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 1dke_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 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 2 H N 4.984 124.030 119.070 -0.039 0.000 2.934 2 H HA 0.552 5.098 4.556 -0.016 0.000 0.273 2 H C -0.415 174.887 175.328 -0.044 0.000 1.121 2 H CA -0.652 55.371 56.048 -0.040 0.000 1.451 2 H CB 1.309 31.052 29.762 -0.032 0.000 1.469 2 H HN 0.342 nan 8.280 nan 0.000 0.476 3 L N 2.745 124.008 121.223 0.067 0.000 2.325 3 L HA 0.163 4.494 4.340 -0.016 0.000 0.279 3 L C 0.789 177.663 176.870 0.007 0.000 1.054 3 L CA -0.200 54.641 54.840 0.001 0.000 0.804 3 L CB 1.815 43.846 42.059 -0.046 0.000 1.200 3 L HN 0.613 nan 8.230 nan 0.000 0.436 4 T N 3.914 118.463 114.554 -0.008 0.000 2.868 4 T HA 0.139 4.479 4.350 -0.016 0.000 0.292 4 T C -1.685 173.003 174.700 -0.020 0.000 1.028 4 T CA -0.845 61.251 62.100 -0.008 0.000 1.059 4 T CB 1.330 70.189 68.868 -0.016 0.000 0.991 4 T HN 0.456 nan 8.240 nan 0.000 0.531 5 P HA -0.119 nan 4.420 nan 0.000 0.214 5 P C 1.179 178.464 177.300 -0.025 0.000 1.163 5 P CA 1.088 64.174 63.100 -0.022 0.000 0.889 5 P CB 0.166 31.857 31.700 -0.016 0.000 0.790 6 E N -0.231 119.956 120.200 -0.022 0.000 2.160 6 E HA -0.202 4.139 4.350 -0.016 0.000 0.195 6 E C 1.879 178.460 176.600 -0.031 0.000 0.991 6 E CA 1.264 57.651 56.400 -0.023 0.000 0.810 6 E CB -0.873 28.816 29.700 -0.019 0.000 0.742 6 E HN 0.454 nan 8.360 nan 0.000 0.466 7 E N 0.473 120.649 120.200 -0.040 0.000 2.072 7 E HA -0.169 4.172 4.350 -0.016 0.000 0.191 7 E C 1.997 178.550 176.600 -0.078 0.000 0.985 7 E CA 1.004 57.368 56.400 -0.059 0.000 0.801 7 E CB -0.061 29.603 29.700 -0.061 0.000 0.750 7 E HN 0.132 nan 8.360 nan 0.000 0.452 8 K N 0.795 121.152 120.400 -0.071 0.000 2.009 8 K HA -0.199 4.111 4.320 -0.016 0.000 0.210 8 K C 2.386 178.950 176.600 -0.061 0.000 1.049 8 K CA 1.624 57.862 56.287 -0.082 0.000 0.929 8 K CB -0.272 32.184 32.500 -0.073 0.000 0.714 8 K HN -0.040 nan 8.250 nan 0.000 0.440 9 S N -0.124 115.553 115.700 -0.039 0.000 2.381 9 S HA -0.255 4.205 4.470 -0.016 0.000 0.230 9 S C 1.949 176.546 174.600 -0.005 0.000 1.052 9 S CA 1.725 59.914 58.200 -0.018 0.000 1.068 9 S CB -0.476 62.715 63.200 -0.015 0.000 0.918 9 S HN 0.501 nan 8.310 nan 0.000 0.448 10 A N 0.270 123.083 122.820 -0.012 0.000 1.930 10 A HA 0.049 4.359 4.320 -0.016 0.000 0.217 10 A C 2.363 179.977 177.584 0.049 0.000 1.175 10 A CA 1.586 53.630 52.037 0.012 0.000 0.627 10 A CB -0.839 18.158 19.000 -0.005 0.000 0.815 10 A HN 0.469 nan 8.150 nan 0.000 0.443 11 V N -0.508 119.387 119.914 -0.032 0.000 2.358 11 V HA -0.192 3.918 4.120 -0.016 0.000 0.246 11 V C 2.747 178.912 176.094 0.118 0.000 1.047 11 V CA 2.456 64.698 62.300 -0.097 0.000 1.035 11 V CB -0.952 30.641 31.823 -0.384 0.000 0.658 11 V HN 0.594 nan 8.190 nan 0.000 0.452 12 T N 0.106 114.698 114.554 0.062 0.000 2.777 12 T HA -0.089 4.251 4.350 -0.016 0.000 0.266 12 T C 2.043 176.841 174.700 0.163 0.000 1.040 12 T CA 1.450 63.620 62.100 0.117 0.000 1.141 12 T CB -0.345 68.547 68.868 0.039 0.000 0.868 12 T HN 0.552 nan 8.240 nan 0.000 0.444 13 A N 1.430 124.316 122.820 0.110 0.000 1.851 13 A HA -0.048 4.262 4.320 -0.016 0.000 0.216 13 A C 2.235 179.886 177.584 0.111 0.000 1.195 13 A CA 1.401 53.493 52.037 0.091 0.000 0.622 13 A CB -1.064 17.967 19.000 0.051 0.000 0.831 13 A HN 0.382 nan 8.150 nan 0.000 0.444 14 L N -1.125 120.171 121.223 0.122 0.000 2.013 14 L HA -0.208 4.122 4.340 -0.016 0.000 0.212 14 L C 2.379 179.355 176.870 0.176 0.000 1.073 14 L CA 2.031 56.892 54.840 0.035 0.000 0.753 14 L CB -0.547 41.565 42.059 0.089 0.000 0.890 14 L HN 0.704 nan 8.230 nan 0.000 0.432 15 W N 0.103 121.502 121.300 0.164 0.000 2.350 15 W HA -0.157 4.493 4.660 -0.016 0.000 0.289 15 W C 1.987 178.593 176.519 0.145 0.000 1.215 15 W CA 1.410 58.872 57.345 0.195 0.000 1.236 15 W CB -0.433 29.171 29.460 0.240 0.000 1.130 15 W HN 0.383 nan 8.180 nan 0.000 0.541 16 G N 0.580 109.505 108.800 0.208 0.000 2.470 16 G HA2 -0.271 3.679 3.960 -0.016 0.000 0.220 16 G HA3 -0.271 3.679 3.960 -0.016 0.000 0.220 16 G C 1.464 176.393 174.900 0.049 0.000 1.121 16 G CA 0.636 45.802 45.100 0.110 0.000 0.766 16 G HN 0.277 nan 8.290 nan 0.000 0.553 17 K N -0.128 120.321 120.400 0.081 0.000 2.426 17 K HA 0.186 4.496 4.320 -0.016 0.000 0.193 17 K C 0.017 176.654 176.600 0.062 0.000 1.028 17 K CA -0.205 56.164 56.287 0.136 0.000 1.047 17 K CB 0.854 33.561 32.500 0.346 0.000 0.821 17 K HN 0.137 nan 8.250 nan 0.000 0.513 18 V N 3.052 122.875 119.914 -0.153 0.000 2.432 18 V HA 0.025 4.136 4.120 -0.016 0.000 0.271 18 V C 0.198 176.070 176.094 -0.370 0.000 1.046 18 V CA -0.887 61.185 62.300 -0.381 0.000 0.945 18 V CB 0.865 32.157 31.823 -0.885 0.000 0.992 18 V HN 0.244 nan 8.190 nan 0.000 0.471 19 N N 4.705 123.227 118.700 -0.296 0.000 2.415 19 N HA 0.079 4.809 4.740 -0.016 0.000 0.250 19 N C 0.954 176.316 175.510 -0.248 0.000 1.127 19 N CA 0.042 52.963 53.050 -0.216 0.000 0.945 19 N CB 1.611 39.991 38.487 -0.179 0.000 1.196 19 N HN 0.434 nan 8.380 nan 0.000 0.499 20 V N 3.403 123.196 119.914 -0.202 0.000 2.324 20 V HA -0.266 3.844 4.120 -0.016 0.000 0.250 20 V C 1.509 177.556 176.094 -0.079 0.000 1.060 20 V CA 1.764 63.991 62.300 -0.123 0.000 1.042 20 V CB -0.317 31.513 31.823 0.012 0.000 0.650 20 V HN 0.571 nan 8.190 nan 0.000 0.450 21 D N -0.093 120.268 120.400 -0.066 0.000 2.084 21 D HA -0.156 4.475 4.640 -0.016 0.000 0.194 21 D C 2.252 178.503 176.300 -0.081 0.000 0.990 21 D CA 1.514 55.483 54.000 -0.051 0.000 0.826 21 D CB -0.274 40.503 40.800 -0.039 0.000 0.971 21 D HN 0.562 nan 8.370 nan 0.000 0.453 22 E N 0.100 120.231 120.200 -0.114 0.000 2.072 22 E HA -0.084 4.256 4.350 -0.016 0.000 0.191 22 E C 2.243 178.738 176.600 -0.174 0.000 0.985 22 E CA 0.486 56.805 56.400 -0.135 0.000 0.801 22 E CB 0.110 29.719 29.700 -0.152 0.000 0.750 22 E HN 0.048 nan 8.360 nan 0.000 0.452 23 V N 0.773 120.549 119.914 -0.231 0.000 2.427 23 V HA -0.154 3.956 4.120 -0.016 0.000 0.248 23 V C 2.246 178.246 176.094 -0.157 0.000 1.051 23 V CA 1.863 64.014 62.300 -0.249 0.000 1.048 23 V CB -0.779 30.840 31.823 -0.340 0.000 0.666 23 V HN 0.407 nan 8.190 nan 0.000 0.456 24 G N 0.292 109.023 108.800 -0.114 0.000 2.433 24 G HA2 -0.145 3.805 3.960 -0.016 0.000 0.216 24 G HA3 -0.145 3.805 3.960 -0.016 0.000 0.216 24 G C 1.667 176.521 174.900 -0.075 0.000 1.186 24 G CA 0.873 45.927 45.100 -0.077 0.000 0.779 24 G HN 0.559 nan 8.290 nan 0.000 0.543 25 G N 0.588 109.347 108.800 -0.068 0.000 2.442 25 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.219 25 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.219 25 G C 1.615 176.479 174.900 -0.060 0.000 1.141 25 G CA 1.464 46.531 45.100 -0.055 0.000 0.763 25 G HN 0.521 nan 8.290 nan 0.000 0.554 26 E N 0.855 121.010 120.200 -0.076 0.000 2.047 26 E HA 0.082 4.422 4.350 -0.016 0.000 0.191 26 E C 2.702 179.265 176.600 -0.063 0.000 0.987 26 E CA 1.480 57.838 56.400 -0.069 0.000 0.799 26 E CB -0.547 29.101 29.700 -0.087 0.000 0.752 26 E HN 0.267 nan 8.360 nan 0.000 0.449 27 A N 0.527 123.301 122.820 -0.076 0.000 1.877 27 A HA -0.117 4.193 4.320 -0.016 0.000 0.216 27 A C 2.236 179.793 177.584 -0.044 0.000 1.186 27 A CA 1.557 53.556 52.037 -0.064 0.000 0.620 27 A CB -0.895 18.052 19.000 -0.088 0.000 0.822 27 A HN 0.396 nan 8.150 nan 0.000 0.443 28 L N 0.049 121.243 121.223 -0.049 0.000 2.141 28 L HA 0.033 4.364 4.340 -0.016 0.000 0.209 28 L C 2.317 179.160 176.870 -0.046 0.000 1.094 28 L CA 2.121 56.938 54.840 -0.040 0.000 0.763 28 L CB -0.850 41.175 42.059 -0.057 0.000 0.908 28 L HN 0.295 nan 8.230 nan 0.000 0.437 29 G N -0.564 108.208 108.800 -0.047 0.000 2.421 29 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.216 29 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.216 29 G C 1.686 176.557 174.900 -0.049 0.000 1.171 29 G CA 0.721 45.794 45.100 -0.045 0.000 0.775 29 G HN 0.421 nan 8.290 nan 0.000 0.543 30 R N -0.423 120.048 120.500 -0.048 0.000 2.115 30 R HA 0.078 4.408 4.340 -0.016 0.000 0.230 30 R C 2.440 178.707 176.300 -0.055 0.000 1.111 30 R CA 0.807 56.870 56.100 -0.061 0.000 0.976 30 R CB -0.492 29.771 30.300 -0.062 0.000 0.870 30 R HN 0.366 nan 8.270 nan 0.000 0.445 31 L N 0.968 122.185 121.223 -0.010 0.000 2.012 31 L HA -0.161 4.169 4.340 -0.016 0.000 0.210 31 L C 1.806 178.667 176.870 -0.015 0.000 1.073 31 L CA 1.678 56.545 54.840 0.046 0.000 0.748 31 L CB -0.294 41.808 42.059 0.072 0.000 0.891 31 L HN 0.041 nan 8.230 nan 0.000 0.431 32 L N -1.330 119.871 121.223 -0.036 0.000 2.265 32 L HA -0.134 4.197 4.340 -0.016 0.000 0.215 32 L C 2.187 179.006 176.870 -0.086 0.000 1.117 32 L CA 1.113 55.924 54.840 -0.048 0.000 0.782 32 L CB -0.700 41.339 42.059 -0.033 0.000 0.914 32 L HN 0.156 nan 8.230 nan 0.000 0.441 33 V N -2.544 117.306 119.914 -0.107 0.000 2.500 33 V HA -0.079 4.031 4.120 -0.016 0.000 0.243 33 V C 2.175 178.143 176.094 -0.209 0.000 1.039 33 V CA 0.931 63.156 62.300 -0.125 0.000 1.053 33 V CB -0.229 31.532 31.823 -0.104 0.000 0.695 33 V HN 0.171 nan 8.190 nan 0.000 0.463 34 V N -1.338 118.386 119.914 -0.317 0.000 2.488 34 V HA -0.078 4.032 4.120 -0.016 0.000 0.246 34 V C 0.746 176.313 176.094 -0.878 0.000 1.046 34 V CA 1.284 63.234 62.300 -0.584 0.000 1.053 34 V CB -0.628 30.752 31.823 -0.738 0.000 0.679 34 V HN 0.619 nan 8.190 nan 0.000 0.458 35 Y N 0.374 120.409 120.300 -0.441 0.000 2.748 35 Y HA 0.396 4.937 4.550 -0.016 0.000 0.359 35 Y C -1.698 173.653 175.900 -0.916 0.000 1.030 35 Y CA -2.870 54.597 58.100 -1.055 0.000 1.169 35 Y CB 0.487 38.269 38.460 -1.130 0.000 1.127 35 Y HN 0.102 nan 8.280 nan 0.000 0.644 36 P HA -0.189 nan 4.420 nan 0.000 0.221 36 P C 1.001 178.299 177.300 -0.003 0.000 1.145 36 P CA 1.537 64.562 63.100 -0.124 0.000 0.795 36 P CB -0.035 31.668 31.700 0.005 0.000 0.775 37 W N 0.925 122.276 121.300 0.085 0.000 2.465 37 W HA -0.059 4.597 4.660 -0.006 0.000 0.268 37 W C 1.736 178.282 176.519 0.045 0.000 1.242 37 W CA 1.382 58.750 57.345 0.038 0.000 1.248 37 W CB -2.438 27.037 29.460 0.024 0.000 1.118 37 W HN -0.053 nan 8.180 nan 0.000 0.587 38 T N -1.360 113.104 114.554 -0.149 0.000 3.007 38 T HA -0.186 4.155 4.350 -0.016 0.000 0.270 38 T C 1.487 176.322 174.700 0.225 0.000 1.107 38 T CA 1.451 63.595 62.100 0.074 0.000 1.118 38 T CB -0.554 68.342 68.868 0.048 0.000 0.889 38 T HN 0.461 nan 8.240 nan 0.000 0.506 39 Q N 0.927 120.819 119.800 0.152 0.000 2.500 39 Q HA -0.024 4.306 4.340 -0.016 0.000 0.213 39 Q C 2.482 178.530 176.000 0.079 0.000 0.974 39 Q CA 0.681 56.615 55.803 0.219 0.000 0.918 39 Q CB -0.271 28.538 28.738 0.117 0.000 0.980 39 Q HN 0.762 nan 8.270 nan 0.000 0.505 40 R N -0.060 120.382 120.500 -0.096 0.000 2.159 40 R HA -0.143 4.188 4.340 -0.016 0.000 0.237 40 R C 0.972 176.984 176.300 -0.481 0.000 1.131 40 R CA 1.450 57.365 56.100 -0.308 0.000 0.982 40 R CB -0.473 29.555 30.300 -0.454 0.000 0.868 40 R HN 0.214 nan 8.270 nan 0.000 0.453 41 F N 0.037 119.740 119.950 -0.413 0.000 2.797 41 F HA 0.221 4.738 4.527 -0.016 0.000 0.302 41 F C 0.412 175.557 175.800 -1.092 0.000 1.130 41 F CA 0.052 57.594 58.000 -0.763 0.000 1.387 41 F CB 0.244 38.640 39.000 -1.005 0.000 1.107 41 F HN -0.114 nan 8.300 nan 0.000 0.577 42 F N -0.393 119.438 119.950 -0.198 0.000 2.928 42 F HA 0.266 4.784 4.527 -0.015 0.000 0.337 42 F C 1.386 177.052 175.800 -0.223 0.000 1.259 42 F CA -0.458 57.232 58.000 -0.516 0.000 1.267 42 F CB -0.158 38.308 39.000 -0.890 0.000 0.986 42 F HN -0.159 nan 8.300 nan 0.000 0.507 43 E N 0.379 120.569 120.200 -0.017 0.000 2.267 43 E HA -0.160 4.180 4.350 -0.016 0.000 0.197 43 E C 1.996 178.667 176.600 0.118 0.000 0.998 43 E CA 1.330 57.758 56.400 0.046 0.000 0.830 43 E CB -0.049 29.656 29.700 0.009 0.000 0.751 43 E HN 0.432 nan 8.360 nan 0.000 0.491 44 S N -1.113 114.697 115.700 0.183 0.000 2.605 44 S HA 0.134 4.594 4.470 -0.016 0.000 0.217 44 S C 1.440 176.267 174.600 0.378 0.000 0.958 44 S CA -0.361 57.983 58.200 0.240 0.000 0.919 44 S CB -0.501 62.843 63.200 0.239 0.000 0.780 44 S HN 0.158 nan 8.310 nan 0.000 0.507 45 F N 2.240 122.250 119.950 0.100 0.000 2.789 45 F HA 0.306 4.825 4.527 -0.014 0.000 0.300 45 F C 1.981 177.813 175.800 0.052 0.000 1.132 45 F CA 0.088 58.138 58.000 0.083 0.000 1.404 45 F CB 0.119 39.188 39.000 0.114 0.000 1.114 45 F HN 0.565 nan 8.300 nan 0.000 0.584 46 G N 0.513 109.439 108.800 0.209 0.000 2.603 46 G HA2 -0.291 3.660 3.960 -0.016 0.000 0.245 46 G HA3 -0.291 3.660 3.960 -0.016 0.000 0.245 46 G C -0.941 174.024 174.900 0.109 0.000 1.195 46 G CA -0.269 44.902 45.100 0.117 0.000 0.953 46 G HN 0.147 nan 8.290 nan 0.000 0.566 47 D N 1.520 121.967 120.400 0.078 0.000 2.316 47 D HA 0.587 5.218 4.640 -0.016 0.000 0.245 47 D C 0.986 177.327 176.300 0.068 0.000 1.171 47 D CA -0.018 54.018 54.000 0.061 0.000 0.856 47 D CB 0.369 41.192 40.800 0.037 0.000 1.090 47 D HN 0.452 nan 8.370 nan 0.000 0.476 48 L N 2.823 124.086 121.223 0.067 0.000 3.439 48 L HA 0.099 4.429 4.340 -0.016 0.000 0.313 48 L C 1.700 178.592 176.870 0.037 0.000 1.292 48 L CA -0.170 54.705 54.840 0.059 0.000 1.020 48 L CB 0.371 42.478 42.059 0.081 0.000 1.424 48 L HN 0.309 nan 8.230 nan 0.000 0.612 49 S N -0.815 114.904 115.700 0.032 0.000 2.453 49 S HA -0.004 4.456 4.470 -0.016 0.000 0.231 49 S C 0.975 175.582 174.600 0.013 0.000 1.005 49 S CA 0.886 59.100 58.200 0.023 0.000 0.949 49 S CB -0.204 63.010 63.200 0.023 0.000 0.774 49 S HN 0.494 nan 8.310 nan 0.000 0.510 50 T N -3.343 111.215 114.554 0.007 0.000 2.865 50 T HA 0.605 4.946 4.350 -0.016 0.000 0.294 50 T C -2.665 172.030 174.700 -0.010 0.000 1.119 50 T CA -1.687 60.411 62.100 -0.002 0.000 1.007 50 T CB 1.410 70.276 68.868 -0.003 0.000 1.225 50 T HN -0.185 nan 8.240 nan 0.000 0.515 51 P HA -0.059 nan 4.420 nan 0.000 0.214 51 P C 0.926 178.213 177.300 -0.021 0.000 1.163 51 P CA 1.245 64.329 63.100 -0.027 0.000 0.889 51 P CB -0.076 31.603 31.700 -0.035 0.000 0.790 52 D N -0.635 119.756 120.400 -0.016 0.000 2.144 52 D HA -0.101 4.529 4.640 -0.016 0.000 0.199 52 D C 2.011 178.306 176.300 -0.008 0.000 0.984 52 D CA 1.546 55.538 54.000 -0.013 0.000 0.834 52 D CB -0.783 40.011 40.800 -0.011 0.000 0.955 52 D HN 0.107 nan 8.370 nan 0.000 0.465 53 A N 0.443 123.261 122.820 -0.003 0.000 1.930 53 A HA -0.089 4.222 4.320 -0.016 0.000 0.217 53 A C 2.483 180.072 177.584 0.008 0.000 1.175 53 A CA 0.927 52.966 52.037 0.004 0.000 0.627 53 A CB -0.510 18.498 19.000 0.013 0.000 0.815 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N 0.115 120.031 119.914 0.004 0.000 2.283 54 V HA -0.243 3.868 4.120 -0.016 0.000 0.243 54 V C 2.685 178.775 176.094 -0.006 0.000 1.039 54 V CA 1.897 64.200 62.300 0.005 0.000 1.016 54 V CB -0.663 31.155 31.823 -0.009 0.000 0.650 54 V HN 0.491 nan 8.190 nan 0.000 0.449 55 M N 0.749 120.340 119.600 -0.015 0.000 2.108 55 M HA -0.082 4.388 4.480 -0.016 0.000 0.261 55 M C 2.134 178.423 176.300 -0.019 0.000 1.066 55 M CA 2.160 57.448 55.300 -0.020 0.000 1.107 55 M CB -1.729 30.856 32.600 -0.024 0.000 1.356 55 M HN 0.445 nan 8.290 nan 0.000 0.406 56 G N 0.323 109.113 108.800 -0.016 0.000 2.985 56 G HA2 -0.086 3.864 3.960 -0.016 0.000 0.209 56 G HA3 -0.086 3.864 3.960 -0.016 0.000 0.209 56 G C 0.527 175.415 174.900 -0.020 0.000 1.165 56 G CA -0.229 44.860 45.100 -0.018 0.000 0.776 56 G HN 0.407 nan 8.290 nan 0.000 0.541 57 N N 1.256 119.947 118.700 -0.016 0.000 2.431 57 N HA 0.140 4.870 4.740 -0.016 0.000 0.265 57 N C -1.438 174.039 175.510 -0.054 0.000 1.184 57 N CA -1.837 51.199 53.050 -0.024 0.000 0.943 57 N CB 1.945 40.436 38.487 0.006 0.000 1.080 57 N HN -0.121 nan 8.380 nan 0.000 0.477 58 P HA -0.125 nan 4.420 nan 0.000 0.217 58 P C 0.813 178.029 177.300 -0.140 0.000 1.148 58 P CA 1.278 64.328 63.100 -0.084 0.000 0.828 58 P CB 0.452 32.107 31.700 -0.075 0.000 0.783 59 K N -0.675 119.582 120.400 -0.238 0.000 2.103 59 K HA -0.012 4.298 4.320 -0.016 0.000 0.204 59 K C 1.977 178.369 176.600 -0.347 0.000 1.052 59 K CA 0.647 56.632 56.287 -0.503 0.000 0.945 59 K CB -1.332 30.563 32.500 -1.008 0.000 0.722 59 K HN -0.051 nan 8.250 nan 0.000 0.443 60 V N 1.080 120.928 119.914 -0.110 0.000 2.295 60 V HA -0.298 3.813 4.120 -0.016 0.000 0.246 60 V C 1.982 178.092 176.094 0.028 0.000 1.049 60 V CA 1.824 64.159 62.300 0.058 0.000 1.024 60 V CB -0.326 31.522 31.823 0.043 0.000 0.648 60 V HN 0.303 nan 8.190 nan 0.000 0.447 61 K N 0.191 120.580 120.400 -0.018 0.000 2.032 61 K HA -0.179 4.131 4.320 -0.016 0.000 0.209 61 K C 2.277 178.875 176.600 -0.004 0.000 1.048 61 K CA 1.675 57.950 56.287 -0.021 0.000 0.927 61 K CB -0.507 31.972 32.500 -0.034 0.000 0.712 61 K HN 0.485 nan 8.250 nan 0.000 0.441 62 A N 0.633 123.447 122.820 -0.011 0.000 1.933 62 A HA -0.215 4.095 4.320 -0.016 0.000 0.218 62 A C 1.978 179.623 177.584 0.101 0.000 1.175 62 A CA 1.793 53.840 52.037 0.016 0.000 0.628 62 A CB -0.685 18.300 19.000 -0.025 0.000 0.814 62 A HN 0.351 nan 8.150 nan 0.000 0.444 63 H N -0.242 118.840 119.070 0.019 0.000 2.357 63 H HA 0.018 4.564 4.556 -0.017 0.000 0.301 63 H C 2.206 177.587 175.328 0.088 0.000 1.082 63 H CA 1.515 57.628 56.048 0.108 0.000 1.342 63 H CB -0.678 29.222 29.762 0.230 0.000 1.389 63 H HN 0.326 nan 8.280 nan 0.000 0.511 64 G N 0.552 109.338 108.800 -0.023 0.000 2.440 64 G HA2 -0.339 3.611 3.960 -0.016 0.000 0.218 64 G HA3 -0.339 3.611 3.960 -0.016 0.000 0.218 64 G C 1.746 176.612 174.900 -0.058 0.000 1.154 64 G CA 0.940 45.989 45.100 -0.086 0.000 0.767 64 G HN 0.487 nan 8.290 nan 0.000 0.552 65 K N 0.589 120.979 120.400 -0.016 0.000 2.057 65 K HA -0.082 4.228 4.320 -0.016 0.000 0.207 65 K C 2.429 179.047 176.600 0.031 0.000 1.049 65 K CA 1.445 57.735 56.287 0.005 0.000 0.931 65 K CB -0.182 32.326 32.500 0.013 0.000 0.714 65 K HN 0.238 nan 8.250 nan 0.000 0.440 66 K N 0.227 120.652 120.400 0.042 0.000 2.097 66 K HA -0.054 4.256 4.320 -0.016 0.000 0.205 66 K C 2.012 178.650 176.600 0.064 0.000 1.050 66 K CA 1.077 57.409 56.287 0.076 0.000 0.938 66 K CB 0.025 32.606 32.500 0.135 0.000 0.718 66 K HN -0.041 nan 8.250 nan 0.000 0.442 67 V N 1.668 121.555 119.914 -0.045 0.000 2.295 67 V HA -0.227 3.884 4.120 -0.016 0.000 0.246 67 V C 2.099 178.260 176.094 0.112 0.000 1.049 67 V CA 1.589 63.890 62.300 0.002 0.000 1.024 67 V CB -0.283 31.460 31.823 -0.132 0.000 0.648 67 V HN 0.330 nan 8.190 nan 0.000 0.447 68 L N -0.105 121.171 121.223 0.088 0.000 2.313 68 L HA 0.002 4.333 4.340 -0.016 0.000 0.214 68 L C 2.456 179.497 176.870 0.285 0.000 1.119 68 L CA 1.230 56.176 54.840 0.176 0.000 0.809 68 L CB -0.822 41.299 42.059 0.103 0.000 0.933 68 L HN 0.489 nan 8.230 nan 0.000 0.449 69 G N -0.498 108.420 108.800 0.197 0.000 2.408 69 G HA2 -0.220 3.730 3.960 -0.016 0.000 0.217 69 G HA3 -0.220 3.730 3.960 -0.016 0.000 0.217 69 G C 1.733 176.766 174.900 0.222 0.000 1.150 69 G CA 0.735 45.954 45.100 0.199 0.000 0.776 69 G HN 0.454 nan 8.290 nan 0.000 0.542 70 A N 0.418 123.369 122.820 0.219 0.000 1.898 70 A HA 0.105 4.416 4.320 -0.016 0.000 0.216 70 A C 2.154 179.925 177.584 0.312 0.000 1.181 70 A CA 1.418 53.585 52.037 0.216 0.000 0.620 70 A CB -0.547 18.592 19.000 0.232 0.000 0.819 70 A HN 0.407 nan 8.150 nan 0.000 0.442 71 F N 0.621 120.713 119.950 0.237 0.000 2.134 71 F HA -0.158 4.359 4.527 -0.017 0.000 0.299 71 F C 2.651 178.548 175.800 0.162 0.000 1.097 71 F CA 1.770 59.923 58.000 0.254 0.000 1.264 71 F CB -0.220 38.875 39.000 0.159 0.000 1.001 71 F HN 0.229 nan 8.300 nan 0.000 0.479 72 S N 0.084 116.090 115.700 0.509 0.000 2.400 72 S HA -0.229 4.232 4.470 -0.016 0.000 0.232 72 S C 1.639 176.310 174.600 0.117 0.000 1.025 72 S CA 1.832 60.274 58.200 0.404 0.000 0.993 72 S CB -0.586 62.955 63.200 0.569 0.000 0.808 72 S HN 0.485 nan 8.310 nan 0.000 0.478 73 D N 0.601 121.062 120.400 0.102 0.000 2.178 73 D HA -0.004 4.627 4.640 -0.016 0.000 0.201 73 D C 2.039 178.292 176.300 -0.078 0.000 0.980 73 D CA 1.111 55.117 54.000 0.011 0.000 0.842 73 D CB -0.908 39.893 40.800 0.002 0.000 0.948 73 D HN 0.515 nan 8.370 nan 0.000 0.472 74 G N 0.760 109.450 108.800 -0.184 0.000 2.422 74 G HA2 -0.189 3.762 3.960 -0.016 0.000 0.218 74 G HA3 -0.189 3.762 3.960 -0.016 0.000 0.218 74 G C 1.561 176.345 174.900 -0.193 0.000 1.146 74 G CA 0.126 45.105 45.100 -0.201 0.000 0.769 74 G HN 0.258 nan 8.290 nan 0.000 0.547 75 L N 0.630 121.656 121.223 -0.327 0.000 2.353 75 L HA -0.024 4.306 4.340 -0.016 0.000 0.220 75 L C 2.992 179.699 176.870 -0.272 0.000 1.133 75 L CA 1.123 55.734 54.840 -0.382 0.000 0.798 75 L CB -0.520 41.164 42.059 -0.626 0.000 0.922 75 L HN 0.365 nan 8.230 nan 0.000 0.445 76 A N -1.972 120.696 122.820 -0.252 0.000 2.218 76 A HA -0.015 4.295 4.320 -0.016 0.000 0.209 76 A C 0.888 178.059 177.584 -0.688 0.000 1.168 76 A CA 0.302 52.104 52.037 -0.391 0.000 0.804 76 A CB -0.164 18.634 19.000 -0.337 0.000 0.834 76 A HN 0.450 nan 8.150 nan 0.000 0.482 77 H N -0.426 118.554 119.070 -0.150 0.000 2.716 77 H HA 0.245 4.791 4.556 -0.016 0.000 0.230 77 H C 0.518 175.766 175.328 -0.134 0.000 1.401 77 H CA -0.320 55.645 56.048 -0.138 0.000 1.168 77 H CB -0.009 29.656 29.762 -0.162 0.000 1.935 77 H HN 0.273 nan 8.280 nan 0.000 0.538 78 L N -0.096 121.083 121.223 -0.073 0.000 2.263 78 L HA -0.166 4.165 4.340 -0.016 0.000 0.216 78 L C 1.129 177.956 176.870 -0.071 0.000 1.111 78 L CA 1.321 56.107 54.840 -0.090 0.000 0.773 78 L CB 0.004 41.987 42.059 -0.125 0.000 0.906 78 L HN 0.222 nan 8.230 nan 0.000 0.439 79 D N -1.083 119.284 120.400 -0.056 0.000 2.349 79 D HA -0.005 4.625 4.640 -0.016 0.000 0.214 79 D C 0.561 176.826 176.300 -0.059 0.000 1.063 79 D CA 0.349 54.309 54.000 -0.066 0.000 0.847 79 D CB 0.113 40.875 40.800 -0.064 0.000 0.933 79 D HN 0.365 nan 8.370 nan 0.000 0.513 80 N N 1.156 119.833 118.700 -0.039 0.000 2.752 80 N HA 0.134 4.864 4.740 -0.016 0.000 0.260 80 N C 0.638 176.116 175.510 -0.054 0.000 1.562 80 N CA -0.071 52.945 53.050 -0.057 0.000 0.788 80 N CB 0.673 39.120 38.487 -0.066 0.000 1.192 80 N HN -0.102 nan 8.380 nan 0.000 0.503 81 L N 0.976 122.184 121.223 -0.025 0.000 2.127 81 L HA 0.046 4.376 4.340 -0.016 0.000 0.203 81 L C 2.291 179.223 176.870 0.102 0.000 1.080 81 L CA 0.810 55.701 54.840 0.085 0.000 0.768 81 L CB -0.114 42.005 42.059 0.100 0.000 0.924 81 L HN 0.280 nan 8.230 nan 0.000 0.444 82 K N 0.321 120.705 120.400 -0.028 0.000 2.057 82 K HA -0.118 4.193 4.320 -0.016 0.000 0.207 82 K C 2.088 178.673 176.600 -0.026 0.000 1.049 82 K CA 1.454 57.699 56.287 -0.069 0.000 0.931 82 K CB -0.413 31.916 32.500 -0.285 0.000 0.714 82 K HN 0.371 nan 8.250 nan 0.000 0.440 83 G N -0.199 108.561 108.800 -0.066 0.000 2.396 83 G HA2 -0.228 3.722 3.960 -0.016 0.000 0.214 83 G HA3 -0.228 3.722 3.960 -0.016 0.000 0.214 83 G C 1.484 176.303 174.900 -0.134 0.000 1.166 83 G CA 1.185 46.239 45.100 -0.077 0.000 0.793 83 G HN 0.358 nan 8.290 nan 0.000 0.533 84 T N -0.591 113.824 114.554 -0.232 0.000 2.881 84 T HA -0.015 4.325 4.350 -0.016 0.000 0.270 84 T C 1.689 176.112 174.700 -0.461 0.000 1.068 84 T CA 0.903 62.752 62.100 -0.419 0.000 1.131 84 T CB -0.355 68.173 68.868 -0.566 0.000 0.871 84 T HN 0.222 nan 8.240 nan 0.000 0.479 85 F N 0.171 120.063 119.950 -0.097 0.000 2.695 85 F HA 0.541 5.059 4.527 -0.015 0.000 0.303 85 F C 2.249 178.025 175.800 -0.040 0.000 1.091 85 F CA -0.150 57.799 58.000 -0.085 0.000 1.300 85 F CB -0.015 38.905 39.000 -0.134 0.000 1.071 85 F HN 0.187 nan 8.300 nan 0.000 0.578 86 A N 0.507 123.384 122.820 0.094 0.000 1.908 86 A HA -0.246 4.065 4.320 -0.016 0.000 0.218 86 A C 2.334 179.970 177.584 0.088 0.000 1.181 86 A CA 2.554 54.650 52.037 0.098 0.000 0.627 86 A CB -1.273 17.765 19.000 0.063 0.000 0.818 86 A HN 0.399 nan 8.150 nan 0.000 0.445 87 T N -1.335 113.253 114.554 0.057 0.000 2.821 87 T HA -0.030 4.310 4.350 -0.016 0.000 0.267 87 T C 1.773 176.537 174.700 0.106 0.000 1.046 87 T CA 1.342 63.478 62.100 0.060 0.000 1.139 87 T CB -0.510 68.375 68.868 0.030 0.000 0.871 87 T HN 0.282 nan 8.240 nan 0.000 0.454 88 L N 1.218 122.531 121.223 0.150 0.000 2.201 88 L HA -0.012 4.318 4.340 -0.016 0.000 0.212 88 L C 3.103 180.149 176.870 0.294 0.000 1.105 88 L CA 1.046 56.039 54.840 0.255 0.000 0.775 88 L CB -0.505 41.711 42.059 0.263 0.000 0.913 88 L HN 0.354 nan 8.230 nan 0.000 0.440 89 S N -0.066 115.744 115.700 0.184 0.000 2.357 89 S HA -0.169 4.292 4.470 -0.016 0.000 0.221 89 S C 1.813 176.496 174.600 0.139 0.000 1.031 89 S CA 1.258 59.578 58.200 0.202 0.000 0.982 89 S CB -0.023 63.299 63.200 0.202 0.000 0.853 89 S HN 0.469 nan 8.310 nan 0.000 0.458 90 E N 0.658 120.913 120.200 0.092 0.000 2.077 90 E HA -0.144 4.197 4.350 -0.016 0.000 0.193 90 E C 2.073 178.670 176.600 -0.004 0.000 0.989 90 E CA 1.344 57.759 56.400 0.026 0.000 0.800 90 E CB -0.311 29.409 29.700 0.033 0.000 0.746 90 E HN 0.426 nan 8.360 nan 0.000 0.452 91 L N 0.584 121.838 121.223 0.051 0.000 2.017 91 L HA -0.171 4.160 4.340 -0.016 0.000 0.208 91 L C 1.925 178.760 176.870 -0.058 0.000 1.073 91 L CA 1.968 56.801 54.840 -0.010 0.000 0.745 91 L CB -0.297 41.766 42.059 0.007 0.000 0.894 91 L HN 0.077 nan 8.230 nan 0.000 0.432 92 H N -2.108 116.968 119.070 0.009 0.000 2.457 92 H HA -0.120 4.425 4.556 -0.017 0.000 0.294 92 H C 2.287 177.540 175.328 -0.126 0.000 1.064 92 H CA 1.363 57.447 56.048 0.060 0.000 1.330 92 H CB -0.689 29.283 29.762 0.351 0.000 1.395 92 H HN 0.537 nan 8.280 nan 0.000 0.541 93 C N 0.556 119.650 119.300 -0.344 0.000 2.675 93 C HA -0.090 4.360 4.460 -0.016 0.000 0.285 93 C C 2.161 176.910 174.990 -0.401 0.000 1.282 93 C CA 1.017 59.597 59.018 -0.729 0.000 1.708 93 C CB -0.453 26.451 27.740 -1.393 0.000 2.134 93 C HN 0.540 nan 8.230 nan 0.000 0.494 94 D N 0.438 120.679 120.400 -0.265 0.000 2.224 94 D HA -0.047 4.583 4.640 -0.016 0.000 0.205 94 D C 2.080 178.194 176.300 -0.311 0.000 0.965 94 D CA 1.042 54.935 54.000 -0.177 0.000 0.852 94 D CB -0.286 40.497 40.800 -0.029 0.000 0.947 94 D HN 0.564 nan 8.370 nan 0.000 0.494 95 K N -0.148 120.040 120.400 -0.353 0.000 2.329 95 K HA 0.238 4.549 4.320 -0.016 0.000 0.198 95 K C 2.085 178.408 176.600 -0.463 0.000 1.085 95 K CA 0.079 56.163 56.287 -0.338 0.000 0.961 95 K CB 0.263 32.667 32.500 -0.159 0.000 0.971 95 K HN 0.165 nan 8.250 nan 0.000 0.502 96 L N 0.774 121.744 121.223 -0.422 0.000 2.554 96 L HA 0.140 4.470 4.340 -0.016 0.000 0.225 96 L C -0.338 176.433 176.870 -0.164 0.000 1.104 96 L CA 0.029 54.707 54.840 -0.269 0.000 0.866 96 L CB -0.471 41.418 42.059 -0.284 0.000 1.047 96 L HN 0.316 nan 8.230 nan 0.000 0.468 97 H N -0.692 118.392 119.070 0.023 0.000 2.748 97 H HA -0.103 4.445 4.556 -0.014 0.000 0.322 97 H C -0.360 175.075 175.328 0.178 0.000 1.208 97 H CA 0.116 56.223 56.048 0.099 0.000 1.151 97 H CB -2.044 27.786 29.762 0.112 0.000 1.505 97 H HN 0.053 nan 8.280 nan 0.000 0.429 98 V N 1.532 121.521 119.914 0.125 0.000 2.364 98 V HA 0.044 4.154 4.120 -0.016 0.000 0.272 98 V C 0.950 177.086 176.094 0.070 0.000 1.036 98 V CA -0.632 61.640 62.300 -0.046 0.000 0.880 98 V CB 1.803 33.428 31.823 -0.330 0.000 0.991 98 V HN 0.307 nan 8.190 nan 0.000 0.460 99 D N 7.716 128.172 120.400 0.093 0.000 2.487 99 D HA 0.048 4.679 4.640 -0.016 0.000 0.243 99 D C -1.508 174.569 176.300 -0.371 0.000 1.154 99 D CA -1.492 52.477 54.000 -0.051 0.000 0.876 99 D CB 1.756 42.577 40.800 0.035 0.000 1.161 99 D HN 0.241 nan 8.370 nan 0.000 0.478 100 P HA -0.131 nan 4.420 nan 0.000 0.226 100 P C 0.935 177.997 177.300 -0.397 0.000 1.146 100 P CA 0.641 63.343 63.100 -0.663 0.000 0.773 100 P CB 0.283 31.767 31.700 -0.360 0.000 0.772 101 E N 0.783 120.835 120.200 -0.248 0.000 2.160 101 E HA -0.221 4.120 4.350 -0.016 0.000 0.195 101 E C 1.460 177.966 176.600 -0.156 0.000 0.991 101 E CA 1.662 57.984 56.400 -0.128 0.000 0.810 101 E CB -1.176 28.487 29.700 -0.061 0.000 0.742 101 E HN 0.251 nan 8.360 nan 0.000 0.466 102 N N -0.904 117.627 118.700 -0.282 0.000 2.149 102 N HA -0.137 4.593 4.740 -0.016 0.000 0.188 102 N C 1.318 176.713 175.510 -0.192 0.000 1.019 102 N CA 1.605 54.507 53.050 -0.247 0.000 0.857 102 N CB -0.299 38.037 38.487 -0.251 0.000 0.997 102 N HN 0.186 nan 8.380 nan 0.000 0.426 103 F N 0.622 120.544 119.950 -0.046 0.000 2.234 103 F HA 0.057 4.576 4.527 -0.013 0.000 0.299 103 F C 2.398 178.175 175.800 -0.039 0.000 1.087 103 F CA 0.602 58.568 58.000 -0.058 0.000 1.340 103 F CB -0.520 38.414 39.000 -0.110 0.000 1.031 103 F HN -0.019 nan 8.300 nan 0.000 0.500 104 R N 0.598 121.160 120.500 0.103 0.000 2.090 104 R HA -0.055 4.275 4.340 -0.016 0.000 0.228 104 R C 2.080 178.389 176.300 0.015 0.000 1.110 104 R CA 0.916 57.049 56.100 0.055 0.000 0.973 104 R CB -0.298 30.015 30.300 0.021 0.000 0.869 104 R HN 0.314 nan 8.270 nan 0.000 0.440 105 L N 0.431 121.625 121.223 -0.048 0.000 2.005 105 L HA -0.182 4.148 4.340 -0.016 0.000 0.207 105 L C 2.446 179.304 176.870 -0.020 0.000 1.072 105 L CA 0.705 55.464 54.840 -0.135 0.000 0.744 105 L CB -0.507 41.346 42.059 -0.344 0.000 0.895 105 L HN 0.238 nan 8.230 nan 0.000 0.433 106 L N 0.395 121.633 121.223 0.024 0.000 2.012 106 L HA -0.101 4.229 4.340 -0.016 0.000 0.210 106 L C 2.366 179.268 176.870 0.054 0.000 1.073 106 L CA 2.178 57.052 54.840 0.056 0.000 0.748 106 L CB -1.180 40.927 42.059 0.079 0.000 0.891 106 L HN 0.171 nan 8.230 nan 0.000 0.431 107 G N -0.424 108.426 108.800 0.083 0.000 2.505 107 G HA2 -0.357 3.594 3.960 -0.016 0.000 0.220 107 G HA3 -0.357 3.594 3.960 -0.016 0.000 0.220 107 G C 1.480 176.441 174.900 0.101 0.000 1.145 107 G CA 1.128 46.290 45.100 0.104 0.000 0.761 107 G HN 0.549 nan 8.290 nan 0.000 0.571 108 N N 0.048 118.803 118.700 0.092 0.000 2.300 108 N HA -0.049 4.681 4.740 -0.016 0.000 0.179 108 N C 2.300 177.870 175.510 0.101 0.000 1.016 108 N CA 0.939 54.052 53.050 0.105 0.000 0.876 108 N CB 0.046 38.592 38.487 0.098 0.000 0.979 108 N HN 0.228 nan 8.380 nan 0.000 0.432 109 V N 1.806 121.778 119.914 0.097 0.000 2.379 109 V HA -0.165 3.946 4.120 -0.016 0.000 0.245 109 V C 2.436 178.541 176.094 0.018 0.000 1.044 109 V CA 0.854 63.201 62.300 0.078 0.000 1.036 109 V CB -0.481 31.395 31.823 0.088 0.000 0.664 109 V HN 0.167 nan 8.190 nan 0.000 0.453 110 L N 0.173 121.397 121.223 0.002 0.000 2.013 110 L HA -0.181 4.150 4.340 -0.016 0.000 0.212 110 L C 2.389 179.230 176.870 -0.048 0.000 1.073 110 L CA 2.006 56.819 54.840 -0.046 0.000 0.753 110 L CB -0.624 41.371 42.059 -0.107 0.000 0.890 110 L HN 0.115 nan 8.230 nan 0.000 0.432 111 V N -0.871 119.057 119.914 0.024 0.000 2.282 111 V HA -0.418 3.692 4.120 -0.016 0.000 0.249 111 V C 2.643 178.676 176.094 -0.101 0.000 1.057 111 V CA 2.129 64.451 62.300 0.036 0.000 1.032 111 V CB -0.808 31.147 31.823 0.219 0.000 0.645 111 V HN 0.719 nan 8.190 nan 0.000 0.447 112 C N -0.923 118.363 119.300 -0.023 0.000 2.425 112 C HA -0.102 4.348 4.460 -0.016 0.000 0.277 112 C C 2.711 177.660 174.990 -0.069 0.000 1.280 112 C CA 0.862 59.862 59.018 -0.030 0.000 1.744 112 C CB -0.875 26.864 27.740 -0.002 0.000 1.989 112 C HN 0.461 nan 8.230 nan 0.000 0.491 113 V N 0.934 120.803 119.914 -0.075 0.000 2.427 113 V HA -0.191 3.919 4.120 -0.016 0.000 0.248 113 V C 2.299 178.323 176.094 -0.116 0.000 1.051 113 V CA 1.723 63.992 62.300 -0.052 0.000 1.048 113 V CB -0.575 31.199 31.823 -0.082 0.000 0.666 113 V HN 0.556 nan 8.190 nan 0.000 0.456 114 L N 0.041 121.110 121.223 -0.257 0.000 2.056 114 L HA -0.105 4.225 4.340 -0.016 0.000 0.207 114 L C 2.755 179.361 176.870 -0.440 0.000 1.078 114 L CA 1.441 56.088 54.840 -0.323 0.000 0.749 114 L CB -0.831 40.870 42.059 -0.596 0.000 0.901 114 L HN 0.344 nan 8.230 nan 0.000 0.433 115 A N -0.807 121.591 122.820 -0.704 0.000 1.877 115 A HA -0.289 4.021 4.320 -0.016 0.000 0.216 115 A C 2.250 179.833 177.584 -0.003 0.000 1.186 115 A CA 1.836 53.667 52.037 -0.343 0.000 0.620 115 A CB -1.014 17.954 19.000 -0.053 0.000 0.822 115 A HN 0.533 nan 8.150 nan 0.000 0.443 116 H N -2.030 116.976 119.070 -0.107 0.000 2.293 116 H HA -0.247 4.299 4.556 -0.016 0.000 0.300 116 H C 2.223 177.500 175.328 -0.085 0.000 1.082 116 H CA 2.104 58.111 56.048 -0.067 0.000 1.308 116 H CB -0.193 29.528 29.762 -0.069 0.000 1.375 116 H HN 0.699 nan 8.280 nan 0.000 0.495 117 H N -0.454 118.425 119.070 -0.319 0.000 2.319 117 H HA -0.149 4.397 4.556 -0.016 0.000 0.299 117 H C 1.577 176.610 175.328 -0.490 0.000 1.092 117 H CA 2.432 58.160 56.048 -0.533 0.000 1.302 117 H CB -0.257 29.105 29.762 -0.667 0.000 1.373 117 H HN 0.297 nan 8.280 nan 0.000 0.497 118 F N -0.505 119.377 119.950 -0.113 0.000 2.746 118 F HA 0.245 4.762 4.527 -0.016 0.000 0.297 118 F C 1.910 177.690 175.800 -0.034 0.000 1.113 118 F CA 0.426 58.376 58.000 -0.084 0.000 1.367 118 F CB 0.097 39.115 39.000 0.031 0.000 1.111 118 F HN 0.477 nan 8.300 nan 0.000 0.590 119 G N 1.087 109.968 108.800 0.136 0.000 2.552 119 G HA2 -0.445 3.506 3.960 -0.016 0.000 0.265 119 G HA3 -0.445 3.506 3.960 -0.016 0.000 0.265 119 G C 1.012 176.019 174.900 0.178 0.000 1.234 119 G CA 0.431 45.604 45.100 0.121 0.000 0.944 119 G HN 0.295 nan 8.290 nan 0.000 0.568 120 K N 0.708 121.183 120.400 0.124 0.000 2.228 120 K HA -0.192 4.118 4.320 -0.016 0.000 0.205 120 K C 2.333 179.006 176.600 0.122 0.000 1.045 120 K CA 2.384 58.735 56.287 0.108 0.000 0.931 120 K CB -0.195 32.348 32.500 0.070 0.000 0.727 120 K HN 0.616 nan 8.250 nan 0.000 0.458 121 E N -0.444 119.844 120.200 0.147 0.000 2.418 121 E HA -0.164 4.176 4.350 -0.016 0.000 0.197 121 E C -0.147 176.541 176.600 0.147 0.000 1.026 121 E CA 0.189 56.659 56.400 0.116 0.000 0.862 121 E CB 0.024 29.784 29.700 0.100 0.000 0.799 121 E HN 0.262 nan 8.360 nan 0.000 0.518 122 F N 3.148 123.130 119.950 0.053 0.000 2.509 122 F HA 0.158 4.675 4.527 -0.017 0.000 0.344 122 F C 0.125 175.959 175.800 0.057 0.000 1.197 122 F CA -0.492 57.536 58.000 0.047 0.000 1.294 122 F CB -0.194 38.856 39.000 0.083 0.000 1.643 122 F HN -0.150 nan 8.300 nan 0.000 0.596 123 T N 1.714 116.217 114.554 -0.086 0.000 2.795 123 T HA 0.153 4.493 4.350 -0.016 0.000 0.314 123 T C -1.585 173.016 174.700 -0.165 0.000 1.069 123 T CA -1.216 60.836 62.100 -0.080 0.000 1.071 123 T CB 0.988 69.822 68.868 -0.057 0.000 0.988 123 T HN 0.216 nan 8.240 nan 0.000 0.543 124 P HA -0.040 nan 4.420 nan 0.000 0.215 124 P C -1.401 175.838 177.300 -0.102 0.000 1.157 124 P CA 1.333 64.387 63.100 -0.077 0.000 0.874 124 P CB -1.125 30.558 31.700 -0.029 0.000 0.790 125 P HA -0.075 nan 4.420 nan 0.000 0.218 125 P C 1.527 178.762 177.300 -0.109 0.000 1.149 125 P CA 1.008 64.062 63.100 -0.076 0.000 0.817 125 P CB -0.417 31.251 31.700 -0.053 0.000 0.785 126 V N -0.025 119.783 119.914 -0.177 0.000 2.488 126 V HA -0.212 3.899 4.120 -0.016 0.000 0.246 126 V C 2.795 178.720 176.094 -0.282 0.000 1.046 126 V CA 1.618 63.802 62.300 -0.194 0.000 1.053 126 V CB -1.188 30.509 31.823 -0.211 0.000 0.679 126 V HN 0.161 nan 8.190 nan 0.000 0.458 127 Q N 0.550 120.022 119.800 -0.547 0.000 2.030 127 Q HA -0.262 4.069 4.340 -0.016 0.000 0.204 127 Q C 2.262 178.235 176.000 -0.046 0.000 0.986 127 Q CA 2.431 57.980 55.803 -0.424 0.000 0.843 127 Q CB -0.349 28.228 28.738 -0.269 0.000 0.904 127 Q HN 0.590 nan 8.270 nan 0.000 0.420 128 A N 0.774 123.559 122.820 -0.058 0.000 1.908 128 A HA -0.169 4.141 4.320 -0.016 0.000 0.218 128 A C 2.306 179.892 177.584 0.003 0.000 1.181 128 A CA 1.923 53.957 52.037 -0.006 0.000 0.627 128 A CB -1.092 17.897 19.000 -0.019 0.000 0.818 128 A HN 0.615 nan 8.150 nan 0.000 0.445 129 A N -1.575 121.229 122.820 -0.027 0.000 1.902 129 A HA -0.096 4.214 4.320 -0.016 0.000 0.217 129 A C 2.089 179.627 177.584 -0.077 0.000 1.181 129 A CA 1.576 53.571 52.037 -0.069 0.000 0.623 129 A CB -0.826 18.110 19.000 -0.108 0.000 0.818 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.385 120.714 120.300 0.048 0.000 2.224 130 Y HA -0.225 4.315 4.550 -0.017 0.000 0.289 130 Y C 2.850 178.834 175.900 0.141 0.000 1.146 130 Y CA 1.778 59.968 58.100 0.149 0.000 1.182 130 Y CB -0.073 38.580 38.460 0.321 0.000 0.983 130 Y HN 0.340 nan 8.280 nan 0.000 0.524 131 Q N 0.469 120.410 119.800 0.235 0.000 2.124 131 Q HA -0.196 4.135 4.340 -0.016 0.000 0.202 131 Q C 1.989 178.049 176.000 0.099 0.000 0.977 131 Q CA 1.396 57.299 55.803 0.166 0.000 0.850 131 Q CB -0.327 28.487 28.738 0.125 0.000 0.901 131 Q HN 0.530 nan 8.270 nan 0.000 0.429 132 K N 0.092 120.521 120.400 0.049 0.000 2.097 132 K HA -0.071 4.239 4.320 -0.016 0.000 0.205 132 K C 2.242 178.839 176.600 -0.006 0.000 1.050 132 K CA 1.090 57.383 56.287 0.011 0.000 0.938 132 K CB -0.054 32.440 32.500 -0.011 0.000 0.718 132 K HN -0.010 nan 8.250 nan 0.000 0.442 133 V N 1.172 121.072 119.914 -0.023 0.000 2.261 133 V HA -0.226 3.885 4.120 -0.016 0.000 0.246 133 V C 2.264 178.366 176.094 0.013 0.000 1.047 133 V CA 1.797 64.064 62.300 -0.054 0.000 1.015 133 V CB -0.415 31.352 31.823 -0.094 0.000 0.642 133 V HN 0.238 nan 8.190 nan 0.000 0.446 134 V N 0.482 120.483 119.914 0.146 0.000 2.332 134 V HA -0.241 3.869 4.120 -0.016 0.000 0.248 134 V C 2.481 178.623 176.094 0.081 0.000 1.055 134 V CA 2.515 64.927 62.300 0.187 0.000 1.038 134 V CB -0.644 31.364 31.823 0.307 0.000 0.651 134 V HN 0.472 nan 8.190 nan 0.000 0.450 135 A N 0.201 123.054 122.820 0.055 0.000 1.898 135 A HA 0.048 4.359 4.320 -0.016 0.000 0.216 135 A C 2.409 179.983 177.584 -0.018 0.000 1.181 135 A CA 1.800 53.852 52.037 0.025 0.000 0.620 135 A CB -1.501 17.517 19.000 0.031 0.000 0.819 135 A HN 0.730 nan 8.150 nan 0.000 0.442 136 G N -0.549 108.228 108.800 -0.039 0.000 2.418 136 G HA2 -0.100 3.850 3.960 -0.016 0.000 0.217 136 G HA3 -0.100 3.850 3.960 -0.016 0.000 0.217 136 G C 1.507 176.320 174.900 -0.146 0.000 1.158 136 G CA 1.214 46.270 45.100 -0.072 0.000 0.771 136 G HN 0.301 nan 8.290 nan 0.000 0.545 137 V N 1.511 121.297 119.914 -0.214 0.000 2.295 137 V HA -0.138 3.972 4.120 -0.016 0.000 0.246 137 V C 3.319 179.141 176.094 -0.453 0.000 1.049 137 V CA 2.088 64.113 62.300 -0.459 0.000 1.024 137 V CB -0.801 30.727 31.823 -0.492 0.000 0.648 137 V HN 0.472 nan 8.190 nan 0.000 0.447 138 A N 0.415 123.105 122.820 -0.217 0.000 1.930 138 A HA -0.248 4.063 4.320 -0.016 0.000 0.217 138 A C 2.214 179.737 177.584 -0.103 0.000 1.175 138 A CA 1.845 53.802 52.037 -0.133 0.000 0.627 138 A CB -0.782 18.239 19.000 0.035 0.000 0.815 138 A HN 0.638 nan 8.150 nan 0.000 0.443 139 N N 0.759 119.414 118.700 -0.075 0.000 2.166 139 N HA -0.144 4.586 4.740 -0.016 0.000 0.186 139 N C 1.851 177.343 175.510 -0.031 0.000 1.019 139 N CA 1.635 54.669 53.050 -0.026 0.000 0.856 139 N CB -0.269 38.209 38.487 -0.013 0.000 0.993 139 N HN 0.340 nan 8.380 nan 0.000 0.426 140 A N 1.287 124.035 122.820 -0.120 0.000 1.930 140 A HA 0.008 4.319 4.320 -0.016 0.000 0.217 140 A C 2.442 179.975 177.584 -0.085 0.000 1.175 140 A CA 0.658 52.642 52.037 -0.088 0.000 0.627 140 A CB -0.586 18.375 19.000 -0.066 0.000 0.815 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 L N -1.034 119.991 121.223 -0.330 0.000 2.291 141 L HA -0.073 4.257 4.340 -0.016 0.000 0.214 141 L C 2.641 179.439 176.870 -0.119 0.000 1.120 141 L CA 0.844 55.407 54.840 -0.461 0.000 0.799 141 L CB -0.169 41.139 42.059 -1.252 0.000 0.925 141 L HN 0.412 nan 8.230 nan 0.000 0.446 142 A N -2.192 120.619 122.820 -0.015 0.000 2.275 142 A HA -0.098 4.213 4.320 -0.016 0.000 0.212 142 A C 2.024 179.736 177.584 0.213 0.000 1.201 142 A CA 0.073 52.139 52.037 0.048 0.000 0.843 142 A CB -0.714 18.267 19.000 -0.033 0.000 0.873 142 A HN 0.394 nan 8.150 nan 0.000 0.492 143 H N 0.676 119.817 119.070 0.119 0.000 2.422 143 H HA -0.059 4.487 4.556 -0.015 0.000 0.298 143 H C 0.568 176.001 175.328 0.175 0.000 1.098 143 H CA 1.427 57.547 56.048 0.119 0.000 1.315 143 H CB 0.336 30.139 29.762 0.069 0.000 1.382 143 H HN 0.224 nan 8.280 nan 0.000 0.523 144 K N 0.273 120.806 120.400 0.220 0.000 2.410 144 K HA 0.040 4.351 4.320 -0.016 0.000 0.200 144 K C -0.202 176.542 176.600 0.240 0.000 1.023 144 K CA -0.239 56.140 56.287 0.153 0.000 1.149 144 K CB -0.457 32.123 32.500 0.134 0.000 0.859 144 K HN 0.296 nan 8.250 nan 0.000 0.514 145 Y N 1.419 121.777 120.300 0.098 0.000 2.385 145 Y HA -0.024 4.515 4.550 -0.019 0.000 0.346 145 Y C 1.237 177.208 175.900 0.119 0.000 1.270 145 Y CA 0.354 58.503 58.100 0.081 0.000 1.472 145 Y CB 0.497 38.985 38.460 0.047 0.000 1.354 145 Y HN 0.342 nan 8.280 nan 0.000 0.611 146 H N 0.000 119.139 119.070 0.115 0.000 2.539 146 H HA 0.000 4.548 4.556 -0.014 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.773 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496