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 1y4f_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPATQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 H N 1.899 120.947 119.070 -0.036 0.000 3.157 2 H HA 0.373 4.927 4.556 -0.003 0.000 0.260 2 H C -1.419 173.883 175.328 -0.043 0.000 1.232 2 H CA 0.028 56.054 56.048 -0.036 0.000 1.488 2 H CB 0.616 30.361 29.762 -0.028 0.000 1.548 2 H HN 0.367 nan 8.280 nan 0.000 0.487 3 L N 4.663 125.715 121.223 -0.284 0.000 2.307 3 L HA 0.144 4.482 4.340 -0.003 0.000 0.284 3 L C 0.708 177.365 176.870 -0.356 0.000 1.023 3 L CA -0.398 54.291 54.840 -0.252 0.000 0.810 3 L CB 1.802 43.752 42.059 -0.182 0.000 1.231 3 L HN 0.623 nan 8.230 nan 0.000 0.423 4 T N 0.888 115.286 114.554 -0.260 0.000 2.882 4 T HA 0.347 4.695 4.350 -0.003 0.000 0.287 4 T C -1.913 172.700 174.700 -0.146 0.000 1.014 4 T CA -1.546 60.431 62.100 -0.205 0.000 1.049 4 T CB 1.079 69.882 68.868 -0.109 0.000 1.001 4 T HN 0.424 nan 8.240 nan 0.000 0.525 5 P HA -0.100 nan 4.420 nan 0.000 0.216 5 P C 1.570 178.824 177.300 -0.076 0.000 1.153 5 P CA 0.932 63.978 63.100 -0.090 0.000 0.858 5 P CB 0.104 31.763 31.700 -0.068 0.000 0.789 6 E N -0.327 119.834 120.200 -0.066 0.000 2.152 6 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 6 E C 1.923 178.485 176.600 -0.064 0.000 0.983 6 E CA 0.933 57.301 56.400 -0.054 0.000 0.818 6 E CB -0.313 29.363 29.700 -0.040 0.000 0.758 6 E HN 0.447 nan 8.360 nan 0.000 0.467 7 E N 0.588 120.739 120.200 -0.082 0.000 2.047 7 E HA -0.183 4.166 4.350 -0.003 0.000 0.191 7 E C 2.075 178.602 176.600 -0.123 0.000 0.987 7 E CA 1.058 57.399 56.400 -0.099 0.000 0.799 7 E CB -0.059 29.576 29.700 -0.108 0.000 0.752 7 E HN 0.045 nan 8.360 nan 0.000 0.449 8 K N 0.721 121.046 120.400 -0.125 0.000 2.147 8 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 8 K C 2.258 178.798 176.600 -0.100 0.000 1.049 8 K CA 1.479 57.687 56.287 -0.132 0.000 0.936 8 K CB -0.088 32.336 32.500 -0.126 0.000 0.722 8 K HN -0.074 nan 8.250 nan 0.000 0.446 9 S N -0.502 115.154 115.700 -0.073 0.000 2.371 9 S HA -0.007 4.461 4.470 -0.003 0.000 0.224 9 S C 1.924 176.508 174.600 -0.027 0.000 1.029 9 S CA 0.912 59.086 58.200 -0.044 0.000 0.978 9 S CB -0.319 62.860 63.200 -0.036 0.000 0.833 9 S HN 0.493 nan 8.310 nan 0.000 0.466 10 A N 0.936 123.734 122.820 -0.037 0.000 1.908 10 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 10 A C 2.305 179.901 177.584 0.020 0.000 1.181 10 A CA 1.870 53.901 52.037 -0.011 0.000 0.627 10 A CB -1.104 17.880 19.000 -0.027 0.000 0.818 10 A HN 0.430 nan 8.150 nan 0.000 0.445 11 V N -0.526 119.339 119.914 -0.082 0.000 2.261 11 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 11 V C 2.774 178.914 176.094 0.077 0.000 1.047 11 V CA 2.536 64.734 62.300 -0.170 0.000 1.015 11 V CB -1.192 30.360 31.823 -0.452 0.000 0.642 11 V HN 0.607 nan 8.190 nan 0.000 0.446 12 T N 0.132 114.702 114.554 0.025 0.000 2.746 12 T HA -0.163 4.185 4.350 -0.003 0.000 0.267 12 T C 2.042 176.835 174.700 0.156 0.000 1.039 12 T CA 1.585 63.742 62.100 0.095 0.000 1.142 12 T CB -0.458 68.421 68.868 0.018 0.000 0.866 12 T HN 0.575 nan 8.240 nan 0.000 0.444 13 A N 1.442 124.321 122.820 0.098 0.000 1.849 13 A HA -0.122 4.196 4.320 -0.003 0.000 0.217 13 A C 2.257 179.898 177.584 0.096 0.000 1.202 13 A CA 1.821 53.905 52.037 0.079 0.000 0.629 13 A CB -1.124 17.901 19.000 0.042 0.000 0.834 13 A HN 0.423 nan 8.150 nan 0.000 0.447 14 L N -1.333 119.953 121.223 0.105 0.000 2.079 14 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 14 L C 2.338 179.280 176.870 0.120 0.000 1.081 14 L CA 1.919 56.755 54.840 -0.007 0.000 0.752 14 L CB -0.455 41.603 42.059 -0.003 0.000 0.896 14 L HN 0.699 nan 8.230 nan 0.000 0.433 15 W N 0.200 121.584 121.300 0.141 0.000 2.392 15 W HA -0.116 4.542 4.660 -0.003 0.000 0.279 15 W C 1.889 178.490 176.519 0.137 0.000 1.225 15 W CA 1.213 58.671 57.345 0.187 0.000 1.233 15 W CB -0.318 29.279 29.460 0.228 0.000 1.122 15 W HN 0.387 nan 8.180 nan 0.000 0.561 16 G N 0.544 109.468 108.800 0.206 0.000 2.498 16 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.219 16 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 16 G C 1.456 176.380 174.900 0.040 0.000 1.119 16 G CA 0.487 45.653 45.100 0.111 0.000 0.766 16 G HN 0.250 nan 8.290 nan 0.000 0.552 17 K N -0.262 120.167 120.400 0.048 0.000 2.374 17 K HA 0.218 4.537 4.320 -0.003 0.000 0.196 17 K C 0.037 176.690 176.600 0.089 0.000 1.023 17 K CA -0.260 56.092 56.287 0.107 0.000 1.103 17 K CB 1.070 33.707 32.500 0.229 0.000 0.848 17 K HN 0.113 nan 8.250 nan 0.000 0.528 18 V N 2.881 122.738 119.914 -0.095 0.000 2.498 18 V HA 0.026 4.144 4.120 -0.003 0.000 0.279 18 V C 0.149 176.079 176.094 -0.274 0.000 1.048 18 V CA -0.833 61.305 62.300 -0.270 0.000 0.967 18 V CB 1.033 32.385 31.823 -0.785 0.000 0.988 18 V HN 0.228 nan 8.190 nan 0.000 0.473 19 N N 4.400 122.974 118.700 -0.210 0.000 2.439 19 N HA 0.051 4.789 4.740 -0.003 0.000 0.243 19 N C 0.919 176.326 175.510 -0.172 0.000 1.088 19 N CA 0.102 53.065 53.050 -0.146 0.000 0.940 19 N CB 1.513 39.943 38.487 -0.094 0.000 1.180 19 N HN 0.566 nan 8.380 nan 0.000 0.505 20 V N 1.858 121.686 119.914 -0.143 0.000 2.343 20 V HA -0.183 3.936 4.120 -0.003 0.000 0.247 20 V C 1.317 177.387 176.094 -0.041 0.000 1.051 20 V CA 1.769 64.018 62.300 -0.085 0.000 1.036 20 V CB -0.412 31.447 31.823 0.060 0.000 0.654 20 V HN 0.372 nan 8.190 nan 0.000 0.451 21 D N 0.760 121.144 120.400 -0.025 0.000 2.092 21 D HA -0.224 4.414 4.640 -0.003 0.000 0.193 21 D C 2.206 178.486 176.300 -0.033 0.000 0.994 21 D CA 2.268 56.260 54.000 -0.015 0.000 0.828 21 D CB -0.372 40.423 40.800 -0.008 0.000 0.963 21 D HN 0.882 nan 8.370 nan 0.000 0.450 22 E N 0.461 120.632 120.200 -0.048 0.000 2.072 22 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 22 E C 1.957 178.511 176.600 -0.077 0.000 0.985 22 E CA 0.924 57.298 56.400 -0.042 0.000 0.801 22 E CB -0.059 29.627 29.700 -0.024 0.000 0.750 22 E HN 0.061 nan 8.360 nan 0.000 0.452 23 V N 1.202 121.022 119.914 -0.156 0.000 2.453 23 V HA -0.118 4.000 4.120 -0.003 0.000 0.247 23 V C 2.449 178.459 176.094 -0.141 0.000 1.048 23 V CA 1.743 63.895 62.300 -0.247 0.000 1.049 23 V CB -0.679 30.920 31.823 -0.374 0.000 0.672 23 V HN 0.550 nan 8.190 nan 0.000 0.457 24 G N 0.293 109.044 108.800 -0.082 0.000 2.421 24 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.216 24 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.216 24 G C 1.658 176.536 174.900 -0.037 0.000 1.171 24 G CA 0.951 46.025 45.100 -0.043 0.000 0.775 24 G HN 0.564 nan 8.290 nan 0.000 0.543 25 G N 0.236 109.018 108.800 -0.030 0.000 2.440 25 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.218 25 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.218 25 G C 1.654 176.545 174.900 -0.016 0.000 1.154 25 G CA 1.108 46.197 45.100 -0.018 0.000 0.767 25 G HN 0.406 nan 8.290 nan 0.000 0.552 26 E N 0.526 120.712 120.200 -0.022 0.000 2.072 26 E HA -0.064 4.284 4.350 -0.003 0.000 0.191 26 E C 2.976 179.563 176.600 -0.021 0.000 0.985 26 E CA 0.992 57.386 56.400 -0.010 0.000 0.801 26 E CB -0.233 29.477 29.700 0.016 0.000 0.750 26 E HN 0.357 nan 8.360 nan 0.000 0.452 27 A N 1.100 123.894 122.820 -0.043 0.000 1.873 27 A HA -0.149 4.169 4.320 -0.003 0.000 0.215 27 A C 2.200 179.782 177.584 -0.003 0.000 1.186 27 A CA 1.030 53.046 52.037 -0.035 0.000 0.616 27 A CB -0.593 18.367 19.000 -0.066 0.000 0.823 27 A HN 0.232 nan 8.150 nan 0.000 0.442 28 L N 0.148 121.368 121.223 -0.006 0.000 2.046 28 L HA -0.007 4.331 4.340 -0.003 0.000 0.208 28 L C 2.427 179.301 176.870 0.006 0.000 1.077 28 L CA 2.280 57.126 54.840 0.009 0.000 0.747 28 L CB -1.057 41.002 42.059 0.001 0.000 0.896 28 L HN 0.316 nan 8.230 nan 0.000 0.432 29 G N -0.867 107.933 108.800 -0.001 0.000 2.446 29 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.217 29 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.217 29 G C 1.762 176.667 174.900 0.008 0.000 1.168 29 G CA 0.814 45.914 45.100 0.001 0.000 0.771 29 G HN 0.377 nan 8.290 nan 0.000 0.551 30 R N -0.538 119.964 120.500 0.004 0.000 2.105 30 R HA -0.022 4.316 4.340 -0.003 0.000 0.239 30 R C 2.508 178.831 176.300 0.037 0.000 1.135 30 R CA 1.117 57.217 56.100 -0.001 0.000 0.967 30 R CB -0.484 29.807 30.300 -0.015 0.000 0.861 30 R HN 0.390 nan 8.270 nan 0.000 0.442 31 L N 1.073 122.349 121.223 0.087 0.000 2.012 31 L HA -0.168 4.170 4.340 -0.003 0.000 0.210 31 L C 1.894 178.875 176.870 0.185 0.000 1.073 31 L CA 1.737 56.691 54.840 0.190 0.000 0.748 31 L CB -0.254 41.910 42.059 0.175 0.000 0.891 31 L HN 0.134 nan 8.230 nan 0.000 0.431 32 L N -1.834 119.457 121.223 0.114 0.000 2.217 32 L HA -0.122 4.217 4.340 -0.003 0.000 0.211 32 L C 2.268 179.175 176.870 0.062 0.000 1.107 32 L CA 0.478 55.382 54.840 0.107 0.000 0.783 32 L CB -0.477 41.620 42.059 0.063 0.000 0.919 32 L HN 0.150 nan 8.230 nan 0.000 0.442 33 V N -1.052 118.874 119.914 0.020 0.000 2.379 33 V HA -0.137 3.981 4.120 -0.003 0.000 0.243 33 V C 2.281 178.327 176.094 -0.080 0.000 1.035 33 V CA 1.032 63.319 62.300 -0.022 0.000 1.035 33 V CB 0.245 32.048 31.823 -0.034 0.000 0.673 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -1.404 118.422 119.914 -0.146 0.000 2.667 34 V HA -0.095 4.023 4.120 -0.003 0.000 0.252 34 V C 0.711 176.431 176.094 -0.625 0.000 1.065 34 V CA 1.280 63.343 62.300 -0.395 0.000 1.083 34 V CB -0.568 30.940 31.823 -0.524 0.000 0.692 34 V HN 0.619 nan 8.190 nan 0.000 0.468 35 Y N -0.849 119.468 120.300 0.030 0.000 2.658 35 Y HA 0.390 4.938 4.550 -0.004 0.000 0.362 35 Y C -1.899 174.029 175.900 0.047 0.000 1.017 35 Y CA -2.778 55.344 58.100 0.037 0.000 1.134 35 Y CB 0.460 38.947 38.460 0.047 0.000 1.144 35 Y HN 0.185 nan 8.280 nan 0.000 0.655 36 P HA -0.224 nan 4.420 nan 0.000 0.220 36 P C 1.532 178.886 177.300 0.090 0.000 1.144 36 P CA 1.700 64.849 63.100 0.081 0.000 0.800 36 P CB 0.375 32.096 31.700 0.036 0.000 0.772 37 A N 0.010 122.890 122.820 0.099 0.000 1.978 37 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 37 A C 2.165 179.787 177.584 0.062 0.000 1.170 37 A CA 2.412 54.483 52.037 0.056 0.000 0.636 37 A CB -2.014 17.020 19.000 0.056 0.000 0.810 37 A HN 0.370 nan 8.150 nan 0.000 0.448 38 T N -2.301 112.354 114.554 0.168 0.000 3.077 38 T HA -0.133 4.215 4.350 -0.003 0.000 0.269 38 T C 1.518 176.407 174.700 0.314 0.000 1.146 38 T CA 1.363 63.633 62.100 0.283 0.000 1.091 38 T CB -0.426 68.650 68.868 0.347 0.000 0.892 38 T HN 0.646 nan 8.240 nan 0.000 0.533 39 Q N 1.000 120.914 119.800 0.190 0.000 2.364 39 Q HA -0.036 4.303 4.340 -0.003 0.000 0.207 39 Q C 2.498 178.510 176.000 0.020 0.000 0.970 39 Q CA 0.799 56.721 55.803 0.198 0.000 0.888 39 Q CB -0.258 28.551 28.738 0.119 0.000 0.951 39 Q HN 0.768 nan 8.270 nan 0.000 0.469 40 R N -0.203 120.184 120.500 -0.188 0.000 2.211 40 R HA -0.145 4.193 4.340 -0.003 0.000 0.240 40 R C 0.837 176.809 176.300 -0.545 0.000 1.144 40 R CA 1.376 57.231 56.100 -0.408 0.000 0.992 40 R CB -0.364 29.576 30.300 -0.600 0.000 0.869 40 R HN 0.175 nan 8.270 nan 0.000 0.462 41 F N -0.418 119.329 119.950 -0.338 0.000 2.776 41 F HA 0.252 4.779 4.527 -0.001 0.000 0.300 41 F C 0.362 175.555 175.800 -1.012 0.000 1.116 41 F CA -0.094 57.492 58.000 -0.690 0.000 1.375 41 F CB 0.380 38.806 39.000 -0.957 0.000 1.109 41 F HN -0.118 nan 8.300 nan 0.000 0.585 42 F N -0.132 119.716 119.950 -0.169 0.000 2.841 42 F HA 0.198 4.723 4.527 -0.004 0.000 0.358 42 F C 1.642 177.287 175.800 -0.259 0.000 1.261 42 F CA -1.006 56.702 58.000 -0.487 0.000 1.233 42 F CB -0.623 37.960 39.000 -0.695 0.000 1.008 42 F HN 0.026 nan 8.300 nan 0.000 0.507 43 E N -0.364 119.812 120.200 -0.039 0.000 2.204 43 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 43 E C 1.733 178.387 176.600 0.090 0.000 0.989 43 E CA 1.555 57.970 56.400 0.025 0.000 0.824 43 E CB -0.266 29.428 29.700 -0.010 0.000 0.756 43 E HN 0.364 nan 8.360 nan 0.000 0.477 44 S N -0.096 115.670 115.700 0.110 0.000 2.595 44 S HA -0.038 4.430 4.470 -0.003 0.000 0.235 44 S C 1.237 176.071 174.600 0.390 0.000 0.974 44 S CA 0.079 58.402 58.200 0.205 0.000 0.942 44 S CB -0.377 62.943 63.200 0.199 0.000 0.766 44 S HN 0.175 nan 8.310 nan 0.000 0.536 45 F N 2.600 122.614 119.950 0.107 0.000 2.780 45 F HA 0.398 4.923 4.527 -0.003 0.000 0.299 45 F C 1.936 177.768 175.800 0.054 0.000 1.146 45 F CA -0.499 57.551 58.000 0.084 0.000 1.428 45 F CB -0.749 38.309 39.000 0.097 0.000 1.115 45 F HN 0.483 nan 8.300 nan 0.000 0.583 46 G N 0.121 109.055 108.800 0.224 0.000 2.481 46 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.230 46 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.230 46 G C -0.683 174.284 174.900 0.112 0.000 1.210 46 G CA -0.312 44.865 45.100 0.128 0.000 0.936 46 G HN 0.169 nan 8.290 nan 0.000 0.583 47 D N 1.160 121.607 120.400 0.079 0.000 2.358 47 D HA 0.444 5.083 4.640 -0.003 0.000 0.258 47 D C 1.108 177.450 176.300 0.069 0.000 1.223 47 D CA 0.210 54.247 54.000 0.061 0.000 0.886 47 D CB 0.181 41.006 40.800 0.041 0.000 1.120 47 D HN 0.474 nan 8.370 nan 0.000 0.482 48 L N 3.026 124.289 121.223 0.066 0.000 3.366 48 L HA 0.080 4.419 4.340 -0.003 0.000 0.304 48 L C 1.669 178.564 176.870 0.043 0.000 1.292 48 L CA -0.163 54.716 54.840 0.064 0.000 1.012 48 L CB 0.282 42.392 42.059 0.086 0.000 1.414 48 L HN 0.336 nan 8.230 nan 0.000 0.603 49 S N -1.640 114.080 115.700 0.032 0.000 2.414 49 S HA 0.008 4.476 4.470 -0.003 0.000 0.227 49 S C 1.039 175.647 174.600 0.013 0.000 1.022 49 S CA 0.688 58.901 58.200 0.021 0.000 0.958 49 S CB -0.243 62.968 63.200 0.018 0.000 0.797 49 S HN 0.462 nan 8.310 nan 0.000 0.493 50 T N -2.576 111.986 114.554 0.012 0.000 2.907 50 T HA 0.602 4.951 4.350 -0.003 0.000 0.290 50 T C -2.653 172.048 174.700 0.002 0.000 1.066 50 T CA -1.896 60.206 62.100 0.004 0.000 1.012 50 T CB 1.412 70.281 68.868 0.001 0.000 1.184 50 T HN -0.213 nan 8.240 nan 0.000 0.522 51 P HA -0.068 nan 4.420 nan 0.000 0.215 51 P C 0.969 178.266 177.300 -0.005 0.000 1.157 51 P CA 1.142 64.236 63.100 -0.009 0.000 0.868 51 P CB -0.035 31.654 31.700 -0.019 0.000 0.788 52 D N -0.619 119.777 120.400 -0.005 0.000 2.144 52 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 52 D C 1.978 178.279 176.300 0.002 0.000 0.984 52 D CA 1.547 55.544 54.000 -0.003 0.000 0.834 52 D CB -0.822 39.976 40.800 -0.004 0.000 0.955 52 D HN 0.096 nan 8.370 nan 0.000 0.465 53 A N 0.615 123.439 122.820 0.007 0.000 1.933 53 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 53 A C 2.508 180.104 177.584 0.021 0.000 1.175 53 A CA 1.118 53.164 52.037 0.014 0.000 0.628 53 A CB -0.518 18.493 19.000 0.019 0.000 0.814 53 A HN 0.158 nan 8.150 nan 0.000 0.444 54 V N -0.348 119.578 119.914 0.020 0.000 2.302 54 V HA -0.196 3.922 4.120 -0.003 0.000 0.243 54 V C 2.612 178.715 176.094 0.014 0.000 1.036 54 V CA 1.743 64.058 62.300 0.025 0.000 1.020 54 V CB -0.612 31.224 31.823 0.022 0.000 0.657 54 V HN 0.463 nan 8.190 nan 0.000 0.453 55 M N 0.738 120.341 119.600 0.005 0.000 2.159 55 M HA -0.047 4.431 4.480 -0.003 0.000 0.263 55 M C 2.074 178.373 176.300 -0.002 0.000 1.063 55 M CA 1.974 57.273 55.300 -0.001 0.000 1.110 55 M CB -1.593 31.004 32.600 -0.005 0.000 1.374 55 M HN 0.446 nan 8.290 nan 0.000 0.411 56 G N -0.269 108.529 108.800 -0.002 0.000 3.042 56 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.212 56 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.212 56 G C 0.608 175.502 174.900 -0.009 0.000 1.166 56 G CA -0.286 44.810 45.100 -0.006 0.000 0.767 56 G HN 0.390 nan 8.290 nan 0.000 0.546 57 N N 1.461 120.158 118.700 -0.005 0.000 2.434 57 N HA 0.065 4.804 4.740 -0.003 0.000 0.268 57 N C -1.409 174.074 175.510 -0.044 0.000 1.256 57 N CA -1.230 51.812 53.050 -0.013 0.000 0.914 57 N CB 1.933 40.428 38.487 0.014 0.000 1.088 57 N HN -0.065 nan 8.380 nan 0.000 0.478 58 P HA -0.090 nan 4.420 nan 0.000 0.218 58 P C 0.741 177.962 177.300 -0.131 0.000 1.149 58 P CA 1.436 64.492 63.100 -0.073 0.000 0.817 58 P CB 0.355 32.018 31.700 -0.063 0.000 0.785 59 K N -0.707 119.557 120.400 -0.226 0.000 2.155 59 K HA -0.019 4.299 4.320 -0.003 0.000 0.203 59 K C 1.948 178.267 176.600 -0.468 0.000 1.052 59 K CA 0.828 56.827 56.287 -0.480 0.000 0.948 59 K CB -0.599 31.400 32.500 -0.835 0.000 0.728 59 K HN -0.013 nan 8.250 nan 0.000 0.448 60 V N 1.916 121.708 119.914 -0.203 0.000 2.358 60 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 60 V C 2.022 178.119 176.094 0.005 0.000 1.047 60 V CA 1.688 63.992 62.300 0.006 0.000 1.035 60 V CB -0.313 31.535 31.823 0.042 0.000 0.658 60 V HN 0.273 nan 8.190 nan 0.000 0.452 61 K N 0.200 120.583 120.400 -0.028 0.000 2.057 61 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 61 K C 2.269 178.866 176.600 -0.006 0.000 1.049 61 K CA 1.532 57.809 56.287 -0.016 0.000 0.931 61 K CB -0.390 32.096 32.500 -0.023 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 0.626 123.434 122.820 -0.021 0.000 1.968 62 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 62 A C 1.887 179.517 177.584 0.077 0.000 1.169 62 A CA 1.516 53.557 52.037 0.008 0.000 0.638 62 A CB -0.589 18.398 19.000 -0.021 0.000 0.812 62 A HN 0.310 nan 8.150 nan 0.000 0.446 63 H N -0.245 118.824 119.070 -0.003 0.000 2.395 63 H HA 0.039 4.594 4.556 -0.003 0.000 0.299 63 H C 2.178 177.569 175.328 0.105 0.000 1.070 63 H CA 1.419 57.532 56.048 0.108 0.000 1.356 63 H CB -0.523 29.399 29.762 0.267 0.000 1.401 63 H HN 0.337 nan 8.280 nan 0.000 0.524 64 G N 0.553 109.353 108.800 -0.000 0.000 2.440 64 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.218 64 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.218 64 G C 1.717 176.596 174.900 -0.035 0.000 1.154 64 G CA 0.952 46.028 45.100 -0.040 0.000 0.767 64 G HN 0.490 nan 8.290 nan 0.000 0.552 65 K N 0.646 121.041 120.400 -0.008 0.000 2.057 65 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 65 K C 2.369 178.987 176.600 0.031 0.000 1.049 65 K CA 1.606 57.903 56.287 0.016 0.000 0.931 65 K CB -0.238 32.275 32.500 0.021 0.000 0.714 65 K HN 0.305 nan 8.250 nan 0.000 0.440 66 K N 0.490 120.895 120.400 0.008 0.000 2.057 66 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 66 K C 1.945 178.555 176.600 0.016 0.000 1.050 66 K CA 1.286 57.589 56.287 0.027 0.000 0.935 66 K CB 0.034 32.565 32.500 0.051 0.000 0.715 66 K HN 0.038 nan 8.250 nan 0.000 0.439 67 V N 1.810 121.671 119.914 -0.087 0.000 2.295 67 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 67 V C 2.343 178.500 176.094 0.105 0.000 1.049 67 V CA 1.522 63.811 62.300 -0.019 0.000 1.024 67 V CB -0.275 31.490 31.823 -0.096 0.000 0.648 67 V HN 0.398 nan 8.190 nan 0.000 0.447 68 L N -0.136 121.149 121.223 0.103 0.000 2.240 68 L HA -0.012 4.326 4.340 -0.003 0.000 0.211 68 L C 2.493 179.555 176.870 0.320 0.000 1.106 68 L CA 1.441 56.409 54.840 0.214 0.000 0.793 68 L CB -0.981 41.171 42.059 0.154 0.000 0.927 68 L HN 0.491 nan 8.230 nan 0.000 0.446 69 G N -0.295 108.635 108.800 0.217 0.000 2.446 69 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.217 69 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.217 69 G C 1.711 176.741 174.900 0.216 0.000 1.168 69 G CA 0.825 46.049 45.100 0.206 0.000 0.771 69 G HN 0.480 nan 8.290 nan 0.000 0.551 70 A N 0.218 123.165 122.820 0.213 0.000 1.933 70 A HA 0.055 4.373 4.320 -0.003 0.000 0.218 70 A C 2.180 179.960 177.584 0.326 0.000 1.175 70 A CA 1.591 53.766 52.037 0.230 0.000 0.628 70 A CB -0.542 18.619 19.000 0.269 0.000 0.814 70 A HN 0.430 nan 8.150 nan 0.000 0.444 71 F N 1.532 121.606 119.950 0.207 0.000 2.134 71 F HA -0.182 4.344 4.527 -0.003 0.000 0.299 71 F C 2.526 178.359 175.800 0.054 0.000 1.097 71 F CA 1.955 60.060 58.000 0.175 0.000 1.264 71 F CB -0.241 38.817 39.000 0.097 0.000 1.001 71 F HN 0.218 nan 8.300 nan 0.000 0.479 72 S N 0.242 116.101 115.700 0.265 0.000 2.368 72 S HA -0.219 4.249 4.470 -0.003 0.000 0.225 72 S C 1.488 176.070 174.600 -0.032 0.000 1.030 72 S CA 1.544 59.812 58.200 0.114 0.000 0.999 72 S CB -0.578 62.888 63.200 0.442 0.000 0.844 72 S HN 0.436 nan 8.310 nan 0.000 0.459 73 D N 1.324 121.746 120.400 0.038 0.000 2.178 73 D HA -0.015 4.623 4.640 -0.003 0.000 0.201 73 D C 2.098 178.363 176.300 -0.059 0.000 0.980 73 D CA 1.138 55.141 54.000 0.005 0.000 0.842 73 D CB -0.790 40.011 40.800 0.002 0.000 0.948 73 D HN 0.467 nan 8.370 nan 0.000 0.472 74 G N 0.441 109.144 108.800 -0.162 0.000 2.408 74 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.217 74 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.217 74 G C 1.536 176.290 174.900 -0.243 0.000 1.150 74 G CA 0.119 45.087 45.100 -0.219 0.000 0.776 74 G HN 0.281 nan 8.290 nan 0.000 0.542 75 L N 0.599 121.587 121.223 -0.392 0.000 2.456 75 L HA 0.061 4.399 4.340 -0.003 0.000 0.224 75 L C 2.906 179.611 176.870 -0.275 0.000 1.148 75 L CA 0.588 55.178 54.840 -0.416 0.000 0.825 75 L CB -0.173 41.516 42.059 -0.617 0.000 0.937 75 L HN 0.323 nan 8.230 nan 0.000 0.450 76 A N -1.546 121.137 122.820 -0.229 0.000 2.275 76 A HA 0.001 4.319 4.320 -0.003 0.000 0.212 76 A C 0.472 177.712 177.584 -0.572 0.000 1.201 76 A CA 0.306 52.149 52.037 -0.323 0.000 0.843 76 A CB -0.417 18.411 19.000 -0.287 0.000 0.873 76 A HN 0.488 nan 8.150 nan 0.000 0.492 77 H N -1.127 117.840 119.070 -0.172 0.000 2.779 77 H HA 0.339 4.893 4.556 -0.003 0.000 0.230 77 H C 0.759 175.995 175.328 -0.154 0.000 1.365 77 H CA -0.353 55.602 56.048 -0.157 0.000 1.086 77 H CB 0.152 29.805 29.762 -0.180 0.000 2.038 77 H HN 0.217 nan 8.280 nan 0.000 0.558 78 L N -0.230 120.935 121.223 -0.096 0.000 2.261 78 L HA -0.144 4.194 4.340 -0.003 0.000 0.216 78 L C 1.023 177.849 176.870 -0.074 0.000 1.114 78 L CA 1.153 55.930 54.840 -0.106 0.000 0.777 78 L CB 0.085 42.058 42.059 -0.145 0.000 0.910 78 L HN 0.401 nan 8.230 nan 0.000 0.440 79 D N -0.735 119.631 120.400 -0.057 0.000 2.349 79 D HA -0.035 4.603 4.640 -0.003 0.000 0.215 79 D C 0.497 176.777 176.300 -0.034 0.000 1.016 79 D CA 0.633 54.606 54.000 -0.046 0.000 0.870 79 D CB 0.020 40.794 40.800 -0.043 0.000 0.917 79 D HN 0.127 nan 8.370 nan 0.000 0.524 80 N N 0.287 118.972 118.700 -0.025 0.000 2.697 80 N HA 0.128 4.867 4.740 -0.003 0.000 0.253 80 N C 0.554 176.024 175.510 -0.067 0.000 1.604 80 N CA -0.059 52.963 53.050 -0.046 0.000 0.772 80 N CB 0.089 38.549 38.487 -0.045 0.000 1.267 80 N HN -0.109 nan 8.380 nan 0.000 0.510 81 L N 0.379 121.576 121.223 -0.043 0.000 2.072 81 L HA -0.020 4.318 4.340 -0.003 0.000 0.205 81 L C 1.993 178.884 176.870 0.036 0.000 1.079 81 L CA 0.997 55.852 54.840 0.023 0.000 0.752 81 L CB -0.035 42.058 42.059 0.057 0.000 0.906 81 L HN 0.360 nan 8.230 nan 0.000 0.436 82 K N -0.140 120.210 120.400 -0.083 0.000 2.032 82 K HA -0.142 4.176 4.320 -0.003 0.000 0.209 82 K C 2.069 178.597 176.600 -0.120 0.000 1.048 82 K CA 1.444 57.590 56.287 -0.236 0.000 0.927 82 K CB -0.453 31.757 32.500 -0.482 0.000 0.712 82 K HN 0.383 nan 8.250 nan 0.000 0.441 83 G N 0.334 109.073 108.800 -0.102 0.000 2.402 83 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.216 83 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.216 83 G C 1.463 176.295 174.900 -0.114 0.000 1.162 83 G CA 1.120 46.180 45.100 -0.067 0.000 0.777 83 G HN 0.208 nan 8.290 nan 0.000 0.539 84 T N 0.879 115.299 114.554 -0.224 0.000 2.720 84 T HA -0.099 4.250 4.350 -0.003 0.000 0.268 84 T C 1.532 175.966 174.700 -0.442 0.000 1.037 84 T CA 0.967 62.809 62.100 -0.429 0.000 1.144 84 T CB -0.263 68.241 68.868 -0.607 0.000 0.864 84 T HN 0.222 nan 8.240 nan 0.000 0.444 85 F N 0.459 120.373 119.950 -0.060 0.000 2.641 85 F HA 0.552 5.077 4.527 -0.003 0.000 0.302 85 F C 1.900 177.729 175.800 0.048 0.000 1.098 85 F CA -0.937 57.047 58.000 -0.026 0.000 1.318 85 F CB -0.559 38.405 39.000 -0.059 0.000 1.035 85 F HN 0.077 nan 8.300 nan 0.000 0.551 86 A N 0.349 123.293 122.820 0.207 0.000 1.865 86 A HA -0.246 4.072 4.320 -0.003 0.000 0.217 86 A C 2.398 180.059 177.584 0.129 0.000 1.191 86 A CA 2.692 54.866 52.037 0.228 0.000 0.623 86 A CB -1.287 17.834 19.000 0.202 0.000 0.826 86 A HN 0.389 nan 8.150 nan 0.000 0.444 87 T N -2.190 112.417 114.554 0.088 0.000 2.867 87 T HA -0.074 4.274 4.350 -0.003 0.000 0.268 87 T C 1.673 176.436 174.700 0.105 0.000 1.057 87 T CA 1.345 63.486 62.100 0.068 0.000 1.136 87 T CB -0.332 68.560 68.868 0.040 0.000 0.874 87 T HN 0.076 nan 8.240 nan 0.000 0.466 88 L N 1.539 122.860 121.223 0.163 0.000 2.093 88 L HA 0.082 4.420 4.340 -0.003 0.000 0.208 88 L C 2.932 179.968 176.870 0.276 0.000 1.085 88 L CA 1.239 56.229 54.840 0.250 0.000 0.755 88 L CB -1.528 40.711 42.059 0.300 0.000 0.904 88 L HN 0.398 nan 8.230 nan 0.000 0.435 89 S N -0.703 115.106 115.700 0.181 0.000 2.353 89 S HA -0.221 4.247 4.470 -0.003 0.000 0.222 89 S C 1.894 176.531 174.600 0.063 0.000 1.035 89 S CA 1.580 59.877 58.200 0.160 0.000 1.025 89 S CB -0.080 63.214 63.200 0.155 0.000 0.902 89 S HN 0.507 nan 8.310 nan 0.000 0.440 90 E N 0.193 120.404 120.200 0.017 0.000 2.085 90 E HA -0.184 4.165 4.350 -0.003 0.000 0.194 90 E C 2.137 178.693 176.600 -0.073 0.000 0.994 90 E CA 1.406 57.777 56.400 -0.048 0.000 0.801 90 E CB -0.319 29.375 29.700 -0.010 0.000 0.743 90 E HN 0.446 nan 8.360 nan 0.000 0.453 91 L N 0.523 121.744 121.223 -0.004 0.000 2.012 91 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 91 L C 2.097 178.891 176.870 -0.127 0.000 1.073 91 L CA 1.973 56.779 54.840 -0.056 0.000 0.748 91 L CB -0.314 41.733 42.059 -0.020 0.000 0.891 91 L HN 0.106 nan 8.230 nan 0.000 0.431 92 H N -2.088 116.949 119.070 -0.056 0.000 2.421 92 H HA -0.184 4.370 4.556 -0.003 0.000 0.298 92 H C 2.322 177.543 175.328 -0.178 0.000 1.087 92 H CA 1.728 57.778 56.048 0.003 0.000 1.330 92 H CB -0.527 29.417 29.762 0.303 0.000 1.388 92 H HN 0.562 nan 8.280 nan 0.000 0.526 93 C N 0.362 119.397 119.300 -0.442 0.000 2.587 93 C HA -0.089 4.369 4.460 -0.003 0.000 0.282 93 C C 2.210 176.939 174.990 -0.434 0.000 1.277 93 C CA 1.081 59.601 59.018 -0.831 0.000 1.702 93 C CB -0.458 26.456 27.740 -1.377 0.000 2.113 93 C HN 0.556 nan 8.230 nan 0.000 0.490 94 D N 0.143 120.341 120.400 -0.336 0.000 2.194 94 D HA -0.024 4.614 4.640 -0.003 0.000 0.204 94 D C 2.068 178.167 176.300 -0.335 0.000 0.964 94 D CA 1.126 54.998 54.000 -0.212 0.000 0.846 94 D CB -0.226 40.532 40.800 -0.070 0.000 0.962 94 D HN 0.405 nan 8.370 nan 0.000 0.490 95 K N -0.281 119.880 120.400 -0.397 0.000 2.240 95 K HA 0.282 4.601 4.320 -0.003 0.000 0.202 95 K C 1.985 178.217 176.600 -0.613 0.000 1.053 95 K CA 0.211 56.252 56.287 -0.409 0.000 0.973 95 K CB 0.070 32.442 32.500 -0.212 0.000 0.924 95 K HN 0.032 nan 8.250 nan 0.000 0.477 96 L N 0.257 121.179 121.223 -0.502 0.000 2.477 96 L HA 0.113 4.451 4.340 -0.003 0.000 0.220 96 L C -0.389 176.374 176.870 -0.178 0.000 1.106 96 L CA 0.040 54.686 54.840 -0.323 0.000 0.851 96 L CB -0.391 41.488 42.059 -0.301 0.000 0.994 96 L HN 0.393 nan 8.230 nan 0.000 0.462 97 H N -0.764 118.304 119.070 -0.003 0.000 2.692 97 H HA -0.104 4.450 4.556 -0.003 0.000 0.316 97 H C -0.292 175.125 175.328 0.148 0.000 1.176 97 H CA 0.124 56.210 56.048 0.064 0.000 1.142 97 H CB -2.142 27.661 29.762 0.069 0.000 1.475 97 H HN 0.074 nan 8.280 nan 0.000 0.423 98 V N 1.572 121.560 119.914 0.124 0.000 2.385 98 V HA 0.023 4.142 4.120 -0.003 0.000 0.269 98 V C 1.028 177.113 176.094 -0.015 0.000 1.043 98 V CA -0.561 61.675 62.300 -0.107 0.000 0.906 98 V CB 1.689 33.318 31.823 -0.325 0.000 0.995 98 V HN 0.310 nan 8.190 nan 0.000 0.467 99 D N 8.085 128.481 120.400 -0.006 0.000 2.451 99 D HA 0.049 4.687 4.640 -0.003 0.000 0.254 99 D C -1.423 174.599 176.300 -0.463 0.000 1.204 99 D CA -1.576 52.349 54.000 -0.124 0.000 0.896 99 D CB 1.682 42.470 40.800 -0.020 0.000 1.136 99 D HN 0.236 nan 8.370 nan 0.000 0.499 100 P HA -0.159 nan 4.420 nan 0.000 0.222 100 P C 0.993 177.960 177.300 -0.555 0.000 1.142 100 P CA 0.799 63.389 63.100 -0.850 0.000 0.788 100 P CB 0.282 31.629 31.700 -0.587 0.000 0.767 101 E N 0.410 120.400 120.200 -0.350 0.000 2.160 101 E HA -0.213 4.136 4.350 -0.003 0.000 0.195 101 E C 1.475 177.931 176.600 -0.240 0.000 0.991 101 E CA 1.572 57.839 56.400 -0.223 0.000 0.810 101 E CB -1.082 28.525 29.700 -0.155 0.000 0.742 101 E HN 0.309 nan 8.360 nan 0.000 0.466 102 N N -1.088 117.407 118.700 -0.342 0.000 2.223 102 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 102 N C 1.080 176.488 175.510 -0.171 0.000 1.016 102 N CA 1.122 54.015 53.050 -0.261 0.000 0.863 102 N CB -0.181 38.144 38.487 -0.270 0.000 0.983 102 N HN 0.159 nan 8.380 nan 0.000 0.429 103 F N 1.105 120.992 119.950 -0.104 0.000 2.234 103 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 103 F C 2.093 177.843 175.800 -0.084 0.000 1.087 103 F CA 0.684 58.620 58.000 -0.107 0.000 1.340 103 F CB -0.464 38.446 39.000 -0.150 0.000 1.031 103 F HN -0.016 nan 8.300 nan 0.000 0.500 104 R N 0.177 120.710 120.500 0.055 0.000 2.090 104 R HA -0.043 4.295 4.340 -0.003 0.000 0.228 104 R C 2.214 178.498 176.300 -0.026 0.000 1.110 104 R CA 1.036 57.145 56.100 0.014 0.000 0.973 104 R CB -0.747 29.540 30.300 -0.022 0.000 0.869 104 R HN 0.314 nan 8.270 nan 0.000 0.440 105 L N 0.647 121.810 121.223 -0.099 0.000 2.046 105 L HA -0.191 4.148 4.340 -0.003 0.000 0.208 105 L C 2.466 179.307 176.870 -0.049 0.000 1.077 105 L CA 0.830 55.559 54.840 -0.184 0.000 0.747 105 L CB -0.438 41.387 42.059 -0.391 0.000 0.896 105 L HN 0.162 nan 8.230 nan 0.000 0.432 106 L N 0.210 121.438 121.223 0.008 0.000 2.083 106 L HA -0.103 4.235 4.340 -0.003 0.000 0.209 106 L C 2.353 179.238 176.870 0.025 0.000 1.083 106 L CA 2.035 56.902 54.840 0.045 0.000 0.752 106 L CB -0.933 41.171 42.059 0.075 0.000 0.899 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 G N -0.824 107.998 108.800 0.037 0.000 2.446 107 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.217 107 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.217 107 G C 1.442 176.381 174.900 0.066 0.000 1.168 107 G CA 0.887 46.018 45.100 0.051 0.000 0.771 107 G HN 0.440 nan 8.290 nan 0.000 0.551 108 N N 0.225 118.963 118.700 0.065 0.000 2.188 108 N HA -0.071 4.667 4.740 -0.003 0.000 0.184 108 N C 2.338 177.901 175.510 0.088 0.000 1.018 108 N CA 0.918 54.019 53.050 0.086 0.000 0.858 108 N CB -0.460 38.074 38.487 0.078 0.000 0.989 108 N HN 0.189 nan 8.380 nan 0.000 0.426 109 V N 1.398 121.365 119.914 0.089 0.000 2.343 109 V HA -0.169 3.949 4.120 -0.003 0.000 0.247 109 V C 2.358 178.463 176.094 0.017 0.000 1.051 109 V CA 0.973 63.321 62.300 0.081 0.000 1.036 109 V CB -0.536 31.354 31.823 0.113 0.000 0.654 109 V HN 0.199 nan 8.190 nan 0.000 0.451 110 L N 0.078 121.296 121.223 -0.009 0.000 2.043 110 L HA -0.151 4.187 4.340 -0.003 0.000 0.212 110 L C 2.332 179.166 176.870 -0.060 0.000 1.075 110 L CA 1.916 56.718 54.840 -0.065 0.000 0.752 110 L CB -0.568 41.414 42.059 -0.127 0.000 0.891 110 L HN 0.140 nan 8.230 nan 0.000 0.432 111 V N -1.257 118.665 119.914 0.014 0.000 2.358 111 V HA -0.331 3.787 4.120 -0.003 0.000 0.246 111 V C 2.602 178.662 176.094 -0.057 0.000 1.047 111 V CA 1.803 64.128 62.300 0.042 0.000 1.035 111 V CB -0.752 31.198 31.823 0.211 0.000 0.658 111 V HN 0.651 nan 8.190 nan 0.000 0.452 112 C N -0.764 118.535 119.300 -0.002 0.000 2.425 112 C HA -0.099 4.359 4.460 -0.003 0.000 0.277 112 C C 2.737 177.695 174.990 -0.053 0.000 1.280 112 C CA 0.594 59.604 59.018 -0.013 0.000 1.744 112 C CB -0.942 26.805 27.740 0.013 0.000 1.989 112 C HN 0.430 nan 8.230 nan 0.000 0.491 113 V N 1.051 120.923 119.914 -0.070 0.000 2.343 113 V HA -0.204 3.914 4.120 -0.003 0.000 0.247 113 V C 2.367 178.386 176.094 -0.124 0.000 1.051 113 V CA 1.791 64.061 62.300 -0.051 0.000 1.036 113 V CB -0.544 31.213 31.823 -0.109 0.000 0.654 113 V HN 0.566 nan 8.190 nan 0.000 0.451 114 L N -0.087 120.957 121.223 -0.298 0.000 2.056 114 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 114 L C 2.720 179.278 176.870 -0.521 0.000 1.078 114 L CA 1.502 56.090 54.840 -0.419 0.000 0.749 114 L CB -0.807 40.856 42.059 -0.660 0.000 0.901 114 L HN 0.359 nan 8.230 nan 0.000 0.433 115 A N -1.028 121.389 122.820 -0.672 0.000 1.902 115 A HA -0.269 4.049 4.320 -0.003 0.000 0.217 115 A C 2.257 179.834 177.584 -0.011 0.000 1.181 115 A CA 1.574 53.420 52.037 -0.319 0.000 0.623 115 A CB -0.946 18.022 19.000 -0.053 0.000 0.818 115 A HN 0.499 nan 8.150 nan 0.000 0.443 116 H N -1.591 117.429 119.070 -0.082 0.000 2.353 116 H HA -0.161 4.393 4.556 -0.003 0.000 0.300 116 H C 2.020 177.299 175.328 -0.082 0.000 1.090 116 H CA 1.832 57.855 56.048 -0.041 0.000 1.327 116 H CB -0.129 29.630 29.762 -0.005 0.000 1.383 116 H HN 0.692 nan 8.280 nan 0.000 0.508 117 H N -1.312 117.577 119.070 -0.301 0.000 2.363 117 H HA -0.088 4.466 4.556 -0.003 0.000 0.301 117 H C 1.448 176.448 175.328 -0.548 0.000 1.074 117 H CA 1.120 56.849 56.048 -0.532 0.000 1.354 117 H CB 0.148 29.491 29.762 -0.697 0.000 1.397 117 H HN 0.337 nan 8.280 nan 0.000 0.516 118 F N 0.133 120.064 119.950 -0.031 0.000 2.749 118 F HA 0.179 4.705 4.527 -0.003 0.000 0.300 118 F C 1.892 177.705 175.800 0.022 0.000 1.103 118 F CA 0.533 58.530 58.000 -0.004 0.000 1.342 118 F CB 0.090 39.107 39.000 0.028 0.000 1.098 118 F HN 0.212 nan 8.300 nan 0.000 0.586 119 G N 2.017 110.906 108.800 0.148 0.000 2.634 119 G HA2 -0.466 3.492 3.960 -0.003 0.000 0.309 119 G HA3 -0.466 3.492 3.960 -0.003 0.000 0.309 119 G C 1.587 176.597 174.900 0.184 0.000 1.265 119 G CA 0.887 46.061 45.100 0.123 0.000 0.998 119 G HN 0.265 nan 8.290 nan 0.000 0.551 120 K N 0.918 121.398 120.400 0.133 0.000 2.097 120 K HA -0.252 4.066 4.320 -0.003 0.000 0.214 120 K C 2.054 178.741 176.600 0.144 0.000 1.052 120 K CA 2.597 58.957 56.287 0.121 0.000 0.932 120 K CB -0.916 31.634 32.500 0.083 0.000 0.716 120 K HN 0.756 nan 8.250 nan 0.000 0.455 121 E N -0.180 120.121 120.200 0.168 0.000 2.331 121 E HA -0.125 4.223 4.350 -0.003 0.000 0.199 121 E C -0.243 176.465 176.600 0.180 0.000 1.008 121 E CA 0.166 56.653 56.400 0.144 0.000 0.843 121 E CB -0.100 29.686 29.700 0.142 0.000 0.761 121 E HN 0.291 nan 8.360 nan 0.000 0.507 122 F N 2.072 122.064 119.950 0.070 0.000 2.541 122 F HA 0.105 4.630 4.527 -0.003 0.000 0.351 122 F C 0.229 176.068 175.800 0.065 0.000 1.209 122 F CA -0.494 57.543 58.000 0.061 0.000 1.277 122 F CB -0.230 38.831 39.000 0.103 0.000 1.632 122 F HN -0.208 nan 8.300 nan 0.000 0.619 123 T N 1.904 116.426 114.554 -0.053 0.000 2.766 123 T HA 0.233 4.581 4.350 -0.003 0.000 0.295 123 T C -1.604 173.005 174.700 -0.152 0.000 1.024 123 T CA -1.464 60.602 62.100 -0.057 0.000 1.018 123 T CB 1.085 69.931 68.868 -0.037 0.000 1.002 123 T HN 0.167 nan 8.240 nan 0.000 0.532 124 P HA -0.050 nan 4.420 nan 0.000 0.215 124 P C -1.430 175.808 177.300 -0.103 0.000 1.163 124 P CA 1.431 64.484 63.100 -0.077 0.000 0.894 124 P CB -1.271 30.414 31.700 -0.026 0.000 0.791 125 P HA -0.099 nan 4.420 nan 0.000 0.218 125 P C 1.596 178.831 177.300 -0.108 0.000 1.148 125 P CA 1.021 64.077 63.100 -0.075 0.000 0.822 125 P CB -0.419 31.251 31.700 -0.050 0.000 0.784 126 V N -0.112 119.702 119.914 -0.168 0.000 2.453 126 V HA -0.234 3.884 4.120 -0.003 0.000 0.247 126 V C 2.715 178.637 176.094 -0.288 0.000 1.048 126 V CA 1.756 63.947 62.300 -0.182 0.000 1.049 126 V CB -1.157 30.555 31.823 -0.186 0.000 0.672 126 V HN 0.196 nan 8.190 nan 0.000 0.457 127 Q N 0.392 119.846 119.800 -0.576 0.000 2.050 127 Q HA -0.232 4.107 4.340 -0.003 0.000 0.202 127 Q C 2.252 178.217 176.000 -0.058 0.000 0.980 127 Q CA 2.139 57.653 55.803 -0.482 0.000 0.840 127 Q CB -0.310 28.218 28.738 -0.351 0.000 0.898 127 Q HN 0.593 nan 8.270 nan 0.000 0.424 128 A N 0.822 123.603 122.820 -0.065 0.000 1.948 128 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 128 A C 2.257 179.842 177.584 0.001 0.000 1.177 128 A CA 1.905 53.936 52.037 -0.010 0.000 0.636 128 A CB -0.915 18.073 19.000 -0.021 0.000 0.815 128 A HN 0.600 nan 8.150 nan 0.000 0.449 129 A N -1.844 120.959 122.820 -0.028 0.000 1.897 129 A HA 0.022 4.340 4.320 -0.003 0.000 0.215 129 A C 2.067 179.596 177.584 -0.093 0.000 1.181 129 A CA 1.341 53.332 52.037 -0.078 0.000 0.620 129 A CB -0.722 18.200 19.000 -0.130 0.000 0.821 129 A HN 0.534 nan 8.150 nan 0.000 0.443 130 Y N 0.528 120.855 120.300 0.044 0.000 2.224 130 Y HA -0.219 4.329 4.550 -0.003 0.000 0.289 130 Y C 2.837 178.816 175.900 0.132 0.000 1.146 130 Y CA 1.783 59.968 58.100 0.141 0.000 1.182 130 Y CB -0.092 38.544 38.460 0.294 0.000 0.983 130 Y HN 0.323 nan 8.280 nan 0.000 0.524 131 Q N 0.451 120.385 119.800 0.223 0.000 2.096 131 Q HA -0.214 4.124 4.340 -0.003 0.000 0.204 131 Q C 2.079 178.138 176.000 0.099 0.000 0.982 131 Q CA 1.546 57.444 55.803 0.158 0.000 0.850 131 Q CB -0.358 28.448 28.738 0.114 0.000 0.901 131 Q HN 0.500 nan 8.270 nan 0.000 0.422 132 K N -0.044 120.388 120.400 0.053 0.000 2.057 132 K HA -0.095 4.223 4.320 -0.003 0.000 0.207 132 K C 2.237 178.840 176.600 0.006 0.000 1.049 132 K CA 1.214 57.512 56.287 0.019 0.000 0.931 132 K CB -0.096 32.398 32.500 -0.010 0.000 0.714 132 K HN -0.026 nan 8.250 nan 0.000 0.440 133 V N 1.308 121.215 119.914 -0.012 0.000 2.307 133 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 133 V C 2.361 178.495 176.094 0.066 0.000 1.045 133 V CA 1.927 64.207 62.300 -0.034 0.000 1.024 133 V CB -0.481 31.268 31.823 -0.122 0.000 0.651 133 V HN 0.262 nan 8.190 nan 0.000 0.449 134 V N -0.482 119.542 119.914 0.183 0.000 2.392 134 V HA -0.190 3.928 4.120 -0.003 0.000 0.249 134 V C 2.450 178.607 176.094 0.106 0.000 1.059 134 V CA 2.052 64.482 62.300 0.218 0.000 1.051 134 V CB -1.477 30.484 31.823 0.229 0.000 0.658 134 V HN 0.393 nan 8.190 nan 0.000 0.455 135 A N 1.278 124.141 122.820 0.073 0.000 1.930 135 A HA 0.103 4.422 4.320 -0.003 0.000 0.217 135 A C 2.398 179.989 177.584 0.012 0.000 1.175 135 A CA 1.822 53.883 52.037 0.040 0.000 0.627 135 A CB -1.447 17.575 19.000 0.036 0.000 0.815 135 A HN 0.709 nan 8.150 nan 0.000 0.443 136 G N -0.677 108.123 108.800 -0.001 0.000 2.408 136 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.217 136 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.217 136 G C 1.485 176.352 174.900 -0.055 0.000 1.150 136 G CA 1.183 46.268 45.100 -0.025 0.000 0.776 136 G HN 0.299 nan 8.290 nan 0.000 0.542 137 V N 1.398 121.267 119.914 -0.074 0.000 2.358 137 V HA -0.071 4.047 4.120 -0.003 0.000 0.246 137 V C 3.296 179.232 176.094 -0.263 0.000 1.047 137 V CA 1.881 64.060 62.300 -0.201 0.000 1.035 137 V CB -0.624 31.098 31.823 -0.167 0.000 0.658 137 V HN 0.459 nan 8.190 nan 0.000 0.452 138 A N 0.325 123.076 122.820 -0.115 0.000 1.933 138 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 138 A C 2.051 179.610 177.584 -0.041 0.000 1.175 138 A CA 2.011 54.010 52.037 -0.063 0.000 0.628 138 A CB -0.610 18.427 19.000 0.061 0.000 0.814 138 A HN 0.581 nan 8.150 nan 0.000 0.444 139 N N 0.381 119.063 118.700 -0.029 0.000 2.188 139 N HA -0.055 4.683 4.740 -0.003 0.000 0.184 139 N C 1.868 177.389 175.510 0.018 0.000 1.018 139 N CA 1.476 54.529 53.050 0.004 0.000 0.858 139 N CB -0.565 37.925 38.487 0.005 0.000 0.989 139 N HN 0.456 nan 8.380 nan 0.000 0.426 140 A N 0.903 123.702 122.820 -0.035 0.000 1.902 140 A HA -0.031 4.288 4.320 -0.003 0.000 0.217 140 A C 2.283 179.907 177.584 0.067 0.000 1.181 140 A CA 0.903 52.946 52.037 0.011 0.000 0.623 140 A CB -0.704 18.315 19.000 0.032 0.000 0.818 140 A HN 0.223 nan 8.150 nan 0.000 0.443 141 L N -1.018 120.083 121.223 -0.203 0.000 2.291 141 L HA -0.081 4.257 4.340 -0.003 0.000 0.214 141 L C 2.647 179.561 176.870 0.074 0.000 1.120 141 L CA 0.790 55.452 54.840 -0.298 0.000 0.799 141 L CB -0.165 41.231 42.059 -1.104 0.000 0.925 141 L HN 0.423 nan 8.230 nan 0.000 0.446 142 A N -1.030 121.864 122.820 0.123 0.000 2.238 142 A HA -0.102 4.216 4.320 -0.003 0.000 0.210 142 A C 1.915 179.650 177.584 0.252 0.000 1.179 142 A CA 0.563 52.672 52.037 0.121 0.000 0.827 142 A CB -0.732 18.256 19.000 -0.020 0.000 0.856 142 A HN 0.633 nan 8.150 nan 0.000 0.488 143 H N -1.001 118.164 119.070 0.158 0.000 2.462 143 H HA 0.122 4.676 4.556 -0.003 0.000 0.292 143 H C 1.138 176.575 175.328 0.182 0.000 1.049 143 H CA 1.607 57.737 56.048 0.136 0.000 1.334 143 H CB 0.161 29.974 29.762 0.085 0.000 1.404 143 H HN 0.087 nan 8.280 nan 0.000 0.544 144 K N 0.694 120.936 120.400 -0.262 0.000 2.417 144 K HA 0.046 4.365 4.320 -0.003 0.000 0.196 144 K C -0.750 175.894 176.600 0.073 0.000 1.023 144 K CA -0.201 55.957 56.287 -0.214 0.000 1.122 144 K CB -0.190 32.156 32.500 -0.258 0.000 0.850 144 K HN 0.329 nan 8.250 nan 0.000 0.521 145 Y N 1.544 121.840 120.300 -0.007 0.000 2.411 145 Y HA 0.041 4.589 4.550 -0.003 0.000 0.333 145 Y C 1.135 177.049 175.900 0.024 0.000 1.186 145 Y CA 0.064 58.151 58.100 -0.023 0.000 1.381 145 Y CB 0.445 38.900 38.460 -0.009 0.000 1.273 145 Y HN 0.286 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.133 119.070 0.106 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.773 29.762 0.018 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496