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 1j3z_1_F 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 0.000 176.128 176.094 0.056 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 H N 4.085 123.134 119.070 -0.035 0.000 2.977 2 H HA 0.888 5.444 4.556 -0.000 0.000 0.350 2 H C -1.728 173.570 175.328 -0.049 0.000 1.238 2 H CA -1.082 54.939 56.048 -0.045 0.000 1.124 2 H CB 1.629 31.367 29.762 -0.040 0.000 1.866 2 H HN 0.561 nan 8.280 nan 0.000 0.550 3 L N 1.625 122.837 121.223 -0.018 0.000 2.325 3 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 3 L C 0.569 177.442 176.870 0.004 0.000 1.023 3 L CA -0.460 54.335 54.840 -0.074 0.000 0.811 3 L CB 1.940 43.949 42.059 -0.083 0.000 1.249 3 L HN 1.038 nan 8.230 nan 0.000 0.431 4 T N -0.490 114.043 114.554 -0.035 0.000 2.813 4 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 4 T C -1.900 172.791 174.700 -0.015 0.000 1.036 4 T CA -1.264 60.835 62.100 -0.002 0.000 1.044 4 T CB 0.624 69.480 68.868 -0.021 0.000 0.993 4 T HN 0.428 nan 8.240 nan 0.000 0.535 5 P HA -0.087 nan 4.420 nan 0.000 0.216 5 P C 1.473 178.757 177.300 -0.026 0.000 1.153 5 P CA 1.189 64.279 63.100 -0.017 0.000 0.858 5 P CB 0.052 31.746 31.700 -0.010 0.000 0.789 6 E N -0.298 119.887 120.200 -0.025 0.000 2.077 6 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 6 E C 1.980 178.554 176.600 -0.043 0.000 0.989 6 E CA 1.147 57.529 56.400 -0.029 0.000 0.800 6 E CB -0.323 29.362 29.700 -0.025 0.000 0.746 6 E HN 0.426 nan 8.360 nan 0.000 0.452 7 E N 0.716 120.883 120.200 -0.055 0.000 2.077 7 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 7 E C 1.977 178.516 176.600 -0.103 0.000 0.989 7 E CA 0.915 57.267 56.400 -0.080 0.000 0.800 7 E CB 0.045 29.690 29.700 -0.092 0.000 0.746 7 E HN 0.129 nan 8.360 nan 0.000 0.452 8 K N 0.417 120.765 120.400 -0.088 0.000 2.057 8 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 8 K C 2.387 178.939 176.600 -0.081 0.000 1.049 8 K CA 1.191 57.418 56.287 -0.100 0.000 0.931 8 K CB -0.078 32.377 32.500 -0.074 0.000 0.714 8 K HN -0.058 nan 8.250 nan 0.000 0.440 9 S N 0.952 116.621 115.700 -0.051 0.000 2.368 9 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 9 S C 2.149 176.740 174.600 -0.014 0.000 1.030 9 S CA 1.223 59.407 58.200 -0.026 0.000 0.999 9 S CB -0.214 62.976 63.200 -0.017 0.000 0.844 9 S HN 0.438 nan 8.310 nan 0.000 0.459 10 A N 1.134 123.939 122.820 -0.025 0.000 1.902 10 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 10 A C 2.343 179.950 177.584 0.038 0.000 1.181 10 A CA 1.581 53.619 52.037 0.002 0.000 0.623 10 A CB -0.966 18.024 19.000 -0.015 0.000 0.818 10 A HN 0.335 nan 8.150 nan 0.000 0.443 11 V N -0.364 119.497 119.914 -0.088 0.000 2.261 11 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 11 V C 2.777 178.905 176.094 0.057 0.000 1.047 11 V CA 2.579 64.741 62.300 -0.229 0.000 1.015 11 V CB -1.271 30.256 31.823 -0.492 0.000 0.642 11 V HN 0.609 nan 8.190 nan 0.000 0.446 12 T N 0.218 114.781 114.554 0.016 0.000 2.788 12 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 12 T C 2.021 176.815 174.700 0.157 0.000 1.044 12 T CA 1.547 63.699 62.100 0.087 0.000 1.139 12 T CB -0.427 68.451 68.868 0.016 0.000 0.867 12 T HN 0.568 nan 8.240 nan 0.000 0.454 13 A N 1.122 124.009 122.820 0.110 0.000 1.877 13 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 13 A C 2.238 179.893 177.584 0.117 0.000 1.186 13 A CA 1.286 53.380 52.037 0.096 0.000 0.620 13 A CB -0.802 18.231 19.000 0.055 0.000 0.822 13 A HN 0.413 nan 8.150 nan 0.000 0.443 14 L N -1.453 119.863 121.223 0.155 0.000 2.093 14 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 14 L C 2.265 179.246 176.870 0.185 0.000 1.085 14 L CA 1.571 56.440 54.840 0.049 0.000 0.755 14 L CB -0.445 41.646 42.059 0.054 0.000 0.904 14 L HN 0.683 nan 8.230 nan 0.000 0.435 15 W N 0.232 121.638 121.300 0.177 0.000 2.402 15 W HA -0.098 4.562 4.660 -0.000 0.000 0.286 15 W C 1.895 178.503 176.519 0.149 0.000 1.221 15 W CA 1.145 58.615 57.345 0.209 0.000 1.257 15 W CB -0.275 29.317 29.460 0.220 0.000 1.120 15 W HN 0.383 nan 8.180 nan 0.000 0.551 16 G N 0.647 109.580 108.800 0.220 0.000 2.535 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 16 G C 1.391 176.321 174.900 0.049 0.000 1.122 16 G CA 0.597 45.764 45.100 0.112 0.000 0.769 16 G HN 0.260 nan 8.290 nan 0.000 0.549 17 K N -0.490 119.956 120.400 0.078 0.000 2.358 17 K HA 0.260 4.580 4.320 -0.000 0.000 0.197 17 K C -0.009 176.648 176.600 0.094 0.000 1.025 17 K CA -0.294 56.079 56.287 0.144 0.000 1.104 17 K CB 1.290 33.980 32.500 0.316 0.000 0.855 17 K HN 0.100 nan 8.250 nan 0.000 0.531 18 V N 2.704 122.546 119.914 -0.120 0.000 2.498 18 V HA 0.046 4.166 4.120 -0.000 0.000 0.279 18 V C 0.080 175.945 176.094 -0.381 0.000 1.048 18 V CA -0.916 61.171 62.300 -0.355 0.000 0.967 18 V CB 1.104 32.424 31.823 -0.839 0.000 0.988 18 V HN 0.246 nan 8.190 nan 0.000 0.473 19 N N 4.620 123.104 118.700 -0.360 0.000 2.415 19 N HA 0.086 4.826 4.740 -0.000 0.000 0.250 19 N C 0.752 176.102 175.510 -0.267 0.000 1.127 19 N CA 0.108 53.000 53.050 -0.263 0.000 0.945 19 N CB 1.482 39.828 38.487 -0.235 0.000 1.196 19 N HN 0.410 nan 8.380 nan 0.000 0.499 20 V N 3.129 122.915 119.914 -0.214 0.000 2.358 20 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 20 V C 1.544 177.603 176.094 -0.058 0.000 1.047 20 V CA 1.489 63.711 62.300 -0.130 0.000 1.035 20 V CB -0.338 31.501 31.823 0.027 0.000 0.658 20 V HN 0.549 nan 8.190 nan 0.000 0.452 21 D N -0.117 120.251 120.400 -0.053 0.000 2.104 21 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 21 D C 2.234 178.496 176.300 -0.064 0.000 0.994 21 D CA 1.712 55.689 54.000 -0.038 0.000 0.830 21 D CB -0.246 40.533 40.800 -0.036 0.000 0.959 21 D HN 0.635 nan 8.370 nan 0.000 0.452 22 E N 0.768 120.907 120.200 -0.101 0.000 2.047 22 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 22 E C 2.095 178.620 176.600 -0.125 0.000 0.987 22 E CA 0.894 57.226 56.400 -0.113 0.000 0.799 22 E CB -0.014 29.601 29.700 -0.142 0.000 0.752 22 E HN 0.047 nan 8.360 nan 0.000 0.449 23 V N 1.269 121.081 119.914 -0.170 0.000 2.490 23 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 23 V C 2.518 178.561 176.094 -0.084 0.000 1.061 23 V CA 1.834 64.038 62.300 -0.160 0.000 1.064 23 V CB -0.871 30.812 31.823 -0.233 0.000 0.670 23 V HN 0.504 nan 8.190 nan 0.000 0.461 24 G N 0.137 108.906 108.800 -0.052 0.000 2.404 24 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.215 24 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.215 24 G C 1.644 176.526 174.900 -0.030 0.000 1.174 24 G CA 0.869 45.957 45.100 -0.021 0.000 0.780 24 G HN 0.565 nan 8.290 nan 0.000 0.537 25 G N 0.553 109.332 108.800 -0.036 0.000 2.418 25 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 25 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 25 G C 1.623 176.501 174.900 -0.037 0.000 1.158 25 G CA 1.376 46.457 45.100 -0.033 0.000 0.771 25 G HN 0.502 nan 8.290 nan 0.000 0.545 26 E N 0.837 121.009 120.200 -0.047 0.000 2.072 26 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 26 E C 2.675 179.251 176.600 -0.040 0.000 0.985 26 E CA 1.428 57.802 56.400 -0.043 0.000 0.801 26 E CB -0.489 29.182 29.700 -0.049 0.000 0.750 26 E HN 0.278 nan 8.360 nan 0.000 0.452 27 A N 0.345 123.139 122.820 -0.043 0.000 1.898 27 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 27 A C 2.185 179.756 177.584 -0.023 0.000 1.181 27 A CA 1.398 53.413 52.037 -0.037 0.000 0.620 27 A CB -0.784 18.185 19.000 -0.051 0.000 0.819 27 A HN 0.377 nan 8.150 nan 0.000 0.442 28 L N 0.134 121.344 121.223 -0.021 0.000 2.046 28 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 28 L C 2.424 179.273 176.870 -0.035 0.000 1.077 28 L CA 2.199 57.030 54.840 -0.015 0.000 0.747 28 L CB -1.017 41.036 42.059 -0.009 0.000 0.896 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 G N -0.848 107.930 108.800 -0.037 0.000 2.446 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 29 G C 1.778 176.649 174.900 -0.049 0.000 1.168 29 G CA 0.809 45.885 45.100 -0.041 0.000 0.771 29 G HN 0.372 nan 8.290 nan 0.000 0.551 30 R N -0.625 119.845 120.500 -0.049 0.000 2.092 30 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 30 R C 2.497 178.755 176.300 -0.070 0.000 1.119 30 R CA 0.895 56.953 56.100 -0.070 0.000 0.970 30 R CB -0.480 29.780 30.300 -0.067 0.000 0.864 30 R HN 0.370 nan 8.270 nan 0.000 0.440 31 L N 1.275 122.490 121.223 -0.012 0.000 2.013 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 31 L C 1.920 178.776 176.870 -0.023 0.000 1.073 31 L CA 1.794 56.663 54.840 0.049 0.000 0.753 31 L CB -0.360 41.741 42.059 0.069 0.000 0.890 31 L HN 0.149 nan 8.230 nan 0.000 0.432 32 L N -1.827 119.372 121.223 -0.040 0.000 2.275 32 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 32 L C 2.291 179.103 176.870 -0.097 0.000 1.119 32 L CA 0.611 55.420 54.840 -0.051 0.000 0.790 32 L CB -0.598 41.446 42.059 -0.025 0.000 0.919 32 L HN 0.192 nan 8.230 nan 0.000 0.443 33 V N -0.912 118.932 119.914 -0.117 0.000 2.379 33 V HA -0.131 3.989 4.120 -0.000 0.000 0.243 33 V C 2.320 178.278 176.094 -0.227 0.000 1.035 33 V CA 0.953 63.172 62.300 -0.135 0.000 1.035 33 V CB 0.306 32.062 31.823 -0.112 0.000 0.673 33 V HN 0.142 nan 8.190 nan 0.000 0.457 34 V N -1.412 118.294 119.914 -0.346 0.000 2.591 34 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 34 V C 0.670 176.222 176.094 -0.904 0.000 1.053 34 V CA 1.213 63.145 62.300 -0.613 0.000 1.068 34 V CB -0.519 30.846 31.823 -0.764 0.000 0.689 34 V HN 0.605 nan 8.190 nan 0.000 0.462 35 Y N 0.378 120.402 120.300 -0.459 0.000 2.748 35 Y HA 0.393 4.943 4.550 -0.000 0.000 0.359 35 Y C -1.779 173.491 175.900 -1.050 0.000 1.030 35 Y CA -2.941 54.487 58.100 -1.120 0.000 1.169 35 Y CB 0.519 38.325 38.460 -1.090 0.000 1.127 35 Y HN 0.138 nan 8.280 nan 0.000 0.644 36 P HA -0.144 nan 4.420 nan 0.000 0.226 36 P C 1.040 178.333 177.300 -0.012 0.000 1.153 36 P CA 1.143 64.154 63.100 -0.148 0.000 0.777 36 P CB -0.061 31.637 31.700 -0.004 0.000 0.794 37 W N 1.046 122.396 121.300 0.082 0.000 2.421 37 W HA -0.098 4.562 4.660 -0.000 0.000 0.270 37 W C 1.613 178.155 176.519 0.039 0.000 1.233 37 W CA 1.443 58.809 57.345 0.036 0.000 1.226 37 W CB -2.496 26.978 29.460 0.024 0.000 1.121 37 W HN -0.066 nan 8.180 nan 0.000 0.579 38 T N -1.367 113.117 114.554 -0.117 0.000 3.025 38 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 38 T C 1.470 176.324 174.700 0.255 0.000 1.126 38 T CA 1.483 63.651 62.100 0.113 0.000 1.105 38 T CB -0.576 68.333 68.868 0.070 0.000 0.884 38 T HN 0.472 nan 8.240 nan 0.000 0.522 39 Q N 1.054 120.945 119.800 0.152 0.000 2.439 39 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 39 Q C 2.493 178.525 176.000 0.053 0.000 0.978 39 Q CA 0.943 56.871 55.803 0.208 0.000 0.897 39 Q CB -0.327 28.477 28.738 0.109 0.000 0.956 39 Q HN 0.770 nan 8.270 nan 0.000 0.483 40 R N -0.137 120.267 120.500 -0.161 0.000 2.200 40 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 40 R C 0.912 176.855 176.300 -0.595 0.000 1.127 40 R CA 1.330 57.194 56.100 -0.393 0.000 0.989 40 R CB -0.376 29.605 30.300 -0.530 0.000 0.869 40 R HN 0.187 nan 8.270 nan 0.000 0.459 41 F N -0.165 119.520 119.950 -0.442 0.000 2.789 41 F HA 0.216 4.743 4.527 -0.000 0.000 0.300 41 F C 0.374 175.517 175.800 -1.095 0.000 1.132 41 F CA 0.088 57.578 58.000 -0.850 0.000 1.404 41 F CB 0.278 38.545 39.000 -1.222 0.000 1.114 41 F HN -0.108 nan 8.300 nan 0.000 0.584 42 F N -0.538 119.283 119.950 -0.216 0.000 2.841 42 F HA 0.283 4.810 4.527 -0.000 0.000 0.358 42 F C 1.320 176.964 175.800 -0.260 0.000 1.261 42 F CA -0.783 56.895 58.000 -0.536 0.000 1.233 42 F CB -0.277 38.265 39.000 -0.764 0.000 1.008 42 F HN -0.179 nan 8.300 nan 0.000 0.507 43 E N 0.035 120.208 120.200 -0.045 0.000 2.204 43 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 43 E C 2.189 178.849 176.600 0.100 0.000 0.990 43 E CA 1.427 57.844 56.400 0.027 0.000 0.821 43 E CB -0.252 29.443 29.700 -0.010 0.000 0.750 43 E HN 0.426 nan 8.360 nan 0.000 0.477 44 S N -0.080 115.701 115.700 0.134 0.000 2.555 44 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 44 S C 1.423 176.259 174.600 0.394 0.000 0.978 44 S CA 0.104 58.441 58.200 0.229 0.000 0.934 44 S CB -0.300 63.035 63.200 0.226 0.000 0.766 44 S HN 0.011 nan 8.310 nan 0.000 0.533 45 F N 2.630 122.642 119.950 0.103 0.000 2.811 45 F HA 0.400 4.927 4.527 -0.000 0.000 0.301 45 F C 1.958 177.788 175.800 0.050 0.000 1.151 45 F CA -0.501 57.547 58.000 0.080 0.000 1.412 45 F CB -0.618 38.439 39.000 0.095 0.000 1.113 45 F HN 0.489 nan 8.300 nan 0.000 0.579 46 G N 0.020 108.953 108.800 0.222 0.000 2.496 46 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.243 46 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.243 46 G C -0.547 174.418 174.900 0.108 0.000 1.176 46 G CA -0.237 44.938 45.100 0.125 0.000 0.940 46 G HN 0.157 nan 8.290 nan 0.000 0.573 47 D N 1.441 121.885 120.400 0.075 0.000 2.358 47 D HA 0.430 5.070 4.640 -0.000 0.000 0.258 47 D C 1.098 177.436 176.300 0.062 0.000 1.223 47 D CA 0.165 54.199 54.000 0.057 0.000 0.886 47 D CB 0.176 40.998 40.800 0.036 0.000 1.120 47 D HN 0.432 nan 8.370 nan 0.000 0.482 48 L N 2.984 124.244 121.223 0.061 0.000 3.289 48 L HA 0.067 4.407 4.340 -0.000 0.000 0.291 48 L C 1.771 178.661 176.870 0.034 0.000 1.279 48 L CA -0.162 54.710 54.840 0.054 0.000 1.025 48 L CB 0.306 42.410 42.059 0.075 0.000 1.413 48 L HN 0.305 nan 8.230 nan 0.000 0.593 49 S N -1.581 114.136 115.700 0.028 0.000 2.461 49 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 49 S C 0.977 175.584 174.600 0.011 0.000 1.005 49 S CA 0.645 58.857 58.200 0.020 0.000 0.942 49 S CB -0.265 62.947 63.200 0.019 0.000 0.776 49 S HN 0.475 nan 8.310 nan 0.000 0.514 50 T N -3.316 111.242 114.554 0.006 0.000 2.864 50 T HA 0.578 4.928 4.350 -0.000 0.000 0.299 50 T C -2.798 171.896 174.700 -0.010 0.000 1.166 50 T CA -1.707 60.391 62.100 -0.003 0.000 1.007 50 T CB 1.384 70.250 68.868 -0.003 0.000 1.219 50 T HN -0.244 nan 8.240 nan 0.000 0.506 51 P HA -0.074 nan 4.420 nan 0.000 0.216 51 P C 0.909 178.195 177.300 -0.022 0.000 1.153 51 P CA 1.188 64.270 63.100 -0.029 0.000 0.858 51 P CB -0.007 31.671 31.700 -0.037 0.000 0.789 52 D N -0.915 119.475 120.400 -0.017 0.000 2.144 52 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 52 D C 2.011 178.306 176.300 -0.009 0.000 0.978 52 D CA 1.433 55.425 54.000 -0.014 0.000 0.833 52 D CB -0.803 39.990 40.800 -0.012 0.000 0.961 52 D HN 0.057 nan 8.370 nan 0.000 0.470 53 A N 0.546 123.364 122.820 -0.004 0.000 1.972 53 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 53 A C 2.479 180.067 177.584 0.007 0.000 1.169 53 A CA 1.147 53.187 52.037 0.004 0.000 0.635 53 A CB -0.551 18.456 19.000 0.011 0.000 0.810 53 A HN 0.154 nan 8.150 nan 0.000 0.446 54 V N -0.373 119.542 119.914 0.002 0.000 2.346 54 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 54 V C 2.634 178.723 176.094 -0.008 0.000 1.037 54 V CA 1.757 64.059 62.300 0.003 0.000 1.029 54 V CB -0.575 31.243 31.823 -0.008 0.000 0.663 54 V HN 0.471 nan 8.190 nan 0.000 0.454 55 M N 0.653 120.243 119.600 -0.018 0.000 2.117 55 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 55 M C 2.127 178.414 176.300 -0.022 0.000 1.065 55 M CA 2.023 57.309 55.300 -0.023 0.000 1.114 55 M CB -1.628 30.956 32.600 -0.026 0.000 1.361 55 M HN 0.437 nan 8.290 nan 0.000 0.408 56 G N 0.037 108.826 108.800 -0.018 0.000 2.985 56 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 56 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 56 G C 0.625 175.511 174.900 -0.023 0.000 1.165 56 G CA -0.264 44.824 45.100 -0.021 0.000 0.776 56 G HN 0.418 nan 8.290 nan 0.000 0.541 57 N N 1.521 120.210 118.700 -0.018 0.000 2.440 57 N HA 0.054 4.793 4.740 -0.000 0.000 0.265 57 N C -1.137 174.340 175.510 -0.056 0.000 1.239 57 N CA -1.291 51.747 53.050 -0.021 0.000 0.909 57 N CB 1.982 40.476 38.487 0.012 0.000 1.066 57 N HN -0.021 nan 8.380 nan 0.000 0.474 58 P HA -0.108 nan 4.420 nan 0.000 0.220 58 P C 0.644 177.846 177.300 -0.163 0.000 1.148 58 P CA 1.341 64.385 63.100 -0.092 0.000 0.803 58 P CB 0.446 32.100 31.700 -0.076 0.000 0.782 59 K N -0.462 119.776 120.400 -0.270 0.000 2.116 59 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 59 K C 2.098 178.349 176.600 -0.581 0.000 1.052 59 K CA 0.713 56.635 56.287 -0.609 0.000 0.952 59 K CB -0.484 31.399 32.500 -1.028 0.000 0.729 59 K HN -0.047 nan 8.250 nan 0.000 0.446 60 V N 2.002 121.783 119.914 -0.222 0.000 2.295 60 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 60 V C 2.041 178.131 176.094 -0.006 0.000 1.049 60 V CA 1.737 64.044 62.300 0.012 0.000 1.024 60 V CB -0.351 31.489 31.823 0.029 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 K N 0.153 120.525 120.400 -0.045 0.000 2.032 61 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 61 K C 2.321 178.908 176.600 -0.022 0.000 1.048 61 K CA 1.567 57.834 56.287 -0.034 0.000 0.927 61 K CB -0.457 32.016 32.500 -0.044 0.000 0.712 61 K HN 0.476 nan 8.250 nan 0.000 0.441 62 A N 0.838 123.632 122.820 -0.044 0.000 1.902 62 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 62 A C 1.959 179.579 177.584 0.060 0.000 1.181 62 A CA 1.832 53.860 52.037 -0.015 0.000 0.623 62 A CB -0.736 18.231 19.000 -0.054 0.000 0.818 62 A HN 0.346 nan 8.150 nan 0.000 0.443 63 H N -0.404 118.660 119.070 -0.010 0.000 2.357 63 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 63 H C 2.206 177.593 175.328 0.098 0.000 1.082 63 H CA 1.582 57.698 56.048 0.113 0.000 1.342 63 H CB -0.573 29.360 29.762 0.285 0.000 1.389 63 H HN 0.351 nan 8.280 nan 0.000 0.511 64 G N 0.465 109.287 108.800 0.037 0.000 2.442 64 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 64 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 64 G C 1.704 176.591 174.900 -0.022 0.000 1.141 64 G CA 0.957 46.046 45.100 -0.019 0.000 0.763 64 G HN 0.510 nan 8.290 nan 0.000 0.554 65 K N 0.671 121.067 120.400 -0.006 0.000 2.057 65 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 65 K C 2.341 178.954 176.600 0.023 0.000 1.049 65 K CA 1.671 57.964 56.287 0.011 0.000 0.931 65 K CB -0.240 32.265 32.500 0.009 0.000 0.714 65 K HN 0.306 nan 8.250 nan 0.000 0.440 66 K N 0.391 120.788 120.400 -0.005 0.000 2.025 66 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 66 K C 1.937 178.538 176.600 0.002 0.000 1.049 66 K CA 1.409 57.697 56.287 0.003 0.000 0.933 66 K CB -0.004 32.495 32.500 -0.001 0.000 0.714 66 K HN 0.039 nan 8.250 nan 0.000 0.438 67 V N 1.233 121.089 119.914 -0.097 0.000 2.261 67 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 67 V C 2.247 178.406 176.094 0.108 0.000 1.047 67 V CA 1.579 63.867 62.300 -0.021 0.000 1.015 67 V CB -0.353 31.412 31.823 -0.096 0.000 0.642 67 V HN 0.336 nan 8.190 nan 0.000 0.446 68 L N 0.723 122.009 121.223 0.104 0.000 2.217 68 L HA 0.093 4.433 4.340 -0.000 0.000 0.211 68 L C 2.298 179.370 176.870 0.336 0.000 1.107 68 L CA 1.839 56.812 54.840 0.221 0.000 0.783 68 L CB -1.021 41.139 42.059 0.167 0.000 0.919 68 L HN 0.299 nan 8.230 nan 0.000 0.442 69 G N -1.038 107.894 108.800 0.220 0.000 2.418 69 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 69 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 69 G C 1.615 176.645 174.900 0.217 0.000 1.158 69 G CA 0.733 45.958 45.100 0.208 0.000 0.771 69 G HN 0.532 nan 8.290 nan 0.000 0.545 70 A N 0.213 123.161 122.820 0.214 0.000 1.930 70 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 70 A C 2.151 179.932 177.584 0.329 0.000 1.175 70 A CA 1.433 53.604 52.037 0.223 0.000 0.627 70 A CB -0.512 18.632 19.000 0.239 0.000 0.815 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 F N 0.817 120.892 119.950 0.209 0.000 2.069 71 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 71 F C 2.736 178.572 175.800 0.059 0.000 1.113 71 F CA 2.005 60.103 58.000 0.163 0.000 1.214 71 F CB -0.422 38.611 39.000 0.054 0.000 0.978 71 F HN 0.239 nan 8.300 nan 0.000 0.474 72 S N 0.072 115.957 115.700 0.308 0.000 2.365 72 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 72 S C 1.816 176.414 174.600 -0.004 0.000 1.039 72 S CA 1.982 60.307 58.200 0.209 0.000 1.033 72 S CB -0.689 62.898 63.200 0.644 0.000 0.887 72 S HN 0.515 nan 8.310 nan 0.000 0.447 73 D N 0.609 121.036 120.400 0.046 0.000 2.123 73 D HA -0.030 4.610 4.640 -0.000 0.000 0.196 73 D C 2.085 178.291 176.300 -0.156 0.000 0.992 73 D CA 1.322 55.304 54.000 -0.030 0.000 0.833 73 D CB -1.053 39.756 40.800 0.016 0.000 0.954 73 D HN 0.551 nan 8.370 nan 0.000 0.455 74 G N 0.599 109.305 108.800 -0.157 0.000 2.443 74 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 74 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 74 G C 1.670 176.416 174.900 -0.257 0.000 1.131 74 G CA 0.033 45.016 45.100 -0.194 0.000 0.775 74 G HN 0.263 nan 8.290 nan 0.000 0.547 75 L N 0.573 121.540 121.223 -0.428 0.000 2.353 75 L HA -0.049 4.291 4.340 -0.000 0.000 0.220 75 L C 3.055 179.692 176.870 -0.389 0.000 1.133 75 L CA 0.736 55.276 54.840 -0.501 0.000 0.798 75 L CB -0.261 41.355 42.059 -0.738 0.000 0.922 75 L HN 0.331 nan 8.230 nan 0.000 0.445 76 A N -1.290 121.243 122.820 -0.478 0.000 2.208 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.209 76 A C 0.440 177.642 177.584 -0.638 0.000 1.161 76 A CA 0.438 52.127 52.037 -0.579 0.000 0.782 76 A CB -0.527 18.042 19.000 -0.717 0.000 0.816 76 A HN 0.551 nan 8.150 nan 0.000 0.477 77 H N -1.041 117.951 119.070 -0.130 0.000 2.439 77 H HA 0.299 4.855 4.556 -0.000 0.000 0.230 77 H C 0.143 175.408 175.328 -0.104 0.000 1.420 77 H CA -0.702 55.277 56.048 -0.114 0.000 1.305 77 H CB 0.645 30.324 29.762 -0.138 0.000 1.667 77 H HN 0.119 nan 8.280 nan 0.000 0.515 78 L N 0.648 121.851 121.223 -0.034 0.000 2.478 78 L HA -0.050 4.290 4.340 -0.000 0.000 0.223 78 L C 1.510 178.368 176.870 -0.021 0.000 1.140 78 L CA 1.095 55.904 54.840 -0.051 0.000 0.842 78 L CB -0.278 41.728 42.059 -0.088 0.000 0.953 78 L HN 0.579 nan 8.230 nan 0.000 0.452 79 D N -0.285 120.109 120.400 -0.010 0.000 2.144 79 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 79 D C 0.772 177.057 176.300 -0.025 0.000 0.978 79 D CA 0.993 54.982 54.000 -0.018 0.000 0.833 79 D CB 0.216 41.003 40.800 -0.020 0.000 0.961 79 D HN 0.196 nan 8.370 nan 0.000 0.470 80 N N 0.114 118.801 118.700 -0.021 0.000 2.722 80 N HA 0.088 4.828 4.740 -0.000 0.000 0.242 80 N C 0.682 176.183 175.510 -0.014 0.000 1.398 80 N CA -0.107 52.925 53.050 -0.031 0.000 0.755 80 N CB 0.227 38.688 38.487 -0.044 0.000 1.268 80 N HN -0.091 nan 8.380 nan 0.000 0.522 81 L N 0.935 122.165 121.223 0.012 0.000 2.131 81 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 81 L C 1.970 178.909 176.870 0.114 0.000 1.092 81 L CA 1.092 55.991 54.840 0.098 0.000 0.759 81 L CB -0.035 42.077 42.059 0.090 0.000 0.903 81 L HN 0.373 nan 8.230 nan 0.000 0.435 82 K N -0.049 120.345 120.400 -0.010 0.000 2.063 82 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 82 K C 2.133 178.732 176.600 -0.002 0.000 1.048 82 K CA 1.364 57.610 56.287 -0.068 0.000 0.928 82 K CB -0.463 31.833 32.500 -0.340 0.000 0.713 82 K HN 0.396 nan 8.250 nan 0.000 0.442 83 G N 0.198 108.983 108.800 -0.025 0.000 2.402 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 83 G C 1.478 176.350 174.900 -0.047 0.000 1.162 83 G CA 1.184 46.271 45.100 -0.022 0.000 0.777 83 G HN 0.213 nan 8.290 nan 0.000 0.539 84 T N 0.711 115.217 114.554 -0.081 0.000 2.788 84 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 84 T C 1.573 176.070 174.700 -0.339 0.000 1.044 84 T CA 0.758 62.718 62.100 -0.235 0.000 1.139 84 T CB -0.249 68.454 68.868 -0.276 0.000 0.867 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.704 120.624 119.950 -0.050 0.000 2.660 85 F HA 0.488 5.015 4.527 -0.000 0.000 0.302 85 F C 1.977 177.771 175.800 -0.011 0.000 1.103 85 F CA -0.621 57.352 58.000 -0.046 0.000 1.340 85 F CB -0.390 38.556 39.000 -0.091 0.000 1.048 85 F HN 0.081 nan 8.300 nan 0.000 0.551 86 A N -0.088 122.799 122.820 0.112 0.000 1.883 86 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 86 A C 2.342 179.984 177.584 0.096 0.000 1.186 86 A CA 2.517 54.623 52.037 0.114 0.000 0.624 86 A CB -1.112 17.938 19.000 0.083 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.444 87 T N 0.316 114.906 114.554 0.061 0.000 2.746 87 T HA -0.086 4.263 4.350 -0.000 0.000 0.267 87 T C 1.788 176.546 174.700 0.096 0.000 1.039 87 T CA 1.511 63.643 62.100 0.054 0.000 1.142 87 T CB -0.350 68.531 68.868 0.022 0.000 0.866 87 T HN 0.359 nan 8.240 nan 0.000 0.444 88 L N 0.615 121.927 121.223 0.147 0.000 2.156 88 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 88 L C 2.843 179.891 176.870 0.297 0.000 1.095 88 L CA 0.785 55.777 54.840 0.253 0.000 0.770 88 L CB -0.479 41.765 42.059 0.308 0.000 0.914 88 L HN 0.279 nan 8.230 nan 0.000 0.439 89 S N -0.026 115.793 115.700 0.198 0.000 2.356 89 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 89 S C 1.827 176.491 174.600 0.106 0.000 1.032 89 S CA 1.472 59.790 58.200 0.197 0.000 1.005 89 S CB -0.078 63.236 63.200 0.189 0.000 0.867 89 S HN 0.428 nan 8.310 nan 0.000 0.449 90 E N 0.269 120.501 120.200 0.053 0.000 2.085 90 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 90 E C 2.090 178.660 176.600 -0.050 0.000 0.994 90 E CA 1.351 57.734 56.400 -0.028 0.000 0.801 90 E CB -0.299 29.403 29.700 0.004 0.000 0.743 90 E HN 0.427 nan 8.360 nan 0.000 0.453 91 L N 0.477 121.711 121.223 0.018 0.000 2.017 91 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 91 L C 1.972 178.789 176.870 -0.087 0.000 1.073 91 L CA 2.003 56.821 54.840 -0.037 0.000 0.745 91 L CB -0.338 41.712 42.059 -0.014 0.000 0.894 91 L HN 0.075 nan 8.230 nan 0.000 0.432 92 H N -2.312 116.763 119.070 0.007 0.000 2.462 92 H HA -0.116 4.440 4.556 -0.000 0.000 0.292 92 H C 2.303 177.593 175.328 -0.064 0.000 1.049 92 H CA 1.516 57.616 56.048 0.086 0.000 1.334 92 H CB -0.433 29.571 29.762 0.403 0.000 1.404 92 H HN 0.535 nan 8.280 nan 0.000 0.544 93 C N 0.245 119.363 119.300 -0.304 0.000 2.543 93 C HA -0.071 4.389 4.460 -0.000 0.000 0.281 93 C C 2.111 176.881 174.990 -0.367 0.000 1.276 93 C CA 0.978 59.558 59.018 -0.730 0.000 1.700 93 C CB -0.359 26.614 27.740 -1.279 0.000 2.093 93 C HN 0.533 nan 8.230 nan 0.000 0.488 94 D N -0.031 120.189 120.400 -0.300 0.000 2.305 94 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 94 D C 2.069 178.167 176.300 -0.337 0.000 0.974 94 D CA 0.805 54.675 54.000 -0.216 0.000 0.871 94 D CB -0.153 40.579 40.800 -0.113 0.000 0.947 94 D HN 0.464 nan 8.370 nan 0.000 0.516 95 K N -0.048 120.125 120.400 -0.378 0.000 2.306 95 K HA 0.254 4.574 4.320 -0.000 0.000 0.200 95 K C 2.054 178.371 176.600 -0.471 0.000 1.083 95 K CA 0.157 56.237 56.287 -0.345 0.000 0.959 95 K CB 0.194 32.590 32.500 -0.172 0.000 0.994 95 K HN 0.139 nan 8.250 nan 0.000 0.492 96 L N 0.338 121.313 121.223 -0.414 0.000 2.513 96 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 96 L C -0.332 176.483 176.870 -0.092 0.000 1.096 96 L CA 0.008 54.709 54.840 -0.231 0.000 0.857 96 L CB -0.345 41.579 42.059 -0.225 0.000 1.026 96 L HN 0.309 nan 8.230 nan 0.000 0.469 97 H N -0.393 118.714 119.070 0.061 0.000 2.692 97 H HA -0.106 4.450 4.556 -0.000 0.000 0.316 97 H C -0.383 175.072 175.328 0.213 0.000 1.176 97 H CA 0.149 56.275 56.048 0.130 0.000 1.142 97 H CB -2.025 27.805 29.762 0.113 0.000 1.475 97 H HN 0.049 nan 8.280 nan 0.000 0.423 98 V N 1.588 121.615 119.914 0.187 0.000 2.364 98 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 98 V C 0.945 177.044 176.094 0.007 0.000 1.036 98 V CA -0.645 61.602 62.300 -0.089 0.000 0.880 98 V CB 1.783 33.395 31.823 -0.352 0.000 0.991 98 V HN 0.317 nan 8.190 nan 0.000 0.460 99 D N 7.744 128.163 120.400 0.032 0.000 2.487 99 D HA 0.062 4.702 4.640 -0.000 0.000 0.243 99 D C -1.530 174.489 176.300 -0.469 0.000 1.154 99 D CA -1.570 52.372 54.000 -0.097 0.000 0.876 99 D CB 1.782 42.599 40.800 0.030 0.000 1.161 99 D HN 0.233 nan 8.370 nan 0.000 0.478 100 P HA -0.131 nan 4.420 nan 0.000 0.223 100 P C 0.925 177.921 177.300 -0.507 0.000 1.144 100 P CA 0.730 63.349 63.100 -0.802 0.000 0.783 100 P CB 0.259 31.652 31.700 -0.511 0.000 0.771 101 E N 0.644 120.661 120.200 -0.306 0.000 2.160 101 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 101 E C 1.457 177.945 176.600 -0.187 0.000 0.991 101 E CA 1.641 57.939 56.400 -0.169 0.000 0.810 101 E CB -1.079 28.574 29.700 -0.078 0.000 0.742 101 E HN 0.270 nan 8.360 nan 0.000 0.466 102 N N -0.939 117.581 118.700 -0.301 0.000 2.149 102 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 102 N C 1.165 176.568 175.510 -0.177 0.000 1.019 102 N CA 1.416 54.324 53.050 -0.237 0.000 0.857 102 N CB -0.239 38.078 38.487 -0.283 0.000 0.997 102 N HN 0.173 nan 8.380 nan 0.000 0.426 103 F N 0.989 120.887 119.950 -0.085 0.000 2.186 103 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 103 F C 2.136 177.885 175.800 -0.083 0.000 1.090 103 F CA 0.725 58.663 58.000 -0.104 0.000 1.307 103 F CB -0.548 38.362 39.000 -0.151 0.000 1.019 103 F HN -0.028 nan 8.300 nan 0.000 0.489 104 R N 0.222 120.760 120.500 0.063 0.000 2.073 104 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 104 R C 2.227 178.515 176.300 -0.020 0.000 1.120 104 R CA 1.107 57.219 56.100 0.020 0.000 0.967 104 R CB -0.723 29.571 30.300 -0.010 0.000 0.862 104 R HN 0.300 nan 8.270 nan 0.000 0.436 105 L N 0.578 121.751 121.223 -0.083 0.000 2.046 105 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 105 L C 2.431 179.278 176.870 -0.039 0.000 1.077 105 L CA 0.754 55.494 54.840 -0.167 0.000 0.747 105 L CB -0.459 41.390 42.059 -0.351 0.000 0.896 105 L HN 0.176 nan 8.230 nan 0.000 0.432 106 L N 0.314 121.539 121.223 0.004 0.000 2.046 106 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 106 L C 2.356 179.227 176.870 0.003 0.000 1.077 106 L CA 2.085 56.941 54.840 0.027 0.000 0.747 106 L CB -1.064 41.026 42.059 0.052 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.432 107 G N -0.717 108.090 108.800 0.012 0.000 2.440 107 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 107 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 107 G C 1.447 176.377 174.900 0.051 0.000 1.154 107 G CA 0.872 45.983 45.100 0.019 0.000 0.767 107 G HN 0.455 nan 8.290 nan 0.000 0.552 108 N N 0.222 118.956 118.700 0.057 0.000 2.188 108 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 108 N C 2.318 177.879 175.510 0.084 0.000 1.018 108 N CA 0.870 53.970 53.050 0.083 0.000 0.858 108 N CB -0.327 38.209 38.487 0.081 0.000 0.989 108 N HN 0.200 nan 8.380 nan 0.000 0.426 109 V N 1.342 121.306 119.914 0.083 0.000 2.427 109 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 109 V C 2.338 178.436 176.094 0.006 0.000 1.051 109 V CA 0.886 63.223 62.300 0.062 0.000 1.048 109 V CB -0.493 31.379 31.823 0.081 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N 0.128 121.345 121.223 -0.011 0.000 2.042 110 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 110 L C 2.366 179.211 176.870 -0.041 0.000 1.076 110 L CA 1.883 56.698 54.840 -0.042 0.000 0.749 110 L CB -0.573 41.429 42.059 -0.096 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.044 118.883 119.914 0.022 0.000 2.332 111 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 111 V C 2.649 178.678 176.094 -0.108 0.000 1.055 111 V CA 1.964 64.287 62.300 0.037 0.000 1.038 111 V CB -0.895 31.057 31.823 0.214 0.000 0.651 111 V HN 0.665 nan 8.190 nan 0.000 0.450 112 C N -0.800 118.479 119.300 -0.035 0.000 2.425 112 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 112 C C 2.741 177.675 174.990 -0.093 0.000 1.280 112 C CA 0.834 59.821 59.018 -0.052 0.000 1.744 112 C CB -0.825 26.901 27.740 -0.023 0.000 1.989 112 C HN 0.451 nan 8.230 nan 0.000 0.491 113 V N 0.839 120.700 119.914 -0.089 0.000 2.427 113 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 113 V C 2.308 178.336 176.094 -0.110 0.000 1.051 113 V CA 1.656 63.922 62.300 -0.056 0.000 1.048 113 V CB -0.556 31.233 31.823 -0.057 0.000 0.666 113 V HN 0.552 nan 8.190 nan 0.000 0.456 114 L N 0.093 121.160 121.223 -0.260 0.000 2.046 114 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 114 L C 2.758 179.319 176.870 -0.516 0.000 1.077 114 L CA 1.579 56.200 54.840 -0.365 0.000 0.747 114 L CB -0.836 40.835 42.059 -0.648 0.000 0.896 114 L HN 0.356 nan 8.230 nan 0.000 0.432 115 A N -0.999 121.341 122.820 -0.799 0.000 1.902 115 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 115 A C 2.241 179.813 177.584 -0.020 0.000 1.181 115 A CA 1.767 53.588 52.037 -0.359 0.000 0.623 115 A CB -1.026 17.913 19.000 -0.103 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 H N -2.181 116.812 119.070 -0.128 0.000 2.353 116 H HA -0.227 4.329 4.556 -0.000 0.000 0.300 116 H C 2.163 177.438 175.328 -0.089 0.000 1.090 116 H CA 1.996 57.996 56.048 -0.080 0.000 1.327 116 H CB -0.011 29.705 29.762 -0.077 0.000 1.383 116 H HN 0.763 nan 8.280 nan 0.000 0.508 117 H N -0.731 118.191 119.070 -0.248 0.000 2.372 117 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 117 H C 1.471 176.532 175.328 -0.446 0.000 1.065 117 H CA 1.790 57.570 56.048 -0.447 0.000 1.364 117 H CB -0.146 29.263 29.762 -0.589 0.000 1.406 117 H HN 0.210 nan 8.280 nan 0.000 0.521 118 F N 0.048 119.913 119.950 -0.141 0.000 2.698 118 F HA 0.227 4.754 4.527 0.000 0.000 0.295 118 F C 2.030 177.801 175.800 -0.048 0.000 1.124 118 F CA 0.702 58.642 58.000 -0.100 0.000 1.426 118 F CB -0.055 38.986 39.000 0.069 0.000 1.120 118 F HN 0.489 nan 8.300 nan 0.000 0.583 119 G N 1.681 110.548 108.800 0.112 0.000 2.611 119 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.301 119 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.301 119 G C 1.480 176.477 174.900 0.162 0.000 1.233 119 G CA 0.649 45.806 45.100 0.095 0.000 0.993 119 G HN 0.315 nan 8.290 nan 0.000 0.553 120 K N 1.771 122.238 120.400 0.110 0.000 2.280 120 K HA -0.106 4.213 4.320 -0.000 0.000 0.202 120 K C 2.085 178.757 176.600 0.120 0.000 1.047 120 K CA 2.390 58.739 56.287 0.104 0.000 0.942 120 K CB -0.332 32.206 32.500 0.063 0.000 0.739 120 K HN 0.788 nan 8.250 nan 0.000 0.457 121 E N 0.107 120.398 120.200 0.152 0.000 2.265 121 E HA -0.149 4.200 4.350 -0.000 0.000 0.196 121 E C -0.119 176.569 176.600 0.146 0.000 0.996 121 E CA 0.221 56.703 56.400 0.138 0.000 0.832 121 E CB -0.139 29.667 29.700 0.176 0.000 0.756 121 E HN 0.297 nan 8.360 nan 0.000 0.491 122 F N 3.026 123.007 119.950 0.053 0.000 2.659 122 F HA 0.104 4.631 4.527 0.000 0.000 0.360 122 F C 0.101 175.922 175.800 0.035 0.000 1.218 122 F CA -0.224 57.792 58.000 0.026 0.000 1.317 122 F CB -0.505 38.540 39.000 0.076 0.000 1.697 122 F HN -0.135 nan 8.300 nan 0.000 0.637 123 T N 1.375 115.862 114.554 -0.112 0.000 2.813 123 T HA 0.171 4.521 4.350 -0.000 0.000 0.297 123 T C -1.505 173.083 174.700 -0.187 0.000 1.036 123 T CA -1.386 60.658 62.100 -0.094 0.000 1.044 123 T CB 0.966 69.795 68.868 -0.065 0.000 0.993 123 T HN 0.145 nan 8.240 nan 0.000 0.535 124 P HA -0.050 nan 4.420 nan 0.000 0.216 124 P C -1.460 175.766 177.300 -0.123 0.000 1.157 124 P CA 1.362 64.404 63.100 -0.097 0.000 0.880 124 P CB -1.176 30.500 31.700 -0.039 0.000 0.791 125 P HA -0.092 nan 4.420 nan 0.000 0.217 125 P C 1.598 178.824 177.300 -0.122 0.000 1.150 125 P CA 0.980 64.025 63.100 -0.091 0.000 0.832 125 P CB -0.432 31.230 31.700 -0.063 0.000 0.787 126 V N 0.107 119.908 119.914 -0.188 0.000 2.295 126 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 126 V C 2.734 178.643 176.094 -0.308 0.000 1.049 126 V CA 1.955 64.130 62.300 -0.208 0.000 1.024 126 V CB -1.261 30.406 31.823 -0.260 0.000 0.648 126 V HN 0.192 nan 8.190 nan 0.000 0.447 127 Q N 0.071 119.476 119.800 -0.657 0.000 2.061 127 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 127 Q C 2.262 178.223 176.000 -0.066 0.000 0.984 127 Q CA 2.280 57.779 55.803 -0.508 0.000 0.846 127 Q CB -0.319 28.209 28.738 -0.350 0.000 0.902 127 Q HN 0.621 nan 8.270 nan 0.000 0.421 128 A N 0.774 123.549 122.820 -0.076 0.000 1.908 128 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 128 A C 2.290 179.867 177.584 -0.012 0.000 1.181 128 A CA 1.888 53.911 52.037 -0.023 0.000 0.627 128 A CB -1.012 17.964 19.000 -0.040 0.000 0.818 128 A HN 0.596 nan 8.150 nan 0.000 0.445 129 A N -1.590 121.214 122.820 -0.028 0.000 1.877 129 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 129 A C 2.097 179.632 177.584 -0.082 0.000 1.186 129 A CA 1.558 53.552 52.037 -0.071 0.000 0.620 129 A CB -0.817 18.124 19.000 -0.098 0.000 0.822 129 A HN 0.583 nan 8.150 nan 0.000 0.443 130 Y N 0.257 120.570 120.300 0.022 0.000 2.274 130 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 130 Y C 2.858 178.824 175.900 0.111 0.000 1.145 130 Y CA 1.688 59.861 58.100 0.121 0.000 1.203 130 Y CB -0.040 38.587 38.460 0.278 0.000 0.984 130 Y HN 0.322 nan 8.280 nan 0.000 0.533 131 Q N 0.534 120.455 119.800 0.203 0.000 2.084 131 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 131 Q C 2.025 178.064 176.000 0.064 0.000 0.978 131 Q CA 1.473 57.355 55.803 0.132 0.000 0.844 131 Q CB -0.331 28.462 28.738 0.092 0.000 0.898 131 Q HN 0.516 nan 8.270 nan 0.000 0.426 132 K N 0.010 120.417 120.400 0.011 0.000 2.057 132 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 132 K C 2.186 178.761 176.600 -0.043 0.000 1.049 132 K CA 1.034 57.300 56.287 -0.035 0.000 0.931 132 K CB -0.251 32.202 32.500 -0.079 0.000 0.714 132 K HN -0.016 nan 8.250 nan 0.000 0.440 133 V N 1.567 121.442 119.914 -0.066 0.000 2.427 133 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 133 V C 2.240 178.338 176.094 0.007 0.000 1.051 133 V CA 1.775 64.017 62.300 -0.097 0.000 1.048 133 V CB -0.017 31.660 31.823 -0.243 0.000 0.666 133 V HN 0.279 nan 8.190 nan 0.000 0.456 134 V N -1.078 118.912 119.914 0.126 0.000 2.515 134 V HA -0.047 4.073 4.120 -0.000 0.000 0.250 134 V C 2.435 178.573 176.094 0.073 0.000 1.058 134 V CA 1.867 64.273 62.300 0.177 0.000 1.064 134 V CB -1.333 30.607 31.823 0.195 0.000 0.675 134 V HN 0.419 nan 8.190 nan 0.000 0.461 135 A N 1.437 124.282 122.820 0.042 0.000 1.898 135 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 135 A C 2.402 179.977 177.584 -0.016 0.000 1.181 135 A CA 1.853 53.899 52.037 0.015 0.000 0.620 135 A CB -1.501 17.505 19.000 0.011 0.000 0.819 135 A HN 0.692 nan 8.150 nan 0.000 0.442 136 G N -0.454 108.325 108.800 -0.035 0.000 2.446 136 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.217 136 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.217 136 G C 1.513 176.346 174.900 -0.112 0.000 1.168 136 G CA 1.323 46.387 45.100 -0.059 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.551 137 V N 1.511 121.330 119.914 -0.159 0.000 2.358 137 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 137 V C 3.322 179.205 176.094 -0.351 0.000 1.047 137 V CA 1.980 64.066 62.300 -0.356 0.000 1.035 137 V CB -0.833 30.783 31.823 -0.345 0.000 0.658 137 V HN 0.480 nan 8.190 nan 0.000 0.452 138 A N 0.250 122.976 122.820 -0.156 0.000 1.902 138 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 138 A C 2.051 179.605 177.584 -0.050 0.000 1.181 138 A CA 2.274 54.266 52.037 -0.076 0.000 0.623 138 A CB -0.841 18.189 19.000 0.051 0.000 0.818 138 A HN 0.696 nan 8.150 nan 0.000 0.443 139 N N -0.095 118.581 118.700 -0.040 0.000 2.188 139 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 139 N C 1.962 177.478 175.510 0.009 0.000 1.018 139 N CA 0.870 53.922 53.050 0.004 0.000 0.858 139 N CB -0.215 38.278 38.487 0.010 0.000 0.989 139 N HN 0.507 nan 8.380 nan 0.000 0.426 140 A N 1.285 124.064 122.820 -0.068 0.000 1.898 140 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 140 A C 2.100 179.673 177.584 -0.018 0.000 1.181 140 A CA 0.968 52.984 52.037 -0.036 0.000 0.620 140 A CB -0.639 18.345 19.000 -0.027 0.000 0.819 140 A HN 0.166 nan 8.150 nan 0.000 0.442 141 L N -0.895 120.190 121.223 -0.230 0.000 2.201 141 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 141 L C 2.787 179.694 176.870 0.062 0.000 1.105 141 L CA 0.805 55.460 54.840 -0.309 0.000 0.775 141 L CB -0.282 41.096 42.059 -1.136 0.000 0.913 141 L HN 0.433 nan 8.230 nan 0.000 0.440 142 A N -1.472 121.403 122.820 0.092 0.000 2.169 142 A HA -0.174 4.145 4.320 -0.000 0.000 0.212 142 A C 1.941 179.641 177.584 0.193 0.000 1.153 142 A CA 0.665 52.745 52.037 0.072 0.000 0.756 142 A CB -0.605 18.384 19.000 -0.018 0.000 0.813 142 A HN 0.424 nan 8.150 nan 0.000 0.471 143 H N 0.457 119.582 119.070 0.092 0.000 2.389 143 H HA 0.020 4.576 4.556 -0.000 0.000 0.299 143 H C 1.063 176.333 175.328 -0.097 0.000 1.081 143 H CA 1.626 57.697 56.048 0.039 0.000 1.345 143 H CB 0.249 30.048 29.762 0.061 0.000 1.393 143 H HN 0.142 nan 8.280 nan 0.000 0.520 144 K N 0.523 120.901 120.400 -0.037 0.000 2.476 144 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 144 K C -0.516 175.855 176.600 -0.383 0.000 1.025 144 K CA -0.015 56.099 56.287 -0.289 0.000 1.138 144 K CB -0.273 32.217 32.500 -0.018 0.000 0.860 144 K HN 0.409 nan 8.250 nan 0.000 0.515 145 Y N 2.068 122.135 120.300 -0.388 0.000 2.851 145 Y HA 0.043 4.593 4.550 -0.000 0.000 0.369 145 Y C 0.368 176.123 175.900 -0.242 0.000 1.226 145 Y CA -0.584 57.393 58.100 -0.204 0.000 1.949 145 Y CB -0.884 37.540 38.460 -0.061 0.000 2.059 145 Y HN 0.196 nan 8.280 nan 0.000 0.420 146 H N 0.000 119.111 119.070 0.069 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.066 56.048 0.031 0.000 1.023 146 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496