0.927 75 L HN 0.311 nan 8.230 nan 0.000 0.447 76 A N -1.276 121.318 122.820 -0.376 0.000 2.208 76 A HA -0.056 4.265 4.320 0.001 0.000 0.209 76 A C 0.771 177.894 177.584 -0.769 0.000 1.161 76 A CA 0.517 52.241 52.037 -0.522 0.000 0.782 76 A CB -0.524 18.122 19.000 -0.589 0.000 0.816 76 A HN 0.517 nan 8.150 nan 0.000 0.477 77 H N -1.041 117.930 119.070 -0.165 0.000 2.587 77 H HA 0.372 4.928 4.556 0.001 0.000 0.245 77 H C 0.869 176.112 175.328 -0.142 0.000 1.238 77 H CA -0.374 55.583 56.048 -0.152 0.000 0.963 77 H CB 0.219 29.869 29.762 -0.187 0.000 1.904 77 H HN 0.236 nan 8.280 nan 0.000 0.584 78 L N 0.023 121.184 121.223 -0.104 0.000 2.261 78 L HA -0.168 4.173 4.340 0.001 0.000 0.216 78 L C 1.213 178.048 176.870 -0.057 0.000 1.114 78 L CA 1.112 55.890 54.840 -0.103 0.000 0.777 78 L CB 0.036 42.004 42.059 -0.152 0.000 0.910 78 L HN 0.472 nan 8.230 nan 0.000 0.440 79 D N -0.523 119.856 120.400 -0.035 0.000 2.317 79 D HA -0.084 4.557 4.640 0.001 0.000 0.211 79 D C 0.751 177.042 176.300 -0.016 0.000 0.966 79 D CA 0.831 54.820 54.000 -0.019 0.000 0.876 79 D CB -0.029 40.764 40.800 -0.012 0.000 0.927 79 D HN 0.207 nan 8.370 nan 0.000 0.519 80 N N 0.228 118.920 118.700 -0.013 0.000 2.664 80 N HA 0.115 4.856 4.740 0.001 0.000 0.287 80 N C 0.808 176.290 175.510 -0.048 0.000 1.869 80 N CA -0.057 52.970 53.050 -0.040 0.000 0.832 80 N CB 0.077 38.529 38.487 -0.057 0.000 1.293 80 N HN -0.114 nan 8.380 nan 0.000 0.498 81 L N 0.147 121.363 121.223 -0.012 0.000 2.017 81 L HA -0.082 4.258 4.340 0.001 0.000 0.208 81 L C 2.078 178.998 176.870 0.084 0.000 1.073 81 L CA 1.099 55.981 54.840 0.069 0.000 0.745 81 L CB -0.162 41.956 42.059 0.098 0.000 0.894 81 L HN 0.330 nan 8.230 nan 0.000 0.432 82 K N 0.039 120.435 120.400 -0.007 0.000 2.044 82 K HA -0.176 4.145 4.320 0.001 0.000 0.210 82 K C 2.080 178.662 176.600 -0.031 0.000 1.049 82 K CA 1.583 57.835 56.287 -0.058 0.000 0.927 82 K CB -0.567 31.786 32.500 -0.246 0.000 0.713 82 K HN 0.408 nan 8.250 nan 0.000 0.443 83 G N -0.117 108.640 108.800 -0.071 0.000 2.418 83 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 83 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 83 G C 1.432 176.246 174.900 -0.142 0.000 1.158 83 G CA 1.346 46.393 45.100 -0.089 0.000 0.771 83 G HN 0.257 nan 8.290 nan 0.000 0.545 84 T N 0.487 114.902 114.554 -0.231 0.000 2.821 84 T HA -0.011 4.340 4.350 0.001 0.000 0.267 84 T C 1.628 176.017 174.700 -0.519 0.000 1.046 84 T CA 0.750 62.581 62.100 -0.448 0.000 1.139 84 T CB -0.241 68.245 68.868 -0.637 0.000 0.871 84 T HN 0.306 nan 8.240 nan 0.000 0.454 85 F N 0.416 120.326 119.950 -0.066 0.000 2.664 85 F HA 0.490 5.017 4.527 0.001 0.000 0.303 85 F C 2.119 177.915 175.800 -0.007 0.000 1.092 85 F CA -0.496 57.475 58.000 -0.048 0.000 1.305 85 F CB -0.164 38.783 39.000 -0.087 0.000 1.054 85 F HN 0.068 nan 8.300 nan 0.000 0.565 86 A N 0.431 123.320 122.820 0.114 0.000 1.869 86 A HA -0.250 4.070 4.320 0.001 0.000 0.218 86 A C 2.283 179.934 177.584 0.111 0.000 1.203 86 A CA 2.767 54.874 52.037 0.116 0.000 0.638 86 A CB -1.245 17.792 19.000 0.062 0.000 0.831 86 A HN 0.308 nan 8.150 nan 0.000 0.450 87 T N 0.206 114.805 114.554 0.076 0.000 2.746 87 T HA -0.074 4.277 4.350 0.001 0.000 0.267 87 T C 1.810 176.580 174.700 0.116 0.000 1.039 87 T CA 1.397 63.539 62.100 0.070 0.000 1.142 87 T CB -0.346 68.543 68.868 0.037 0.000 0.866 87 T HN 0.334 nan 8.240 nan 0.000 0.444 88 L N 0.745 122.070 121.223 0.169 0.000 2.141 88 L HA -0.082 4.259 4.340 0.001 0.000 0.209 88 L C 2.862 179.918 176.870 0.310 0.000 1.094 88 L CA 0.849 55.850 54.840 0.268 0.000 0.763 88 L CB -0.451 41.799 42.059 0.319 0.000 0.908 88 L HN 0.300 nan 8.230 nan 0.000 0.437 89 S N -0.082 115.749 115.700 0.217 0.000 2.356 89 S HA -0.211 4.260 4.470 0.001 0.000 0.223 89 S C 1.779 176.465 174.600 0.142 0.000 1.032 89 S CA 1.525 59.861 58.200 0.227 0.000 1.005 89 S CB -0.075 63.269 63.200 0.240 0.000 0.867 89 S HN 0.461 nan 8.310 nan 0.000 0.449 90 E N 0.429 120.686 120.200 0.095 0.000 2.077 90 E HA -0.159 4.192 4.350 0.001 0.000 0.193 90 E C 2.141 178.734 176.600 -0.013 0.000 0.989 90 E CA 1.264 57.676 56.400 0.022 0.000 0.800 90 E CB -0.339 29.381 29.700 0.032 0.000 0.746 90 E HN 0.440 nan 8.360 nan 0.000 0.452 91 L N 0.696 121.940 121.223 0.035 0.000 2.046 91 L HA -0.177 4.163 4.340 0.001 0.000 0.208 91 L C 2.044 178.858 176.870 -0.094 0.000 1.077 91 L CA 1.934 56.758 54.840 -0.028 0.000 0.747 91 L CB -0.315 41.739 42.059 -0.010 0.000 0.896 91 L HN 0.058 nan 8.230 nan 0.000 0.432 92 H N -2.192 116.870 119.070 -0.012 0.000 2.421 92 H HA -0.163 4.394 4.556 0.001 0.000 0.298 92 H C 2.307 177.558 175.328 -0.127 0.000 1.087 92 H CA 1.708 57.786 56.048 0.050 0.000 1.330 92 H CB -0.381 29.598 29.762 0.360 0.000 1.388 92 H HN 0.562 nan 8.280 nan 0.000 0.526 93 C N 0.264 119.356 119.300 -0.346 0.000 2.631 93 C HA -0.077 4.384 4.460 0.001 0.000 0.283 93 C C 2.266 177.048 174.990 -0.348 0.000 1.295 93 C CA 0.852 59.449 59.018 -0.702 0.000 1.697 93 C CB -0.445 26.553 27.740 -1.236 0.000 2.128 93 C HN 0.532 nan 8.230 nan 0.000 0.503 94 D N 0.406 120.663 120.400 -0.237 0.000 2.178 94 D HA -0.062 4.578 4.640 0.001 0.000 0.202 94 D C 2.095 178.249 176.300 -0.243 0.000 0.974 94 D CA 1.181 55.100 54.000 -0.135 0.000 0.841 94 D CB -0.234 40.556 40.800 -0.016 0.000 0.953 94 D HN 0.530 nan 8.370 nan 0.000 0.478 95 K N -0.449 119.741 120.400 -0.351 0.000 2.403 95 K HA 0.247 4.568 4.320 0.001 0.000 0.199 95 K C 2.121 178.368 176.600 -0.589 0.000 1.199 95 K CA 0.031 56.087 56.287 -0.384 0.000 0.924 95 K CB 0.429 32.827 32.500 -0.169 0.000 1.137 95 K HN 0.149 nan 8.250 nan 0.000 0.510 96 L N 0.512 121.440 121.223 -0.492 0.000 2.416 96 L HA 0.101 4.442 4.340 0.001 0.000 0.216 96 L C -0.185 176.566 176.870 -0.198 0.000 1.098 96 L CA 0.220 54.870 54.840 -0.317 0.000 0.840 96 L CB -0.469 41.419 42.059 -0.286 0.000 0.981 96 L HN 0.302 nan 8.230 nan 0.000 0.462 97 H N -1.186 117.919 119.070 0.058 0.000 2.826 97 H HA -0.100 4.456 4.556 0.001 0.000 0.306 97 H C -0.268 175.206 175.328 0.243 0.000 1.235 97 H CA 0.136 56.262 56.048 0.130 0.000 1.150 97 H CB -2.257 27.570 29.762 0.109 0.000 1.409 97 H HN 0.094 nan 8.280 nan 0.000 0.420 98 V N 1.563 121.603 119.914 0.211 0.000 2.406 98 V HA 0.042 4.163 4.120 0.001 0.000 0.272 98 V C 1.053 177.208 176.094 0.101 0.000 1.043 98 V CA -0.490 61.834 62.300 0.040 0.000 0.915 98 V CB 1.732 33.421 31.823 -0.223 0.000 0.988 98 V HN 0.277 nan 8.190 nan 0.000 0.466 99 D N 7.838 128.300 120.400 0.103 0.000 2.450 99 D HA 0.076 4.716 4.640 0.001 0.000 0.247 99 D C -1.494 174.568 176.300 -0.396 0.000 1.162 99 D CA -1.690 52.280 54.000 -0.050 0.000 0.879 99 D CB 1.819 42.643 40.800 0.040 0.000 1.163 99 D HN 0.233 nan 8.370 nan 0.000 0.472 100 P HA -0.122 nan 4.420 nan 0.000 0.225 100 P C 0.954 177.958 177.300 -0.493 0.000 1.148 100 P CA 0.683 63.324 63.100 -0.765 0.000 0.779 100 P CB 0.280 31.667 31.700 -0.522 0.000 0.780 101 E N 0.587 120.615 120.200 -0.286 0.000 2.160 101 E HA -0.211 4.139 4.350 0.001 0.000 0.195 101 E C 1.773 178.274 176.600 -0.164 0.000 0.991 101 E CA 1.366 57.676 56.400 -0.149 0.000 0.810 101 E CB -1.021 28.643 29.700 -0.061 0.000 0.742 101 E HN 0.156 nan 8.360 nan 0.000 0.466 102 N N -0.424 118.119 118.700 -0.263 0.000 2.205 102 N HA -0.155 4.586 4.740 0.001 0.000 0.186 102 N C 1.442 176.861 175.510 -0.153 0.000 1.015 102 N CA 1.237 54.164 53.050 -0.204 0.000 0.862 102 N CB -0.305 38.053 38.487 -0.214 0.000 0.986 102 N HN 0.247 nan 8.380 nan 0.000 0.429 103 F N 1.637 121.551 119.950 -0.060 0.000 2.146 103 F HA -0.005 4.523 4.527 0.001 0.000 0.298 103 F C 2.452 178.211 175.800 -0.068 0.000 1.096 103 F CA 0.658 58.609 58.000 -0.083 0.000 1.275 103 F CB -0.739 38.186 39.000 -0.125 0.000 1.008 103 F HN -0.055 nan 8.300 nan 0.000 0.480 104 R N 0.226 120.775 120.500 0.082 0.000 2.081 104 R HA -0.102 4.239 4.340 0.001 0.000 0.235 104 R C 2.245 178.535 176.300 -0.017 0.000 1.131 104 R CA 1.234 57.352 56.100 0.030 0.000 0.960 104 R CB -0.762 29.538 30.300 0.000 0.000 0.856 104 R HN 0.310 nan 8.270 nan 0.000 0.436 105 L N 0.413 121.585 121.223 -0.084 0.000 2.017 105 L HA -0.192 4.149 4.340 0.001 0.000 0.208 105 L C 2.432 179.266 176.870 -0.060 0.000 1.073 105 L CA 0.788 55.509 54.840 -0.198 0.000 0.745 105 L CB -0.454 41.377 42.059 -0.379 0.000 0.894 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N 0.241 121.464 121.223 -0.001 0.000 2.083 106 L HA -0.093 4.247 4.340 0.001 0.000 0.209 106 L C 2.312 179.184 176.870 0.003 0.000 1.083 106 L CA 2.076 56.932 54.840 0.027 0.000 0.752 106 L CB -0.998 41.098 42.059 0.062 0.000 0.899 106 L HN 0.147 nan 8.230 nan 0.000 0.433 107 G N -0.870 107.941 108.800 0.019 0.000 2.418 107 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 107 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 107 G C 1.420 176.348 174.900 0.046 0.000 1.158 107 G CA 0.781 45.897 45.100 0.027 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.545 108 N N 0.295 119.025 118.700 0.049 0.000 2.216 108 N HA -0.067 4.673 4.740 0.001 0.000 0.183 108 N C 2.303 177.857 175.510 0.072 0.000 1.017 108 N CA 0.839 53.933 53.050 0.073 0.000 0.861 108 N CB -0.366 38.166 38.487 0.074 0.000 0.986 108 N HN 0.191 nan 8.380 nan 0.000 0.428 109 V N 1.349 121.304 119.914 0.069 0.000 2.358 109 V HA -0.147 3.974 4.120 0.001 0.000 0.246 109 V C 2.339 178.423 176.094 -0.016 0.000 1.047 109 V CA 0.861 63.191 62.300 0.051 0.000 1.035 109 V CB -0.492 31.377 31.823 0.076 0.000 0.658 109 V HN 0.180 nan 8.190 nan 0.000 0.452 110 L N 0.088 121.286 121.223 -0.040 0.000 2.042 110 L HA -0.145 4.196 4.340 0.001 0.000 0.210 110 L C 2.363 179.178 176.870 -0.092 0.000 1.076 110 L CA 1.919 56.704 54.840 -0.092 0.000 0.749 110 L CB -0.556 41.414 42.059 -0.148 0.000 0.893 110 L HN 0.135 nan 8.230 nan 0.000 0.432 111 V N -1.338 118.564 119.914 -0.020 0.000 2.343 111 V HA -0.354 3.767 4.120 0.001 0.000 0.247 111 V C 2.617 178.632 176.094 -0.131 0.000 1.051 111 V CA 1.907 64.204 62.300 -0.005 0.000 1.036 111 V CB -0.762 31.167 31.823 0.177 0.000 0.654 111 V HN 0.640 nan 8.190 nan 0.000 0.451 112 C N -0.884 118.385 119.300 -0.053 0.000 2.440 112 C HA -0.079 4.382 4.460 0.001 0.000 0.278 112 C C 2.752 177.684 174.990 -0.097 0.000 1.295 112 C CA 0.704 59.691 59.018 -0.053 0.000 1.738 112 C CB -0.718 27.012 27.740 -0.016 0.000 1.987 112 C HN 0.439 nan 8.230 nan 0.000 0.492 113 V N 0.978 120.822 119.914 -0.116 0.000 2.343 113 V HA -0.211 3.910 4.120 0.001 0.000 0.247 113 V C 2.344 178.322 176.094 -0.193 0.000 1.051 113 V CA 1.803 64.036 62.300 -0.111 0.000 1.036 113 V CB -0.581 31.134 31.823 -0.180 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N -0.007 121.004 121.223 -0.353 0.000 2.046 114 L HA -0.177 4.163 4.340 0.001 0.000 0.208 114 L C 2.727 179.272 176.870 -0.540 0.000 1.077 114 L CA 1.607 56.180 54.840 -0.446 0.000 0.747 114 L CB -0.834 40.790 42.059 -0.726 0.000 0.896 114 L HN 0.378 nan 8.230 nan 0.000 0.432 115 A N -1.061 121.312 122.820 -0.744 0.000 1.902 115 A HA -0.274 4.047 4.320 0.001 0.000 0.217 115 A C 2.258 179.831 177.584 -0.018 0.000 1.181 115 A CA 1.660 53.472 52.037 -0.374 0.000 0.623 115 A CB -0.930 18.008 19.000 -0.104 0.000 0.818 115 A HN 0.527 nan 8.150 nan 0.000 0.443 116 H N -1.889 117.118 119.070 -0.104 0.000 2.357 116 H HA -0.173 4.384 4.556 0.001 0.000 0.301 116 H C 2.138 177.423 175.328 -0.071 0.000 1.082 116 H CA 1.908 57.930 56.048 -0.043 0.000 1.342 116 H CB 0.011 29.764 29.762 -0.014 0.000 1.389 116 H HN 0.616 nan 8.280 nan 0.000 0.511 117 H N -0.766 118.111 119.070 -0.322 0.000 2.357 117 H HA -0.067 4.489 4.556 0.001 0.000 0.301 117 H C 1.650 176.605 175.328 -0.620 0.000 1.082 117 H CA 1.877 57.582 56.048 -0.573 0.000 1.342 117 H CB -0.209 29.087 29.762 -0.776 0.000 1.389 117 H HN 0.327 nan 8.280 nan 0.000 0.511 118 F N -0.835 119.101 119.950 -0.023 0.000 2.746 118 F HA 0.198 4.726 4.527 0.001 0.000 0.297 118 F C 1.961 177.781 175.800 0.033 0.000 1.113 118 F CA 0.260 58.265 58.000 0.009 0.000 1.367 118 F CB 0.248 39.283 39.000 0.058 0.000 1.111 118 F HN 0.342 nan 8.300 nan 0.000 0.590 119 G N 2.132 111.025 108.800 0.154 0.000 2.622 119 G HA2 -0.471 3.489 3.960 0.001 0.000 0.307 119 G HA3 -0.471 3.489 3.960 0.001 0.000 0.307 119 G C 1.293 176.309 174.900 0.193 0.000 1.226 119 G CA 0.801 45.979 45.100 0.130 0.000 0.997 119 G HN 0.445 nan 8.290 nan 0.000 0.551 120 K N 1.010 121.493 120.400 0.139 0.000 2.280 120 K HA 0.017 4.338 4.320 0.001 0.000 0.202 120 K C 2.083 178.763 176.600 0.133 0.000 1.047 120 K CA 1.985 58.345 56.287 0.122 0.000 0.942 120 K CB -0.096 32.450 32.500 0.078 0.000 0.739 120 K HN 0.616 nan 8.250 nan 0.000 0.457 121 E N 0.410 120.711 120.200 0.168 0.000 2.268 121 E HA -0.133 4.217 4.350 0.001 0.000 0.195 121 E C -0.259 176.436 176.600 0.159 0.000 0.995 121 E CA 0.254 56.738 56.400 0.140 0.000 0.836 121 E CB 0.015 29.806 29.700 0.152 0.000 0.763 121 E HN 0.360 nan 8.360 nan 0.000 0.491 122 F N 2.578 122.569 119.950 0.070 0.000 2.640 122 F HA 0.097 4.625 4.527 0.002 0.000 0.354 122 F C 0.249 176.080 175.800 0.052 0.000 1.213 122 F CA -0.319 57.713 58.000 0.052 0.000 1.314 122 F CB -0.447 38.610 39.000 0.094 0.000 1.679 122 F HN -0.178 nan 8.300 nan 0.000 0.622 123 T N 1.287 115.769 114.554 -0.121 0.000 2.748 123 T HA 0.173 4.524 4.350 0.001 0.000 0.304 123 T C -1.524 173.053 174.700 -0.204 0.000 1.041 123 T CA -1.330 60.706 62.100 -0.107 0.000 1.033 123 T CB 0.999 69.831 68.868 -0.061 0.000 0.995 123 T HN 0.168 nan 8.240 nan 0.000 0.536 124 P HA -0.030 nan 4.420 nan 0.000 0.216 124 P C -1.485 175.745 177.300 -0.116 0.000 1.153 124 P CA 1.315 64.360 63.100 -0.092 0.000 0.858 124 P CB -1.173 30.507 31.700 -0.033 0.000 0.789 125 P HA -0.079 nan 4.420 nan 0.000 0.217 125 P C 1.608 178.840 177.300 -0.113 0.000 1.151 125 P CA 0.938 63.987 63.100 -0.084 0.000 0.828 125 P CB -0.443 31.221 31.700 -0.059 0.000 0.788 126 V N 0.208 120.015 119.914 -0.178 0.000 2.343 126 V HA -0.272 3.849 4.120 0.001 0.000 0.247 126 V C 2.768 178.708 176.094 -0.257 0.000 1.051 126 V CA 1.960 64.146 62.300 -0.189 0.000 1.036 126 V CB -1.253 30.433 31.823 -0.229 0.000 0.654 126 V HN 0.196 nan 8.190 nan 0.000 0.451 127 Q N 0.304 119.770 119.800 -0.557 0.000 2.030 127 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 127 Q C 2.289 178.273 176.000 -0.026 0.000 0.986 127 Q CA 2.313 57.866 55.803 -0.417 0.000 0.843 127 Q CB -0.373 28.195 28.738 -0.283 0.000 0.904 127 Q HN 0.581 nan 8.270 nan 0.000 0.420 128 A N 0.993 123.783 122.820 -0.050 0.000 1.917 128 A HA -0.225 4.096 4.320 0.001 0.000 0.219 128 A C 2.329 179.918 177.584 0.009 0.000 1.182 128 A CA 2.157 54.193 52.037 -0.002 0.000 0.633 128 A CB -1.218 17.770 19.000 -0.019 0.000 0.819 128 A HN 0.634 nan 8.150 nan 0.000 0.448 129 A N -1.529 121.284 122.820 -0.011 0.000 1.865 129 A HA -0.126 4.195 4.320 0.001 0.000 0.217 129 A C 2.110 179.666 177.584 -0.047 0.000 1.191 129 A CA 1.662 53.666 52.037 -0.056 0.000 0.623 129 A CB -0.952 17.990 19.000 -0.096 0.000 0.826 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 Y N 0.311 120.633 120.300 0.037 0.000 2.256 130 Y HA -0.228 4.323 4.550 0.001 0.000 0.288 130 Y C 2.879 178.853 175.900 0.124 0.000 1.155 130 Y CA 1.778 59.959 58.100 0.135 0.000 1.203 130 Y CB -0.048 38.591 38.460 0.298 0.000 0.980 130 Y HN 0.347 nan 8.280 nan 0.000 0.530 131 Q N 0.380 120.315 119.800 0.225 0.000 2.084 131 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 131 Q C 2.037 178.091 176.000 0.090 0.000 0.978 131 Q CA 1.440 57.336 55.803 0.155 0.000 0.844 131 Q CB -0.273 28.534 28.738 0.116 0.000 0.898 131 Q HN 0.518 nan 8.270 nan 0.000 0.426 132 K N -0.030 120.396 120.400 0.042 0.000 2.097 132 K HA -0.074 4.247 4.320 0.001 0.000 0.205 132 K C 2.208 178.803 176.600 -0.009 0.000 1.050 132 K CA 1.086 57.376 56.287 0.004 0.000 0.938 132 K CB -0.018 32.461 32.500 -0.035 0.000 0.718 132 K HN -0.018 nan 8.250 nan 0.000 0.442 133 V N 1.423 121.320 119.914 -0.029 0.000 2.307 133 V HA -0.221 3.900 4.120 0.001 0.000 0.245 133 V C 2.374 178.495 176.094 0.045 0.000 1.045 133 V CA 1.890 64.156 62.300 -0.057 0.000 1.024 133 V CB -0.490 31.238 31.823 -0.159 0.000 0.651 133 V HN 0.238 nan 8.190 nan 0.000 0.449 134 V N -0.841 119.162 119.914 0.149 0.000 2.515 134 V HA -0.074 4.047 4.120 0.001 0.000 0.250 134 V C 2.461 178.610 176.094 0.091 0.000 1.058 134 V CA 1.749 64.160 62.300 0.185 0.000 1.064 134 V CB -1.290 30.652 31.823 0.199 0.000 0.675 134 V HN 0.371 nan 8.190 nan 0.000 0.461 135 A N 1.505 124.364 122.820 0.066 0.000 1.898 135 A HA 0.082 4.403 4.320 0.001 0.000 0.216 135 A C 2.408 180.000 177.584 0.013 0.000 1.181 135 A CA 1.884 53.944 52.037 0.040 0.000 0.620 135 A CB -1.513 17.510 19.000 0.038 0.000 0.819 135 A HN 0.685 nan 8.150 nan 0.000 0.442 136 G N -0.549 108.249 108.800 -0.003 0.000 2.440 136 G HA2 -0.132 3.828 3.960 0.001 0.000 0.218 136 G HA3 -0.132 3.828 3.960 0.001 0.000 0.218 136 G C 1.505 176.370 174.900 -0.058 0.000 1.154 136 G CA 1.317 46.401 45.100 -0.026 0.000 0.767 136 G HN 0.319 nan 8.290 nan 0.000 0.552 137 V N 1.370 121.227 119.914 -0.096 0.000 2.358 137 V HA -0.062 4.059 4.120 0.001 0.000 0.246 137 V C 3.303 179.229 176.094 -0.280 0.000 1.047 137 V CA 1.894 64.043 62.300 -0.250 0.000 1.035 137 V CB -0.709 30.969 31.823 -0.242 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.422 123.167 122.820 -0.125 0.000 1.902 138 A HA -0.227 4.094 4.320 0.001 0.000 0.217 138 A C 2.057 179.629 177.584 -0.021 0.000 1.181 138 A CA 2.056 54.063 52.037 -0.050 0.000 0.623 138 A CB -0.654 18.389 19.000 0.072 0.000 0.818 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.465 119.157 118.700 -0.013 0.000 2.120 139 N HA -0.086 4.655 4.740 0.001 0.000 0.188 139 N C 1.869 177.403 175.510 0.040 0.000 1.024 139 N CA 1.608 54.675 53.050 0.028 0.000 0.852 139 N CB -0.602 37.901 38.487 0.026 0.000 1.003 139 N HN 0.464 nan 8.380 nan 0.000 0.424 140 A N 0.955 123.759 122.820 -0.026 0.000 1.898 140 A HA -0.017 4.304 4.320 0.001 0.000 0.216 140 A C 2.329 179.930 177.584 0.028 0.000 1.181 140 A CA 0.851 52.898 52.037 0.015 0.000 0.620 140 A CB -0.716 18.315 19.000 0.052 0.000 0.819 140 A HN 0.223 nan 8.150 nan 0.000 0.442 141 L N -1.042 120.068 121.223 -0.189 0.000 2.201 141 L HA -0.132 4.209 4.340 0.001 0.000 0.212 141 L C 2.741 179.682 176.870 0.119 0.000 1.105 141 L CA 0.890 55.563 54.840 -0.278 0.000 0.775 141 L CB -0.238 41.166 42.059 -1.092 0.000 0.913 141 L HN 0.448 nan 8.230 nan 0.000 0.440 142 A N -2.152 120.757 122.820 0.148 0.000 2.195 142 A HA -0.119 4.202 4.320 0.001 0.000 0.210 142 A C 2.066 179.831 177.584 0.301 0.000 1.165 142 A CA 0.126 52.255 52.037 0.154 0.000 0.806 142 A CB -0.672 18.328 19.000 -0.002 0.000 0.847 142 A HN 0.403 nan 8.150 nan 0.000 0.482 143 H N 0.604 119.786 119.070 0.186 0.000 2.353 143 H HA -0.097 4.460 4.556 0.001 0.000 0.298 143 H C 0.731 176.180 175.328 0.202 0.000 1.103 143 H CA 1.620 57.764 56.048 0.160 0.000 1.293 143 H CB 0.281 30.107 29.762 0.106 0.000 1.372 143 H HN 0.203 nan 8.280 nan 0.000 0.501 144 K N 0.393 120.919 120.400 0.211 0.000 2.404 144 K HA 0.015 4.336 4.320 0.001 0.000 0.194 144 K C -0.212 176.514 176.600 0.210 0.000 1.023 144 K CA -0.161 56.202 56.287 0.127 0.000 1.094 144 K CB -0.391 32.189 32.500 0.133 0.000 0.841 144 K HN 0.319 nan 8.250 nan 0.000 0.523 145 Y N 1.551 121.923 120.300 0.119 0.000 2.597 145 Y HA -0.073 4.478 4.550 0.001 0.000 0.336 145 Y C 1.231 177.227 175.900 0.159 0.000 1.216 145 Y CA 0.289 58.470 58.100 0.134 0.000 1.463 145 Y CB 0.402 38.913 38.460 0.086 0.000 1.303 145 Y HN 0.296 nan 8.280 nan 0.000 0.576 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.086 56.048 0.063 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496