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 2rgq_1_C DATA FIRST_RESID 2 DATA SEQUENCE ELTALDKLEI XELAARFEXS LDKEDVENYL ATFASDGALQ GFWGIAKGKE DATA SEQUENCE ELRQGFYAXL DTFARGKRHC SSNAIIQGNY DEATXESYLT VVNREDLNRA DATA SEQUENCE GSAFVKDQVR KINGKWYLIL RQIEVDPSLP LLQ 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.687 176.600 0.144 0.000 1.382 2 E CA 0.000 56.463 56.400 0.105 0.000 0.976 2 E CB 0.000 29.736 29.700 0.060 0.000 0.812 3 L N 2.166 123.466 121.223 0.128 0.000 2.453 3 L HA 0.467 4.808 4.340 0.001 0.000 0.272 3 L C 1.476 178.398 176.870 0.087 0.000 1.182 3 L CA 0.178 55.094 54.840 0.127 0.000 0.858 3 L CB 0.993 43.077 42.059 0.041 0.000 1.120 3 L HN 0.913 nan 8.230 nan 0.000 0.474 4 T N -0.347 114.270 114.554 0.106 0.000 2.874 4 T HA 0.400 4.751 4.350 0.001 0.000 0.281 4 T C 1.123 175.839 174.700 0.027 0.000 0.994 4 T CA -0.245 61.896 62.100 0.068 0.000 1.015 4 T CB 1.626 70.546 68.868 0.086 0.000 1.028 4 T HN 0.627 nan 8.240 nan 0.000 0.523 5 A N 0.849 123.677 122.820 0.013 0.000 1.908 5 A HA 0.031 4.352 4.320 0.001 0.000 0.218 5 A C 2.357 179.932 177.584 -0.014 0.000 1.181 5 A CA 1.378 53.409 52.037 -0.010 0.000 0.627 5 A CB -1.158 17.838 19.000 -0.006 0.000 0.818 5 A HN 0.851 nan 8.150 nan 0.000 0.445 6 L N -0.516 120.716 121.223 0.015 0.000 2.083 6 L HA -0.215 4.126 4.340 0.001 0.000 0.209 6 L C 2.178 179.063 176.870 0.026 0.000 1.083 6 L CA 1.428 56.282 54.840 0.024 0.000 0.752 6 L CB -0.660 41.430 42.059 0.051 0.000 0.899 6 L HN 0.345 nan 8.230 nan 0.000 0.433 7 D N 0.298 120.736 120.400 0.063 0.000 2.106 7 D HA -0.201 4.440 4.640 0.001 0.000 0.191 7 D C 2.184 178.288 176.300 -0.327 0.000 0.997 7 D CA 1.348 55.357 54.000 0.014 0.000 0.834 7 D CB -0.084 40.799 40.800 0.138 0.000 0.956 7 D HN 0.298 nan 8.370 nan 0.000 0.448 8 K N 0.211 120.475 120.400 -0.226 0.000 2.057 8 K HA -0.062 4.259 4.320 0.001 0.000 0.207 8 K C 2.433 178.904 176.600 -0.215 0.000 1.049 8 K CA 0.492 56.624 56.287 -0.257 0.000 0.931 8 K CB -0.208 32.197 32.500 -0.159 0.000 0.714 8 K HN 0.151 nan 8.250 nan 0.000 0.440 9 L N 0.983 122.124 121.223 -0.136 0.000 2.046 9 L HA -0.208 4.133 4.340 0.001 0.000 0.208 9 L C 2.622 179.423 176.870 -0.114 0.000 1.077 9 L CA 1.354 56.133 54.840 -0.101 0.000 0.747 9 L CB -0.357 41.669 42.059 -0.055 0.000 0.896 9 L HN 0.288 nan 8.230 nan 0.000 0.432 10 E N 0.409 120.535 120.200 -0.123 0.000 2.106 10 E HA -0.133 4.218 4.350 0.001 0.000 0.192 10 E C 1.179 177.670 176.600 -0.182 0.000 0.984 10 E CA 0.389 56.734 56.400 -0.091 0.000 0.806 10 E CB 0.131 29.864 29.700 0.054 0.000 0.750 10 E HN 0.342 nan 8.360 nan 0.000 0.458 14 L N 1.479 122.651 121.223 -0.087 0.000 2.042 14 L HA -0.154 4.186 4.340 0.001 0.000 0.210 14 L C 2.614 179.442 176.870 -0.070 0.000 1.076 14 L CA 1.881 56.664 54.840 -0.095 0.000 0.749 14 L CB -0.394 41.581 42.059 -0.140 0.000 0.893 14 L HN 0.190 nan 8.230 nan 0.000 0.432 15 A N -0.204 122.564 122.820 -0.087 0.000 1.902 15 A HA -0.166 4.154 4.320 0.001 0.000 0.217 15 A C 2.518 180.129 177.584 0.045 0.000 1.181 15 A CA 1.715 53.714 52.037 -0.064 0.000 0.623 15 A CB -0.730 18.215 19.000 -0.092 0.000 0.818 15 A HN 0.412 nan 8.150 nan 0.000 0.443 16 A N -0.197 122.640 122.820 0.027 0.000 1.902 16 A HA -0.167 4.153 4.320 0.001 0.000 0.217 16 A C 2.254 179.890 177.584 0.086 0.000 1.181 16 A CA 1.644 53.715 52.037 0.056 0.000 0.623 16 A CB -0.450 18.566 19.000 0.026 0.000 0.818 16 A HN 0.549 nan 8.150 nan 0.000 0.443 17 R N -1.979 118.560 120.500 0.065 0.000 2.075 17 R HA -0.070 4.271 4.340 0.001 0.000 0.232 17 R C 2.006 178.383 176.300 0.128 0.000 1.126 17 R CA 1.490 57.631 56.100 0.068 0.000 0.963 17 R CB -0.527 29.786 30.300 0.022 0.000 0.858 17 R HN 0.578 nan 8.270 nan 0.000 0.435 18 F N 2.186 122.118 119.950 -0.030 0.000 2.069 18 F HA -0.165 4.363 4.527 0.001 0.000 0.298 18 F C 1.131 177.010 175.800 0.133 0.000 1.113 18 F CA 1.333 59.339 58.000 0.010 0.000 1.214 18 F CB -0.044 38.899 39.000 -0.095 0.000 0.978 18 F HN -0.110 nan 8.300 nan 0.000 0.474 22 L N 3.633 124.905 121.223 0.083 0.000 1.994 22 L HA -0.015 4.326 4.340 0.001 0.000 0.208 22 L C 1.543 178.330 176.870 -0.138 0.000 1.071 22 L CA 2.329 57.088 54.840 -0.134 0.000 0.745 22 L CB -0.664 41.197 42.059 -0.330 0.000 0.892 22 L HN 0.190 nan 8.230 nan 0.000 0.431 23 D N -0.369 120.023 120.400 -0.013 0.000 2.144 23 D HA -0.233 4.407 4.640 0.001 0.000 0.199 23 D C 2.068 178.377 176.300 0.015 0.000 0.984 23 D CA 1.402 55.423 54.000 0.035 0.000 0.834 23 D CB -0.093 40.772 40.800 0.107 0.000 0.955 23 D HN 0.424 nan 8.370 nan 0.000 0.465 24 K N 0.806 121.227 120.400 0.035 0.000 2.418 24 K HA -0.074 4.246 4.320 0.001 0.000 0.195 24 K C -0.184 176.447 176.600 0.051 0.000 1.035 24 K CA 0.339 56.651 56.287 0.041 0.000 1.003 24 K CB 0.280 32.810 32.500 0.050 0.000 0.793 24 K HN -0.032 nan 8.250 nan 0.000 0.494 25 E N 1.410 121.650 120.200 0.066 0.000 2.416 25 E HA -0.196 4.155 4.350 0.001 0.000 0.249 25 E C -0.942 175.798 176.600 0.233 0.000 1.124 25 E CA 0.592 57.082 56.400 0.150 0.000 0.732 25 E CB -1.319 28.402 29.700 0.034 0.000 1.286 25 E HN 0.310 nan 8.360 nan 0.000 0.394 26 D N 0.864 121.372 120.400 0.180 0.000 2.485 26 D HA 0.173 4.813 4.640 0.001 0.000 0.221 26 D C 0.705 176.887 176.300 -0.196 0.000 1.112 26 D CA -0.209 53.804 54.000 0.021 0.000 0.911 26 D CB 1.347 42.164 40.800 0.028 0.000 1.019 26 D HN 0.039 nan 8.370 nan 0.000 0.516 27 V N 4.305 123.950 119.914 -0.449 0.000 2.332 27 V HA -0.195 3.925 4.120 0.001 0.000 0.248 27 V C 1.802 177.644 176.094 -0.419 0.000 1.055 27 V CA 1.791 63.509 62.300 -0.970 0.000 1.038 27 V CB -0.016 31.350 31.823 -0.762 0.000 0.651 27 V HN 0.455 nan 8.190 nan 0.000 0.450 28 E N 0.165 120.249 120.200 -0.192 0.000 2.072 28 E HA -0.161 4.190 4.350 0.001 0.000 0.191 28 E C 2.076 178.649 176.600 -0.045 0.000 0.985 28 E CA 1.310 57.658 56.400 -0.086 0.000 0.801 28 E CB -0.647 29.028 29.700 -0.042 0.000 0.750 28 E HN 0.631 nan 8.360 nan 0.000 0.452 29 N N 0.436 119.114 118.700 -0.037 0.000 2.244 29 N HA -0.154 4.586 4.740 0.001 0.000 0.183 29 N C 1.797 177.317 175.510 0.017 0.000 1.016 29 N CA 0.636 53.685 53.050 -0.001 0.000 0.866 29 N CB -0.342 38.151 38.487 0.009 0.000 0.980 29 N HN 0.255 nan 8.380 nan 0.000 0.430 30 Y N 1.811 122.014 120.300 -0.163 0.000 2.114 30 Y HA -0.083 4.467 4.550 0.001 0.000 0.284 30 Y C 2.219 178.123 175.900 0.007 0.000 1.143 30 Y CA 1.399 59.401 58.100 -0.163 0.000 1.135 30 Y CB -0.480 37.745 38.460 -0.392 0.000 0.980 30 Y HN -0.069 nan 8.280 nan 0.000 0.499 31 L N -0.037 121.211 121.223 0.043 0.000 2.131 31 L HA -0.186 4.154 4.340 0.001 0.000 0.210 31 L C 2.688 179.638 176.870 0.132 0.000 1.092 31 L CA 1.018 55.911 54.840 0.089 0.000 0.759 31 L CB -0.890 41.193 42.059 0.040 0.000 0.903 31 L HN 0.377 nan 8.230 nan 0.000 0.435 32 A N -0.009 122.858 122.820 0.079 0.000 2.121 32 A HA -0.166 4.155 4.320 0.001 0.000 0.218 32 A C 2.371 180.031 177.584 0.127 0.000 1.154 32 A CA 1.747 53.852 52.037 0.112 0.000 0.679 32 A CB -0.779 18.262 19.000 0.068 0.000 0.795 32 A HN 0.532 nan 8.150 nan 0.000 0.458 33 T N -3.360 111.213 114.554 0.031 0.000 2.995 33 T HA 0.097 4.448 4.350 0.001 0.000 0.269 33 T C 0.336 174.994 174.700 -0.071 0.000 1.091 33 T CA 0.305 62.356 62.100 -0.082 0.000 1.128 33 T CB -0.485 68.256 68.868 -0.212 0.000 0.891 33 T HN 0.137 nan 8.240 nan 0.000 0.492 34 F N 1.935 121.949 119.950 0.107 0.000 2.404 34 F HA 0.690 5.218 4.527 0.001 0.000 0.339 34 F C 0.901 176.773 175.800 0.121 0.000 1.105 34 F CA -1.314 56.751 58.000 0.109 0.000 1.087 34 F CB 0.890 39.901 39.000 0.018 0.000 1.143 34 F HN 0.164 nan 8.300 nan 0.000 0.491 35 A N 1.848 124.817 122.820 0.248 0.000 2.386 35 A HA 0.233 4.553 4.320 0.001 0.000 0.246 35 A C 1.277 178.864 177.584 0.006 0.000 1.089 35 A CA -0.046 51.950 52.037 -0.069 0.000 0.790 35 A CB -0.010 18.939 19.000 -0.085 0.000 1.042 35 A HN 0.844 nan 8.150 nan 0.000 0.497 36 S N 0.355 116.004 115.700 -0.085 0.000 2.400 36 S HA -0.148 4.323 4.470 0.001 0.000 0.232 36 S C 1.238 175.826 174.600 -0.020 0.000 1.025 36 S CA 1.614 59.787 58.200 -0.045 0.000 0.993 36 S CB -0.343 62.816 63.200 -0.069 0.000 0.808 36 S HN 0.896 nan 8.310 nan 0.000 0.478 37 D N 1.109 121.501 120.400 -0.012 0.000 2.328 37 D HA 0.140 4.780 4.640 0.001 0.000 0.226 37 D C 0.808 177.135 176.300 0.044 0.000 1.066 37 D CA -0.059 53.945 54.000 0.007 0.000 0.861 37 D CB -0.717 40.084 40.800 0.001 0.000 0.912 37 D HN 0.248 nan 8.370 nan 0.000 0.521 38 G N -0.202 108.651 108.800 0.088 0.000 2.594 38 G HA2 0.470 4.430 3.960 0.001 0.000 0.243 38 G HA3 0.470 4.430 3.960 0.001 0.000 0.243 38 G C -0.533 174.404 174.900 0.062 0.000 1.229 38 G CA 0.042 45.263 45.100 0.201 0.000 0.843 38 G HN 0.445 nan 8.290 nan 0.000 0.578 39 A N 0.267 123.179 122.820 0.154 0.000 2.549 39 A HA 0.662 4.982 4.320 0.001 0.000 0.297 39 A C -1.473 176.238 177.584 0.212 0.000 1.061 39 A CA -0.573 51.508 52.037 0.074 0.000 0.690 39 A CB 2.043 21.094 19.000 0.085 0.000 1.287 39 A HN 1.235 nan 8.150 nan 0.000 0.402 40 L N 0.878 122.204 121.223 0.172 0.000 2.356 40 L HA 0.694 5.034 4.340 0.001 0.000 0.277 40 L C -0.371 176.698 176.870 0.332 0.000 0.996 40 L CA 0.024 55.065 54.840 0.335 0.000 0.822 40 L CB 1.811 44.134 42.059 0.440 0.000 1.256 40 L HN 0.824 nan 8.230 nan 0.000 0.413 41 Q N 3.164 123.115 119.800 0.253 0.000 2.356 41 Q HA 0.785 5.126 4.340 0.001 0.000 0.270 41 Q C -1.028 174.820 176.000 -0.253 0.000 1.058 41 Q CA -0.384 55.449 55.803 0.050 0.000 0.802 41 Q CB 2.148 30.883 28.738 -0.005 0.000 1.303 41 Q HN 0.943 nan 8.270 nan 0.000 0.444 42 G N 0.897 109.101 108.800 -0.992 0.000 2.731 42 G HA2 0.225 4.185 3.960 0.001 0.000 0.309 42 G HA3 0.225 4.185 3.960 0.001 0.000 0.309 42 G C -0.224 173.858 174.900 -1.364 0.000 1.273 42 G CA -0.275 43.847 45.100 -1.629 0.000 0.798 42 G HN 0.707 nan 8.290 nan 0.000 0.509 43 F N -0.564 118.772 119.950 -1.025 0.000 2.202 43 F HA -0.030 4.498 4.527 0.001 0.000 0.301 43 F C 2.066 177.730 175.800 -0.226 0.000 1.082 43 F CA 1.633 59.383 58.000 -0.417 0.000 1.313 43 F CB -0.687 38.196 39.000 -0.194 0.000 1.024 43 F HN 0.489 nan 8.300 nan 0.000 0.495 44 W N 1.222 122.216 121.300 -0.510 0.000 2.699 44 W HA 0.561 5.221 4.660 0.001 0.000 0.249 44 W C 1.014 177.474 176.519 -0.097 0.000 1.280 44 W CA 0.141 57.303 57.345 -0.305 0.000 1.345 44 W CB -0.980 28.189 29.460 -0.486 0.000 1.128 44 W HN 0.517 nan 8.180 nan 0.000 0.642 45 G N 1.235 109.916 108.800 -0.198 0.000 2.408 45 G HA2 -0.100 3.860 3.960 0.001 0.000 0.204 45 G HA3 -0.100 3.860 3.960 0.001 0.000 0.204 45 G C -1.207 173.702 174.900 0.015 0.000 1.186 45 G CA -0.408 44.675 45.100 -0.028 0.000 1.139 45 G HN 0.623 nan 8.290 nan 0.000 0.563 46 I N 0.512 121.164 120.570 0.137 0.000 2.722 46 I HA 0.726 4.896 4.170 0.001 0.000 0.295 46 I C -0.377 175.832 176.117 0.154 0.000 1.161 46 I CA -0.595 60.797 61.300 0.152 0.000 1.032 46 I CB 1.874 39.917 38.000 0.072 0.000 1.244 46 I HN 1.631 nan 8.210 nan 0.000 0.421 47 A N 7.018 129.928 122.820 0.150 0.000 2.343 47 A HA 0.749 5.069 4.320 0.001 0.000 0.316 47 A C -1.278 176.318 177.584 0.020 0.000 1.104 47 A CA -0.637 51.443 52.037 0.071 0.000 0.768 47 A CB 1.128 20.159 19.000 0.051 0.000 1.213 47 A HN 0.647 nan 8.150 nan 0.000 0.456 48 K N 1.437 121.837 120.400 -0.001 0.000 2.324 48 K HA 0.688 5.009 4.320 0.001 0.000 0.253 48 K C 0.056 176.632 176.600 -0.040 0.000 0.932 48 K CA -0.078 56.198 56.287 -0.018 0.000 0.799 48 K CB 2.163 34.667 32.500 0.007 0.000 1.154 48 K HN 1.784 nan 8.250 nan 0.000 0.425 49 G N 1.879 110.641 108.800 -0.063 0.000 2.733 49 G HA2 -0.240 3.721 3.960 0.001 0.000 0.686 49 G HA3 -0.240 3.721 3.960 0.001 0.000 0.686 49 G C 0.161 175.009 174.900 -0.087 0.000 1.373 49 G CA -0.613 44.451 45.100 -0.059 0.000 0.838 49 G HN 0.676 nan 8.290 nan 0.000 0.588 50 K N 0.050 120.411 120.400 -0.066 0.000 2.211 50 K HA -0.069 4.252 4.320 0.001 0.000 0.203 50 K C 2.274 178.850 176.600 -0.040 0.000 1.050 50 K CA 1.519 57.767 56.287 -0.064 0.000 0.945 50 K CB 0.047 32.527 32.500 -0.033 0.000 0.732 50 K HN 0.661 nan 8.250 nan 0.000 0.451 51 E N 1.587 121.772 120.200 -0.025 0.000 2.031 51 E HA -0.219 4.131 4.350 0.001 0.000 0.193 51 E C 1.635 178.232 176.600 -0.004 0.000 0.994 51 E CA 1.350 57.745 56.400 -0.008 0.000 0.800 51 E CB 0.170 29.867 29.700 -0.005 0.000 0.752 51 E HN 0.278 nan 8.360 nan 0.000 0.447 52 E N 0.338 120.529 120.200 -0.015 0.000 2.077 52 E HA -0.185 4.165 4.350 0.001 0.000 0.193 52 E C 2.345 178.933 176.600 -0.021 0.000 0.989 52 E CA 0.988 57.381 56.400 -0.010 0.000 0.800 52 E CB -0.087 29.608 29.700 -0.008 0.000 0.746 52 E HN 0.332 nan 8.360 nan 0.000 0.452 53 L N 0.631 121.816 121.223 -0.064 0.000 2.046 53 L HA -0.202 4.138 4.340 0.001 0.000 0.208 53 L C 2.777 179.657 176.870 0.017 0.000 1.077 53 L CA 1.182 55.977 54.840 -0.075 0.000 0.747 53 L CB -0.383 41.515 42.059 -0.267 0.000 0.896 53 L HN 0.084 nan 8.230 nan 0.000 0.432 54 R N 0.075 120.577 120.500 0.004 0.000 2.066 54 R HA -0.186 4.155 4.340 0.001 0.000 0.232 54 R C 2.306 178.662 176.300 0.093 0.000 1.131 54 R CA 1.615 57.722 56.100 0.011 0.000 0.955 54 R CB -0.129 30.193 30.300 0.037 0.000 0.851 54 R HN 0.431 nan 8.270 nan 0.000 0.432 55 Q N -0.840 119.022 119.800 0.103 0.000 2.124 55 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 55 Q C 2.072 178.115 176.000 0.070 0.000 0.977 55 Q CA 1.411 57.298 55.803 0.140 0.000 0.850 55 Q CB -0.170 28.609 28.738 0.069 0.000 0.901 55 Q HN 0.557 nan 8.270 nan 0.000 0.429 56 G N 0.335 109.130 108.800 -0.009 0.000 2.432 56 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 56 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 56 G C 1.154 175.923 174.900 -0.219 0.000 1.135 56 G CA 0.306 45.342 45.100 -0.108 0.000 0.767 56 G HN 0.319 nan 8.290 nan 0.000 0.550 57 F N 0.777 120.467 119.950 -0.434 0.000 2.091 57 F HA -0.144 4.383 4.527 0.001 0.000 0.299 57 F C 2.445 177.826 175.800 -0.698 0.000 1.103 57 F CA 1.513 59.047 58.000 -0.777 0.000 1.228 57 F CB -0.172 38.215 39.000 -1.022 0.000 0.984 57 F HN 0.196 nan 8.300 nan 0.000 0.477 58 Y N 0.502 120.694 120.300 -0.180 0.000 2.200 58 Y HA 0.114 4.664 4.550 0.001 0.000 0.290 58 Y C 2.042 177.775 175.900 -0.279 0.000 1.137 58 Y CA 0.248 58.214 58.100 -0.223 0.000 1.163 58 Y CB -1.542 36.873 38.460 -0.076 0.000 0.988 58 Y HN 0.120 nan 8.280 nan 0.000 0.518 62 D N 0.112 120.351 120.400 -0.267 0.000 2.219 62 D HA -0.065 4.575 4.640 0.001 0.000 0.205 62 D C 1.681 177.920 176.300 -0.102 0.000 0.970 62 D CA 1.751 55.667 54.000 -0.140 0.000 0.851 62 D CB 0.210 40.960 40.800 -0.083 0.000 0.943 62 D HN 0.281 nan 8.370 nan 0.000 0.488 63 T N -1.074 113.396 114.554 -0.140 0.000 3.042 63 T HA 0.085 4.436 4.350 0.001 0.000 0.245 63 T C 1.131 175.919 174.700 0.147 0.000 1.029 63 T CA 0.338 62.461 62.100 0.039 0.000 1.120 63 T CB 0.349 69.330 68.868 0.189 0.000 0.917 63 T HN 0.293 nan 8.240 nan 0.000 0.467 64 F N -1.302 118.654 119.950 0.010 0.000 2.959 64 F HA 0.686 5.213 4.527 0.001 0.000 0.393 64 F C 1.430 177.259 175.800 0.049 0.000 0.957 64 F CA -0.303 57.725 58.000 0.047 0.000 1.049 64 F CB -0.123 38.949 39.000 0.121 0.000 1.189 64 F HN -0.012 nan 8.300 nan 0.000 0.563 65 A N 1.110 123.693 122.820 -0.395 0.000 2.238 65 A HA 0.275 4.595 4.320 0.001 0.000 0.210 65 A C 1.244 178.800 177.584 -0.048 0.000 1.179 65 A CA -0.124 51.841 52.037 -0.120 0.000 0.827 65 A CB -0.351 18.395 19.000 -0.423 0.000 0.856 65 A HN 0.326 nan 8.150 nan 0.000 0.488 66 R N -0.312 120.111 120.500 -0.129 0.000 2.490 66 R HA 0.388 4.729 4.340 0.001 0.000 0.280 66 R C 0.935 177.220 176.300 -0.026 0.000 1.077 66 R CA 0.920 56.962 56.100 -0.097 0.000 1.065 66 R CB 0.098 30.328 30.300 -0.116 0.000 1.003 66 R HN 0.703 nan 8.270 nan 0.000 0.470 67 G N 2.544 111.334 108.800 -0.017 0.000 2.149 67 G HA2 -0.201 3.760 3.960 0.001 0.000 0.235 67 G HA3 -0.201 3.760 3.960 0.001 0.000 0.235 67 G C -0.586 174.314 174.900 0.000 0.000 1.018 67 G CA 0.145 45.242 45.100 -0.005 0.000 0.728 67 G HN 0.497 nan 8.290 nan 0.000 0.508 68 K N -0.871 119.536 120.400 0.011 0.000 2.378 68 K HA 0.730 5.051 4.320 0.001 0.000 0.244 68 K C -0.060 176.541 176.600 0.000 0.000 1.039 68 K CA -1.074 55.194 56.287 -0.032 0.000 0.863 68 K CB 0.995 33.403 32.500 -0.152 0.000 1.326 68 K HN 0.081 nan 8.250 nan 0.000 0.460 69 R N 1.423 121.894 120.500 -0.048 0.000 2.360 69 R HA 0.301 4.641 4.340 0.001 0.000 0.318 69 R C -0.792 175.483 176.300 -0.042 0.000 0.950 69 R CA -0.660 55.447 56.100 0.012 0.000 0.837 69 R CB 0.467 30.778 30.300 0.018 0.000 1.165 69 R HN 0.574 nan 8.270 nan 0.000 0.458 70 H N 1.070 120.187 119.070 0.079 0.000 2.640 70 H HA 0.280 4.837 4.556 0.001 0.000 0.297 70 H C -0.252 175.136 175.328 0.101 0.000 1.073 70 H CA 0.053 56.166 56.048 0.108 0.000 1.305 70 H CB 0.697 30.550 29.762 0.153 0.000 1.404 70 H HN 0.482 nan 8.280 nan 0.000 0.459 71 C N 2.584 121.982 119.300 0.162 0.000 2.329 71 C HA 0.507 4.968 4.460 0.001 0.000 0.329 71 C C 0.625 175.688 174.990 0.122 0.000 1.275 71 C CA -0.778 58.312 59.018 0.121 0.000 1.726 71 C CB 0.767 28.555 27.740 0.081 0.000 2.291 71 C HN 0.794 nan 8.230 nan 0.000 0.514 72 S N 2.268 118.027 115.700 0.098 0.000 2.508 72 S HA 0.806 5.277 4.470 0.001 0.000 0.284 72 S C -0.100 174.537 174.600 0.062 0.000 1.192 72 S CA -0.213 58.032 58.200 0.076 0.000 1.070 72 S CB 0.544 63.769 63.200 0.042 0.000 1.004 72 S HN 1.101 nan 8.310 nan 0.000 0.493 73 S N 3.206 118.949 115.700 0.071 0.000 2.656 73 S HA 0.568 5.038 4.470 0.001 0.000 0.273 73 S C -0.764 173.828 174.600 -0.014 0.000 1.168 73 S CA -0.908 57.318 58.200 0.044 0.000 0.817 73 S CB 0.705 63.955 63.200 0.084 0.000 1.146 73 S HN 0.748 nan 8.310 nan 0.000 0.475 74 N N -0.263 118.397 118.700 -0.066 0.000 2.735 74 N HA -0.117 4.623 4.740 0.001 0.000 0.248 74 N C -0.065 175.354 175.510 -0.152 0.000 1.083 74 N CA 0.912 53.867 53.050 -0.157 0.000 0.703 74 N CB -1.755 36.508 38.487 -0.374 0.000 1.005 74 N HN 1.219 nan 8.380 nan 0.000 0.550 75 A N 0.265 123.022 122.820 -0.104 0.000 2.492 75 A HA 0.503 4.823 4.320 0.001 0.000 0.254 75 A C 0.580 178.105 177.584 -0.099 0.000 1.091 75 A CA 0.175 52.149 52.037 -0.105 0.000 0.768 75 A CB 0.284 19.225 19.000 -0.099 0.000 1.028 75 A HN 0.351 nan 8.150 nan 0.000 0.498 76 I N 3.461 123.975 120.570 -0.093 0.000 2.447 76 I HA 0.372 4.543 4.170 0.001 0.000 0.287 76 I C -0.771 175.298 176.117 -0.080 0.000 1.023 76 I CA -0.171 61.085 61.300 -0.074 0.000 1.083 76 I CB 1.635 39.606 38.000 -0.050 0.000 1.245 76 I HN 0.491 nan 8.210 nan 0.000 0.434 77 I N 6.062 126.578 120.570 -0.089 0.000 2.465 77 I HA 0.383 4.554 4.170 0.001 0.000 0.291 77 I C -0.823 175.244 176.117 -0.082 0.000 1.014 77 I CA -0.595 60.638 61.300 -0.111 0.000 1.093 77 I CB 1.964 39.864 38.000 -0.167 0.000 1.267 77 I HN 0.492 nan 8.210 nan 0.000 0.431 78 Q N 3.853 123.612 119.800 -0.067 0.000 2.375 78 Q HA 0.909 5.249 4.340 0.001 0.000 0.271 78 Q C -0.180 175.804 176.000 -0.027 0.000 1.074 78 Q CA -0.710 55.072 55.803 -0.034 0.000 0.808 78 Q CB 2.730 31.461 28.738 -0.012 0.000 1.327 78 Q HN 0.875 nan 8.270 nan 0.000 0.441 79 G N 1.038 109.840 108.800 0.003 0.000 2.333 79 G HA2 0.334 4.294 3.960 0.001 0.000 0.288 79 G HA3 0.334 4.294 3.960 0.001 0.000 0.288 79 G C -1.634 173.316 174.900 0.084 0.000 1.286 79 G CA -0.415 44.710 45.100 0.041 0.000 0.865 79 G HN 0.695 nan 8.290 nan 0.000 0.506 80 N N -1.942 116.842 118.700 0.141 0.000 3.100 80 N HA 0.415 5.155 4.740 0.001 0.000 0.344 80 N C 1.307 176.991 175.510 0.290 0.000 1.413 80 N CA -0.172 53.003 53.050 0.209 0.000 0.752 80 N CB -0.115 38.514 38.487 0.237 0.000 1.519 80 N HN 0.934 nan 8.380 nan 0.000 0.620 81 Y N -0.654 119.733 120.300 0.145 0.000 2.315 81 Y HA 0.022 4.573 4.550 0.001 0.000 0.288 81 Y C 0.670 176.673 175.900 0.172 0.000 1.154 81 Y CA 1.899 60.099 58.100 0.167 0.000 1.229 81 Y CB -0.633 37.875 38.460 0.080 0.000 0.980 81 Y HN 0.592 nan 8.280 nan 0.000 0.540 82 D N -1.476 118.530 120.400 -0.657 0.000 2.520 82 D HA 0.128 4.769 4.640 0.001 0.000 0.223 82 D C -0.715 175.442 176.300 -0.238 0.000 1.186 82 D CA 0.142 53.729 54.000 -0.689 0.000 0.821 82 D CB 0.007 40.212 40.800 -0.993 0.000 1.072 82 D HN 0.263 nan 8.370 nan 0.000 0.518 83 E N -0.532 119.717 120.200 0.080 0.000 2.292 83 E HA 0.785 5.135 4.350 0.001 0.000 0.272 83 E C -1.038 175.699 176.600 0.228 0.000 0.881 83 E CA -0.755 55.753 56.400 0.180 0.000 0.754 83 E CB 2.138 31.875 29.700 0.061 0.000 1.201 83 E HN 0.478 nan 8.360 nan 0.000 0.425 84 A N 1.152 124.087 122.820 0.191 0.000 2.602 84 A HA 0.926 5.246 4.320 0.001 0.000 0.290 84 A C -0.176 177.407 177.584 -0.002 0.000 1.114 84 A CA -0.454 51.602 52.037 0.033 0.000 0.683 84 A CB 1.859 20.768 19.000 -0.150 0.000 1.281 84 A HN 0.782 nan 8.150 nan 0.000 0.416 88 S N 0.338 115.865 115.700 -0.288 0.000 2.643 88 S HA 0.727 5.197 4.470 0.001 0.000 0.270 88 S C -1.469 173.135 174.600 0.008 0.000 1.166 88 S CA -0.915 57.195 58.200 -0.149 0.000 0.815 88 S CB 0.923 64.049 63.200 -0.123 0.000 1.139 88 S HN 0.290 nan 8.310 nan 0.000 0.472 89 Y N 0.005 120.278 120.300 -0.045 0.000 2.457 89 Y HA 0.817 5.367 4.550 0.001 0.000 0.333 89 Y C -0.384 175.523 175.900 0.011 0.000 1.119 89 Y CA -1.772 56.335 58.100 0.011 0.000 1.143 89 Y CB 1.631 40.129 38.460 0.063 0.000 1.230 89 Y HN 0.741 nan 8.280 nan 0.000 0.469 90 L N 2.880 124.204 121.223 0.167 0.000 2.376 90 L HA 0.683 5.023 4.340 0.001 0.000 0.275 90 L C -0.425 176.506 176.870 0.102 0.000 0.987 90 L CA -0.325 54.599 54.840 0.139 0.000 0.828 90 L CB 1.525 43.679 42.059 0.158 0.000 1.249 90 L HN 0.721 nan 8.230 nan 0.000 0.409 91 T N 1.999 116.612 114.554 0.097 0.000 2.863 91 T HA 0.849 5.199 4.350 0.001 0.000 0.285 91 T C -0.790 173.926 174.700 0.027 0.000 1.009 91 T CA -0.766 61.363 62.100 0.048 0.000 0.989 91 T CB 1.700 70.592 68.868 0.040 0.000 1.004 91 T HN 0.340 nan 8.240 nan 0.000 0.455 92 V N 2.728 122.627 119.914 -0.024 0.000 2.577 92 V HA 0.755 4.875 4.120 0.001 0.000 0.303 92 V C 0.030 176.068 176.094 -0.094 0.000 1.042 92 V CA -0.877 61.343 62.300 -0.133 0.000 0.872 92 V CB 1.326 33.025 31.823 -0.207 0.000 0.998 92 V HN 1.106 nan 8.190 nan 0.000 0.423 93 V N 1.257 121.112 119.914 -0.098 0.000 3.001 93 V HA 0.742 4.862 4.120 0.001 0.000 0.314 93 V C -0.489 175.572 176.094 -0.056 0.000 1.099 93 V CA -0.975 61.292 62.300 -0.054 0.000 0.989 93 V CB 2.341 34.148 31.823 -0.027 0.000 1.040 93 V HN 0.694 nan 8.190 nan 0.000 0.434 94 N N 1.836 120.517 118.700 -0.031 0.000 2.514 94 N HA 0.396 5.136 4.740 0.001 0.000 0.277 94 N C 0.849 176.351 175.510 -0.013 0.000 1.126 94 N CA -0.284 52.753 53.050 -0.021 0.000 0.978 94 N CB 1.426 39.907 38.487 -0.011 0.000 1.106 94 N HN 0.652 nan 8.380 nan 0.000 0.461 95 R N 1.453 121.947 120.500 -0.009 0.000 2.119 95 R HA -0.013 4.328 4.340 0.001 0.000 0.222 95 R C 0.619 176.920 176.300 0.000 0.000 1.088 95 R CA 1.007 57.106 56.100 -0.001 0.000 0.984 95 R CB 0.219 30.521 30.300 0.003 0.000 0.884 95 R HN 0.636 nan 8.270 nan 0.000 0.447 96 E N 0.280 120.480 120.200 -0.001 0.000 2.452 96 E HA -0.024 4.327 4.350 0.001 0.000 0.197 96 E C -0.501 176.099 176.600 0.000 0.000 1.022 96 E CA 0.290 56.690 56.400 0.000 0.000 0.890 96 E CB 0.406 30.107 29.700 0.000 0.000 0.918 96 E HN 0.416 nan 8.360 nan 0.000 0.496 97 D N -1.623 118.777 120.400 -0.001 0.000 2.652 97 D HA 0.160 4.800 4.640 0.001 0.000 0.285 97 D C -0.093 176.206 176.300 -0.001 0.000 1.173 97 D CA -0.767 53.233 54.000 -0.000 0.000 0.981 97 D CB 0.493 41.293 40.800 -0.000 0.000 1.440 97 D HN -0.161 nan 8.370 nan 0.000 0.485 98 L N -0.092 121.130 121.223 -0.001 0.000 2.688 98 L HA 0.297 4.637 4.340 0.001 0.000 0.234 98 L C -0.002 176.866 176.870 -0.003 0.000 1.192 98 L CA -0.291 54.548 54.840 -0.001 0.000 0.984 98 L CB -0.907 41.152 42.059 -0.000 0.000 1.232 98 L HN 0.209 nan 8.230 nan 0.000 0.465 99 N N 0.853 119.551 118.700 -0.004 0.000 2.495 99 N HA 0.336 5.077 4.740 0.001 0.000 0.280 99 N C 0.116 175.621 175.510 -0.009 0.000 1.168 99 N CA -0.410 52.636 53.050 -0.006 0.000 0.978 99 N CB 0.986 39.470 38.487 -0.004 0.000 1.191 99 N HN 0.102 nan 8.380 nan 0.000 0.497 100 R N 0.111 120.605 120.500 -0.010 0.000 2.577 100 R HA 0.482 4.823 4.340 0.001 0.000 0.269 100 R C 0.455 176.746 176.300 -0.015 0.000 1.084 100 R CA -0.372 55.719 56.100 -0.015 0.000 1.163 100 R CB 0.531 30.822 30.300 -0.014 0.000 1.100 100 R HN 0.660 nan 8.270 nan 0.000 0.547 101 A N 0.212 123.020 122.820 -0.021 0.000 2.138 101 A HA 0.417 4.737 4.320 0.001 0.000 0.203 101 A C 0.567 178.151 177.584 -0.000 0.000 1.286 101 A CA 0.690 52.721 52.037 -0.010 0.000 0.929 101 A CB 0.836 19.822 19.000 -0.022 0.000 0.975 101 A HN 0.810 nan 8.150 nan 0.000 0.480 102 G N -1.363 107.433 108.800 -0.007 0.000 2.324 102 G HA2 0.536 4.496 3.960 0.001 0.000 0.293 102 G HA3 0.536 4.496 3.960 0.001 0.000 0.293 102 G C -0.798 174.107 174.900 0.007 0.000 1.297 102 G CA 0.287 45.389 45.100 0.002 0.000 0.853 102 G HN 1.408 nan 8.290 nan 0.000 0.535 103 S N -1.569 114.137 115.700 0.011 0.000 2.615 103 S HA 1.048 5.518 4.470 0.001 0.000 0.269 103 S C -0.476 174.136 174.600 0.020 0.000 1.161 103 S CA 0.320 58.520 58.200 0.001 0.000 0.817 103 S CB 1.542 64.705 63.200 -0.063 0.000 1.131 103 S HN 2.703 nan 8.310 nan 0.000 0.467 104 A N 0.442 123.270 122.820 0.013 0.000 2.601 104 A HA 0.743 5.063 4.320 0.001 0.000 0.291 104 A C -1.849 175.777 177.584 0.070 0.000 1.075 104 A CA -0.730 51.342 52.037 0.058 0.000 0.671 104 A CB 0.868 19.943 19.000 0.125 0.000 1.277 104 A HN 1.467 nan 8.150 nan 0.000 0.417 105 F N 1.544 121.497 119.950 0.006 0.000 2.408 105 F HA 0.664 5.192 4.527 0.001 0.000 0.344 105 F C -0.613 175.241 175.800 0.090 0.000 1.112 105 F CA -0.463 57.598 58.000 0.101 0.000 1.096 105 F CB 1.490 40.548 39.000 0.097 0.000 1.129 105 F HN 0.366 nan 8.300 nan 0.000 0.486 106 V N 6.209 125.666 119.914 -0.762 0.000 2.540 106 V HA 0.405 4.525 4.120 0.001 0.000 0.302 106 V C -0.756 174.881 176.094 -0.762 0.000 1.035 106 V CA -1.073 60.897 62.300 -0.551 0.000 0.873 106 V CB 1.711 33.367 31.823 -0.280 0.000 0.992 106 V HN 0.726 nan 8.190 nan 0.000 0.428 107 K N 3.036 123.180 120.400 -0.426 0.000 2.413 107 K HA 0.521 4.842 4.320 0.001 0.000 0.257 107 K C -1.476 175.038 176.600 -0.143 0.000 0.946 107 K CA -0.545 55.598 56.287 -0.239 0.000 0.823 107 K CB 1.289 33.764 32.500 -0.043 0.000 1.109 107 K HN 0.711 nan 8.250 nan 0.000 0.427 108 D N 3.615 123.933 120.400 -0.137 0.000 2.362 108 D HA 0.201 4.842 4.640 0.001 0.000 0.247 108 D C -0.828 175.436 176.300 -0.061 0.000 1.050 108 D CA -0.406 53.528 54.000 -0.111 0.000 0.839 108 D CB 2.139 42.841 40.800 -0.164 0.000 1.283 108 D HN 0.467 nan 8.370 nan 0.000 0.477 109 Q N 0.852 120.640 119.800 -0.019 0.000 2.307 109 Q HA 0.541 4.882 4.340 0.001 0.000 0.262 109 Q C -0.408 175.618 176.000 0.043 0.000 0.961 109 Q CA -0.840 54.974 55.803 0.017 0.000 0.882 109 Q CB 2.401 31.161 28.738 0.037 0.000 1.264 109 Q HN 0.364 nan 8.270 nan 0.000 0.446 110 V N -0.197 119.766 119.914 0.082 0.000 3.001 110 V HA 0.771 4.891 4.120 0.001 0.000 0.314 110 V C -0.863 175.421 176.094 0.318 0.000 1.099 110 V CA -1.069 61.340 62.300 0.181 0.000 0.989 110 V CB 2.358 34.272 31.823 0.151 0.000 1.040 110 V HN 0.641 nan 8.190 nan 0.000 0.434 111 R N 1.277 121.983 120.500 0.344 0.000 2.725 111 R HA 0.525 4.865 4.340 0.001 0.000 0.277 111 R C -1.269 174.965 176.300 -0.111 0.000 0.987 111 R CA -0.780 55.409 56.100 0.149 0.000 0.901 111 R CB 2.458 32.785 30.300 0.046 0.000 1.207 111 R HN 0.938 nan 8.270 nan 0.000 0.463 112 K N 2.867 122.829 120.400 -0.730 0.000 2.253 112 K HA 0.446 4.767 4.320 0.001 0.000 0.277 112 K C -0.663 175.667 176.600 -0.448 0.000 1.053 112 K CA -0.280 55.385 56.287 -1.036 0.000 0.892 112 K CB 0.528 31.961 32.500 -1.779 0.000 1.102 112 K HN 0.468 nan 8.250 nan 0.000 0.469 113 I N 4.403 124.866 120.570 -0.179 0.000 2.418 113 I HA 0.152 4.322 4.170 0.001 0.000 0.287 113 I C -0.234 175.867 176.117 -0.028 0.000 1.008 113 I CA -0.808 60.446 61.300 -0.077 0.000 1.104 113 I CB 1.638 39.599 38.000 -0.066 0.000 1.264 113 I HN 0.736 nan 8.210 nan 0.000 0.438 114 N N 5.216 123.879 118.700 -0.062 0.000 2.716 114 N HA -0.213 4.527 4.740 0.001 0.000 0.250 114 N C 0.904 176.390 175.510 -0.040 0.000 1.033 114 N CA 1.385 54.414 53.050 -0.035 0.000 0.727 114 N CB -0.817 37.664 38.487 -0.010 0.000 0.950 114 N HN 1.184 nan 8.380 nan 0.000 0.541 115 G N -1.227 107.511 108.800 -0.104 0.000 2.159 115 G HA2 -0.344 3.617 3.960 0.001 0.000 0.256 115 G HA3 -0.344 3.617 3.960 0.001 0.000 0.256 115 G C -0.054 174.751 174.900 -0.158 0.000 0.977 115 G CA 0.863 45.892 45.100 -0.120 0.000 0.652 115 G HN 0.744 nan 8.290 nan 0.000 0.531 116 K N -0.665 119.619 120.400 -0.193 0.000 2.464 116 K HA 0.556 4.876 4.320 0.001 0.000 0.253 116 K C -0.833 175.530 176.600 -0.394 0.000 0.933 116 K CA -1.274 54.869 56.287 -0.239 0.000 0.801 116 K CB 1.250 33.642 32.500 -0.180 0.000 1.271 116 K HN 0.064 nan 8.250 nan 0.000 0.430 117 W N 2.687 123.814 121.300 -0.289 0.000 2.316 117 W HA 0.349 5.010 4.660 0.001 0.000 0.321 117 W C -0.575 175.635 176.519 -0.514 0.000 1.203 117 W CA 0.062 57.258 57.345 -0.248 0.000 1.214 117 W CB 0.606 29.964 29.460 -0.169 0.000 1.169 117 W HN 0.399 nan 8.180 nan 0.000 0.561 118 Y N 1.486 121.888 120.300 0.169 0.000 2.553 118 Y HA 0.460 5.011 4.550 0.001 0.000 0.347 118 Y C -0.124 175.795 175.900 0.032 0.000 1.019 118 Y CA -1.387 56.746 58.100 0.056 0.000 1.032 118 Y CB 1.166 39.640 38.460 0.023 0.000 1.284 118 Y HN -0.006 nan 8.280 nan 0.000 0.466 119 L N 3.503 124.767 121.223 0.068 0.000 2.319 119 L HA 0.158 4.499 4.340 0.001 0.000 0.280 119 L C 0.320 177.263 176.870 0.122 0.000 1.099 119 L CA -0.052 54.755 54.840 -0.055 0.000 0.828 119 L CB 0.492 42.258 42.059 -0.488 0.000 1.150 119 L HN 0.712 nan 8.230 nan 0.000 0.442 120 I N 3.205 123.854 120.570 0.131 0.000 2.947 120 I HA 0.149 4.320 4.170 0.001 0.000 0.263 120 I C 0.169 176.393 176.117 0.178 0.000 1.130 120 I CA 0.740 62.134 61.300 0.156 0.000 1.448 120 I CB 0.110 38.172 38.000 0.103 0.000 1.222 120 I HN 0.360 nan 8.210 nan 0.000 0.453 121 L N 1.144 122.447 121.223 0.133 0.000 2.476 121 L HA 0.466 4.807 4.340 0.001 0.000 0.269 121 L C -0.431 176.491 176.870 0.088 0.000 0.965 121 L CA -0.392 54.530 54.840 0.135 0.000 0.845 121 L CB 1.701 43.812 42.059 0.087 0.000 1.259 121 L HN 0.130 nan 8.230 nan 0.000 0.403 122 R N 3.835 124.413 120.500 0.132 0.000 2.393 122 R HA 0.611 4.951 4.340 0.001 0.000 0.315 122 R C -1.290 175.044 176.300 0.057 0.000 0.952 122 R CA -0.408 55.706 56.100 0.022 0.000 0.842 122 R CB 1.215 31.473 30.300 -0.069 0.000 1.163 122 R HN 0.759 nan 8.270 nan 0.000 0.450 123 Q N 4.979 124.775 119.800 -0.006 0.000 2.333 123 Q HA 0.406 4.746 4.340 0.001 0.000 0.265 123 Q C -0.768 175.215 176.000 -0.029 0.000 0.989 123 Q CA -0.520 55.281 55.803 -0.004 0.000 0.842 123 Q CB 2.442 31.183 28.738 0.004 0.000 1.262 123 Q HN 0.564 nan 8.270 nan 0.000 0.451 124 I N 1.406 121.966 120.570 -0.017 0.000 2.378 124 I HA 0.205 4.375 4.170 0.001 0.000 0.291 124 I C -0.321 175.792 176.117 -0.007 0.000 0.992 124 I CA -0.666 60.646 61.300 0.019 0.000 1.154 124 I CB 1.846 39.949 38.000 0.171 0.000 1.315 124 I HN 0.359 nan 8.210 nan 0.000 0.448 125 E N 5.514 125.759 120.200 0.075 0.000 2.173 125 E HA 0.249 4.600 4.350 0.001 0.000 0.249 125 E C -0.157 176.506 176.600 0.105 0.000 0.923 125 E CA -0.688 55.769 56.400 0.094 0.000 0.754 125 E CB 1.330 31.139 29.700 0.182 0.000 1.177 125 E HN 0.495 nan 8.360 nan 0.000 0.430 126 V N -0.782 119.190 119.914 0.097 0.000 2.715 126 V HA 0.348 4.468 4.120 0.001 0.000 0.299 126 V C 0.316 176.415 176.094 0.009 0.000 1.054 126 V CA -0.815 61.538 62.300 0.087 0.000 1.077 126 V CB 0.994 32.901 31.823 0.140 0.000 0.972 126 V HN 0.424 nan 8.190 nan 0.000 0.484 127 D N 5.527 125.921 120.400 -0.010 0.000 2.344 127 D HA 0.266 4.906 4.640 0.001 0.000 0.244 127 D C -1.502 174.754 176.300 -0.073 0.000 1.134 127 D CA -1.505 52.469 54.000 -0.042 0.000 0.930 127 D CB 1.465 42.235 40.800 -0.051 0.000 1.175 127 D HN 0.512 nan 8.370 nan 0.000 0.437 128 P HA -0.089 nan 4.420 nan 0.000 0.234 128 P C 0.974 178.219 177.300 -0.091 0.000 1.167 128 P CA 0.635 63.680 63.100 -0.092 0.000 0.763 128 P CB 0.095 31.752 31.700 -0.071 0.000 0.835 129 S N -0.755 114.901 115.700 -0.075 0.000 2.447 129 S HA -0.083 4.387 4.470 0.001 0.000 0.233 129 S C 0.989 175.544 174.600 -0.075 0.000 1.006 129 S CA -0.145 58.017 58.200 -0.064 0.000 0.957 129 S CB -1.347 61.825 63.200 -0.047 0.000 0.773 129 S HN 0.057 nan 8.310 nan 0.000 0.507 130 L N 3.705 124.865 121.223 -0.105 0.000 2.660 130 L HA 0.183 4.524 4.340 0.001 0.000 0.272 130 L C -1.648 175.146 176.870 -0.127 0.000 1.194 130 L CA -1.224 53.541 54.840 -0.126 0.000 0.945 130 L CB 0.272 42.194 42.059 -0.228 0.000 1.212 130 L HN -0.032 nan 8.230 nan 0.000 0.490 131 P HA -0.262 nan 4.420 nan 0.000 0.218 131 P C 1.544 178.805 177.300 -0.066 0.000 1.154 131 P CA 1.173 64.244 63.100 -0.049 0.000 0.872 131 P CB 0.061 31.756 31.700 -0.008 0.000 0.790 132 L N -0.961 120.210 121.223 -0.086 0.000 2.081 132 L HA -0.167 4.174 4.340 0.001 0.000 0.212 132 L C 2.094 178.870 176.870 -0.157 0.000 1.080 132 L CA 1.798 56.583 54.840 -0.091 0.000 0.754 132 L CB -1.283 40.716 42.059 -0.099 0.000 0.893 132 L HN -0.076 nan 8.230 nan 0.000 0.433 133 L N -0.961 120.105 121.223 -0.263 0.000 2.376 133 L HA -0.088 4.252 4.340 0.001 0.000 0.219 133 L C 1.440 178.230 176.870 -0.133 0.000 1.133 133 L CA -0.109 54.581 54.840 -0.249 0.000 0.816 133 L CB -0.617 41.247 42.059 -0.325 0.000 0.933 133 L HN 0.328 nan 8.230 nan 0.000 0.449 134 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 134 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 134 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 134 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481