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 1bzz_1_D 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 2 H N 3.417 122.460 119.070 -0.045 0.000 2.741 2 H HA 0.638 5.201 4.556 0.011 0.000 0.282 2 H C -1.486 173.814 175.328 -0.046 0.000 1.122 2 H CA -0.412 55.611 56.048 -0.042 0.000 1.293 2 H CB 0.882 30.625 29.762 -0.031 0.000 1.415 2 H HN 0.643 nan 8.280 nan 0.000 0.472 3 L N 4.966 125.930 121.223 -0.432 0.000 2.329 3 L HA 0.186 4.533 4.340 0.011 0.000 0.279 3 L C 1.044 177.630 176.870 -0.474 0.000 1.014 3 L CA -0.912 53.692 54.840 -0.393 0.000 0.814 3 L CB 2.048 43.968 42.059 -0.232 0.000 1.257 3 L HN 0.634 nan 8.230 nan 0.000 0.424 4 T N -0.778 113.549 114.554 -0.378 0.000 2.802 4 T HA 0.144 4.501 4.350 0.011 0.000 0.305 4 T C -1.763 172.844 174.700 -0.156 0.000 1.053 4 T CA -1.204 60.755 62.100 -0.236 0.000 1.058 4 T CB 0.860 69.648 68.868 -0.132 0.000 0.988 4 T HN 0.372 nan 8.240 nan 0.000 0.539 5 P HA -0.082 nan 4.420 nan 0.000 0.218 5 P C 1.271 178.528 177.300 -0.072 0.000 1.146 5 P CA 0.955 64.009 63.100 -0.077 0.000 0.813 5 P CB 0.075 31.745 31.700 -0.049 0.000 0.778 6 E N -0.250 119.908 120.200 -0.069 0.000 2.112 6 E HA -0.099 4.257 4.350 0.011 0.000 0.190 6 E C 1.912 178.471 176.600 -0.068 0.000 0.979 6 E CA 0.874 57.240 56.400 -0.057 0.000 0.814 6 E CB -0.654 29.020 29.700 -0.042 0.000 0.762 6 E HN 0.453 nan 8.360 nan 0.000 0.460 7 E N 0.770 120.914 120.200 -0.093 0.000 2.072 7 E HA -0.158 4.198 4.350 0.011 0.000 0.191 7 E C 1.992 178.515 176.600 -0.129 0.000 0.985 7 E CA 0.973 57.305 56.400 -0.113 0.000 0.801 7 E CB -0.018 29.597 29.700 -0.140 0.000 0.750 7 E HN -0.006 nan 8.360 nan 0.000 0.452 8 K N 0.946 121.268 120.400 -0.129 0.000 2.057 8 K HA -0.131 4.195 4.320 0.011 0.000 0.207 8 K C 2.320 178.864 176.600 -0.092 0.000 1.049 8 K CA 1.575 57.786 56.287 -0.128 0.000 0.931 8 K CB -0.101 32.330 32.500 -0.116 0.000 0.714 8 K HN 0.091 nan 8.250 nan 0.000 0.440 9 S N -0.256 115.403 115.700 -0.067 0.000 2.402 9 S HA -0.053 4.423 4.470 0.011 0.000 0.229 9 S C 2.174 176.763 174.600 -0.019 0.000 1.021 9 S CA 0.818 58.996 58.200 -0.037 0.000 0.974 9 S CB -0.308 62.875 63.200 -0.028 0.000 0.800 9 S HN 0.298 nan 8.310 nan 0.000 0.484 10 A N 1.604 124.408 122.820 -0.027 0.000 1.902 10 A HA 0.070 4.397 4.320 0.011 0.000 0.217 10 A C 2.410 180.032 177.584 0.063 0.000 1.181 10 A CA 1.658 53.701 52.037 0.011 0.000 0.623 10 A CB -1.164 17.832 19.000 -0.006 0.000 0.818 10 A HN 0.447 nan 8.150 nan 0.000 0.443 11 V N -0.568 119.318 119.914 -0.047 0.000 2.237 11 V HA -0.238 3.889 4.120 0.011 0.000 0.245 11 V C 2.778 178.924 176.094 0.086 0.000 1.046 11 V CA 2.579 64.785 62.300 -0.156 0.000 1.007 11 V CB -1.242 30.318 31.823 -0.439 0.000 0.638 11 V HN 0.591 nan 8.190 nan 0.000 0.445 12 T N 0.194 114.764 114.554 0.026 0.000 2.684 12 T HA -0.182 4.174 4.350 0.011 0.000 0.267 12 T C 2.023 176.808 174.700 0.141 0.000 1.036 12 T CA 1.734 63.886 62.100 0.086 0.000 1.148 12 T CB -0.475 68.400 68.868 0.011 0.000 0.863 12 T HN 0.567 nan 8.240 nan 0.000 0.436 13 A N 1.153 124.029 122.820 0.093 0.000 1.908 13 A HA -0.004 4.323 4.320 0.011 0.000 0.218 13 A C 2.312 179.946 177.584 0.083 0.000 1.181 13 A CA 1.187 53.268 52.037 0.074 0.000 0.627 13 A CB -0.855 18.170 19.000 0.042 0.000 0.818 13 A HN 0.474 nan 8.150 nan 0.000 0.445 14 L N -1.541 119.756 121.223 0.124 0.000 2.093 14 L HA -0.138 4.209 4.340 0.011 0.000 0.208 14 L C 2.461 179.385 176.870 0.090 0.000 1.085 14 L CA 1.408 56.251 54.840 0.005 0.000 0.755 14 L CB -0.415 41.681 42.059 0.063 0.000 0.904 14 L HN 0.776 nan 8.230 nan 0.000 0.435 15 W N 0.813 122.179 121.300 0.111 0.000 2.392 15 W HA -0.145 4.521 4.660 0.010 0.000 0.279 15 W C 1.881 178.457 176.519 0.094 0.000 1.225 15 W CA 1.308 58.740 57.345 0.146 0.000 1.233 15 W CB -0.211 29.376 29.460 0.212 0.000 1.122 15 W HN 0.278 nan 8.180 nan 0.000 0.561 16 G N 0.573 109.471 108.800 0.164 0.000 2.470 16 G HA2 -0.267 3.700 3.960 0.011 0.000 0.220 16 G HA3 -0.267 3.700 3.960 0.011 0.000 0.220 16 G C 1.437 176.345 174.900 0.012 0.000 1.121 16 G CA 0.652 45.797 45.100 0.075 0.000 0.766 16 G HN 0.281 nan 8.290 nan 0.000 0.553 17 K N -0.248 120.156 120.400 0.006 0.000 2.367 17 K HA 0.232 4.559 4.320 0.011 0.000 0.194 17 K C 0.136 176.785 176.600 0.081 0.000 1.027 17 K CA -0.281 56.049 56.287 0.072 0.000 1.075 17 K CB 1.023 33.613 32.500 0.150 0.000 0.845 17 K HN 0.109 nan 8.250 nan 0.000 0.529 18 V N 3.153 122.991 119.914 -0.126 0.000 2.555 18 V HA -0.002 4.124 4.120 0.011 0.000 0.286 18 V C 0.163 176.071 176.094 -0.311 0.000 1.044 18 V CA -0.703 61.421 62.300 -0.293 0.000 1.026 18 V CB 0.800 32.118 31.823 -0.841 0.000 0.981 18 V HN 0.251 nan 8.190 nan 0.000 0.480 19 N N 4.921 123.460 118.700 -0.268 0.000 2.439 19 N HA 0.106 4.853 4.740 0.011 0.000 0.243 19 N C 0.735 176.108 175.510 -0.228 0.000 1.088 19 N CA 0.001 52.929 53.050 -0.203 0.000 0.940 19 N CB 1.444 39.834 38.487 -0.161 0.000 1.180 19 N HN 0.372 nan 8.380 nan 0.000 0.505 20 V N 2.940 122.739 119.914 -0.191 0.000 2.392 20 V HA -0.240 3.887 4.120 0.011 0.000 0.249 20 V C 1.477 177.527 176.094 -0.074 0.000 1.059 20 V CA 1.661 63.886 62.300 -0.126 0.000 1.051 20 V CB -0.373 31.450 31.823 -0.000 0.000 0.658 20 V HN 0.585 nan 8.190 nan 0.000 0.455 21 D N 0.068 120.430 120.400 -0.064 0.000 2.103 21 D HA -0.190 4.457 4.640 0.011 0.000 0.190 21 D C 2.225 178.482 176.300 -0.072 0.000 0.997 21 D CA 1.665 55.636 54.000 -0.048 0.000 0.833 21 D CB -0.259 40.516 40.800 -0.042 0.000 0.961 21 D HN 0.554 nan 8.370 nan 0.000 0.447 22 E N 0.112 120.249 120.200 -0.106 0.000 2.051 22 E HA -0.106 4.251 4.350 0.011 0.000 0.192 22 E C 2.332 178.839 176.600 -0.155 0.000 0.991 22 E CA 0.665 56.988 56.400 -0.128 0.000 0.799 22 E CB 0.038 29.640 29.700 -0.162 0.000 0.748 22 E HN 0.063 nan 8.360 nan 0.000 0.449 23 V N 0.860 120.650 119.914 -0.208 0.000 2.427 23 V HA -0.163 3.964 4.120 0.011 0.000 0.248 23 V C 2.319 178.341 176.094 -0.121 0.000 1.051 23 V CA 1.844 64.018 62.300 -0.210 0.000 1.048 23 V CB -0.879 30.769 31.823 -0.293 0.000 0.666 23 V HN 0.399 nan 8.190 nan 0.000 0.456 24 G N 0.322 109.070 108.800 -0.086 0.000 2.446 24 G HA2 -0.188 3.778 3.960 0.011 0.000 0.217 24 G HA3 -0.188 3.778 3.960 0.011 0.000 0.217 24 G C 1.634 176.509 174.900 -0.043 0.000 1.168 24 G CA 1.008 46.082 45.100 -0.043 0.000 0.771 24 G HN 0.573 nan 8.290 nan 0.000 0.551 25 G N 0.059 108.830 108.800 -0.047 0.000 2.402 25 G HA2 -0.117 3.849 3.960 0.011 0.000 0.216 25 G HA3 -0.117 3.849 3.960 0.011 0.000 0.216 25 G C 1.655 176.528 174.900 -0.044 0.000 1.162 25 G CA 1.045 46.122 45.100 -0.039 0.000 0.777 25 G HN 0.364 nan 8.290 nan 0.000 0.539 26 E N 0.715 120.881 120.200 -0.058 0.000 2.051 26 E HA -0.077 4.280 4.350 0.011 0.000 0.192 26 E C 2.981 179.549 176.600 -0.052 0.000 0.991 26 E CA 1.041 57.408 56.400 -0.054 0.000 0.799 26 E CB -0.344 29.320 29.700 -0.060 0.000 0.748 26 E HN 0.307 nan 8.360 nan 0.000 0.449 27 A N 1.126 123.912 122.820 -0.057 0.000 1.858 27 A HA -0.183 4.143 4.320 0.011 0.000 0.216 27 A C 2.269 179.835 177.584 -0.030 0.000 1.190 27 A CA 1.400 53.408 52.037 -0.048 0.000 0.617 27 A CB -0.746 18.217 19.000 -0.062 0.000 0.827 27 A HN 0.262 nan 8.150 nan 0.000 0.443 28 L N -0.029 121.178 121.223 -0.027 0.000 2.046 28 L HA -0.007 4.339 4.340 0.011 0.000 0.208 28 L C 2.466 179.311 176.870 -0.041 0.000 1.077 28 L CA 2.211 57.038 54.840 -0.021 0.000 0.747 28 L CB -0.929 41.123 42.059 -0.013 0.000 0.896 28 L HN 0.332 nan 8.230 nan 0.000 0.432 29 G N -0.912 107.862 108.800 -0.043 0.000 2.418 29 G HA2 -0.260 3.707 3.960 0.011 0.000 0.217 29 G HA3 -0.260 3.707 3.960 0.011 0.000 0.217 29 G C 1.738 176.604 174.900 -0.056 0.000 1.158 29 G CA 0.757 45.828 45.100 -0.048 0.000 0.771 29 G HN 0.374 nan 8.290 nan 0.000 0.545 30 R N -0.559 119.906 120.500 -0.058 0.000 2.115 30 R HA 0.033 4.379 4.340 0.011 0.000 0.230 30 R C 2.475 178.732 176.300 -0.072 0.000 1.111 30 R CA 0.945 56.998 56.100 -0.078 0.000 0.976 30 R CB -0.463 29.788 30.300 -0.081 0.000 0.870 30 R HN 0.382 nan 8.270 nan 0.000 0.445 31 L N 0.783 121.996 121.223 -0.018 0.000 2.017 31 L HA -0.165 4.182 4.340 0.011 0.000 0.208 31 L C 1.787 178.645 176.870 -0.019 0.000 1.073 31 L CA 1.684 56.552 54.840 0.047 0.000 0.745 31 L CB -0.316 41.788 42.059 0.074 0.000 0.894 31 L HN 0.061 nan 8.230 nan 0.000 0.432 32 L N -1.275 119.925 121.223 -0.039 0.000 2.201 32 L HA -0.096 4.251 4.340 0.011 0.000 0.212 32 L C 2.353 179.172 176.870 -0.086 0.000 1.105 32 L CA 1.085 55.897 54.840 -0.046 0.000 0.775 32 L CB -1.013 41.022 42.059 -0.039 0.000 0.913 32 L HN 0.135 nan 8.230 nan 0.000 0.440 33 V N -1.759 118.089 119.914 -0.111 0.000 2.331 33 V HA -0.130 3.996 4.120 0.011 0.000 0.242 33 V C 2.324 178.288 176.094 -0.216 0.000 1.034 33 V CA 1.039 63.262 62.300 -0.129 0.000 1.027 33 V CB -0.079 31.676 31.823 -0.113 0.000 0.667 33 V HN 0.165 nan 8.190 nan 0.000 0.457 34 V N -1.389 118.325 119.914 -0.333 0.000 2.453 34 V HA -0.115 4.012 4.120 0.011 0.000 0.247 34 V C 0.677 176.242 176.094 -0.881 0.000 1.048 34 V CA 1.353 63.284 62.300 -0.616 0.000 1.049 34 V CB -0.592 30.777 31.823 -0.758 0.000 0.672 34 V HN 0.612 nan 8.190 nan 0.000 0.457 35 Y N 0.129 120.175 120.300 -0.423 0.000 2.662 35 Y HA 0.393 4.949 4.550 0.010 0.000 0.358 35 Y C -1.799 173.581 175.900 -0.866 0.000 1.041 35 Y CA -2.900 54.586 58.100 -1.024 0.000 1.184 35 Y CB 0.648 38.479 38.460 -1.048 0.000 1.114 35 Y HN 0.104 nan 8.280 nan 0.000 0.650 36 P HA -0.162 nan 4.420 nan 0.000 0.222 36 P C 1.143 178.448 177.300 0.009 0.000 1.147 36 P CA 1.336 64.372 63.100 -0.106 0.000 0.790 36 P CB -0.026 31.678 31.700 0.008 0.000 0.780 37 W N 1.232 122.583 121.300 0.086 0.000 2.387 37 W HA -0.134 4.533 4.660 0.010 0.000 0.272 37 W C 1.665 178.206 176.519 0.037 0.000 1.224 37 W CA 1.559 58.926 57.345 0.037 0.000 1.210 37 W CB -2.596 26.883 29.460 0.031 0.000 1.125 37 W HN -0.044 nan 8.180 nan 0.000 0.572 38 T N -1.396 113.108 114.554 -0.083 0.000 2.977 38 T HA -0.202 4.154 4.350 0.011 0.000 0.271 38 T C 1.493 176.333 174.700 0.234 0.000 1.105 38 T CA 1.538 63.711 62.100 0.123 0.000 1.116 38 T CB -0.571 68.345 68.868 0.079 0.000 0.878 38 T HN 0.496 nan 8.240 nan 0.000 0.509 39 Q N 0.990 120.872 119.800 0.136 0.000 2.364 39 Q HA -0.060 4.287 4.340 0.011 0.000 0.207 39 Q C 2.526 178.540 176.000 0.023 0.000 0.970 39 Q CA 0.909 56.817 55.803 0.175 0.000 0.888 39 Q CB -0.305 28.489 28.738 0.094 0.000 0.951 39 Q HN 0.771 nan 8.270 nan 0.000 0.469 40 R N 0.024 120.425 120.500 -0.165 0.000 2.200 40 R HA -0.147 4.199 4.340 0.011 0.000 0.234 40 R C 0.863 176.806 176.300 -0.595 0.000 1.127 40 R CA 1.412 57.279 56.100 -0.388 0.000 0.989 40 R CB -0.369 29.617 30.300 -0.524 0.000 0.869 40 R HN 0.180 nan 8.270 nan 0.000 0.459 41 F N -0.405 119.342 119.950 -0.337 0.000 2.765 41 F HA 0.248 4.780 4.527 0.009 0.000 0.302 41 F C 0.325 175.468 175.800 -1.095 0.000 1.111 41 F CA -0.049 57.513 58.000 -0.731 0.000 1.359 41 F CB 0.350 38.731 39.000 -1.031 0.000 1.097 41 F HN -0.108 nan 8.300 nan 0.000 0.577 42 F N -0.602 119.223 119.950 -0.208 0.000 2.841 42 F HA 0.275 4.808 4.527 0.010 0.000 0.358 42 F C 1.387 177.043 175.800 -0.240 0.000 1.261 42 F CA -0.777 56.917 58.000 -0.510 0.000 1.233 42 F CB -0.257 38.290 39.000 -0.755 0.000 1.008 42 F HN -0.184 nan 8.300 nan 0.000 0.507 43 E N 0.214 120.396 120.200 -0.029 0.000 2.160 43 E HA -0.182 4.174 4.350 0.011 0.000 0.195 43 E C 2.061 178.725 176.600 0.106 0.000 0.991 43 E CA 1.626 58.046 56.400 0.033 0.000 0.810 43 E CB -0.192 29.507 29.700 -0.002 0.000 0.742 43 E HN 0.403 nan 8.360 nan 0.000 0.466 44 S N -0.364 115.426 115.700 0.151 0.000 2.631 44 S HA 0.047 4.523 4.470 0.011 0.000 0.217 44 S C 1.165 175.992 174.600 0.380 0.000 0.958 44 S CA -0.297 58.036 58.200 0.221 0.000 0.920 44 S CB -0.264 63.050 63.200 0.191 0.000 0.776 44 S HN -0.026 nan 8.310 nan 0.000 0.517 45 F N 2.627 122.636 119.950 0.099 0.000 2.811 45 F HA 0.425 4.957 4.527 0.007 0.000 0.301 45 F C 1.834 177.661 175.800 0.046 0.000 1.151 45 F CA -0.333 57.713 58.000 0.078 0.000 1.412 45 F CB -0.411 38.644 39.000 0.091 0.000 1.113 45 F HN 0.527 nan 8.300 nan 0.000 0.579 46 G N -0.028 108.902 108.800 0.217 0.000 2.445 46 G HA2 -0.210 3.757 3.960 0.011 0.000 0.212 46 G HA3 -0.210 3.757 3.960 0.011 0.000 0.212 46 G C -1.042 173.922 174.900 0.107 0.000 1.217 46 G CA -0.553 44.618 45.100 0.118 0.000 1.002 46 G HN 0.074 nan 8.290 nan 0.000 0.574 47 D N 1.009 121.452 120.400 0.072 0.000 2.339 47 D HA 0.526 5.172 4.640 0.011 0.000 0.256 47 D C 1.240 177.575 176.300 0.058 0.000 1.214 47 D CA 0.067 54.099 54.000 0.054 0.000 0.877 47 D CB 0.362 41.182 40.800 0.033 0.000 1.111 47 D HN 0.450 nan 8.370 nan 0.000 0.478 48 L N 2.837 124.094 121.223 0.056 0.000 3.184 48 L HA 0.069 4.415 4.340 0.011 0.000 0.283 48 L C 1.929 178.816 176.870 0.029 0.000 1.218 48 L CA -0.126 54.743 54.840 0.048 0.000 1.028 48 L CB 0.213 42.314 42.059 0.069 0.000 1.400 48 L HN 0.346 nan 8.230 nan 0.000 0.591 49 S N -0.517 115.198 115.700 0.025 0.000 2.383 49 S HA -0.064 4.413 4.470 0.011 0.000 0.227 49 S C 1.090 175.695 174.600 0.008 0.000 1.026 49 S CA 1.137 59.348 58.200 0.017 0.000 0.981 49 S CB -0.397 62.813 63.200 0.017 0.000 0.818 49 S HN 0.479 nan 8.310 nan 0.000 0.472 50 T N -2.909 111.647 114.554 0.003 0.000 2.916 50 T HA 0.618 4.975 4.350 0.011 0.000 0.292 50 T C -2.657 172.035 174.700 -0.013 0.000 1.064 50 T CA -1.937 60.159 62.100 -0.006 0.000 1.011 50 T CB 1.546 70.411 68.868 -0.005 0.000 1.152 50 T HN -0.179 nan 8.240 nan 0.000 0.510 51 P HA -0.062 nan 4.420 nan 0.000 0.216 51 P C 1.077 178.362 177.300 -0.026 0.000 1.150 51 P CA 0.996 64.077 63.100 -0.032 0.000 0.837 51 P CB 0.071 31.747 31.700 -0.041 0.000 0.786 52 D N -0.901 119.487 120.400 -0.020 0.000 2.117 52 D HA -0.089 4.558 4.640 0.011 0.000 0.198 52 D C 1.967 178.260 176.300 -0.012 0.000 0.982 52 D CA 1.384 55.374 54.000 -0.016 0.000 0.828 52 D CB -0.295 40.497 40.800 -0.014 0.000 0.967 52 D HN 0.036 nan 8.370 nan 0.000 0.464 53 A N 1.015 123.831 122.820 -0.007 0.000 1.865 53 A HA -0.159 4.168 4.320 0.011 0.000 0.217 53 A C 2.589 180.174 177.584 0.003 0.000 1.191 53 A CA 1.416 53.453 52.037 0.001 0.000 0.623 53 A CB -0.938 18.067 19.000 0.008 0.000 0.826 53 A HN 0.116 nan 8.150 nan 0.000 0.444 54 V N 0.257 120.170 119.914 -0.000 0.000 2.252 54 V HA -0.337 3.790 4.120 0.011 0.000 0.249 54 V C 2.724 178.812 176.094 -0.010 0.000 1.056 54 V CA 2.254 64.554 62.300 -0.001 0.000 1.022 54 V CB -0.754 31.062 31.823 -0.013 0.000 0.641 54 V HN 0.536 nan 8.190 nan 0.000 0.445 55 M N 0.439 120.027 119.600 -0.019 0.000 2.229 55 M HA -0.021 4.466 4.480 0.011 0.000 0.264 55 M C 2.060 178.347 176.300 -0.021 0.000 1.063 55 M CA 1.929 57.214 55.300 -0.024 0.000 1.114 55 M CB -1.578 31.005 32.600 -0.029 0.000 1.387 55 M HN 0.456 nan 8.290 nan 0.000 0.420 56 G N 0.261 109.050 108.800 -0.018 0.000 3.141 56 G HA2 -0.058 3.909 3.960 0.011 0.000 0.218 56 G HA3 -0.058 3.909 3.960 0.011 0.000 0.218 56 G C 0.485 175.372 174.900 -0.021 0.000 1.170 56 G CA -0.293 44.796 45.100 -0.019 0.000 0.769 56 G HN 0.380 nan 8.290 nan 0.000 0.546 57 N N 1.512 120.202 118.700 -0.017 0.000 2.452 57 N HA 0.095 4.842 4.740 0.011 0.000 0.266 57 N C -1.117 174.363 175.510 -0.050 0.000 1.175 57 N CA -1.519 51.517 53.050 -0.022 0.000 0.945 57 N CB 2.237 40.727 38.487 0.005 0.000 1.063 57 N HN -0.029 nan 8.380 nan 0.000 0.472 58 P HA -0.080 nan 4.420 nan 0.000 0.219 58 P C 0.665 177.879 177.300 -0.143 0.000 1.150 58 P CA 1.230 64.281 63.100 -0.082 0.000 0.814 58 P CB 0.534 32.193 31.700 -0.069 0.000 0.787 59 K N -0.245 120.012 120.400 -0.239 0.000 2.148 59 K HA -0.040 4.286 4.320 0.011 0.000 0.204 59 K C 2.113 178.420 176.600 -0.488 0.000 1.050 59 K CA 0.819 56.789 56.287 -0.529 0.000 0.942 59 K CB -0.970 30.971 32.500 -0.933 0.000 0.724 59 K HN -0.063 nan 8.250 nan 0.000 0.446 60 V N 1.563 121.366 119.914 -0.185 0.000 2.295 60 V HA -0.286 3.841 4.120 0.011 0.000 0.246 60 V C 1.944 178.048 176.094 0.015 0.000 1.049 60 V CA 1.729 64.048 62.300 0.033 0.000 1.024 60 V CB -0.346 31.504 31.823 0.045 0.000 0.648 60 V HN 0.297 nan 8.190 nan 0.000 0.447 61 K N 0.321 120.704 120.400 -0.029 0.000 2.057 61 K HA -0.157 4.170 4.320 0.011 0.000 0.207 61 K C 2.331 178.926 176.600 -0.009 0.000 1.049 61 K CA 1.550 57.823 56.287 -0.023 0.000 0.931 61 K CB -0.472 32.007 32.500 -0.035 0.000 0.714 61 K HN 0.473 nan 8.250 nan 0.000 0.440 62 A N 1.201 124.008 122.820 -0.023 0.000 1.877 62 A HA -0.235 4.091 4.320 0.011 0.000 0.216 62 A C 2.018 179.649 177.584 0.079 0.000 1.186 62 A CA 1.883 53.922 52.037 0.004 0.000 0.620 62 A CB -0.797 18.181 19.000 -0.036 0.000 0.822 62 A HN 0.343 nan 8.150 nan 0.000 0.443 63 H N -0.334 118.746 119.070 0.015 0.000 2.353 63 H HA -0.012 4.551 4.556 0.012 0.000 0.300 63 H C 2.233 177.631 175.328 0.117 0.000 1.090 63 H CA 1.656 57.787 56.048 0.138 0.000 1.327 63 H CB -0.706 29.249 29.762 0.322 0.000 1.383 63 H HN 0.349 nan 8.280 nan 0.000 0.508 64 G N 0.525 109.351 108.800 0.044 0.000 2.476 64 G HA2 -0.365 3.601 3.960 0.011 0.000 0.218 64 G HA3 -0.365 3.601 3.960 0.011 0.000 0.218 64 G C 1.744 176.628 174.900 -0.026 0.000 1.164 64 G CA 1.002 46.090 45.100 -0.020 0.000 0.768 64 G HN 0.455 nan 8.290 nan 0.000 0.560 65 K N 0.507 120.905 120.400 -0.004 0.000 2.057 65 K HA -0.084 4.243 4.320 0.011 0.000 0.207 65 K C 2.505 179.122 176.600 0.029 0.000 1.049 65 K CA 1.284 57.579 56.287 0.013 0.000 0.931 65 K CB -0.170 32.338 32.500 0.013 0.000 0.714 65 K HN 0.231 nan 8.250 nan 0.000 0.440 66 K N 0.249 120.653 120.400 0.008 0.000 2.026 66 K HA -0.105 4.222 4.320 0.011 0.000 0.208 66 K C 2.113 178.725 176.600 0.020 0.000 1.048 66 K CA 1.480 57.781 56.287 0.023 0.000 0.929 66 K CB -0.172 32.352 32.500 0.041 0.000 0.713 66 K HN -0.003 nan 8.250 nan 0.000 0.439 67 V N 2.227 122.090 119.914 -0.084 0.000 2.287 67 V HA -0.245 3.882 4.120 0.011 0.000 0.248 67 V C 2.336 178.506 176.094 0.127 0.000 1.053 67 V CA 1.559 63.856 62.300 -0.005 0.000 1.027 67 V CB -0.385 31.376 31.823 -0.103 0.000 0.646 67 V HN 0.334 nan 8.190 nan 0.000 0.447 68 L N 0.139 121.439 121.223 0.128 0.000 2.141 68 L HA -0.080 4.267 4.340 0.011 0.000 0.209 68 L C 2.527 179.623 176.870 0.376 0.000 1.094 68 L CA 1.696 56.692 54.840 0.261 0.000 0.763 68 L CB -1.111 41.061 42.059 0.189 0.000 0.908 68 L HN 0.512 nan 8.230 nan 0.000 0.437 69 G N -0.501 108.445 108.800 0.243 0.000 2.418 69 G HA2 -0.274 3.693 3.960 0.011 0.000 0.217 69 G HA3 -0.274 3.693 3.960 0.011 0.000 0.217 69 G C 1.710 176.752 174.900 0.238 0.000 1.158 69 G CA 0.806 46.041 45.100 0.226 0.000 0.771 69 G HN 0.490 nan 8.290 nan 0.000 0.545 70 A N 0.163 123.123 122.820 0.233 0.000 1.930 70 A HA 0.143 4.470 4.320 0.011 0.000 0.217 70 A C 2.153 179.942 177.584 0.341 0.000 1.175 70 A CA 1.413 53.596 52.037 0.244 0.000 0.627 70 A CB -0.498 18.651 19.000 0.249 0.000 0.815 70 A HN 0.392 nan 8.150 nan 0.000 0.443 71 F N 1.723 121.804 119.950 0.219 0.000 2.134 71 F HA -0.184 4.349 4.527 0.010 0.000 0.299 71 F C 2.507 178.373 175.800 0.110 0.000 1.097 71 F CA 1.910 60.017 58.000 0.178 0.000 1.264 71 F CB -0.263 38.794 39.000 0.093 0.000 1.001 71 F HN 0.223 nan 8.300 nan 0.000 0.479 72 S N 0.370 116.270 115.700 0.333 0.000 2.370 72 S HA -0.238 4.239 4.470 0.011 0.000 0.226 72 S C 1.526 176.144 174.600 0.031 0.000 1.033 72 S CA 1.519 59.851 58.200 0.221 0.000 1.011 72 S CB -0.635 62.882 63.200 0.529 0.000 0.852 72 S HN 0.455 nan 8.310 nan 0.000 0.457 73 D N 1.529 121.970 120.400 0.069 0.000 2.133 73 D HA -0.068 4.578 4.640 0.011 0.000 0.195 73 D C 2.121 178.420 176.300 -0.002 0.000 0.997 73 D CA 1.371 55.388 54.000 0.029 0.000 0.840 73 D CB -0.905 39.875 40.800 -0.033 0.000 0.947 73 D HN 0.506 nan 8.370 nan 0.000 0.452 74 G N 0.063 108.800 108.800 -0.104 0.000 2.471 74 G HA2 -0.164 3.802 3.960 0.011 0.000 0.219 74 G HA3 -0.164 3.802 3.960 0.011 0.000 0.219 74 G C 1.457 176.259 174.900 -0.162 0.000 1.125 74 G CA 0.047 45.084 45.100 -0.105 0.000 0.775 74 G HN 0.160 nan 8.290 nan 0.000 0.548 75 L N 0.963 122.005 121.223 -0.302 0.000 2.275 75 L HA 0.209 4.556 4.340 0.011 0.000 0.215 75 L C 2.937 179.658 176.870 -0.249 0.000 1.119 75 L CA 1.247 55.867 54.840 -0.367 0.000 0.790 75 L CB -0.556 41.178 42.059 -0.543 0.000 0.919 75 L HN 0.271 nan 8.230 nan 0.000 0.443 76 A N -1.976 120.712 122.820 -0.219 0.000 2.123 76 A HA -0.047 4.279 4.320 0.011 0.000 0.214 76 A C 0.471 177.633 177.584 -0.705 0.000 1.152 76 A CA 0.558 52.355 52.037 -0.399 0.000 0.728 76 A CB -0.644 18.133 19.000 -0.372 0.000 0.814 76 A HN 0.573 nan 8.150 nan 0.000 0.464 77 H N -1.479 117.499 119.070 -0.153 0.000 2.624 77 H HA 0.326 4.889 4.556 0.012 0.000 0.233 77 H C 0.525 175.775 175.328 -0.130 0.000 1.376 77 H CA -0.626 55.339 56.048 -0.139 0.000 1.137 77 H CB 0.267 29.930 29.762 -0.164 0.000 1.867 77 H HN 0.147 nan 8.280 nan 0.000 0.547 78 L N 1.531 122.702 121.223 -0.087 0.000 2.265 78 L HA -0.139 4.208 4.340 0.011 0.000 0.215 78 L C 1.741 178.576 176.870 -0.058 0.000 1.117 78 L CA 1.681 56.465 54.840 -0.093 0.000 0.782 78 L CB -0.276 41.699 42.059 -0.140 0.000 0.914 78 L HN 0.620 nan 8.230 nan 0.000 0.441 79 D N -2.789 117.586 120.400 -0.043 0.000 2.348 79 D HA -0.083 4.564 4.640 0.011 0.000 0.211 79 D C 0.470 176.760 176.300 -0.016 0.000 0.998 79 D CA 0.217 54.201 54.000 -0.027 0.000 0.873 79 D CB 0.008 40.790 40.800 -0.029 0.000 0.925 79 D HN 0.233 nan 8.370 nan 0.000 0.524 80 N N 0.249 118.945 118.700 -0.006 0.000 2.673 80 N HA 0.179 4.925 4.740 0.011 0.000 0.265 80 N C 0.790 176.286 175.510 -0.023 0.000 1.709 80 N CA -0.199 52.841 53.050 -0.017 0.000 0.792 80 N CB 0.410 38.886 38.487 -0.019 0.000 1.286 80 N HN -0.019 nan 8.380 nan 0.000 0.506 81 L N 0.206 121.431 121.223 0.003 0.000 2.017 81 L HA -0.097 4.250 4.340 0.011 0.000 0.208 81 L C 1.959 178.896 176.870 0.111 0.000 1.073 81 L CA 1.143 56.036 54.840 0.089 0.000 0.745 81 L CB -0.087 42.026 42.059 0.090 0.000 0.894 81 L HN 0.264 nan 8.230 nan 0.000 0.432 82 K N 0.070 120.475 120.400 0.009 0.000 2.032 82 K HA -0.151 4.176 4.320 0.011 0.000 0.209 82 K C 2.014 178.614 176.600 -0.001 0.000 1.048 82 K CA 1.542 57.812 56.287 -0.028 0.000 0.927 82 K CB -0.612 31.753 32.500 -0.225 0.000 0.712 82 K HN 0.379 nan 8.250 nan 0.000 0.441 83 G N -0.628 108.145 108.800 -0.045 0.000 2.408 83 G HA2 -0.213 3.754 3.960 0.011 0.000 0.217 83 G HA3 -0.213 3.754 3.960 0.011 0.000 0.217 83 G C 1.455 176.278 174.900 -0.128 0.000 1.150 83 G CA 1.287 46.349 45.100 -0.063 0.000 0.776 83 G HN 0.259 nan 8.290 nan 0.000 0.542 84 T N 0.873 115.302 114.554 -0.210 0.000 2.746 84 T HA -0.061 4.296 4.350 0.011 0.000 0.267 84 T C 1.627 176.010 174.700 -0.527 0.000 1.039 84 T CA 0.881 62.703 62.100 -0.462 0.000 1.142 84 T CB -0.263 68.220 68.868 -0.642 0.000 0.866 84 T HN 0.225 nan 8.240 nan 0.000 0.444 85 F N 0.763 120.657 119.950 -0.093 0.000 2.693 85 F HA 0.515 5.048 4.527 0.010 0.000 0.303 85 F C 2.017 177.806 175.800 -0.018 0.000 1.097 85 F CA -0.745 57.214 58.000 -0.069 0.000 1.330 85 F CB -0.595 38.344 39.000 -0.102 0.000 1.067 85 F HN 0.084 nan 8.300 nan 0.000 0.565 86 A N 0.077 122.959 122.820 0.104 0.000 1.873 86 A HA -0.226 4.101 4.320 0.011 0.000 0.218 86 A C 2.340 179.983 177.584 0.099 0.000 1.193 86 A CA 2.661 54.766 52.037 0.112 0.000 0.629 86 A CB -1.167 17.873 19.000 0.066 0.000 0.826 86 A HN 0.317 nan 8.150 nan 0.000 0.447 87 T N 0.457 115.048 114.554 0.061 0.000 2.708 87 T HA -0.076 4.281 4.350 0.011 0.000 0.266 87 T C 1.827 176.589 174.700 0.103 0.000 1.037 87 T CA 1.451 63.585 62.100 0.056 0.000 1.146 87 T CB -0.409 68.473 68.868 0.024 0.000 0.865 87 T HN 0.355 nan 8.240 nan 0.000 0.435 88 L N 0.969 122.283 121.223 0.152 0.000 2.131 88 L HA -0.110 4.236 4.340 0.011 0.000 0.210 88 L C 2.888 179.941 176.870 0.305 0.000 1.092 88 L CA 1.000 55.996 54.840 0.260 0.000 0.759 88 L CB -0.635 41.608 42.059 0.307 0.000 0.903 88 L HN 0.307 nan 8.230 nan 0.000 0.435 89 S N -0.142 115.686 115.700 0.214 0.000 2.356 89 S HA -0.220 4.256 4.470 0.011 0.000 0.223 89 S C 1.856 176.545 174.600 0.149 0.000 1.032 89 S CA 1.498 59.831 58.200 0.221 0.000 1.005 89 S CB -0.078 63.261 63.200 0.231 0.000 0.867 89 S HN 0.431 nan 8.310 nan 0.000 0.449 90 E N 0.130 120.384 120.200 0.090 0.000 2.106 90 E HA -0.130 4.227 4.350 0.011 0.000 0.192 90 E C 2.088 178.678 176.600 -0.015 0.000 0.984 90 E CA 1.183 57.590 56.400 0.011 0.000 0.806 90 E CB -0.264 29.450 29.700 0.024 0.000 0.750 90 E HN 0.455 nan 8.360 nan 0.000 0.458 91 L N 0.590 121.835 121.223 0.036 0.000 2.017 91 L HA -0.192 4.155 4.340 0.011 0.000 0.208 91 L C 1.941 178.752 176.870 -0.098 0.000 1.073 91 L CA 2.028 56.851 54.840 -0.029 0.000 0.745 91 L CB -0.466 41.589 42.059 -0.006 0.000 0.894 91 L HN 0.075 nan 8.230 nan 0.000 0.432 92 H N -1.960 117.110 119.070 -0.001 0.000 2.421 92 H HA -0.153 4.412 4.556 0.014 0.000 0.298 92 H C 2.358 177.627 175.328 -0.097 0.000 1.087 92 H CA 1.722 57.806 56.048 0.060 0.000 1.330 92 H CB -0.480 29.495 29.762 0.354 0.000 1.388 92 H HN 0.580 nan 8.280 nan 0.000 0.526 93 C N 0.272 119.392 119.300 -0.301 0.000 2.587 93 C HA -0.078 4.389 4.460 0.011 0.000 0.282 93 C C 2.262 177.044 174.990 -0.346 0.000 1.277 93 C CA 0.940 59.545 59.018 -0.689 0.000 1.702 93 C CB -0.430 26.548 27.740 -1.271 0.000 2.113 93 C HN 0.534 nan 8.230 nan 0.000 0.490 94 D N 0.418 120.670 120.400 -0.246 0.000 2.123 94 D HA -0.051 4.595 4.640 0.011 0.000 0.200 94 D C 2.244 178.370 176.300 -0.290 0.000 0.976 94 D CA 1.129 55.039 54.000 -0.150 0.000 0.831 94 D CB -0.291 40.496 40.800 -0.021 0.000 0.974 94 D HN 0.558 nan 8.370 nan 0.000 0.469 95 K N 0.084 120.293 120.400 -0.318 0.000 2.214 95 K HA 0.198 4.525 4.320 0.011 0.000 0.201 95 K C 2.274 178.576 176.600 -0.497 0.000 1.049 95 K CA 0.127 56.217 56.287 -0.328 0.000 0.978 95 K CB 0.192 32.593 32.500 -0.165 0.000 0.842 95 K HN 0.179 nan 8.250 nan 0.000 0.474 96 L N 0.237 121.205 121.223 -0.425 0.000 2.307 96 L HA 0.085 4.431 4.340 0.011 0.000 0.211 96 L C -0.079 176.670 176.870 -0.201 0.000 1.099 96 L CA 0.219 54.888 54.840 -0.284 0.000 0.816 96 L CB -0.589 41.323 42.059 -0.245 0.000 0.952 96 L HN 0.306 nan 8.230 nan 0.000 0.455 97 H N -1.044 118.048 119.070 0.038 0.000 2.839 97 H HA -0.101 4.461 4.556 0.009 0.000 0.298 97 H C -0.210 175.220 175.328 0.169 0.000 1.224 97 H CA 0.173 56.279 56.048 0.098 0.000 1.144 97 H CB -2.239 27.582 29.762 0.099 0.000 1.372 97 H HN 0.088 nan 8.280 nan 0.000 0.408 98 V N 1.516 121.490 119.914 0.099 0.000 2.432 98 V HA 0.035 4.162 4.120 0.011 0.000 0.271 98 V C 1.097 177.158 176.094 -0.055 0.000 1.046 98 V CA -0.478 61.696 62.300 -0.210 0.000 0.945 98 V CB 1.673 33.255 31.823 -0.401 0.000 0.992 98 V HN 0.257 nan 8.190 nan 0.000 0.471 99 D N 8.052 128.440 120.400 -0.020 0.000 2.487 99 D HA 0.061 4.708 4.640 0.011 0.000 0.243 99 D C -1.429 174.579 176.300 -0.486 0.000 1.154 99 D CA -1.651 52.280 54.000 -0.115 0.000 0.876 99 D CB 1.762 42.579 40.800 0.029 0.000 1.161 99 D HN 0.247 nan 8.370 nan 0.000 0.478 100 P HA -0.116 nan 4.420 nan 0.000 0.228 100 P C 0.924 177.871 177.300 -0.587 0.000 1.151 100 P CA 0.638 63.188 63.100 -0.917 0.000 0.770 100 P CB 0.281 31.593 31.700 -0.647 0.000 0.786 101 E N 0.959 120.956 120.200 -0.339 0.000 2.204 101 E HA -0.201 4.155 4.350 0.011 0.000 0.195 101 E C 1.503 177.991 176.600 -0.187 0.000 0.990 101 E CA 1.448 57.740 56.400 -0.180 0.000 0.821 101 E CB -1.104 28.545 29.700 -0.085 0.000 0.750 101 E HN 0.248 nan 8.360 nan 0.000 0.477 102 N N -0.956 117.565 118.700 -0.298 0.000 2.289 102 N HA -0.117 4.630 4.740 0.011 0.000 0.184 102 N C 0.984 176.413 175.510 -0.136 0.000 1.016 102 N CA 1.189 54.110 53.050 -0.215 0.000 0.872 102 N CB -0.169 38.159 38.487 -0.265 0.000 0.973 102 N HN 0.164 nan 8.380 nan 0.000 0.433 103 F N 0.860 120.759 119.950 -0.084 0.000 2.186 103 F HA 0.021 4.554 4.527 0.009 0.000 0.299 103 F C 2.222 177.979 175.800 -0.071 0.000 1.090 103 F CA 0.716 58.659 58.000 -0.095 0.000 1.307 103 F CB -0.607 38.309 39.000 -0.140 0.000 1.019 103 F HN -0.105 nan 8.300 nan 0.000 0.489 104 R N 0.229 120.777 120.500 0.079 0.000 2.075 104 R HA -0.069 4.278 4.340 0.011 0.000 0.232 104 R C 2.269 178.561 176.300 -0.013 0.000 1.126 104 R CA 1.004 57.121 56.100 0.029 0.000 0.963 104 R CB -0.697 29.600 30.300 -0.005 0.000 0.858 104 R HN 0.262 nan 8.270 nan 0.000 0.435 105 L N 0.023 121.200 121.223 -0.076 0.000 2.017 105 L HA -0.176 4.171 4.340 0.011 0.000 0.208 105 L C 2.261 179.107 176.870 -0.040 0.000 1.073 105 L CA 0.836 55.574 54.840 -0.171 0.000 0.745 105 L CB -0.507 41.338 42.059 -0.357 0.000 0.894 105 L HN 0.205 nan 8.230 nan 0.000 0.432 106 L N 0.348 121.578 121.223 0.013 0.000 2.042 106 L HA -0.103 4.243 4.340 0.011 0.000 0.210 106 L C 2.367 179.246 176.870 0.016 0.000 1.076 106 L CA 2.114 56.977 54.840 0.038 0.000 0.749 106 L CB -1.030 41.071 42.059 0.069 0.000 0.893 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.704 108.113 108.800 0.029 0.000 2.469 107 G HA2 -0.340 3.627 3.960 0.011 0.000 0.219 107 G HA3 -0.340 3.627 3.960 0.011 0.000 0.219 107 G C 1.446 176.379 174.900 0.056 0.000 1.150 107 G CA 0.990 46.113 45.100 0.038 0.000 0.763 107 G HN 0.462 nan 8.290 nan 0.000 0.561 108 N N 0.154 118.890 118.700 0.060 0.000 2.171 108 N HA -0.066 4.681 4.740 0.011 0.000 0.184 108 N C 2.360 177.921 175.510 0.086 0.000 1.021 108 N CA 0.978 54.079 53.050 0.084 0.000 0.854 108 N CB -0.512 38.025 38.487 0.083 0.000 0.994 108 N HN 0.188 nan 8.380 nan 0.000 0.426 109 V N 1.426 121.391 119.914 0.086 0.000 2.407 109 V HA -0.166 3.960 4.120 0.011 0.000 0.248 109 V C 2.349 178.446 176.094 0.006 0.000 1.055 109 V CA 0.953 63.293 62.300 0.066 0.000 1.049 109 V CB -0.529 31.346 31.823 0.086 0.000 0.662 109 V HN 0.198 nan 8.190 nan 0.000 0.455 110 L N 0.006 121.219 121.223 -0.017 0.000 2.042 110 L HA -0.138 4.209 4.340 0.011 0.000 0.210 110 L C 2.367 179.197 176.870 -0.066 0.000 1.076 110 L CA 1.861 56.664 54.840 -0.062 0.000 0.749 110 L CB -0.541 41.445 42.059 -0.123 0.000 0.893 110 L HN 0.122 nan 8.230 nan 0.000 0.432 111 V N -1.117 118.799 119.914 0.002 0.000 2.287 111 V HA -0.391 3.736 4.120 0.011 0.000 0.248 111 V C 2.661 178.708 176.094 -0.078 0.000 1.053 111 V CA 2.019 64.340 62.300 0.034 0.000 1.027 111 V CB -0.847 31.102 31.823 0.212 0.000 0.646 111 V HN 0.664 nan 8.190 nan 0.000 0.447 112 C N -0.709 118.584 119.300 -0.011 0.000 2.401 112 C HA -0.140 4.327 4.460 0.011 0.000 0.276 112 C C 2.756 177.704 174.990 -0.070 0.000 1.233 112 C CA 1.126 60.131 59.018 -0.021 0.000 1.753 112 C CB -0.897 26.840 27.740 -0.005 0.000 2.029 112 C HN 0.459 nan 8.230 nan 0.000 0.478 113 V N 0.691 120.554 119.914 -0.086 0.000 2.358 113 V HA -0.185 3.942 4.120 0.011 0.000 0.246 113 V C 2.277 178.295 176.094 -0.126 0.000 1.047 113 V CA 1.771 64.031 62.300 -0.065 0.000 1.035 113 V CB -0.541 31.238 31.823 -0.074 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.105 121.159 121.223 -0.281 0.000 2.056 114 L HA -0.131 4.216 4.340 0.011 0.000 0.207 114 L C 2.753 179.320 176.870 -0.504 0.000 1.078 114 L CA 1.559 56.173 54.840 -0.376 0.000 0.749 114 L CB -0.872 40.768 42.059 -0.699 0.000 0.901 114 L HN 0.345 nan 8.230 nan 0.000 0.433 115 A N -0.931 121.458 122.820 -0.718 0.000 1.902 115 A HA -0.286 4.040 4.320 0.011 0.000 0.217 115 A C 2.278 179.851 177.584 -0.018 0.000 1.181 115 A CA 1.790 53.668 52.037 -0.266 0.000 0.623 115 A CB -1.005 18.011 19.000 0.026 0.000 0.818 115 A HN 0.535 nan 8.150 nan 0.000 0.443 116 H N -2.117 116.878 119.070 -0.125 0.000 2.353 116 H HA -0.211 4.351 4.556 0.011 0.000 0.300 116 H C 2.170 177.410 175.328 -0.147 0.000 1.090 116 H CA 2.065 58.055 56.048 -0.098 0.000 1.327 116 H CB -0.071 29.637 29.762 -0.089 0.000 1.383 116 H HN 0.723 nan 8.280 nan 0.000 0.508 117 H N -0.546 118.313 119.070 -0.351 0.000 2.333 117 H HA -0.091 4.472 4.556 0.012 0.000 0.302 117 H C 1.593 176.514 175.328 -0.678 0.000 1.075 117 H CA 2.108 57.785 56.048 -0.620 0.000 1.348 117 H CB -0.180 29.129 29.762 -0.754 0.000 1.393 117 H HN 0.225 nan 8.280 nan 0.000 0.509 118 F N -0.049 119.817 119.950 -0.140 0.000 2.664 118 F HA 0.201 4.734 4.527 0.011 0.000 0.296 118 F C 2.043 177.820 175.800 -0.038 0.000 1.125 118 F CA 0.667 58.620 58.000 -0.078 0.000 1.444 118 F CB -0.309 38.715 39.000 0.039 0.000 1.114 118 F HN 0.463 nan 8.300 nan 0.000 0.576 119 G N 0.821 109.669 108.800 0.079 0.000 2.611 119 G HA2 -0.468 3.499 3.960 0.011 0.000 0.301 119 G HA3 -0.468 3.499 3.960 0.011 0.000 0.301 119 G C 1.254 176.253 174.900 0.166 0.000 1.233 119 G CA 0.648 45.798 45.100 0.083 0.000 0.993 119 G HN 0.281 nan 8.290 nan 0.000 0.553 120 K N 1.091 121.560 120.400 0.114 0.000 2.286 120 K HA -0.119 4.208 4.320 0.011 0.000 0.203 120 K C 2.437 179.113 176.600 0.127 0.000 1.045 120 K CA 2.034 58.385 56.287 0.106 0.000 0.935 120 K CB -0.229 32.310 32.500 0.065 0.000 0.737 120 K HN 0.680 nan 8.250 nan 0.000 0.460 121 E N -0.611 119.687 120.200 0.163 0.000 2.274 121 E HA -0.156 4.200 4.350 0.011 0.000 0.194 121 E C 0.230 176.947 176.600 0.194 0.000 0.996 121 E CA 0.232 56.723 56.400 0.152 0.000 0.840 121 E CB -0.050 29.740 29.700 0.150 0.000 0.772 121 E HN 0.162 nan 8.360 nan 0.000 0.491 122 F N 3.669 123.674 119.950 0.092 0.000 2.626 122 F HA 0.049 4.583 4.527 0.011 0.000 0.353 122 F C 0.559 176.401 175.800 0.071 0.000 1.230 122 F CA -0.551 57.497 58.000 0.080 0.000 1.298 122 F CB -0.442 38.628 39.000 0.117 0.000 1.670 122 F HN -0.207 nan 8.300 nan 0.000 0.633 123 T N 1.834 116.333 114.554 -0.091 0.000 2.813 123 T HA 0.207 4.563 4.350 0.011 0.000 0.297 123 T C -1.540 173.044 174.700 -0.194 0.000 1.036 123 T CA -1.412 60.634 62.100 -0.091 0.000 1.044 123 T CB 1.083 69.922 68.868 -0.048 0.000 0.993 123 T HN 0.177 nan 8.240 nan 0.000 0.535 124 P HA -0.063 nan 4.420 nan 0.000 0.216 124 P C -1.437 175.793 177.300 -0.116 0.000 1.157 124 P CA 1.444 64.487 63.100 -0.095 0.000 0.880 124 P CB -1.137 30.541 31.700 -0.036 0.000 0.791 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.578 178.817 177.300 -0.103 0.000 1.150 125 P CA 1.015 64.067 63.100 -0.079 0.000 0.832 125 P CB -0.449 31.219 31.700 -0.054 0.000 0.787 126 V N 0.141 119.959 119.914 -0.160 0.000 2.358 126 V HA -0.261 3.865 4.120 0.011 0.000 0.246 126 V C 2.782 178.747 176.094 -0.216 0.000 1.047 126 V CA 1.942 64.151 62.300 -0.153 0.000 1.035 126 V CB -1.249 30.474 31.823 -0.166 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.212 119.674 119.800 -0.562 0.000 2.061 127 Q HA -0.248 4.099 4.340 0.011 0.000 0.204 127 Q C 2.245 178.228 176.000 -0.029 0.000 0.984 127 Q CA 2.245 57.782 55.803 -0.445 0.000 0.846 127 Q CB -0.330 28.181 28.738 -0.378 0.000 0.902 127 Q HN 0.605 nan 8.270 nan 0.000 0.421 128 A N 0.813 123.601 122.820 -0.054 0.000 1.940 128 A HA -0.167 4.159 4.320 0.011 0.000 0.219 128 A C 2.286 179.876 177.584 0.010 0.000 1.176 128 A CA 1.890 53.925 52.037 -0.002 0.000 0.631 128 A CB -0.999 17.988 19.000 -0.021 0.000 0.814 128 A HN 0.605 nan 8.150 nan 0.000 0.446 129 A N -1.629 121.182 122.820 -0.014 0.000 1.873 129 A HA -0.053 4.274 4.320 0.011 0.000 0.215 129 A C 2.092 179.631 177.584 -0.075 0.000 1.186 129 A CA 1.502 53.496 52.037 -0.072 0.000 0.616 129 A CB -0.803 18.128 19.000 -0.114 0.000 0.823 129 A HN 0.558 nan 8.150 nan 0.000 0.442 130 Y N 0.370 120.703 120.300 0.054 0.000 2.224 130 Y HA -0.225 4.331 4.550 0.011 0.000 0.289 130 Y C 2.866 178.846 175.900 0.132 0.000 1.146 130 Y CA 1.855 60.044 58.100 0.148 0.000 1.182 130 Y CB -0.085 38.558 38.460 0.306 0.000 0.983 130 Y HN 0.326 nan 8.280 nan 0.000 0.524 131 Q N 0.384 120.324 119.800 0.232 0.000 2.124 131 Q HA -0.193 4.154 4.340 0.011 0.000 0.202 131 Q C 2.034 178.094 176.000 0.100 0.000 0.977 131 Q CA 1.374 57.275 55.803 0.163 0.000 0.850 131 Q CB -0.291 28.520 28.738 0.121 0.000 0.901 131 Q HN 0.520 nan 8.270 nan 0.000 0.429 132 K N 0.027 120.458 120.400 0.052 0.000 2.097 132 K HA -0.061 4.265 4.320 0.011 0.000 0.205 132 K C 2.206 178.809 176.600 0.005 0.000 1.050 132 K CA 0.934 57.230 56.287 0.016 0.000 0.938 132 K CB 0.032 32.522 32.500 -0.018 0.000 0.718 132 K HN -0.001 nan 8.250 nan 0.000 0.442 133 V N 1.429 121.338 119.914 -0.009 0.000 2.270 133 V HA -0.219 3.908 4.120 0.011 0.000 0.245 133 V C 2.415 178.551 176.094 0.070 0.000 1.043 133 V CA 1.901 64.182 62.300 -0.031 0.000 1.014 133 V CB -0.471 31.278 31.823 -0.123 0.000 0.645 133 V HN 0.233 nan 8.190 nan 0.000 0.447 134 V N -0.604 119.420 119.914 0.184 0.000 2.515 134 V HA -0.121 4.005 4.120 0.011 0.000 0.250 134 V C 2.436 178.595 176.094 0.109 0.000 1.058 134 V CA 1.896 64.330 62.300 0.223 0.000 1.064 134 V CB -1.289 30.672 31.823 0.229 0.000 0.675 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.355 124.219 122.820 0.074 0.000 1.933 135 A HA 0.081 4.408 4.320 0.011 0.000 0.218 135 A C 2.401 179.993 177.584 0.012 0.000 1.175 135 A CA 1.887 53.950 52.037 0.043 0.000 0.628 135 A CB -1.496 17.529 19.000 0.041 0.000 0.814 135 A HN 0.711 nan 8.150 nan 0.000 0.444 136 G N -0.424 108.375 108.800 -0.002 0.000 2.421 136 G HA2 -0.138 3.828 3.960 0.011 0.000 0.216 136 G HA3 -0.138 3.828 3.960 0.011 0.000 0.216 136 G C 1.524 176.381 174.900 -0.071 0.000 1.171 136 G CA 1.322 46.403 45.100 -0.031 0.000 0.775 136 G HN 0.314 nan 8.290 nan 0.000 0.543 137 V N 1.613 121.462 119.914 -0.108 0.000 2.295 137 V HA -0.131 3.996 4.120 0.011 0.000 0.246 137 V C 3.349 179.261 176.094 -0.303 0.000 1.049 137 V CA 2.059 64.192 62.300 -0.278 0.000 1.024 137 V CB -0.951 30.716 31.823 -0.259 0.000 0.648 137 V HN 0.484 nan 8.190 nan 0.000 0.447 138 A N -0.095 122.647 122.820 -0.130 0.000 1.908 138 A HA -0.272 4.055 4.320 0.011 0.000 0.218 138 A C 2.163 179.728 177.584 -0.032 0.000 1.181 138 A CA 2.184 54.189 52.037 -0.054 0.000 0.627 138 A CB -0.767 18.274 19.000 0.069 0.000 0.818 138 A HN 0.618 nan 8.150 nan 0.000 0.445 139 N N -0.098 118.587 118.700 -0.024 0.000 2.142 139 N HA -0.122 4.624 4.740 0.011 0.000 0.186 139 N C 2.038 177.558 175.510 0.017 0.000 1.023 139 N CA 1.235 54.294 53.050 0.015 0.000 0.852 139 N CB -0.216 38.279 38.487 0.014 0.000 0.998 139 N HN 0.460 nan 8.380 nan 0.000 0.424 140 A N 1.467 124.257 122.820 -0.050 0.000 1.908 140 A HA -0.101 4.226 4.320 0.011 0.000 0.218 140 A C 2.255 179.836 177.584 -0.006 0.000 1.181 140 A CA 1.031 53.060 52.037 -0.014 0.000 0.627 140 A CB -0.725 18.289 19.000 0.024 0.000 0.818 140 A HN 0.226 nan 8.150 nan 0.000 0.445 141 L N -1.172 119.915 121.223 -0.226 0.000 2.217 141 L HA -0.094 4.253 4.340 0.011 0.000 0.211 141 L C 2.732 179.655 176.870 0.087 0.000 1.107 141 L CA 0.814 55.476 54.840 -0.297 0.000 0.783 141 L CB -0.209 41.197 42.059 -1.088 0.000 0.919 141 L HN 0.438 nan 8.230 nan 0.000 0.442 142 A N -2.086 120.822 122.820 0.147 0.000 2.218 142 A HA -0.124 4.202 4.320 0.011 0.000 0.209 142 A C 2.059 179.828 177.584 0.308 0.000 1.168 142 A CA 0.165 52.293 52.037 0.152 0.000 0.804 142 A CB -0.708 18.302 19.000 0.016 0.000 0.834 142 A HN 0.418 nan 8.150 nan 0.000 0.482 143 H N 0.618 119.801 119.070 0.189 0.000 2.353 143 H HA -0.095 4.468 4.556 0.011 0.000 0.298 143 H C 0.605 176.055 175.328 0.204 0.000 1.103 143 H CA 1.563 57.707 56.048 0.160 0.000 1.293 143 H CB 0.277 30.102 29.762 0.105 0.000 1.372 143 H HN 0.197 nan 8.280 nan 0.000 0.501 144 K N 0.627 121.136 120.400 0.182 0.000 2.437 144 K HA 0.020 4.347 4.320 0.011 0.000 0.198 144 K C -0.480 176.230 176.600 0.184 0.000 1.024 144 K CA -0.181 56.163 56.287 0.094 0.000 1.148 144 K CB -0.490 32.072 32.500 0.102 0.000 0.860 144 K HN 0.231 nan 8.250 nan 0.000 0.515 145 Y N 1.721 122.082 120.300 0.101 0.000 2.411 145 Y HA 0.071 4.628 4.550 0.012 0.000 0.333 145 Y C 1.164 177.142 175.900 0.131 0.000 1.186 145 Y CA 0.038 58.205 58.100 0.111 0.000 1.381 145 Y CB 0.412 38.910 38.460 0.065 0.000 1.273 145 Y HN 0.318 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.129 119.070 0.098 0.000 2.539 146 H HA 0.000 4.562 4.556 0.010 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.768 29.762 0.010 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496