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 3dvk_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKXTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMTA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.898 176.870 0.047 0.000 1.165 4 L CA 0.000 54.883 54.840 0.072 0.000 0.813 4 L CB 0.000 42.131 42.059 0.120 0.000 0.961 5 T N -0.685 113.883 114.554 0.023 0.000 2.882 5 T HA 0.522 4.876 4.350 0.006 0.000 0.287 5 T C 0.933 175.636 174.700 0.006 0.000 1.014 5 T CA 0.344 62.446 62.100 0.004 0.000 1.049 5 T CB 0.250 69.106 68.868 -0.020 0.000 1.001 5 T HN 0.902 nan 8.240 nan 0.000 0.525 6 E N 1.145 121.348 120.200 0.005 0.000 2.204 6 E HA -0.087 4.267 4.350 0.006 0.000 0.195 6 E C 2.592 179.183 176.600 -0.015 0.000 0.990 6 E CA 1.262 57.665 56.400 0.005 0.000 0.821 6 E CB -0.035 29.668 29.700 0.005 0.000 0.750 6 E HN 0.903 nan 8.360 nan 0.000 0.477 7 E N 1.449 121.629 120.200 -0.034 0.000 2.047 7 E HA -0.246 4.107 4.350 0.006 0.000 0.191 7 E C 1.756 178.285 176.600 -0.119 0.000 0.987 7 E CA 1.422 57.788 56.400 -0.056 0.000 0.799 7 E CB -0.673 28.996 29.700 -0.051 0.000 0.752 7 E HN 0.343 nan 8.360 nan 0.000 0.449 8 Q N -0.574 119.120 119.800 -0.176 0.000 2.079 8 Q HA -0.057 4.286 4.340 0.006 0.000 0.200 8 Q C 2.406 178.097 176.000 -0.515 0.000 0.974 8 Q CA 1.339 56.882 55.803 -0.434 0.000 0.840 8 Q CB -0.157 28.324 28.738 -0.428 0.000 0.898 8 Q HN 0.515 nan 8.270 nan 0.000 0.430 9 I N 1.150 121.647 120.570 -0.122 0.000 2.151 9 I HA -0.303 3.871 4.170 0.006 0.000 0.243 9 I C 2.423 178.606 176.117 0.110 0.000 1.080 9 I CA 1.569 62.949 61.300 0.133 0.000 1.339 9 I CB -1.811 36.269 38.000 0.134 0.000 1.039 9 I HN 0.152 nan 8.210 nan 0.000 0.409 10 A N 0.771 123.604 122.820 0.021 0.000 1.881 10 A HA -0.282 4.042 4.320 0.006 0.000 0.219 10 A C 2.303 179.916 177.584 0.049 0.000 1.215 10 A CA 2.354 54.409 52.037 0.031 0.000 0.648 10 A CB -0.944 18.053 19.000 -0.006 0.000 0.832 10 A HN 0.552 nan 8.150 nan 0.000 0.455 11 E N -1.301 118.864 120.200 -0.058 0.000 2.106 11 E HA -0.126 4.228 4.350 0.006 0.000 0.192 11 E C 1.779 178.463 176.600 0.139 0.000 0.984 11 E CA 1.060 57.440 56.400 -0.034 0.000 0.806 11 E CB -0.287 29.320 29.700 -0.156 0.000 0.750 11 E HN 0.802 nan 8.360 nan 0.000 0.458 12 F N 1.401 121.495 119.950 0.239 0.000 2.171 12 F HA -0.163 4.367 4.527 0.005 0.000 0.300 12 F C 2.358 178.450 175.800 0.487 0.000 1.090 12 F CA 0.635 58.843 58.000 0.346 0.000 1.293 12 F CB -0.029 39.187 39.000 0.360 0.000 1.013 12 F HN -0.096 nan 8.300 nan 0.000 0.486 13 K N 0.614 121.368 120.400 0.591 0.000 2.025 13 K HA -0.171 4.153 4.320 0.006 0.000 0.207 13 K C 1.773 178.586 176.600 0.356 0.000 1.049 13 K CA 1.722 58.291 56.287 0.470 0.000 0.933 13 K CB -0.355 32.286 32.500 0.234 0.000 0.714 13 K HN 0.316 nan 8.250 nan 0.000 0.438 14 E N 1.048 121.400 120.200 0.254 0.000 2.049 14 E HA -0.242 4.112 4.350 0.006 0.000 0.198 14 E C 2.131 178.857 176.600 0.209 0.000 1.007 14 E CA 1.436 57.944 56.400 0.181 0.000 0.809 14 E CB -0.283 29.496 29.700 0.132 0.000 0.749 14 E HN 0.342 nan 8.360 nan 0.000 0.450 15 A N 0.949 123.959 122.820 0.316 0.000 1.908 15 A HA -0.221 4.102 4.320 0.006 0.000 0.218 15 A C 2.058 179.816 177.584 0.290 0.000 1.181 15 A CA 1.435 53.715 52.037 0.406 0.000 0.627 15 A CB -0.848 18.524 19.000 0.621 0.000 0.818 15 A HN 0.317 nan 8.150 nan 0.000 0.445 16 F N 1.727 121.637 119.950 -0.066 0.000 2.134 16 F HA -0.179 4.352 4.527 0.006 0.000 0.299 16 F C 2.743 178.442 175.800 -0.167 0.000 1.097 16 F CA 1.983 59.645 58.000 -0.564 0.000 1.264 16 F CB -0.192 38.653 39.000 -0.259 0.000 1.001 16 F HN 0.320 nan 8.300 nan 0.000 0.479 17 S N -0.230 115.527 115.700 0.095 0.000 2.515 17 S HA -0.122 4.351 4.470 0.006 0.000 0.231 17 S C 1.916 176.460 174.600 -0.094 0.000 0.987 17 S CA 0.809 59.024 58.200 0.025 0.000 0.936 17 S CB -0.807 62.453 63.200 0.100 0.000 0.766 17 S HN 0.418 nan 8.310 nan 0.000 0.528 18 L N 0.277 121.404 121.223 -0.159 0.000 2.056 18 L HA 0.197 4.540 4.340 0.006 0.000 0.207 18 L C 1.759 178.330 176.870 -0.499 0.000 1.078 18 L CA 1.774 56.414 54.840 -0.333 0.000 0.749 18 L CB -0.650 41.144 42.059 -0.442 0.000 0.901 18 L HN 0.299 nan 8.230 nan 0.000 0.433 19 F N -0.880 118.927 119.950 -0.237 0.000 2.220 19 F HA 0.089 4.619 4.527 0.004 0.000 0.290 19 F C 1.245 176.855 175.800 -0.315 0.000 1.080 19 F CA 0.438 58.272 58.000 -0.277 0.000 1.318 19 F CB -0.583 38.209 39.000 -0.346 0.000 1.063 19 F HN -0.005 nan 8.300 nan 0.000 0.498 20 D N 1.161 121.383 120.400 -0.295 0.000 2.600 20 D HA 0.004 4.647 4.640 0.006 0.000 0.226 20 D C 1.197 177.444 176.300 -0.088 0.000 1.119 20 D CA 0.221 54.075 54.000 -0.244 0.000 1.051 20 D CB 0.015 40.623 40.800 -0.320 0.000 1.106 20 D HN 0.014 nan 8.370 nan 0.000 0.491 21 K N 1.013 121.375 120.400 -0.064 0.000 2.148 21 K HA -0.111 4.212 4.320 0.006 0.000 0.204 21 K C 1.077 177.668 176.600 -0.015 0.000 1.050 21 K CA 0.959 57.222 56.287 -0.040 0.000 0.942 21 K CB 0.115 32.593 32.500 -0.037 0.000 0.724 21 K HN 0.462 nan 8.250 nan 0.000 0.446 22 D N -0.692 119.705 120.400 -0.006 0.000 2.348 22 D HA 0.006 4.650 4.640 0.006 0.000 0.211 22 D C 1.067 177.381 176.300 0.024 0.000 0.998 22 D CA 0.730 54.735 54.000 0.008 0.000 0.873 22 D CB -0.228 40.578 40.800 0.010 0.000 0.925 22 D HN 0.180 nan 8.370 nan 0.000 0.524 23 G N 1.901 110.722 108.800 0.036 0.000 2.249 23 G HA2 -0.326 3.638 3.960 0.006 0.000 0.273 23 G HA3 -0.326 3.638 3.960 0.006 0.000 0.273 23 G C 0.627 175.576 174.900 0.082 0.000 1.036 23 G CA 0.692 45.836 45.100 0.074 0.000 0.824 23 G HN 0.554 nan 8.290 nan 0.000 0.504 24 D N -0.705 119.741 120.400 0.076 0.000 2.312 24 D HA 0.254 4.897 4.640 0.006 0.000 0.211 24 D C 1.868 178.234 176.300 0.111 0.000 0.964 24 D CA 1.170 55.214 54.000 0.074 0.000 0.877 24 D CB -0.575 40.258 40.800 0.055 0.000 0.924 24 D HN 1.636 nan 8.370 nan 0.000 0.515 25 G N -0.419 108.497 108.800 0.193 0.000 2.184 25 G HA2 -0.159 3.804 3.960 0.006 0.000 0.206 25 G HA3 -0.159 3.804 3.960 0.006 0.000 0.206 25 G C 0.290 175.429 174.900 0.398 0.000 0.995 25 G CA 0.288 45.562 45.100 0.291 0.000 0.651 25 G HN 0.852 nan 8.290 nan 0.000 0.511 26 T N -1.235 113.486 114.554 0.278 0.000 2.906 26 T HA 0.756 5.109 4.350 0.006 0.000 0.295 26 T C -0.343 174.393 174.700 0.059 0.000 1.061 26 T CA -0.885 61.355 62.100 0.234 0.000 1.000 26 T CB 2.521 71.468 68.868 0.132 0.000 1.103 26 T HN 0.542 nan 8.240 nan 0.000 0.486 27 I N 3.225 123.791 120.570 -0.007 0.000 2.312 27 I HA 0.358 4.531 4.170 0.006 0.000 0.290 27 I C 1.102 177.194 176.117 -0.040 0.000 1.008 27 I CA -0.684 60.548 61.300 -0.114 0.000 1.226 27 I CB 1.583 39.438 38.000 -0.243 0.000 1.371 27 I HN 0.933 nan 8.210 nan 0.000 0.468 28 T N 0.137 114.676 114.554 -0.025 0.000 2.881 28 T HA 0.167 4.520 4.350 0.006 0.000 0.278 28 T C 1.434 176.127 174.700 -0.011 0.000 0.982 28 T CA -0.113 61.982 62.100 -0.009 0.000 0.989 28 T CB 1.361 70.231 68.868 0.002 0.000 1.058 28 T HN 0.727 nan 8.240 nan 0.000 0.529 29 T N -0.712 113.839 114.554 -0.006 0.000 2.759 29 T HA -0.145 4.208 4.350 0.006 0.000 0.269 29 T C 1.641 176.348 174.700 0.011 0.000 1.042 29 T CA 1.038 63.137 62.100 -0.002 0.000 1.140 29 T CB -0.509 68.359 68.868 0.000 0.000 0.864 29 T HN 0.687 nan 8.240 nan 0.000 0.455 30 K N 1.087 121.494 120.400 0.012 0.000 2.057 30 K HA -0.058 4.266 4.320 0.006 0.000 0.206 30 K C 2.549 179.165 176.600 0.027 0.000 1.050 30 K CA 1.575 57.872 56.287 0.016 0.000 0.935 30 K CB -0.143 32.363 32.500 0.011 0.000 0.715 30 K HN 0.545 nan 8.250 nan 0.000 0.439 31 E N 0.717 120.935 120.200 0.030 0.000 2.072 31 E HA -0.152 4.201 4.350 0.006 0.000 0.190 31 E C 1.944 178.625 176.600 0.135 0.000 0.982 31 E CA 0.483 56.915 56.400 0.054 0.000 0.803 31 E CB 0.013 29.732 29.700 0.031 0.000 0.755 31 E HN 0.036 nan 8.360 nan 0.000 0.453 32 L N 0.715 122.008 121.223 0.117 0.000 1.989 32 L HA -0.096 4.247 4.340 0.006 0.000 0.211 32 L C 2.270 179.224 176.870 0.140 0.000 1.071 32 L CA 2.213 57.143 54.840 0.150 0.000 0.749 32 L CB -1.155 40.906 42.059 0.003 0.000 0.890 32 L HN 0.152 nan 8.230 nan 0.000 0.431 33 G N -2.351 106.494 108.800 0.074 0.000 2.442 33 G HA2 -0.265 3.698 3.960 0.006 0.000 0.219 33 G HA3 -0.265 3.698 3.960 0.006 0.000 0.219 33 G C 1.460 176.394 174.900 0.056 0.000 1.141 33 G CA 1.264 46.398 45.100 0.056 0.000 0.763 33 G HN 0.431 nan 8.290 nan 0.000 0.554 34 T N 0.894 115.480 114.554 0.053 0.000 2.674 34 T HA -0.131 4.223 4.350 0.006 0.000 0.265 34 T C 2.566 177.283 174.700 0.028 0.000 1.039 34 T CA 1.375 63.493 62.100 0.031 0.000 1.150 34 T CB -0.358 68.520 68.868 0.016 0.000 0.864 34 T HN 0.069 nan 8.240 nan 0.000 0.427 35 V N 1.880 121.827 119.914 0.055 0.000 2.287 35 V HA -0.197 3.926 4.120 0.006 0.000 0.248 35 V C 2.634 178.761 176.094 0.056 0.000 1.053 35 V CA 1.422 63.728 62.300 0.010 0.000 1.027 35 V CB -0.631 31.188 31.823 -0.006 0.000 0.646 35 V HN 0.425 nan 8.190 nan 0.000 0.447 36 M N -0.349 119.319 119.600 0.113 0.000 2.080 36 M HA -0.170 4.313 4.480 0.006 0.000 0.260 36 M C 2.308 178.637 176.300 0.048 0.000 1.068 36 M CA 1.767 57.121 55.300 0.090 0.000 1.109 36 M CB -1.343 31.308 32.600 0.086 0.000 1.342 36 M HN 0.295 nan 8.290 nan 0.000 0.405 37 R N 0.238 120.760 120.500 0.036 0.000 2.096 37 R HA -0.106 4.237 4.340 0.006 0.000 0.235 37 R C 2.400 178.706 176.300 0.009 0.000 1.127 37 R CA 1.851 57.963 56.100 0.020 0.000 0.968 37 R CB -0.521 29.788 30.300 0.015 0.000 0.861 37 R HN 0.547 nan 8.270 nan 0.000 0.440 38 S N 0.634 116.334 115.700 0.001 0.000 2.447 38 S HA -0.038 4.436 4.470 0.006 0.000 0.233 38 S C 1.821 176.414 174.600 -0.011 0.000 1.006 38 S CA 0.761 58.953 58.200 -0.013 0.000 0.957 38 S CB -0.166 63.016 63.200 -0.031 0.000 0.773 38 S HN 0.247 nan 8.310 nan 0.000 0.507 39 L N 0.779 122.005 121.223 0.005 0.000 2.591 39 L HA 0.326 4.669 4.340 0.006 0.000 0.228 39 L C 1.826 178.708 176.870 0.020 0.000 1.133 39 L CA 0.430 55.280 54.840 0.016 0.000 0.880 39 L CB -0.380 41.703 42.059 0.040 0.000 1.033 39 L HN 0.627 nan 8.230 nan 0.000 0.450 40 G N -1.021 107.788 108.800 0.015 0.000 2.163 40 G HA2 -0.174 3.789 3.960 0.006 0.000 0.213 40 G HA3 -0.174 3.789 3.960 0.006 0.000 0.213 40 G C 0.135 175.046 174.900 0.019 0.000 0.991 40 G CA -0.444 44.664 45.100 0.013 0.000 0.653 40 G HN 0.237 nan 8.290 nan 0.000 0.518 41 Q N -0.216 119.600 119.800 0.026 0.000 2.215 41 Q HA 0.605 4.948 4.340 0.006 0.000 0.256 41 Q C -0.479 175.536 176.000 0.025 0.000 0.972 41 Q CA -0.774 55.046 55.803 0.029 0.000 0.889 41 Q CB 1.522 30.284 28.738 0.039 0.000 1.281 41 Q HN 0.215 nan 8.270 nan 0.000 0.456 42 N N 1.574 120.287 118.700 0.022 0.000 2.790 42 N HA 0.296 5.039 4.740 0.006 0.000 0.256 42 N C -2.602 172.919 175.510 0.019 0.000 1.409 42 N CA -1.331 51.731 53.050 0.019 0.000 0.799 42 N CB 0.599 39.094 38.487 0.014 0.000 1.170 42 N HN 0.197 nan 8.380 nan 0.000 0.507 43 P HA 0.143 nan 4.420 nan 0.000 0.271 43 P C 0.092 177.401 177.300 0.015 0.000 1.216 43 P CA -0.213 62.899 63.100 0.020 0.000 0.776 43 P CB 0.410 32.125 31.700 0.024 0.000 0.881 44 T N -1.336 113.225 114.554 0.012 0.000 2.813 44 T HA 0.039 4.392 4.350 0.006 0.000 0.297 44 T C 1.390 176.095 174.700 0.008 0.000 1.036 44 T CA -0.526 61.579 62.100 0.009 0.000 1.044 44 T CB 0.618 69.490 68.868 0.007 0.000 0.993 44 T HN 0.556 nan 8.240 nan 0.000 0.535 45 E N 1.431 121.635 120.200 0.007 0.000 2.130 45 E HA -0.252 4.101 4.350 0.006 0.000 0.196 45 E C 2.107 178.709 176.600 0.003 0.000 0.998 45 E CA 1.814 58.217 56.400 0.006 0.000 0.806 45 E CB -1.134 28.569 29.700 0.005 0.000 0.738 45 E HN 0.809 nan 8.360 nan 0.000 0.459 46 A N 1.543 124.365 122.820 0.003 0.000 1.898 46 A HA -0.184 4.140 4.320 0.006 0.000 0.216 46 A C 2.127 179.711 177.584 0.000 0.000 1.181 46 A CA 1.518 53.556 52.037 0.001 0.000 0.620 46 A CB -0.473 18.529 19.000 0.002 0.000 0.819 46 A HN 0.359 nan 8.150 nan 0.000 0.442 47 E N -0.070 120.131 120.200 0.002 0.000 2.077 47 E HA -0.161 4.193 4.350 0.006 0.000 0.193 47 E C 1.941 178.540 176.600 -0.002 0.000 0.989 47 E CA 1.259 57.660 56.400 0.001 0.000 0.800 47 E CB -0.331 29.372 29.700 0.006 0.000 0.746 47 E HN 0.639 nan 8.360 nan 0.000 0.452 48 L N 0.812 122.035 121.223 -0.000 0.000 2.046 48 L HA -0.231 4.112 4.340 0.006 0.000 0.208 48 L C 2.588 179.451 176.870 -0.013 0.000 1.077 48 L CA 1.235 56.071 54.840 -0.006 0.000 0.747 48 L CB -0.422 41.638 42.059 0.001 0.000 0.896 48 L HN 0.134 nan 8.230 nan 0.000 0.432 49 Q N -0.134 119.661 119.800 -0.008 0.000 2.084 49 Q HA -0.216 4.127 4.340 0.006 0.000 0.202 49 Q C 1.877 177.870 176.000 -0.012 0.000 0.978 49 Q CA 1.614 57.412 55.803 -0.008 0.000 0.844 49 Q CB -0.094 28.641 28.738 -0.004 0.000 0.898 49 Q HN 0.470 nan 8.270 nan 0.000 0.426 50 D N 0.243 120.636 120.400 -0.010 0.000 2.117 50 D HA -0.140 4.503 4.640 0.006 0.000 0.197 50 D C 1.880 178.169 176.300 -0.019 0.000 0.987 50 D CA 1.240 55.232 54.000 -0.012 0.000 0.829 50 D CB -0.118 40.677 40.800 -0.008 0.000 0.961 50 D HN 0.261 nan 8.370 nan 0.000 0.460 51 M N 0.013 119.599 119.600 -0.023 0.000 2.080 51 M HA -0.120 4.363 4.480 0.006 0.000 0.260 51 M C 2.344 178.616 176.300 -0.046 0.000 1.068 51 M CA 1.183 56.461 55.300 -0.037 0.000 1.109 51 M CB -0.214 32.360 32.600 -0.044 0.000 1.342 51 M HN -0.018 nan 8.290 nan 0.000 0.405 52 I N 0.038 120.583 120.570 -0.041 0.000 2.252 52 I HA -0.272 3.902 4.170 0.006 0.000 0.245 52 I C 1.889 177.991 176.117 -0.024 0.000 1.102 52 I CA 1.314 62.592 61.300 -0.036 0.000 1.385 52 I CB -0.467 37.516 38.000 -0.028 0.000 1.064 52 I HN 0.355 nan 8.210 nan 0.000 0.414 53 N N 0.622 119.311 118.700 -0.019 0.000 2.457 53 N HA -0.127 4.616 4.740 0.006 0.000 0.180 53 N C 1.886 177.386 175.510 -0.016 0.000 1.050 53 N CA 1.138 54.180 53.050 -0.013 0.000 0.906 53 N CB -0.003 38.478 38.487 -0.010 0.000 0.968 53 N HN 0.360 nan 8.380 nan 0.000 0.445 54 E N -0.097 120.089 120.200 -0.022 0.000 2.160 54 E HA -0.086 4.267 4.350 0.006 0.000 0.195 54 E C 1.707 178.289 176.600 -0.029 0.000 0.991 54 E CA 1.613 57.998 56.400 -0.026 0.000 0.810 54 E CB -0.692 28.989 29.700 -0.031 0.000 0.742 54 E HN 0.215 nan 8.360 nan 0.000 0.466 55 V N 0.362 120.258 119.914 -0.030 0.000 3.432 55 V HA 0.179 4.302 4.120 0.006 0.000 0.298 55 V C -0.217 175.869 176.094 -0.014 0.000 1.464 55 V CA 0.432 62.713 62.300 -0.031 0.000 1.046 55 V CB 0.912 32.706 31.823 -0.048 0.000 0.887 55 V HN 0.408 nan 8.190 nan 0.000 0.441 56 D N 0.927 121.322 120.400 -0.008 0.000 2.517 56 D HA 0.397 5.041 4.640 0.006 0.000 0.220 56 D C 1.330 177.632 176.300 0.002 0.000 1.158 56 D CA 0.666 54.668 54.000 0.004 0.000 0.992 56 D CB 1.206 42.009 40.800 0.005 0.000 1.058 56 D HN 0.337 nan 8.370 nan 0.000 0.516 57 A N 3.374 126.195 122.820 0.002 0.000 1.940 57 A HA -0.207 4.116 4.320 0.006 0.000 0.219 57 A C 1.624 179.210 177.584 0.004 0.000 1.176 57 A CA 1.736 53.773 52.037 -0.000 0.000 0.631 57 A CB -0.243 18.755 19.000 -0.002 0.000 0.814 57 A HN 0.598 nan 8.150 nan 0.000 0.446 58 D N -2.381 118.025 120.400 0.009 0.000 2.339 58 D HA 0.298 4.941 4.640 0.006 0.000 0.217 58 D C 1.139 177.445 176.300 0.009 0.000 1.050 58 D CA 0.734 54.740 54.000 0.010 0.000 0.856 58 D CB -0.725 40.084 40.800 0.015 0.000 0.922 58 D HN 0.686 nan 8.370 nan 0.000 0.518 59 G N 1.777 110.582 108.800 0.008 0.000 2.187 59 G HA2 -0.407 3.556 3.960 0.006 0.000 0.261 59 G HA3 -0.407 3.556 3.960 0.006 0.000 0.261 59 G C 0.754 175.659 174.900 0.009 0.000 1.000 59 G CA 0.630 45.734 45.100 0.007 0.000 0.718 59 G HN 0.623 nan 8.290 nan 0.000 0.519 60 N N 0.158 118.867 118.700 0.014 0.000 2.362 60 N HA 0.362 5.105 4.740 0.006 0.000 0.204 60 N C 1.669 177.189 175.510 0.016 0.000 1.166 60 N CA 0.627 53.687 53.050 0.016 0.000 0.831 60 N CB -0.295 38.205 38.487 0.020 0.000 1.008 60 N HN 1.533 nan 8.380 nan 0.000 0.472 61 G N -0.904 107.903 108.800 0.013 0.000 2.184 61 G HA2 -0.315 3.648 3.960 0.006 0.000 0.264 61 G HA3 -0.315 3.648 3.960 0.006 0.000 0.264 61 G C 0.231 175.138 174.900 0.012 0.000 0.975 61 G CA 0.973 46.079 45.100 0.010 0.000 0.642 61 G HN 0.890 nan 8.290 nan 0.000 0.536 62 T N -1.803 112.764 114.554 0.022 0.000 2.883 62 T HA 0.788 5.142 4.350 0.006 0.000 0.284 62 T C -0.193 174.534 174.700 0.045 0.000 1.041 62 T CA -0.857 61.260 62.100 0.029 0.000 1.007 62 T CB 2.452 71.344 68.868 0.040 0.000 1.220 62 T HN 0.584 nan 8.240 nan 0.000 0.552 63 I N 2.203 122.812 120.570 0.066 0.000 2.406 63 I HA 0.394 4.567 4.170 0.006 0.000 0.290 63 I C -0.558 175.701 176.117 0.238 0.000 0.999 63 I CA -0.917 60.453 61.300 0.118 0.000 1.124 63 I CB 1.667 39.727 38.000 0.101 0.000 1.289 63 I HN 0.827 nan 8.210 nan 0.000 0.441 64 D N 4.602 125.137 120.400 0.226 0.000 2.529 64 D HA 0.165 4.808 4.640 0.006 0.000 0.273 64 D C 0.837 177.269 176.300 0.219 0.000 1.197 64 D CA -0.515 53.638 54.000 0.255 0.000 1.070 64 D CB 0.645 41.526 40.800 0.137 0.000 1.134 64 D HN 0.361 nan 8.370 nan 0.000 0.590 65 F N 0.499 120.323 119.950 -0.210 0.000 2.046 65 F HA -0.048 4.483 4.527 0.007 0.000 0.297 65 F C -0.819 174.943 175.800 -0.062 0.000 1.123 65 F CA 1.795 59.563 58.000 -0.388 0.000 1.199 65 F CB -1.071 37.617 39.000 -0.519 0.000 0.972 65 F HN 0.299 nan 8.300 nan 0.000 0.474 66 P HA -0.168 nan 4.420 nan 0.000 0.218 66 P C 1.036 178.306 177.300 -0.049 0.000 1.149 66 P CA 1.731 64.827 63.100 -0.006 0.000 0.817 66 P CB -0.200 31.521 31.700 0.034 0.000 0.785 67 E N -1.226 118.983 120.200 0.015 0.000 2.150 67 E HA -0.147 4.206 4.350 0.006 0.000 0.193 67 E C 1.791 178.399 176.600 0.013 0.000 0.985 67 E CA 0.641 57.050 56.400 0.014 0.000 0.814 67 E CB -0.535 29.199 29.700 0.056 0.000 0.752 67 E HN 0.226 nan 8.360 nan 0.000 0.466 68 F N 1.214 121.103 119.950 -0.101 0.000 2.259 68 F HA -0.054 4.476 4.527 0.005 0.000 0.298 68 F C 1.755 177.407 175.800 -0.247 0.000 1.088 68 F CA 0.836 58.769 58.000 -0.112 0.000 1.358 68 F CB 0.035 39.085 39.000 0.082 0.000 1.040 68 F HN -0.101 nan 8.300 nan 0.000 0.505 69 L N -0.422 120.562 121.223 -0.398 0.000 2.083 69 L HA -0.230 4.114 4.340 0.006 0.000 0.209 69 L C 2.298 178.911 176.870 -0.427 0.000 1.083 69 L CA 1.727 56.230 54.840 -0.563 0.000 0.752 69 L CB -1.278 40.483 42.059 -0.497 0.000 0.899 69 L HN 0.116 nan 8.230 nan 0.000 0.433 70 T N -0.478 113.905 114.554 -0.285 0.000 2.788 70 T HA -0.208 4.145 4.350 0.006 0.000 0.268 70 T C 1.950 176.512 174.700 -0.230 0.000 1.044 70 T CA 1.326 63.302 62.100 -0.207 0.000 1.139 70 T CB -0.139 68.650 68.868 -0.131 0.000 0.867 70 T HN 0.222 nan 8.240 nan 0.000 0.454 71 M N 0.299 119.717 119.600 -0.304 0.000 2.086 71 M HA -0.055 4.428 4.480 0.006 0.000 0.261 71 M C 2.083 178.182 176.300 -0.335 0.000 1.067 71 M CA 1.420 56.531 55.300 -0.315 0.000 1.116 71 M CB -0.249 32.112 32.600 -0.398 0.000 1.348 71 M HN 0.173 nan 8.290 nan 0.000 0.407 72 M N -0.898 118.410 119.600 -0.487 0.000 2.460 72 M HA -0.029 4.455 4.480 0.006 0.000 0.263 72 M C 1.948 178.144 176.300 -0.174 0.000 1.071 72 M CA 0.976 56.077 55.300 -0.332 0.000 1.096 72 M CB -1.183 31.182 32.600 -0.391 0.000 1.408 72 M HN 0.278 nan 8.290 nan 0.000 0.463 73 A N -0.330 122.376 122.820 -0.190 0.000 2.220 73 A HA 0.122 4.446 4.320 0.006 0.000 0.211 73 A C 1.066 178.600 177.584 -0.082 0.000 1.176 73 A CA -0.128 51.839 52.037 -0.116 0.000 0.834 73 A CB 0.067 18.987 19.000 -0.133 0.000 0.868 73 A HN 0.299 nan 8.150 nan 0.000 0.488 74 R N 1.174 121.618 120.500 -0.092 0.000 2.298 74 R HA 0.412 4.755 4.340 0.006 0.000 0.310 74 R C 0.458 176.731 176.300 -0.045 0.000 1.068 74 R CA 0.203 56.264 56.100 -0.064 0.000 0.957 74 R CB 0.558 30.818 30.300 -0.068 0.000 1.003 74 R HN 0.336 nan 8.270 nan 0.000 0.454 75 K N 1.929 122.310 120.400 -0.032 0.000 2.494 75 K HA 0.066 4.390 4.320 0.006 0.000 0.273 75 K C 1.467 178.057 176.600 -0.015 0.000 0.970 75 K CA 0.868 57.142 56.287 -0.021 0.000 0.963 75 K CB -0.250 nan 32.500 nan 0.000 0.913 75 K HN 0.724 nan 8.250 nan 0.000 0.502 76 M N 1.339 120.933 119.600 -0.010 0.000 2.089 76 M HA 0.090 4.574 4.480 0.006 0.000 0.257 76 M C 1.971 178.271 176.300 0.000 0.000 1.071 76 M CA 3.240 58.539 55.300 -0.002 0.000 1.096 76 M CB -2.057 nan 32.600 nan 0.000 1.330 76 M HN 1.286 nan 8.290 nan 0.000 0.403 80 D N 1.153 121.563 120.400 0.018 0.000 2.556 80 D HA 0.508 5.151 4.640 0.006 0.000 0.237 80 D C 1.905 178.225 176.300 0.035 0.000 1.296 80 D CA 1.434 55.449 54.000 0.025 0.000 0.807 80 D CB -0.195 40.618 40.800 0.022 0.000 1.084 80 D HN 0.670 nan 8.370 nan 0.000 0.510 81 S N -0.766 114.953 115.700 0.032 0.000 2.425 81 S HA -0.100 4.373 4.470 0.006 0.000 0.225 81 S C 1.852 176.487 174.600 0.059 0.000 1.024 81 S CA 1.425 59.649 58.200 0.040 0.000 0.951 81 S CB 0.292 63.505 63.200 0.022 0.000 0.796 81 S HN 0.484 nan 8.310 nan 0.000 0.498 82 E N 1.172 121.405 120.200 0.055 0.000 2.097 82 E HA -0.238 4.115 4.350 0.006 0.000 0.196 82 E C 1.824 178.487 176.600 0.107 0.000 1.000 82 E CA 1.619 58.067 56.400 0.081 0.000 0.804 82 E CB -0.098 29.641 29.700 0.065 0.000 0.740 82 E HN 0.536 nan 8.360 nan 0.000 0.454 83 E N -0.341 119.905 120.200 0.078 0.000 2.107 83 E HA -0.174 4.179 4.350 0.006 0.000 0.191 83 E C 2.230 178.890 176.600 0.100 0.000 0.982 83 E CA 1.430 57.875 56.400 0.075 0.000 0.809 83 E CB -0.433 29.297 29.700 0.050 0.000 0.756 83 E HN 0.564 nan 8.360 nan 0.000 0.459 84 E N 1.212 121.472 120.200 0.099 0.000 2.110 84 E HA -0.117 4.236 4.350 0.006 0.000 0.193 84 E C 2.072 178.777 176.600 0.175 0.000 0.988 84 E CA 1.233 57.704 56.400 0.118 0.000 0.804 84 E CB -0.721 29.036 29.700 0.095 0.000 0.745 84 E HN 0.259 nan 8.360 nan 0.000 0.458 85 I N -0.601 120.080 120.570 0.186 0.000 2.286 85 I HA -0.098 4.075 4.170 0.006 0.000 0.245 85 I C 2.812 179.180 176.117 0.420 0.000 1.104 85 I CA 1.278 62.751 61.300 0.289 0.000 1.397 85 I CB -0.005 38.102 38.000 0.179 0.000 1.072 85 I HN 0.190 nan 8.210 nan 0.000 0.417 86 R N 1.348 122.042 120.500 0.322 0.000 2.096 86 R HA -0.274 4.070 4.340 0.006 0.000 0.240 86 R C 2.138 178.574 176.300 0.227 0.000 1.139 86 R CA 1.991 58.247 56.100 0.258 0.000 0.952 86 R CB -0.371 29.977 30.300 0.080 0.000 0.854 86 R HN 0.218 nan 8.270 nan 0.000 0.436 87 E N -0.171 120.138 120.200 0.181 0.000 2.085 87 E HA -0.141 4.212 4.350 0.006 0.000 0.194 87 E C 1.712 178.428 176.600 0.195 0.000 0.994 87 E CA 1.817 58.308 56.400 0.151 0.000 0.801 87 E CB -0.418 29.355 29.700 0.121 0.000 0.743 87 E HN 0.450 nan 8.360 nan 0.000 0.453 88 A N -0.261 122.727 122.820 0.281 0.000 1.898 88 A HA -0.124 4.199 4.320 0.006 0.000 0.216 88 A C 2.178 179.909 177.584 0.245 0.000 1.181 88 A CA 1.314 53.577 52.037 0.377 0.000 0.620 88 A CB -0.974 18.335 19.000 0.515 0.000 0.819 88 A HN 0.452 nan 8.150 nan 0.000 0.442 89 F N 0.799 120.678 119.950 -0.118 0.000 2.120 89 F HA -0.207 4.322 4.527 0.004 0.000 0.300 89 F C 2.395 178.089 175.800 -0.177 0.000 1.095 89 F CA 1.961 59.639 58.000 -0.536 0.000 1.249 89 F CB -0.189 38.642 39.000 -0.281 0.000 0.995 89 F HN 0.134 nan 8.300 nan 0.000 0.480 90 R N -0.478 120.020 120.500 -0.003 0.000 2.081 90 R HA -0.126 4.217 4.340 0.006 0.000 0.235 90 R C 2.101 178.357 176.300 -0.073 0.000 1.131 90 R CA 1.681 57.753 56.100 -0.047 0.000 0.960 90 R CB -0.682 29.638 30.300 0.034 0.000 0.856 90 R HN 0.253 nan 8.270 nan 0.000 0.436 91 V N 0.207 120.127 119.914 0.009 0.000 2.358 91 V HA -0.202 3.922 4.120 0.006 0.000 0.246 91 V C 1.911 177.969 176.094 -0.060 0.000 1.047 91 V CA 1.619 63.913 62.300 -0.011 0.000 1.035 91 V CB -0.563 31.279 31.823 0.031 0.000 0.658 91 V HN 0.119 nan 8.190 nan 0.000 0.452 92 F N 0.581 120.388 119.950 -0.238 0.000 2.113 92 F HA -0.063 4.467 4.527 0.004 0.000 0.297 92 F C 1.530 177.136 175.800 -0.324 0.000 1.103 92 F CA 1.489 59.335 58.000 -0.257 0.000 1.248 92 F CB -0.265 38.524 39.000 -0.351 0.000 0.999 92 F HN 0.171 nan 8.300 nan 0.000 0.475 93 D N 0.162 120.364 120.400 -0.330 0.000 2.608 93 D HA 0.056 4.699 4.640 0.006 0.000 0.224 93 D C 1.299 177.487 176.300 -0.187 0.000 1.123 93 D CA 0.146 53.928 54.000 -0.363 0.000 1.030 93 D CB 0.321 40.680 40.800 -0.734 0.000 1.093 93 D HN -0.179 nan 8.370 nan 0.000 0.497 94 K N 1.043 121.372 120.400 -0.118 0.000 2.063 94 K HA -0.140 4.183 4.320 0.006 0.000 0.208 94 K C 1.305 177.862 176.600 -0.071 0.000 1.048 94 K CA 1.733 57.962 56.287 -0.096 0.000 0.928 94 K CB -0.401 32.036 32.500 -0.104 0.000 0.713 94 K HN 0.691 nan 8.250 nan 0.000 0.442 95 D N -1.626 118.744 120.400 -0.049 0.000 2.339 95 D HA 0.116 4.759 4.640 0.006 0.000 0.217 95 D C 1.072 177.364 176.300 -0.013 0.000 1.050 95 D CA 0.681 54.667 54.000 -0.024 0.000 0.856 95 D CB -0.271 40.528 40.800 -0.003 0.000 0.922 95 D HN 0.314 nan 8.370 nan 0.000 0.518 96 G N 1.958 110.738 108.800 -0.035 0.000 2.212 96 G HA2 -0.416 3.547 3.960 0.006 0.000 0.267 96 G HA3 -0.416 3.547 3.960 0.006 0.000 0.267 96 G C 0.874 175.790 174.900 0.027 0.000 1.002 96 G CA 0.660 45.749 45.100 -0.019 0.000 0.729 96 G HN 0.600 nan 8.290 nan 0.000 0.517 97 N N 0.302 119.036 118.700 0.057 0.000 2.521 97 N HA 0.284 5.027 4.740 0.006 0.000 0.188 97 N C 1.679 177.277 175.510 0.147 0.000 1.146 97 N CA 1.111 54.233 53.050 0.120 0.000 0.893 97 N CB -0.378 38.205 38.487 0.160 0.000 0.975 97 N HN 1.646 nan 8.380 nan 0.000 0.451 98 G N -1.357 107.495 108.800 0.087 0.000 2.175 98 G HA2 -0.247 3.717 3.960 0.006 0.000 0.244 98 G HA3 -0.247 3.717 3.960 0.006 0.000 0.244 98 G C -0.675 174.161 174.900 -0.107 0.000 0.982 98 G CA 0.188 45.308 45.100 0.034 0.000 0.641 98 G HN 0.435 nan 8.290 nan 0.000 0.527 99 Y N -0.345 120.065 120.300 0.183 0.000 2.373 99 Y HA 0.624 5.178 4.550 0.007 0.000 0.336 99 Y C 0.546 176.473 175.900 0.046 0.000 0.979 99 Y CA -1.115 57.080 58.100 0.158 0.000 1.080 99 Y CB 1.439 39.963 38.460 0.106 0.000 1.190 99 Y HN 0.097 nan 8.280 nan 0.000 0.446 100 I N 3.881 124.562 120.570 0.186 0.000 2.337 100 I HA 0.208 4.381 4.170 0.006 0.000 0.291 100 I C 0.290 176.492 176.117 0.142 0.000 1.046 100 I CA -0.153 61.198 61.300 0.084 0.000 1.324 100 I CB 0.655 38.690 38.000 0.058 0.000 1.409 100 I HN 0.627 nan 8.210 nan 0.000 0.494 101 S N 4.802 120.567 115.700 0.108 0.000 2.693 101 S HA 0.514 4.988 4.470 0.006 0.000 0.276 101 S C 1.247 175.898 174.600 0.085 0.000 1.192 101 S CA -0.278 57.977 58.200 0.091 0.000 0.994 101 S CB 1.756 64.997 63.200 0.068 0.000 1.012 101 S HN 0.689 nan 8.310 nan 0.000 0.550 102 A N 1.372 124.230 122.820 0.063 0.000 1.917 102 A HA -0.009 4.314 4.320 0.006 0.000 0.219 102 A C 2.358 179.954 177.584 0.021 0.000 1.182 102 A CA 2.236 54.300 52.037 0.044 0.000 0.633 102 A CB -1.738 17.278 19.000 0.026 0.000 0.819 102 A HN 1.348 nan 8.150 nan 0.000 0.448 103 A N -0.493 122.338 122.820 0.018 0.000 1.898 103 A HA -0.134 4.189 4.320 0.006 0.000 0.216 103 A C 1.912 179.516 177.584 0.033 0.000 1.181 103 A CA 1.582 53.609 52.037 -0.016 0.000 0.620 103 A CB -0.517 18.496 19.000 0.021 0.000 0.819 103 A HN 0.643 nan 8.150 nan 0.000 0.442 104 E N -0.674 119.593 120.200 0.110 0.000 2.110 104 E HA -0.175 4.179 4.350 0.006 0.000 0.193 104 E C 1.903 178.556 176.600 0.089 0.000 0.988 104 E CA 1.088 57.572 56.400 0.141 0.000 0.804 104 E CB -0.240 29.506 29.700 0.078 0.000 0.745 104 E HN 0.465 nan 8.360 nan 0.000 0.458 105 L N 1.360 122.641 121.223 0.096 0.000 2.017 105 L HA -0.172 4.172 4.340 0.006 0.000 0.208 105 L C 2.324 179.207 176.870 0.023 0.000 1.073 105 L CA 1.704 56.614 54.840 0.117 0.000 0.745 105 L CB -0.453 41.700 42.059 0.157 0.000 0.894 105 L HN -0.080 nan 8.230 nan 0.000 0.432 106 R N -0.744 119.738 120.500 -0.030 0.000 2.096 106 R HA -0.216 4.127 4.340 0.006 0.000 0.240 106 R C 2.398 178.619 176.300 -0.132 0.000 1.139 106 R CA 1.999 58.036 56.100 -0.106 0.000 0.952 106 R CB -0.994 29.197 30.300 -0.182 0.000 0.854 106 R HN 0.565 nan 8.270 nan 0.000 0.436 107 H N -0.567 118.468 119.070 -0.058 0.000 2.319 107 H HA -0.103 4.456 4.556 0.006 0.000 0.297 107 H C 2.106 177.357 175.328 -0.128 0.000 1.097 107 H CA 1.948 57.946 56.048 -0.083 0.000 1.285 107 H CB -0.406 29.305 29.762 -0.086 0.000 1.368 107 H HN 0.088 nan 8.280 nan 0.000 0.495 108 V N 1.289 121.156 119.914 -0.079 0.000 2.287 108 V HA -0.292 3.831 4.120 0.006 0.000 0.248 108 V C 2.714 178.717 176.094 -0.152 0.000 1.053 108 V CA 1.598 63.745 62.300 -0.254 0.000 1.027 108 V CB -0.434 30.997 31.823 -0.652 0.000 0.646 108 V HN 0.298 nan 8.190 nan 0.000 0.447 109 M N -0.318 119.232 119.600 -0.083 0.000 2.080 109 M HA -0.173 4.310 4.480 0.006 0.000 0.260 109 M C 2.291 178.567 176.300 -0.041 0.000 1.068 109 M CA 2.207 57.484 55.300 -0.038 0.000 1.109 109 M CB -1.934 30.659 32.600 -0.011 0.000 1.342 109 M HN 0.417 nan 8.290 nan 0.000 0.405 110 T N 1.287 115.816 114.554 -0.042 0.000 2.652 110 T HA -0.141 4.212 4.350 0.006 0.000 0.267 110 T C 1.648 176.328 174.700 -0.034 0.000 1.039 110 T CA 1.655 63.736 62.100 -0.031 0.000 1.153 110 T CB -0.390 68.467 68.868 -0.018 0.000 0.863 110 T HN 0.310 nan 8.240 nan 0.000 0.428 111 N N 1.052 119.727 118.700 -0.041 0.000 2.364 111 N HA 0.050 4.793 4.740 0.006 0.000 0.183 111 N C 1.588 177.060 175.510 -0.062 0.000 1.022 111 N CA 0.566 53.585 53.050 -0.051 0.000 0.883 111 N CB -0.378 38.069 38.487 -0.068 0.000 0.965 111 N HN 0.369 nan 8.380 nan 0.000 0.438 112 L N -1.186 119.997 121.223 -0.066 0.000 2.492 112 L HA 0.138 4.481 4.340 0.006 0.000 0.223 112 L C 1.379 178.211 176.870 -0.064 0.000 1.132 112 L CA 0.537 55.337 54.840 -0.067 0.000 0.850 112 L CB 0.035 42.064 42.059 -0.050 0.000 0.966 112 L HN 0.289 nan 8.230 nan 0.000 0.454 113 G N -1.134 107.637 108.800 -0.049 0.000 2.255 113 G HA2 -0.166 3.798 3.960 0.006 0.000 0.196 113 G HA3 -0.166 3.798 3.960 0.006 0.000 0.196 113 G C 0.124 175.006 174.900 -0.030 0.000 0.998 113 G CA -0.575 44.499 45.100 -0.042 0.000 0.656 113 G HN 0.177 nan 8.290 nan 0.000 0.490 114 E N 0.793 120.978 120.200 -0.025 0.000 2.313 114 E HA 0.585 4.939 4.350 0.006 0.000 0.276 114 E C 0.622 177.209 176.600 -0.021 0.000 1.031 114 E CA 0.597 56.987 56.400 -0.016 0.000 0.857 114 E CB 1.368 31.064 29.700 -0.007 0.000 1.040 114 E HN 0.728 nan 8.360 nan 0.000 0.408 115 K N 0.467 120.856 120.400 -0.018 0.000 2.860 115 K HA 0.543 4.867 4.320 0.006 0.000 0.204 115 K C -0.139 176.449 176.600 -0.020 0.000 1.127 115 K CA 0.451 56.725 56.287 -0.023 0.000 1.050 115 K CB -0.175 32.313 32.500 -0.020 0.000 0.745 115 K HN 0.503 nan 8.250 nan 0.000 0.459 116 L N -0.521 120.692 121.223 -0.015 0.000 2.731 116 L HA 0.885 5.229 4.340 0.006 0.000 0.256 116 L C -0.076 176.791 176.870 -0.005 0.000 0.947 116 L CA -0.273 54.560 54.840 -0.011 0.000 0.914 116 L CB 0.915 42.969 42.059 -0.007 0.000 1.470 116 L HN 0.710 nan 8.230 nan 0.000 0.421 117 T N -3.289 111.263 114.554 -0.003 0.000 2.938 117 T HA 0.602 4.955 4.350 0.006 0.000 0.285 117 T C 0.525 175.220 174.700 -0.008 0.000 1.028 117 T CA 0.491 62.587 62.100 -0.006 0.000 1.005 117 T CB 1.678 70.545 68.868 -0.003 0.000 1.157 117 T HN 0.699 nan 8.240 nan 0.000 0.550 118 D N 0.552 120.946 120.400 -0.011 0.000 2.084 118 D HA 0.046 4.689 4.640 0.006 0.000 0.196 118 D C 2.597 178.896 176.300 -0.003 0.000 0.985 118 D CA 2.095 56.088 54.000 -0.011 0.000 0.826 118 D CB -0.566 40.225 40.800 -0.014 0.000 0.978 118 D HN 0.871 nan 8.370 nan 0.000 0.456 119 E N 0.902 121.102 120.200 -0.001 0.000 2.147 119 E HA -0.288 4.065 4.350 0.006 0.000 0.199 119 E C 1.863 178.468 176.600 0.008 0.000 1.005 119 E CA 1.760 58.162 56.400 0.003 0.000 0.810 119 E CB -0.892 28.810 29.700 0.002 0.000 0.736 119 E HN 0.492 nan 8.360 nan 0.000 0.460 120 E N -0.584 119.620 120.200 0.008 0.000 2.158 120 E HA -0.016 4.338 4.350 0.006 0.000 0.191 120 E C 2.282 178.894 176.600 0.020 0.000 0.982 120 E CA 0.779 57.187 56.400 0.013 0.000 0.823 120 E CB 0.134 29.841 29.700 0.012 0.000 0.766 120 E HN 0.421 nan 8.360 nan 0.000 0.468 121 V N 1.873 121.797 119.914 0.016 0.000 2.261 121 V HA -0.260 3.863 4.120 0.006 0.000 0.246 121 V C 1.694 177.806 176.094 0.031 0.000 1.047 121 V CA 1.947 64.261 62.300 0.024 0.000 1.015 121 V CB -0.424 31.404 31.823 0.007 0.000 0.642 121 V HN 0.213 nan 8.190 nan 0.000 0.446 122 D N -0.221 120.192 120.400 0.021 0.000 2.104 122 D HA -0.220 4.424 4.640 0.006 0.000 0.194 122 D C 2.161 178.477 176.300 0.027 0.000 0.994 122 D CA 1.631 55.645 54.000 0.024 0.000 0.830 122 D CB -0.273 40.536 40.800 0.015 0.000 0.959 122 D HN 0.564 nan 8.370 nan 0.000 0.452 123 E N -0.189 120.025 120.200 0.022 0.000 2.097 123 E HA -0.195 4.158 4.350 0.006 0.000 0.196 123 E C 2.155 178.772 176.600 0.029 0.000 1.000 123 E CA 1.003 57.416 56.400 0.021 0.000 0.804 123 E CB -0.025 29.684 29.700 0.016 0.000 0.740 123 E HN 0.250 nan 8.360 nan 0.000 0.454 124 M N 0.007 119.629 119.600 0.038 0.000 2.175 124 M HA -0.151 4.332 4.480 0.006 0.000 0.264 124 M C 2.121 178.457 176.300 0.060 0.000 1.063 124 M CA 0.811 56.141 55.300 0.050 0.000 1.119 124 M CB -0.030 32.611 32.600 0.069 0.000 1.377 124 M HN 0.187 nan 8.290 nan 0.000 0.415 125 I N -0.120 120.488 120.570 0.064 0.000 2.202 125 I HA -0.256 3.918 4.170 0.006 0.000 0.242 125 I C 2.452 178.604 176.117 0.057 0.000 1.091 125 I CA 1.506 62.849 61.300 0.073 0.000 1.368 125 I CB -1.095 36.946 38.000 0.069 0.000 1.058 125 I HN 0.338 nan 8.210 nan 0.000 0.410 126 R N 1.078 121.603 120.500 0.042 0.000 2.091 126 R HA -0.192 4.152 4.340 0.006 0.000 0.238 126 R C 2.145 178.462 176.300 0.028 0.000 1.136 126 R CA 1.630 57.749 56.100 0.032 0.000 0.959 126 R CB -0.054 30.260 30.300 0.023 0.000 0.856 126 R HN 0.368 nan 8.270 nan 0.000 0.437 127 E N -0.813 119.402 120.200 0.025 0.000 2.152 127 E HA -0.091 4.262 4.350 0.006 0.000 0.192 127 E C 1.608 178.216 176.600 0.014 0.000 0.983 127 E CA 0.918 57.328 56.400 0.015 0.000 0.818 127 E CB 0.082 29.788 29.700 0.010 0.000 0.758 127 E HN 0.474 nan 8.360 nan 0.000 0.467 128 A N 1.010 123.846 122.820 0.027 0.000 2.169 128 A HA -0.068 4.255 4.320 0.006 0.000 0.212 128 A C 0.732 178.341 177.584 0.041 0.000 1.153 128 A CA 0.267 52.320 52.037 0.028 0.000 0.756 128 A CB 0.130 19.160 19.000 0.050 0.000 0.813 128 A HN 0.035 nan 8.150 nan 0.000 0.471 129 D N 0.093 120.521 120.400 0.047 0.000 2.453 129 D HA 0.372 5.015 4.640 0.006 0.000 0.223 129 D C 0.874 177.197 176.300 0.039 0.000 1.183 129 D CA -0.208 53.825 54.000 0.056 0.000 0.933 129 D CB -0.052 40.783 40.800 0.058 0.000 1.038 129 D HN 0.320 nan 8.370 nan 0.000 0.513 130 I N 1.872 122.464 120.570 0.036 0.000 2.193 130 I HA -0.168 4.006 4.170 0.006 0.000 0.240 130 I C 1.850 177.984 176.117 0.029 0.000 1.084 130 I CA 0.928 62.242 61.300 0.024 0.000 1.365 130 I CB -0.117 37.891 38.000 0.013 0.000 1.064 130 I HN 0.368 nan 8.210 nan 0.000 0.410 131 D N 0.812 121.237 120.400 0.043 0.000 2.348 131 D HA -0.027 4.616 4.640 0.006 0.000 0.216 131 D C 1.636 177.957 176.300 0.035 0.000 0.970 131 D CA 0.957 54.982 54.000 0.042 0.000 0.889 131 D CB -0.306 40.529 40.800 0.058 0.000 0.912 131 D HN 0.436 nan 8.370 nan 0.000 0.524 132 G N 1.145 109.967 108.800 0.035 0.000 2.141 132 G HA2 -0.295 3.669 3.960 0.006 0.000 0.242 132 G HA3 -0.295 3.669 3.960 0.006 0.000 0.242 132 G C 0.572 175.484 174.900 0.020 0.000 0.982 132 G CA 0.485 45.600 45.100 0.025 0.000 0.662 132 G HN 0.557 nan 8.290 nan 0.000 0.527 133 D N 0.050 120.464 120.400 0.024 0.000 2.349 133 D HA 0.352 4.995 4.640 0.006 0.000 0.224 133 D C 1.854 178.149 176.300 -0.008 0.000 1.029 133 D CA 0.804 54.803 54.000 -0.003 0.000 0.879 133 D CB -0.609 40.176 40.800 -0.024 0.000 0.906 133 D HN 1.615 nan 8.370 nan 0.000 0.528 134 G N -0.393 108.419 108.800 0.019 0.000 2.176 134 G HA2 -0.263 3.700 3.960 0.006 0.000 0.253 134 G HA3 -0.263 3.700 3.960 0.006 0.000 0.253 134 G C 0.071 174.998 174.900 0.045 0.000 0.979 134 G CA 0.388 45.502 45.100 0.023 0.000 0.641 134 G HN 0.553 nan 8.290 nan 0.000 0.530 135 Q N -1.292 118.552 119.800 0.073 0.000 2.683 135 Q HA 0.711 5.055 4.340 0.006 0.000 0.302 135 Q C -1.054 175.067 176.000 0.201 0.000 1.042 135 Q CA -1.102 54.781 55.803 0.133 0.000 0.773 135 Q CB 2.531 31.356 28.738 0.145 0.000 1.508 135 Q HN 0.263 nan 8.270 nan 0.000 0.459 136 V N 2.709 122.773 119.914 0.251 0.000 2.313 136 V HA 0.200 4.323 4.120 0.006 0.000 0.278 136 V C -0.299 176.007 176.094 0.353 0.000 1.017 136 V CA -0.771 61.691 62.300 0.270 0.000 0.823 136 V CB 0.494 32.466 31.823 0.248 0.000 1.010 136 V HN 0.746 nan 8.190 nan 0.000 0.443 137 N N 3.549 122.421 118.700 0.287 0.000 2.366 137 N HA 0.068 4.811 4.740 0.006 0.000 0.277 137 N C 1.038 176.578 175.510 0.050 0.000 1.275 137 N CA -0.340 52.783 53.050 0.123 0.000 0.964 137 N CB 0.383 38.858 38.487 -0.020 0.000 1.167 137 N HN 0.521 nan 8.380 nan 0.000 0.568 138 Y N -0.733 119.291 120.300 -0.459 0.000 2.181 138 Y HA -0.092 4.461 4.550 0.005 0.000 0.288 138 Y C 1.776 177.497 175.900 -0.298 0.000 1.146 138 Y CA 1.602 59.156 58.100 -0.910 0.000 1.164 138 Y CB 0.128 37.962 38.460 -1.043 0.000 0.982 138 Y HN 0.492 nan 8.280 nan 0.000 0.515 139 E N 0.546 120.506 120.200 -0.399 0.000 2.152 139 E HA -0.167 4.186 4.350 0.006 0.000 0.192 139 E C 1.927 178.386 176.600 -0.236 0.000 0.983 139 E CA 1.265 57.444 56.400 -0.369 0.000 0.818 139 E CB -0.088 29.522 29.700 -0.151 0.000 0.758 139 E HN 0.700 nan 8.360 nan 0.000 0.467 140 E N -0.293 119.846 120.200 -0.101 0.000 2.152 140 E HA -0.111 4.243 4.350 0.006 0.000 0.192 140 E C 1.773 178.359 176.600 -0.022 0.000 0.983 140 E CA 0.423 56.807 56.400 -0.027 0.000 0.818 140 E CB -0.127 29.608 29.700 0.058 0.000 0.758 140 E HN 0.167 nan 8.360 nan 0.000 0.467 141 F N 0.798 120.650 119.950 -0.163 0.000 2.128 141 F HA -0.198 4.331 4.527 0.003 0.000 0.295 141 F C 2.075 177.737 175.800 -0.231 0.000 1.100 141 F CA 0.867 58.782 58.000 -0.141 0.000 1.260 141 F CB -0.170 38.839 39.000 0.016 0.000 1.009 141 F HN -0.215 nan 8.300 nan 0.000 0.476 142 V N 0.924 120.623 119.914 -0.357 0.000 2.278 142 V HA -0.419 3.704 4.120 0.006 0.000 0.251 142 V C 2.271 178.162 176.094 -0.339 0.000 1.062 142 V CA 2.581 64.631 62.300 -0.418 0.000 1.038 142 V CB -0.938 30.601 31.823 -0.474 0.000 0.646 142 V HN 0.477 nan 8.190 nan 0.000 0.447 143 Q N -1.292 118.353 119.800 -0.259 0.000 2.230 143 Q HA -0.113 4.230 4.340 0.006 0.000 0.202 143 Q C 2.186 178.070 176.000 -0.195 0.000 0.963 143 Q CA 1.407 57.098 55.803 -0.187 0.000 0.866 143 Q CB -0.186 28.475 28.738 -0.128 0.000 0.931 143 Q HN 0.648 nan 8.270 nan 0.000 0.452 144 M N -0.296 119.156 119.600 -0.247 0.000 2.374 144 M HA -0.075 4.409 4.480 0.006 0.000 0.264 144 M C 1.180 177.305 176.300 -0.291 0.000 1.067 144 M CA 1.038 56.200 55.300 -0.232 0.000 1.103 144 M CB 0.343 32.813 32.600 -0.217 0.000 1.402 144 M HN 0.194 nan 8.290 nan 0.000 0.444 145 M N -1.013 118.342 119.600 -0.407 0.000 2.367 145 M HA 0.115 4.598 4.480 0.006 0.000 0.256 145 M C 1.524 177.693 176.300 -0.219 0.000 1.091 145 M CA 0.799 55.871 55.300 -0.379 0.000 1.049 145 M CB -0.298 31.932 32.600 -0.617 0.000 1.406 145 M HN 0.293 nan 8.290 nan 0.000 0.498 146 T N -2.044 112.395 114.554 -0.191 0.000 3.176 146 T HA 0.612 4.966 4.350 0.006 0.000 0.263 146 T C 0.517 175.161 174.700 -0.092 0.000 1.021 146 T CA -0.193 61.834 62.100 -0.121 0.000 0.905 146 T CB 0.033 68.833 68.868 -0.113 0.000 1.057 146 T HN 0.121 nan 8.240 nan 0.000 0.558 147 A N 0.000 122.761 122.820 -0.098 0.000 2.254 147 A HA 0.000 4.323 4.320 0.006 0.000 0.244 147 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 147 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486