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 1lfy_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 0.000 176.140 176.094 0.077 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 H N 4.287 123.338 119.070 -0.031 0.000 2.300 2 H HA 0.304 4.860 4.556 -0.001 0.000 0.302 2 H C 0.918 176.224 175.328 -0.038 0.000 1.049 2 H CA 1.600 57.630 56.048 -0.030 0.000 1.254 2 H CB 0.134 29.881 29.762 -0.025 0.000 1.396 2 H HN 0.633 nan 8.280 nan 0.000 0.518 3 L N 2.376 123.550 121.223 -0.082 0.000 2.805 3 L HA -0.165 4.175 4.340 -0.001 0.000 0.688 3 L C -0.008 176.707 176.870 -0.259 0.000 1.050 3 L CA 0.066 54.805 54.840 -0.167 0.000 1.362 3 L CB -0.835 41.164 42.059 -0.102 0.000 1.968 3 L HN 0.692 nan 8.230 nan 0.000 0.923 4 T N 0.719 115.082 114.554 -0.319 0.000 2.906 4 T HA 0.059 4.409 4.350 -0.001 0.000 0.329 4 T C -0.822 173.781 174.700 -0.161 0.000 1.091 4 T CA -0.459 61.482 62.100 -0.264 0.000 1.127 4 T CB 0.562 69.315 68.868 -0.192 0.000 1.035 4 T HN 0.511 nan 8.240 nan 0.000 0.547 5 P HA -0.147 nan 4.420 nan 0.000 0.220 5 P C 1.329 178.584 177.300 -0.075 0.000 1.148 5 P CA 1.252 64.303 63.100 -0.081 0.000 0.803 5 P CB 0.059 31.724 31.700 -0.058 0.000 0.782 6 E N 0.702 120.856 120.200 -0.077 0.000 2.208 6 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 6 E C 1.637 178.191 176.600 -0.078 0.000 0.988 6 E CA 0.768 57.129 56.400 -0.066 0.000 0.828 6 E CB -0.586 29.080 29.700 -0.057 0.000 0.763 6 E HN 0.331 nan 8.360 nan 0.000 0.478 7 E N 0.533 120.673 120.200 -0.100 0.000 2.285 7 E HA -0.039 4.311 4.350 -0.001 0.000 0.194 7 E C 1.920 178.439 176.600 -0.135 0.000 0.997 7 E CA 0.189 56.518 56.400 -0.117 0.000 0.845 7 E CB 0.254 29.877 29.700 -0.129 0.000 0.782 7 E HN 0.047 nan 8.360 nan 0.000 0.491 8 K N 0.529 120.858 120.400 -0.117 0.000 2.001 8 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 8 K C 2.404 178.951 176.600 -0.088 0.000 1.048 8 K CA 1.478 57.698 56.287 -0.111 0.000 0.932 8 K CB -0.538 31.910 32.500 -0.086 0.000 0.715 8 K HN 0.117 nan 8.250 nan 0.000 0.437 9 S N 0.856 116.518 115.700 -0.063 0.000 2.383 9 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 9 S C 2.231 176.812 174.600 -0.032 0.000 1.030 9 S CA 1.391 59.568 58.200 -0.037 0.000 1.002 9 S CB -0.266 62.917 63.200 -0.028 0.000 0.829 9 S HN 0.269 nan 8.310 nan 0.000 0.467 10 A N 1.532 124.320 122.820 -0.054 0.000 1.858 10 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 10 A C 2.487 180.053 177.584 -0.029 0.000 1.190 10 A CA 1.799 53.812 52.037 -0.041 0.000 0.617 10 A CB -1.240 17.717 19.000 -0.071 0.000 0.827 10 A HN 0.497 nan 8.150 nan 0.000 0.443 11 V N -0.277 119.541 119.914 -0.159 0.000 2.343 11 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 11 V C 2.730 178.809 176.094 -0.025 0.000 1.051 11 V CA 2.422 64.533 62.300 -0.315 0.000 1.036 11 V CB -1.267 30.222 31.823 -0.558 0.000 0.654 11 V HN 0.618 nan 8.190 nan 0.000 0.451 12 T N 0.623 115.166 114.554 -0.019 0.000 2.595 12 T HA -0.199 4.151 4.350 -0.001 0.000 0.264 12 T C 2.099 176.871 174.700 0.121 0.000 1.058 12 T CA 1.909 64.043 62.100 0.057 0.000 1.166 12 T CB -0.582 68.294 68.868 0.015 0.000 0.863 12 T HN 0.562 nan 8.240 nan 0.000 0.415 13 A N 0.836 123.701 122.820 0.075 0.000 1.948 13 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 13 A C 2.327 179.962 177.584 0.086 0.000 1.177 13 A CA 1.421 53.502 52.037 0.073 0.000 0.636 13 A CB -0.904 18.123 19.000 0.045 0.000 0.815 13 A HN 0.499 nan 8.150 nan 0.000 0.449 14 L N -1.784 119.502 121.223 0.106 0.000 2.023 14 L HA -0.132 4.207 4.340 -0.001 0.000 0.205 14 L C 2.541 179.436 176.870 0.042 0.000 1.073 14 L CA 1.337 56.180 54.840 0.004 0.000 0.745 14 L CB -0.385 41.704 42.059 0.051 0.000 0.900 14 L HN 0.758 nan 8.230 nan 0.000 0.435 15 W N 0.892 122.229 121.300 0.062 0.000 2.301 15 W HA -0.249 4.411 4.660 -0.001 0.000 0.325 15 W C 1.970 178.537 176.519 0.080 0.000 1.250 15 W CA 1.745 59.148 57.345 0.096 0.000 1.261 15 W CB -0.573 28.978 29.460 0.151 0.000 1.157 15 W HN 0.351 nan 8.180 nan 0.000 0.473 16 G N 0.439 109.351 108.800 0.188 0.000 2.568 16 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.220 16 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.220 16 G C 1.473 176.384 174.900 0.017 0.000 1.104 16 G CA 1.147 46.298 45.100 0.086 0.000 0.738 16 G HN 0.348 nan 8.290 nan 0.000 0.574 17 K N -0.533 119.882 120.400 0.025 0.000 2.244 17 K HA 0.178 4.498 4.320 -0.001 0.000 0.200 17 K C 0.837 177.473 176.600 0.060 0.000 1.052 17 K CA -0.275 56.063 56.287 0.085 0.000 0.980 17 K CB 0.240 32.877 32.500 0.230 0.000 0.838 17 K HN 0.107 nan 8.250 nan 0.000 0.481 18 V N 4.035 123.952 119.914 0.005 0.000 2.742 18 V HA -0.153 3.967 4.120 -0.001 0.000 0.302 18 V C 0.699 176.698 176.094 -0.158 0.000 1.133 18 V CA 0.324 62.571 62.300 -0.087 0.000 1.284 18 V CB -0.216 31.231 31.823 -0.628 0.000 0.850 18 V HN 0.367 nan 8.190 nan 0.000 0.494 19 N N 4.821 123.463 118.700 -0.097 0.000 2.892 19 N HA -0.029 4.711 4.740 -0.001 0.000 0.300 19 N C 1.076 176.522 175.510 -0.106 0.000 1.211 19 N CA 0.291 53.283 53.050 -0.096 0.000 1.158 19 N CB 0.572 39.005 38.487 -0.089 0.000 1.455 19 N HN 0.639 nan 8.380 nan 0.000 0.524 20 V N 1.712 121.541 119.914 -0.141 0.000 2.842 20 V HA -0.241 3.879 4.120 -0.001 0.000 0.267 20 V C 1.430 177.502 176.094 -0.038 0.000 1.144 20 V CA 1.855 64.090 62.300 -0.108 0.000 1.156 20 V CB -0.165 31.621 31.823 -0.063 0.000 0.731 20 V HN 0.519 nan 8.190 nan 0.000 0.509 21 D N -0.878 119.500 120.400 -0.036 0.000 2.255 21 D HA -0.045 4.595 4.640 -0.001 0.000 0.224 21 D C 2.130 178.422 176.300 -0.013 0.000 0.997 21 D CA 1.080 55.071 54.000 -0.016 0.000 0.906 21 D CB 0.063 40.851 40.800 -0.020 0.000 1.047 21 D HN 0.487 nan 8.370 nan 0.000 0.458 22 E N 1.014 121.201 120.200 -0.021 0.000 2.047 22 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 22 E C 2.507 179.108 176.600 0.002 0.000 0.987 22 E CA 0.385 56.781 56.400 -0.007 0.000 0.799 22 E CB -0.722 28.971 29.700 -0.012 0.000 0.752 22 E HN 0.111 nan 8.360 nan 0.000 0.449 23 V N 1.766 121.675 119.914 -0.008 0.000 2.370 23 V HA -0.272 3.848 4.120 -0.001 0.000 0.252 23 V C 2.413 178.473 176.094 -0.056 0.000 1.068 23 V CA 2.106 64.371 62.300 -0.059 0.000 1.061 23 V CB -1.414 30.340 31.823 -0.114 0.000 0.656 23 V HN 0.362 nan 8.190 nan 0.000 0.455 24 G N 0.236 109.024 108.800 -0.019 0.000 2.545 24 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 24 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 24 G C 1.629 176.541 174.900 0.021 0.000 1.218 24 G CA 1.027 46.139 45.100 0.020 0.000 0.787 24 G HN 0.606 nan 8.290 nan 0.000 0.571 25 G N -0.088 108.726 108.800 0.022 0.000 2.432 25 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.219 25 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.219 25 G C 1.611 176.514 174.900 0.005 0.000 1.135 25 G CA 1.003 46.120 45.100 0.028 0.000 0.767 25 G HN 0.398 nan 8.290 nan 0.000 0.550 26 E N 0.608 120.800 120.200 -0.015 0.000 2.118 26 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 26 E C 2.812 179.384 176.600 -0.046 0.000 0.992 26 E CA 1.021 57.401 56.400 -0.033 0.000 0.804 26 E CB -0.143 29.517 29.700 -0.066 0.000 0.741 26 E HN 0.390 nan 8.360 nan 0.000 0.458 27 A N 1.631 124.424 122.820 -0.046 0.000 1.826 27 A HA -0.109 4.211 4.320 -0.001 0.000 0.214 27 A C 2.203 179.784 177.584 -0.005 0.000 1.212 27 A CA 0.785 52.802 52.037 -0.034 0.000 0.605 27 A CB -0.907 18.073 19.000 -0.033 0.000 0.861 27 A HN 0.288 nan 8.150 nan 0.000 0.447 28 L N 0.165 121.398 121.223 0.017 0.000 2.051 28 L HA -0.215 4.125 4.340 -0.001 0.000 0.214 28 L C 2.322 179.161 176.870 -0.051 0.000 1.076 28 L CA 2.713 57.556 54.840 0.006 0.000 0.758 28 L CB -1.628 40.461 42.059 0.051 0.000 0.890 28 L HN 0.450 nan 8.230 nan 0.000 0.433 29 G N -0.367 108.413 108.800 -0.034 0.000 2.480 29 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.216 29 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.216 29 G C 1.648 176.506 174.900 -0.069 0.000 1.200 29 G CA 0.703 45.775 45.100 -0.047 0.000 0.782 29 G HN 0.389 nan 8.290 nan 0.000 0.554 30 R N -0.447 120.015 120.500 -0.065 0.000 2.200 30 R HA -0.019 4.321 4.340 -0.001 0.000 0.234 30 R C 2.406 178.633 176.300 -0.121 0.000 1.127 30 R CA 0.853 56.894 56.100 -0.098 0.000 0.989 30 R CB -0.353 29.894 30.300 -0.088 0.000 0.869 30 R HN 0.385 nan 8.270 nan 0.000 0.459 31 L N 0.777 121.969 121.223 -0.052 0.000 2.044 31 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 31 L C 1.836 178.663 176.870 -0.070 0.000 1.075 31 L CA 1.633 56.492 54.840 0.030 0.000 0.747 31 L CB -0.257 41.837 42.059 0.058 0.000 0.903 31 L HN 0.100 nan 8.230 nan 0.000 0.435 32 L N -1.519 119.634 121.223 -0.116 0.000 2.131 32 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 32 L C 2.296 179.084 176.870 -0.136 0.000 1.092 32 L CA 0.834 55.597 54.840 -0.129 0.000 0.759 32 L CB -0.694 41.283 42.059 -0.137 0.000 0.903 32 L HN 0.167 nan 8.230 nan 0.000 0.435 33 V N -1.145 118.680 119.914 -0.149 0.000 2.446 33 V HA -0.113 4.007 4.120 -0.001 0.000 0.244 33 V C 2.202 178.156 176.094 -0.233 0.000 1.039 33 V CA 0.970 63.179 62.300 -0.152 0.000 1.045 33 V CB 0.219 31.968 31.823 -0.122 0.000 0.681 33 V HN 0.181 nan 8.190 nan 0.000 0.459 34 V N -1.619 118.068 119.914 -0.377 0.000 3.052 34 V HA 0.024 4.143 4.120 -0.001 0.000 0.254 34 V C 0.558 176.167 176.094 -0.809 0.000 1.100 34 V CA 0.885 62.825 62.300 -0.599 0.000 1.112 34 V CB -0.535 30.812 31.823 -0.793 0.000 0.738 34 V HN 0.599 nan 8.190 nan 0.000 0.469 35 Y N -0.910 119.141 120.300 -0.415 0.000 2.658 35 Y HA 0.407 4.957 4.550 -0.001 0.000 0.362 35 Y C -1.815 173.522 175.900 -0.938 0.000 1.017 35 Y CA -3.299 54.228 58.100 -0.956 0.000 1.134 35 Y CB 0.282 38.137 38.460 -1.009 0.000 1.144 35 Y HN 0.131 nan 8.280 nan 0.000 0.655 36 P HA -0.264 nan 4.420 nan 0.000 0.220 36 P C 1.398 178.687 177.300 -0.019 0.000 1.155 36 P CA 2.539 65.566 63.100 -0.123 0.000 0.880 36 P CB -0.070 31.651 31.700 0.035 0.000 0.790 37 W N -0.184 121.202 121.300 0.144 0.000 2.387 37 W HA -0.171 4.489 4.660 -0.000 0.000 0.272 37 W C 1.715 178.373 176.519 0.232 0.000 1.224 37 W CA 1.638 59.074 57.345 0.151 0.000 1.210 37 W CB -2.593 26.941 29.460 0.125 0.000 1.125 37 W HN -0.026 nan 8.180 nan 0.000 0.572 38 T N -1.422 113.077 114.554 -0.092 0.000 2.788 38 T HA -0.278 4.071 4.350 -0.001 0.000 0.268 38 T C 1.639 176.585 174.700 0.410 0.000 1.044 38 T CA 1.723 63.927 62.100 0.173 0.000 1.139 38 T CB -0.920 67.942 68.868 -0.009 0.000 0.867 38 T HN 0.457 nan 8.240 nan 0.000 0.454 39 Q N 0.570 120.507 119.800 0.228 0.000 2.325 39 Q HA -0.138 4.202 4.340 -0.001 0.000 0.211 39 Q C 2.346 178.500 176.000 0.256 0.000 0.988 39 Q CA 1.151 57.099 55.803 0.242 0.000 0.887 39 Q CB -0.349 28.456 28.738 0.111 0.000 0.915 39 Q HN 0.565 nan 8.270 nan 0.000 0.440 40 R N -0.287 120.352 120.500 0.231 0.000 2.328 40 R HA -0.103 4.236 4.340 -0.001 0.000 0.207 40 R C 0.454 176.604 176.300 -0.251 0.000 1.056 40 R CA 0.680 56.780 56.100 0.000 0.000 1.016 40 R CB 0.160 30.429 30.300 -0.053 0.000 0.872 40 R HN 0.174 nan 8.270 nan 0.000 0.471 41 F N -1.634 118.268 119.950 -0.080 0.000 2.678 41 F HA 0.231 4.758 4.527 -0.001 0.000 0.305 41 F C -0.152 175.051 175.800 -0.996 0.000 1.090 41 F CA -0.225 57.480 58.000 -0.492 0.000 1.272 41 F CB 0.761 39.385 39.000 -0.626 0.000 1.060 41 F HN -0.099 nan 8.300 nan 0.000 0.576 42 F N -0.537 119.286 119.950 -0.212 0.000 2.749 42 F HA 0.282 4.808 4.527 -0.001 0.000 0.380 42 F C 1.240 176.892 175.800 -0.247 0.000 1.365 42 F CA -0.897 56.745 58.000 -0.597 0.000 1.186 42 F CB -0.445 37.941 39.000 -1.023 0.000 1.080 42 F HN -0.097 nan 8.300 nan 0.000 0.513 43 E N 0.100 120.293 120.200 -0.012 0.000 2.150 43 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 43 E C 1.940 178.600 176.600 0.101 0.000 0.985 43 E CA 1.616 58.043 56.400 0.045 0.000 0.814 43 E CB -0.145 29.555 29.700 0.001 0.000 0.752 43 E HN 0.454 nan 8.360 nan 0.000 0.466 44 S N 0.473 116.237 115.700 0.106 0.000 2.547 44 S HA -0.040 4.429 4.470 -0.001 0.000 0.235 44 S C 1.628 176.463 174.600 0.392 0.000 0.980 44 S CA 0.428 58.746 58.200 0.197 0.000 0.941 44 S CB -0.633 62.668 63.200 0.169 0.000 0.763 44 S HN 0.241 nan 8.310 nan 0.000 0.532 45 F N 2.296 122.304 119.950 0.098 0.000 2.710 45 F HA 0.309 4.835 4.527 -0.000 0.000 0.298 45 F C 1.859 177.698 175.800 0.064 0.000 1.137 45 F CA -0.011 58.046 58.000 0.095 0.000 1.444 45 F CB 0.001 39.085 39.000 0.140 0.000 1.111 45 F HN 0.570 nan 8.300 nan 0.000 0.580 46 G N 0.576 109.516 108.800 0.234 0.000 2.447 46 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.220 46 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.220 46 G C -1.291 173.680 174.900 0.118 0.000 1.261 46 G CA -0.728 44.453 45.100 0.135 0.000 1.000 46 G HN 0.078 nan 8.290 nan 0.000 0.515 47 D N 0.465 120.913 120.400 0.081 0.000 2.451 47 D HA 0.355 4.995 4.640 -0.001 0.000 0.254 47 D C 1.186 177.528 176.300 0.069 0.000 1.204 47 D CA 0.477 54.515 54.000 0.064 0.000 0.896 47 D CB 0.057 40.883 40.800 0.043 0.000 1.136 47 D HN 0.502 nan 8.370 nan 0.000 0.499 48 L N 3.227 124.489 121.223 0.065 0.000 3.289 48 L HA 0.151 4.491 4.340 -0.001 0.000 0.291 48 L C 1.698 178.589 176.870 0.034 0.000 1.279 48 L CA -0.286 54.587 54.840 0.055 0.000 1.025 48 L CB 0.330 42.431 42.059 0.071 0.000 1.413 48 L HN 0.283 nan 8.230 nan 0.000 0.593 49 S N -0.058 115.660 115.700 0.030 0.000 2.345 49 S HA -0.045 4.425 4.470 -0.001 0.000 0.219 49 S C 1.201 175.808 174.600 0.011 0.000 1.031 49 S CA 1.677 59.889 58.200 0.021 0.000 0.984 49 S CB 0.156 63.369 63.200 0.021 0.000 0.874 49 S HN 0.641 nan 8.310 nan 0.000 0.451 50 T N -0.657 113.902 114.554 0.008 0.000 2.937 50 T HA 0.439 4.789 4.350 -0.001 0.000 0.283 50 T C -2.029 172.668 174.700 -0.006 0.000 1.012 50 T CA -1.604 60.496 62.100 -0.000 0.000 0.997 50 T CB 1.301 70.169 68.868 0.000 0.000 1.136 50 T HN -0.009 nan 8.240 nan 0.000 0.551 51 P HA -0.008 nan 4.420 nan 0.000 0.218 51 P C 0.889 178.181 177.300 -0.013 0.000 1.152 51 P CA 0.968 64.055 63.100 -0.022 0.000 0.826 51 P CB 0.062 31.742 31.700 -0.032 0.000 0.790 52 D N 0.468 120.863 120.400 -0.009 0.000 2.182 52 D HA -0.121 4.519 4.640 -0.001 0.000 0.201 52 D C 1.965 178.266 176.300 0.001 0.000 0.986 52 D CA 1.508 55.506 54.000 -0.004 0.000 0.847 52 D CB -0.128 40.670 40.800 -0.004 0.000 0.942 52 D HN 0.190 nan 8.370 nan 0.000 0.467 53 A N 0.549 123.372 122.820 0.005 0.000 2.016 53 A HA -0.021 4.298 4.320 -0.001 0.000 0.217 53 A C 2.469 180.065 177.584 0.020 0.000 1.162 53 A CA 0.466 52.511 52.037 0.014 0.000 0.662 53 A CB -0.213 18.798 19.000 0.018 0.000 0.812 53 A HN 0.102 nan 8.150 nan 0.000 0.450 54 V N -0.166 119.757 119.914 0.015 0.000 2.488 54 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 54 V C 2.310 178.413 176.094 0.014 0.000 1.046 54 V CA 1.513 63.824 62.300 0.019 0.000 1.053 54 V CB -0.565 31.257 31.823 -0.002 0.000 0.679 54 V HN 0.484 nan 8.190 nan 0.000 0.458 55 M N 0.331 119.933 119.600 0.003 0.000 2.595 55 M HA 0.164 4.643 4.480 -0.001 0.000 0.248 55 M C 1.860 178.162 176.300 0.003 0.000 1.119 55 M CA 1.129 56.430 55.300 0.001 0.000 1.079 55 M CB -0.807 31.790 32.600 -0.004 0.000 1.472 55 M HN 0.425 nan 8.290 nan 0.000 0.501 56 G N -0.135 108.668 108.800 0.006 0.000 2.850 56 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.211 56 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.211 56 G C 0.619 175.522 174.900 0.005 0.000 1.124 56 G CA -0.259 44.843 45.100 0.003 0.000 0.769 56 G HN 0.355 nan 8.290 nan 0.000 0.535 57 N N 1.581 120.289 118.700 0.013 0.000 2.414 57 N HA 0.080 4.820 4.740 -0.001 0.000 0.268 57 N C -1.549 173.957 175.510 -0.006 0.000 1.286 57 N CA -1.039 52.021 53.050 0.015 0.000 0.896 57 N CB 1.886 40.401 38.487 0.047 0.000 1.093 57 N HN -0.064 nan 8.380 nan 0.000 0.480 58 P HA -0.050 nan 4.420 nan 0.000 0.221 58 P C 0.995 178.242 177.300 -0.089 0.000 1.150 58 P CA 0.927 64.002 63.100 -0.042 0.000 0.800 58 P CB 0.395 32.073 31.700 -0.038 0.000 0.787 59 K N -0.492 119.811 120.400 -0.161 0.000 2.148 59 K HA -0.020 4.300 4.320 -0.001 0.000 0.204 59 K C 1.940 178.322 176.600 -0.362 0.000 1.050 59 K CA 0.913 56.956 56.287 -0.407 0.000 0.942 59 K CB -1.107 30.969 32.500 -0.706 0.000 0.724 59 K HN 0.123 nan 8.250 nan 0.000 0.446 60 V N 2.565 122.425 119.914 -0.090 0.000 2.379 60 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 60 V C 2.373 178.517 176.094 0.082 0.000 1.044 60 V CA 1.921 64.276 62.300 0.091 0.000 1.036 60 V CB -0.419 31.464 31.823 0.101 0.000 0.664 60 V HN 0.429 nan 8.190 nan 0.000 0.453 61 K N 1.328 121.747 120.400 0.030 0.000 2.211 61 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 61 K C 1.975 178.599 176.600 0.041 0.000 1.050 61 K CA 1.500 57.806 56.287 0.031 0.000 0.945 61 K CB -0.380 32.126 32.500 0.010 0.000 0.732 61 K HN 0.346 nan 8.250 nan 0.000 0.451 62 A N 0.956 123.794 122.820 0.029 0.000 2.016 62 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 62 A C 1.842 179.495 177.584 0.115 0.000 1.162 62 A CA 1.292 53.353 52.037 0.039 0.000 0.662 62 A CB -0.554 18.437 19.000 -0.015 0.000 0.812 62 A HN 0.516 nan 8.150 nan 0.000 0.450 63 H N -0.897 118.203 119.070 0.050 0.000 2.418 63 H HA 0.174 4.729 4.556 -0.001 0.000 0.300 63 H C 2.124 177.561 175.328 0.180 0.000 1.041 63 H CA 1.328 57.475 56.048 0.166 0.000 1.364 63 H CB -0.377 29.586 29.762 0.335 0.000 1.439 63 H HN 0.294 nan 8.280 nan 0.000 0.540 64 G N 0.417 109.299 108.800 0.137 0.000 2.432 64 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.219 64 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.219 64 G C 1.722 176.657 174.900 0.060 0.000 1.135 64 G CA 1.020 46.163 45.100 0.072 0.000 0.767 64 G HN 0.357 nan 8.290 nan 0.000 0.550 65 K N 1.004 121.440 120.400 0.060 0.000 2.002 65 K HA -0.096 4.224 4.320 -0.001 0.000 0.209 65 K C 2.501 179.145 176.600 0.074 0.000 1.048 65 K CA 1.306 57.630 56.287 0.062 0.000 0.930 65 K CB -0.137 32.394 32.500 0.052 0.000 0.714 65 K HN 0.044 nan 8.250 nan 0.000 0.438 66 K N 0.503 120.933 120.400 0.051 0.000 2.009 66 K HA -0.085 4.235 4.320 -0.001 0.000 0.210 66 K C 2.215 178.857 176.600 0.070 0.000 1.049 66 K CA 1.531 57.848 56.287 0.051 0.000 0.929 66 K CB -1.179 31.341 32.500 0.034 0.000 0.714 66 K HN 0.104 nan 8.250 nan 0.000 0.440 67 V N 1.993 121.918 119.914 0.018 0.000 2.370 67 V HA -0.226 3.893 4.120 -0.001 0.000 0.252 67 V C 2.389 178.673 176.094 0.316 0.000 1.068 67 V CA 1.517 63.891 62.300 0.124 0.000 1.061 67 V CB -0.444 31.438 31.823 0.099 0.000 0.656 67 V HN 0.251 nan 8.190 nan 0.000 0.455 68 L N -0.106 121.288 121.223 0.285 0.000 2.313 68 L HA -0.002 4.338 4.340 -0.001 0.000 0.214 68 L C 2.432 179.543 176.870 0.401 0.000 1.119 68 L CA 1.307 56.389 54.840 0.404 0.000 0.809 68 L CB -0.786 41.428 42.059 0.259 0.000 0.933 68 L HN 0.490 nan 8.230 nan 0.000 0.449 69 G N -0.604 108.347 108.800 0.252 0.000 2.408 69 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.217 69 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.217 69 G C 1.684 176.690 174.900 0.176 0.000 1.150 69 G CA 0.713 45.930 45.100 0.196 0.000 0.776 69 G HN 0.478 nan 8.290 nan 0.000 0.542 70 A N 0.036 122.956 122.820 0.166 0.000 1.969 70 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 70 A C 2.119 179.759 177.584 0.093 0.000 1.169 70 A CA 1.032 53.112 52.037 0.071 0.000 0.635 70 A CB -0.421 18.646 19.000 0.111 0.000 0.810 70 A HN 0.302 nan 8.150 nan 0.000 0.445 71 F N 0.663 120.723 119.950 0.183 0.000 2.074 71 F HA -0.127 4.399 4.527 -0.001 0.000 0.293 71 F C 2.861 178.665 175.800 0.006 0.000 1.116 71 F CA 1.913 59.987 58.000 0.124 0.000 1.212 71 F CB -0.435 38.645 39.000 0.133 0.000 0.998 71 F HN 0.153 nan 8.300 nan 0.000 0.471 72 S N -0.272 115.637 115.700 0.349 0.000 2.392 72 S HA -0.285 4.185 4.470 -0.001 0.000 0.232 72 S C 1.771 176.427 174.600 0.093 0.000 1.041 72 S CA 1.587 59.941 58.200 0.255 0.000 1.026 72 S CB -0.538 62.934 63.200 0.453 0.000 0.845 72 S HN 0.447 nan 8.310 nan 0.000 0.465 73 D N 1.347 121.799 120.400 0.087 0.000 2.081 73 D HA -0.091 4.548 4.640 -0.001 0.000 0.194 73 D C 2.285 178.590 176.300 0.009 0.000 0.986 73 D CA 1.579 55.592 54.000 0.022 0.000 0.837 73 D CB -0.819 39.944 40.800 -0.061 0.000 0.985 73 D HN 0.401 nan 8.370 nan 0.000 0.448 74 G N 0.765 109.545 108.800 -0.033 0.000 2.485 74 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.221 74 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.221 74 G C 1.656 176.588 174.900 0.054 0.000 1.115 74 G CA 0.669 45.819 45.100 0.083 0.000 0.751 74 G HN 0.340 nan 8.290 nan 0.000 0.567 75 L N 0.620 121.821 121.223 -0.036 0.000 2.362 75 L HA 0.335 4.675 4.340 -0.001 0.000 0.219 75 L C 2.103 178.893 176.870 -0.133 0.000 1.134 75 L CA 1.189 55.943 54.840 -0.143 0.000 0.807 75 L CB -0.082 41.766 42.059 -0.352 0.000 0.927 75 L HN 0.188 nan 8.230 nan 0.000 0.447 76 A N -2.445 120.295 122.820 -0.135 0.000 2.855 76 A HA 0.404 4.724 4.320 -0.001 0.000 0.301 76 A C -0.048 177.262 177.584 -0.457 0.000 1.076 76 A CA -0.271 51.621 52.037 -0.241 0.000 1.004 76 A CB -0.463 18.389 19.000 -0.248 0.000 1.152 76 A HN 0.456 nan 8.150 nan 0.000 0.531 77 H N -0.501 118.543 119.070 -0.044 0.000 3.808 77 H HA 0.067 4.623 4.556 -0.001 0.000 0.267 77 H C 1.051 176.366 175.328 -0.022 0.000 1.168 77 H CA -0.148 55.876 56.048 -0.041 0.000 1.089 77 H CB -0.580 29.142 29.762 -0.067 0.000 3.342 77 H HN 0.398 nan 8.280 nan 0.000 0.721 78 L N 0.057 121.319 121.223 0.064 0.000 2.021 78 L HA -0.244 4.096 4.340 -0.001 0.000 0.215 78 L C 2.442 179.337 176.870 0.041 0.000 1.074 78 L CA 2.117 56.980 54.840 0.038 0.000 0.760 78 L CB -0.438 41.618 42.059 -0.005 0.000 0.889 78 L HN 0.178 nan 8.230 nan 0.000 0.433 79 D N 0.680 121.104 120.400 0.040 0.000 2.244 79 D HA -0.257 4.382 4.640 -0.001 0.000 0.197 79 D C 0.678 176.988 176.300 0.017 0.000 1.006 79 D CA 1.455 55.473 54.000 0.029 0.000 0.888 79 D CB -0.122 40.700 40.800 0.038 0.000 0.912 79 D HN 0.397 nan 8.370 nan 0.000 0.452 80 N N -1.132 117.584 118.700 0.027 0.000 2.664 80 N HA 0.100 4.840 4.740 -0.001 0.000 0.268 80 N C -0.438 175.078 175.510 0.011 0.000 1.222 80 N CA -0.408 52.637 53.050 -0.008 0.000 0.805 80 N CB 0.426 38.890 38.487 -0.038 0.000 1.399 80 N HN -0.107 nan 8.380 nan 0.000 0.547 81 L N 2.784 124.030 121.223 0.038 0.000 2.253 81 L HA 0.329 4.669 4.340 -0.001 0.000 0.205 81 L C 1.675 178.658 176.870 0.188 0.000 1.078 81 L CA 1.246 56.182 54.840 0.159 0.000 0.805 81 L CB -0.283 41.840 42.059 0.106 0.000 0.963 81 L HN 0.458 nan 8.230 nan 0.000 0.459 82 K N -0.191 120.210 120.400 0.001 0.000 2.020 82 K HA -0.090 4.230 4.320 -0.001 0.000 0.212 82 K C 2.039 178.614 176.600 -0.042 0.000 1.050 82 K CA 1.490 57.725 56.287 -0.086 0.000 0.929 82 K CB -1.446 30.876 32.500 -0.295 0.000 0.714 82 K HN 0.292 nan 8.250 nan 0.000 0.443 83 G N 0.157 108.913 108.800 -0.074 0.000 2.421 83 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 83 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 83 G C 1.535 176.363 174.900 -0.120 0.000 1.171 83 G CA 1.499 46.544 45.100 -0.091 0.000 0.775 83 G HN 0.309 nan 8.290 nan 0.000 0.543 84 T N 1.104 115.556 114.554 -0.170 0.000 2.665 84 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 84 T C 1.734 176.194 174.700 -0.399 0.000 1.035 84 T CA 1.341 63.236 62.100 -0.342 0.000 1.151 84 T CB -0.341 68.275 68.868 -0.419 0.000 0.862 84 T HN 0.261 nan 8.240 nan 0.000 0.438 85 F N 0.724 120.601 119.950 -0.121 0.000 2.692 85 F HA 0.506 5.033 4.527 -0.001 0.000 0.303 85 F C 2.033 177.785 175.800 -0.080 0.000 1.114 85 F CA -0.445 57.489 58.000 -0.110 0.000 1.361 85 F CB -0.553 38.358 39.000 -0.149 0.000 1.063 85 F HN 0.091 nan 8.300 nan 0.000 0.550 86 A N 0.326 123.176 122.820 0.050 0.000 1.892 86 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 86 A C 2.310 179.915 177.584 0.035 0.000 1.188 86 A CA 2.665 54.725 52.037 0.038 0.000 0.631 86 A CB -1.162 17.838 19.000 0.000 0.000 0.822 86 A HN 0.351 nan 8.150 nan 0.000 0.447 87 T N 0.408 114.967 114.554 0.010 0.000 2.614 87 T HA -0.104 4.245 4.350 -0.001 0.000 0.263 87 T C 1.871 176.593 174.700 0.038 0.000 1.055 87 T CA 1.437 63.542 62.100 0.008 0.000 1.162 87 T CB -0.578 68.282 68.868 -0.013 0.000 0.863 87 T HN 0.311 nan 8.240 nan 0.000 0.414 88 L N 1.076 122.341 121.223 0.071 0.000 2.089 88 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 88 L C 2.916 179.903 176.870 0.196 0.000 1.079 88 L CA 1.283 56.219 54.840 0.159 0.000 0.758 88 L CB -0.661 41.534 42.059 0.227 0.000 0.891 88 L HN 0.308 nan 8.230 nan 0.000 0.433 89 S N -0.251 115.515 115.700 0.111 0.000 2.398 89 S HA -0.322 4.148 4.470 -0.001 0.000 0.220 89 S C 1.952 176.559 174.600 0.011 0.000 1.038 89 S CA 1.980 60.206 58.200 0.044 0.000 1.080 89 S CB -0.323 62.907 63.200 0.050 0.000 1.039 89 S HN 0.469 nan 8.310 nan 0.000 0.419 90 E N -0.060 120.134 120.200 -0.010 0.000 2.136 90 E HA -0.264 4.086 4.350 -0.001 0.000 0.208 90 E C 2.090 178.668 176.600 -0.037 0.000 1.035 90 E CA 1.754 58.130 56.400 -0.041 0.000 0.838 90 E CB -0.367 29.322 29.700 -0.018 0.000 0.748 90 E HN 0.507 nan 8.360 nan 0.000 0.459 91 L N 0.174 121.389 121.223 -0.013 0.000 1.970 91 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 91 L C 2.076 178.914 176.870 -0.054 0.000 1.071 91 L CA 2.369 57.175 54.840 -0.057 0.000 0.751 91 L CB -0.670 41.336 42.059 -0.088 0.000 0.889 91 L HN 0.174 nan 8.230 nan 0.000 0.432 92 H N -1.418 117.674 119.070 0.037 0.000 2.456 92 H HA -0.109 4.447 4.556 -0.001 0.000 0.296 92 H C 1.984 177.432 175.328 0.200 0.000 1.079 92 H CA 1.555 57.692 56.048 0.148 0.000 1.322 92 H CB -0.271 29.623 29.762 0.220 0.000 1.388 92 H HN 0.486 nan 8.280 nan 0.000 0.538 93 C N 0.373 119.756 119.300 0.138 0.000 6.530 93 C HA -0.054 4.406 4.460 -0.001 0.000 0.278 93 C C 1.857 176.870 174.990 0.037 0.000 1.366 93 C CA 0.600 59.572 59.018 -0.078 0.000 1.855 93 C CB -0.815 26.468 27.740 -0.763 0.000 1.986 93 C HN 0.688 nan 8.230 nan 0.000 0.445 94 D N 0.506 120.879 120.400 -0.045 0.000 2.348 94 D HA -0.010 4.630 4.640 -0.001 0.000 0.248 94 D C 1.355 177.557 176.300 -0.162 0.000 1.142 94 D CA 0.689 54.714 54.000 0.041 0.000 0.904 94 D CB -0.144 40.682 40.800 0.044 0.000 0.901 94 D HN 0.342 nan 8.370 nan 0.000 0.523 95 K N -0.400 119.794 120.400 -0.345 0.000 2.509 95 K HA 0.267 4.587 4.320 -0.001 0.000 0.205 95 K C 1.727 178.035 176.600 -0.488 0.000 1.336 95 K CA -0.012 56.057 56.287 -0.363 0.000 0.912 95 K CB -0.172 32.234 32.500 -0.157 0.000 1.568 95 K HN 0.147 nan 8.250 nan 0.000 0.475 96 L N 0.852 121.928 121.223 -0.245 0.000 2.270 96 L HA 0.025 4.364 4.340 -0.001 0.000 0.210 96 L C -0.259 176.724 176.870 0.189 0.000 1.104 96 L CA 0.598 55.436 54.840 -0.005 0.000 0.804 96 L CB -0.245 41.866 42.059 0.087 0.000 0.937 96 L HN 0.417 nan 8.230 nan 0.000 0.450 97 H N -1.133 118.109 119.070 0.286 0.000 2.880 97 H HA -0.090 4.466 4.556 -0.000 0.000 0.304 97 H C -0.383 175.140 175.328 0.326 0.000 1.259 97 H CA 0.114 56.346 56.048 0.306 0.000 1.153 97 H CB -2.326 27.571 29.762 0.225 0.000 1.395 97 H HN 0.021 nan 8.280 nan 0.000 0.420 98 V N 0.983 121.108 119.914 0.351 0.000 2.432 98 V HA 0.040 4.160 4.120 -0.001 0.000 0.271 98 V C 1.271 177.286 176.094 -0.131 0.000 1.046 98 V CA -0.506 61.813 62.300 0.030 0.000 0.945 98 V CB 1.797 33.540 31.823 -0.134 0.000 0.992 98 V HN 0.337 nan 8.190 nan 0.000 0.471 99 D N 8.101 128.364 120.400 -0.229 0.000 2.472 99 D HA 0.020 4.660 4.640 -0.001 0.000 0.248 99 D C -1.106 174.785 176.300 -0.681 0.000 1.174 99 D CA -1.090 52.681 54.000 -0.381 0.000 0.883 99 D CB 1.758 42.419 40.800 -0.231 0.000 1.149 99 D HN 0.333 nan 8.370 nan 0.000 0.488 100 P HA -0.216 nan 4.420 nan 0.000 0.219 100 P C 1.035 178.067 177.300 -0.447 0.000 1.144 100 P CA 0.999 63.715 63.100 -0.640 0.000 0.806 100 P CB 0.374 31.931 31.700 -0.239 0.000 0.771 101 E N 1.349 121.346 120.200 -0.337 0.000 2.160 101 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 101 E C 1.603 178.084 176.600 -0.198 0.000 0.991 101 E CA 1.697 57.979 56.400 -0.197 0.000 0.810 101 E CB -1.182 28.426 29.700 -0.154 0.000 0.742 101 E HN 0.299 nan 8.360 nan 0.000 0.466 102 N N -1.007 117.501 118.700 -0.320 0.000 2.453 102 N HA -0.071 4.669 4.740 -0.001 0.000 0.183 102 N C 0.610 176.051 175.510 -0.116 0.000 1.041 102 N CA 0.812 53.723 53.050 -0.231 0.000 0.900 102 N CB -0.098 38.247 38.487 -0.238 0.000 0.961 102 N HN 0.172 nan 8.380 nan 0.000 0.443 103 F N 0.412 120.333 119.950 -0.048 0.000 2.710 103 F HA 0.179 4.705 4.527 -0.001 0.000 0.298 103 F C 1.920 177.703 175.800 -0.028 0.000 1.137 103 F CA 0.242 58.209 58.000 -0.056 0.000 1.444 103 F CB -0.154 38.791 39.000 -0.091 0.000 1.111 103 F HN -0.046 nan 8.300 nan 0.000 0.580 104 R N -0.259 120.307 120.500 0.109 0.000 2.112 104 R HA 0.106 4.446 4.340 -0.001 0.000 0.216 104 R C 2.107 178.429 176.300 0.037 0.000 1.080 104 R CA 0.510 56.652 56.100 0.069 0.000 0.996 104 R CB -0.266 30.051 30.300 0.028 0.000 0.902 104 R HN 0.253 nan 8.270 nan 0.000 0.449 105 L N 0.466 121.663 121.223 -0.043 0.000 1.994 105 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 105 L C 2.318 179.190 176.870 0.004 0.000 1.071 105 L CA 0.856 55.608 54.840 -0.147 0.000 0.745 105 L CB -0.544 41.224 42.059 -0.485 0.000 0.892 105 L HN 0.192 nan 8.230 nan 0.000 0.431 106 L N 0.751 122.010 121.223 0.060 0.000 2.012 106 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 106 L C 2.378 179.344 176.870 0.159 0.000 1.073 106 L CA 2.291 57.214 54.840 0.138 0.000 0.748 106 L CB -1.311 40.864 42.059 0.194 0.000 0.891 106 L HN 0.176 nan 8.230 nan 0.000 0.431 107 G N -1.135 107.781 108.800 0.194 0.000 2.432 107 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 107 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 107 G C 1.466 176.447 174.900 0.135 0.000 1.135 107 G CA 0.956 46.192 45.100 0.226 0.000 0.767 107 G HN 0.602 nan 8.290 nan 0.000 0.550 108 N N 0.081 118.848 118.700 0.113 0.000 2.270 108 N HA -0.084 4.656 4.740 -0.001 0.000 0.181 108 N C 2.464 178.026 175.510 0.087 0.000 1.016 108 N CA 1.195 54.306 53.050 0.101 0.000 0.870 108 N CB -0.014 38.532 38.487 0.098 0.000 0.979 108 N HN 0.343 nan 8.380 nan 0.000 0.431 109 V N -0.414 119.561 119.914 0.103 0.000 2.453 109 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 109 V C 2.151 178.234 176.094 -0.017 0.000 1.048 109 V CA 1.075 63.413 62.300 0.065 0.000 1.049 109 V CB -0.935 30.945 31.823 0.094 0.000 0.672 109 V HN 0.262 nan 8.190 nan 0.000 0.457 110 L N 0.301 121.509 121.223 -0.024 0.000 2.043 110 L HA -0.157 4.183 4.340 -0.001 0.000 0.212 110 L C 2.572 179.354 176.870 -0.147 0.000 1.075 110 L CA 2.156 56.928 54.840 -0.113 0.000 0.752 110 L CB -0.196 41.748 42.059 -0.191 0.000 0.891 110 L HN 0.324 nan 8.230 nan 0.000 0.432 111 V N -1.389 118.477 119.914 -0.081 0.000 2.759 111 V HA -0.282 3.838 4.120 -0.001 0.000 0.256 111 V C 2.440 178.419 176.094 -0.193 0.000 1.080 111 V CA 1.359 63.600 62.300 -0.098 0.000 1.101 111 V CB -0.414 31.460 31.823 0.084 0.000 0.698 111 V HN 0.570 nan 8.190 nan 0.000 0.477 112 C N -0.863 118.360 119.300 -0.127 0.000 2.505 112 C HA -0.016 4.444 4.460 -0.001 0.000 0.279 112 C C 2.685 177.562 174.990 -0.188 0.000 1.316 112 C CA 0.537 59.476 59.018 -0.132 0.000 1.720 112 C CB -0.380 27.313 27.740 -0.077 0.000 2.050 112 C HN 0.443 nan 8.230 nan 0.000 0.493 113 V N 1.385 121.180 119.914 -0.199 0.000 2.287 113 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 113 V C 2.300 178.184 176.094 -0.349 0.000 1.053 113 V CA 1.886 64.029 62.300 -0.262 0.000 1.027 113 V CB -0.794 30.858 31.823 -0.286 0.000 0.646 113 V HN 0.540 nan 8.190 nan 0.000 0.447 114 L N -0.017 120.984 121.223 -0.371 0.000 2.265 114 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 114 L C 2.531 179.079 176.870 -0.538 0.000 1.117 114 L CA 1.278 55.890 54.840 -0.381 0.000 0.782 114 L CB -0.610 41.062 42.059 -0.645 0.000 0.914 114 L HN 0.398 nan 8.230 nan 0.000 0.441 115 A N -1.576 120.862 122.820 -0.637 0.000 1.975 115 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 115 A C 2.132 179.689 177.584 -0.046 0.000 1.170 115 A CA 0.726 52.504 52.037 -0.431 0.000 0.656 115 A CB -0.614 18.228 19.000 -0.263 0.000 0.821 115 A HN 0.458 nan 8.150 nan 0.000 0.449 116 H N -1.614 117.349 119.070 -0.178 0.000 2.357 116 H HA -0.091 4.465 4.556 -0.001 0.000 0.301 116 H C 1.883 177.208 175.328 -0.004 0.000 1.082 116 H CA 1.471 57.467 56.048 -0.087 0.000 1.342 116 H CB 0.004 29.690 29.762 -0.127 0.000 1.389 116 H HN 0.726 nan 8.280 nan 0.000 0.511 117 H N -1.611 117.311 119.070 -0.246 0.000 2.482 117 H HA -0.031 4.524 4.556 -0.001 0.000 0.286 117 H C 0.675 175.583 175.328 -0.700 0.000 1.017 117 H CA 0.509 56.212 56.048 -0.577 0.000 1.322 117 H CB 0.427 29.707 29.762 -0.803 0.000 1.426 117 H HN 0.328 nan 8.280 nan 0.000 0.546 118 F N -0.146 119.825 119.950 0.035 0.000 2.661 118 F HA 0.244 4.771 4.527 -0.001 0.000 0.306 118 F C 1.931 177.785 175.800 0.089 0.000 1.094 118 F CA 0.224 58.260 58.000 0.059 0.000 1.254 118 F CB 0.262 39.323 39.000 0.101 0.000 1.040 118 F HN 0.132 nan 8.300 nan 0.000 0.562 119 G N 1.668 110.571 108.800 0.172 0.000 2.669 119 G HA2 -0.467 3.493 3.960 -0.001 0.000 0.365 119 G HA3 -0.467 3.493 3.960 -0.001 0.000 0.365 119 G C 1.620 176.641 174.900 0.202 0.000 1.119 119 G CA 1.370 46.564 45.100 0.156 0.000 0.908 119 G HN 0.362 nan 8.290 nan 0.000 0.615 120 K N 0.993 121.487 120.400 0.156 0.000 2.288 120 K HA 0.032 4.352 4.320 -0.001 0.000 0.201 120 K C 2.505 179.202 176.600 0.160 0.000 1.048 120 K CA 1.096 57.467 56.287 0.141 0.000 0.956 120 K CB -0.067 32.488 32.500 0.093 0.000 0.746 120 K HN 0.656 nan 8.250 nan 0.000 0.461 121 E N 0.080 120.404 120.200 0.207 0.000 2.152 121 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 121 E C 0.339 177.065 176.600 0.208 0.000 0.983 121 E CA 0.411 56.928 56.400 0.194 0.000 0.818 121 E CB -0.010 29.833 29.700 0.238 0.000 0.758 121 E HN 0.129 nan 8.360 nan 0.000 0.467 122 F N 3.483 123.505 119.950 0.120 0.000 2.651 122 F HA -0.021 4.505 4.527 -0.001 0.000 0.367 122 F C 0.580 176.423 175.800 0.072 0.000 1.225 122 F CA -0.118 57.932 58.000 0.084 0.000 1.310 122 F CB -0.730 38.334 39.000 0.106 0.000 1.724 122 F HN -0.201 nan 8.300 nan 0.000 0.662 123 T N 1.284 115.792 114.554 -0.076 0.000 2.802 123 T HA 0.108 4.457 4.350 -0.001 0.000 0.305 123 T C -1.452 173.131 174.700 -0.195 0.000 1.053 123 T CA -1.316 60.736 62.100 -0.081 0.000 1.058 123 T CB 0.813 69.651 68.868 -0.050 0.000 0.988 123 T HN 0.138 nan 8.240 nan 0.000 0.539 124 P HA -0.033 nan 4.420 nan 0.000 0.216 124 P C -1.504 175.728 177.300 -0.113 0.000 1.150 124 P CA 1.174 64.225 63.100 -0.082 0.000 0.843 124 P CB -0.992 30.692 31.700 -0.026 0.000 0.787 125 P HA -0.041 nan 4.420 nan 0.000 0.220 125 P C 1.419 178.636 177.300 -0.137 0.000 1.152 125 P CA 0.877 63.919 63.100 -0.097 0.000 0.812 125 P CB -0.235 31.422 31.700 -0.072 0.000 0.792 126 V N -0.295 119.488 119.914 -0.218 0.000 2.871 126 V HA -0.162 3.958 4.120 -0.001 0.000 0.256 126 V C 2.510 178.387 176.094 -0.361 0.000 1.082 126 V CA 1.448 63.594 62.300 -0.257 0.000 1.105 126 V CB -0.876 30.762 31.823 -0.308 0.000 0.713 126 V HN 0.197 nan 8.190 nan 0.000 0.473 127 Q N 0.251 119.739 119.800 -0.520 0.000 2.062 127 Q HA -0.091 4.248 4.340 -0.001 0.000 0.196 127 Q C 2.282 178.285 176.000 0.005 0.000 0.967 127 Q CA 1.547 57.150 55.803 -0.333 0.000 0.832 127 Q CB -0.131 28.501 28.738 -0.177 0.000 0.899 127 Q HN 0.578 nan 8.270 nan 0.000 0.442 128 A N 0.664 123.464 122.820 -0.033 0.000 2.070 128 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 128 A C 2.138 179.723 177.584 0.001 0.000 1.159 128 A CA 1.468 53.509 52.037 0.006 0.000 0.656 128 A CB -0.551 18.441 19.000 -0.015 0.000 0.800 128 A HN 0.508 nan 8.150 nan 0.000 0.453 129 A N -1.615 121.186 122.820 -0.032 0.000 1.897 129 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 129 A C 2.028 179.553 177.584 -0.099 0.000 1.181 129 A CA 1.337 53.320 52.037 -0.090 0.000 0.620 129 A CB -0.619 18.291 19.000 -0.150 0.000 0.821 129 A HN 0.549 nan 8.150 nan 0.000 0.443 130 Y N -0.183 120.121 120.300 0.007 0.000 2.337 130 Y HA -0.090 4.459 4.550 -0.001 0.000 0.293 130 Y C 2.658 178.606 175.900 0.081 0.000 1.123 130 Y CA 1.289 59.432 58.100 0.072 0.000 1.201 130 Y CB 0.073 38.647 38.460 0.189 0.000 1.011 130 Y HN 0.264 nan 8.280 nan 0.000 0.545 131 Q N 0.619 120.549 119.800 0.218 0.000 2.234 131 Q HA -0.184 4.156 4.340 -0.001 0.000 0.206 131 Q C 1.773 177.831 176.000 0.097 0.000 0.980 131 Q CA 1.302 57.197 55.803 0.153 0.000 0.869 131 Q CB -0.132 28.675 28.738 0.116 0.000 0.912 131 Q HN 0.544 nan 8.270 nan 0.000 0.436 132 K N -0.258 120.176 120.400 0.056 0.000 2.076 132 K HA -0.029 4.291 4.320 -0.001 0.000 0.204 132 K C 2.191 178.804 176.600 0.022 0.000 1.051 132 K CA 1.007 57.309 56.287 0.025 0.000 0.949 132 K CB 0.040 32.535 32.500 -0.008 0.000 0.726 132 K HN -0.001 nan 8.250 nan 0.000 0.443 133 V N 1.410 121.337 119.914 0.022 0.000 2.295 133 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 133 V C 2.353 178.493 176.094 0.078 0.000 1.049 133 V CA 1.470 63.785 62.300 0.024 0.000 1.024 133 V CB -0.492 31.336 31.823 0.008 0.000 0.648 133 V HN 0.043 nan 8.190 nan 0.000 0.447 134 V N 0.383 120.394 119.914 0.162 0.000 2.407 134 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 134 V C 2.661 178.802 176.094 0.079 0.000 1.055 134 V CA 2.032 64.450 62.300 0.196 0.000 1.049 134 V CB -1.060 30.896 31.823 0.222 0.000 0.662 134 V HN 0.563 nan 8.190 nan 0.000 0.455 135 A N 0.354 123.206 122.820 0.053 0.000 1.898 135 A HA 0.039 4.359 4.320 -0.001 0.000 0.214 135 A C 2.436 180.003 177.584 -0.028 0.000 1.183 135 A CA 1.547 53.598 52.037 0.023 0.000 0.622 135 A CB -1.165 17.854 19.000 0.032 0.000 0.824 135 A HN 0.489 nan 8.150 nan 0.000 0.444 136 G N -0.334 108.443 108.800 -0.038 0.000 2.476 136 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 136 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 136 G C 1.536 176.318 174.900 -0.197 0.000 1.164 136 G CA 1.420 46.471 45.100 -0.081 0.000 0.768 136 G HN 0.303 nan 8.290 nan 0.000 0.560 137 V N 1.457 121.203 119.914 -0.280 0.000 2.307 137 V HA -0.064 4.055 4.120 -0.001 0.000 0.245 137 V C 3.339 179.081 176.094 -0.587 0.000 1.045 137 V CA 1.914 63.826 62.300 -0.648 0.000 1.024 137 V CB -0.822 30.574 31.823 -0.712 0.000 0.651 137 V HN 0.478 nan 8.190 nan 0.000 0.449 138 A N 0.486 123.135 122.820 -0.285 0.000 2.032 138 A HA -0.251 4.068 4.320 -0.001 0.000 0.221 138 A C 1.981 179.521 177.584 -0.074 0.000 1.165 138 A CA 2.182 54.142 52.037 -0.129 0.000 0.645 138 A CB -0.555 18.461 19.000 0.027 0.000 0.807 138 A HN 0.656 nan 8.150 nan 0.000 0.453 139 N N -0.098 118.544 118.700 -0.097 0.000 2.336 139 N HA 0.053 4.792 4.740 -0.001 0.000 0.177 139 N C 1.897 177.390 175.510 -0.028 0.000 1.018 139 N CA 1.240 54.287 53.050 -0.006 0.000 0.878 139 N CB -0.610 37.880 38.487 0.006 0.000 0.997 139 N HN 0.421 nan 8.380 nan 0.000 0.433 140 A N 1.451 124.162 122.820 -0.182 0.000 1.978 140 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 140 A C 2.276 179.786 177.584 -0.123 0.000 1.170 140 A CA 0.983 52.916 52.037 -0.172 0.000 0.636 140 A CB -0.685 18.158 19.000 -0.263 0.000 0.810 140 A HN 0.189 nan 8.150 nan 0.000 0.448 141 L N -1.285 119.758 121.223 -0.298 0.000 2.179 141 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 141 L C 2.650 179.517 176.870 -0.005 0.000 1.096 141 L CA 0.781 55.432 54.840 -0.315 0.000 0.779 141 L CB -0.230 41.301 42.059 -0.880 0.000 0.922 141 L HN 0.396 nan 8.230 nan 0.000 0.443 142 A N -1.739 121.213 122.820 0.219 0.000 2.238 142 A HA -0.121 4.199 4.320 -0.001 0.000 0.208 142 A C 1.721 179.641 177.584 0.560 0.000 1.177 142 A CA 0.312 52.718 52.037 0.616 0.000 0.804 142 A CB -0.646 18.666 19.000 0.520 0.000 0.823 142 A HN 0.380 nan 8.150 nan 0.000 0.482 143 H N 1.010 120.218 119.070 0.229 0.000 2.253 143 H HA -0.079 4.477 4.556 -0.001 0.000 0.296 143 H C 1.666 177.155 175.328 0.269 0.000 1.074 143 H CA 2.013 58.184 56.048 0.204 0.000 1.263 143 H CB 0.086 29.872 29.762 0.040 0.000 1.363 143 H HN 0.170 nan 8.280 nan 0.000 0.489 144 K N 0.429 120.859 120.400 0.050 0.000 2.521 144 K HA -0.184 4.136 4.320 -0.001 0.000 0.198 144 K C 0.541 177.040 176.600 -0.168 0.000 1.046 144 K CA 0.776 56.993 56.287 -0.116 0.000 0.931 144 K CB -0.467 31.924 32.500 -0.181 0.000 0.764 144 K HN 0.521 nan 8.250 nan 0.000 0.487 145 Y N -0.119 120.242 120.300 0.101 0.000 2.496 145 Y HA 0.046 4.595 4.550 -0.001 0.000 0.313 145 Y C 0.435 176.147 175.900 -0.313 0.000 1.184 145 Y CA -0.111 57.950 58.100 -0.065 0.000 1.275 145 Y CB -0.220 38.185 38.460 -0.092 0.000 1.103 145 Y HN 0.094 nan 8.280 nan 0.000 0.513 146 H N 0.000 119.060 119.070 -0.016 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 146 H CB 0.000 29.681 29.762 -0.134 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496