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 2jh2_1_C DATA FIRST_RESID 8 DATA SEQUENCE VTGSVSLEAL EEVQVGENLE VGVGIDELVN AEAFAYDFTL NYDENAFEYV DATA SEQUENCE EAISDDGVFV NAKKIEDGKV RVLVSSLTGE PLPAKEVLAK VVLRAEAKAE DATA SEQUENCE GSNLSVTNSS VGDGEGLVHE IAGTEKTVNI 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.091 176.094 -0.006 0.000 1.182 8 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 8 V CB 0.000 31.763 31.823 -0.100 0.000 1.184 9 T N 0.822 115.362 114.554 -0.023 0.000 2.905 9 T HA 1.035 5.385 4.350 0.000 0.000 0.283 9 T C 0.102 174.786 174.700 -0.026 0.000 1.031 9 T CA -0.405 61.689 62.100 -0.009 0.000 1.002 9 T CB 2.520 71.384 68.868 -0.007 0.000 1.200 9 T HN 1.824 nan 8.240 nan 0.000 0.560 10 G N -0.307 108.483 108.800 -0.017 0.000 2.325 10 G HA2 0.527 4.487 3.960 0.000 0.000 0.297 10 G HA3 0.527 4.487 3.960 0.000 0.000 0.297 10 G C -1.162 173.726 174.900 -0.021 0.000 1.448 10 G CA -0.313 44.767 45.100 -0.033 0.000 0.838 10 G HN 1.580 nan 8.290 nan 0.000 0.579 11 S N -1.592 114.086 115.700 -0.038 0.000 2.570 11 S HA 0.763 5.233 4.470 0.000 0.000 0.270 11 S C -0.877 173.699 174.600 -0.041 0.000 1.149 11 S CA -0.803 57.383 58.200 -0.023 0.000 0.837 11 S CB 1.755 64.944 63.200 -0.018 0.000 1.124 11 S HN 1.271 nan 8.310 nan 0.000 0.465 12 V N 2.773 122.680 119.914 -0.012 0.000 2.546 12 V HA 0.597 4.717 4.120 0.000 0.000 0.284 12 V C 0.668 176.737 176.094 -0.041 0.000 1.050 12 V CA -0.206 62.088 62.300 -0.011 0.000 0.981 12 V CB 1.365 33.204 31.823 0.028 0.000 0.990 12 V HN 1.076 nan 8.190 nan 0.000 0.474 13 S N 5.739 121.402 115.700 -0.061 0.000 2.508 13 S HA 0.775 5.245 4.470 0.000 0.000 0.284 13 S C -0.916 173.635 174.600 -0.082 0.000 1.192 13 S CA -0.662 57.500 58.200 -0.063 0.000 1.070 13 S CB 1.393 64.557 63.200 -0.061 0.000 1.004 13 S HN 0.772 nan 8.310 nan 0.000 0.493 14 L N 2.225 123.407 121.223 -0.068 0.000 2.491 14 L HA 0.665 5.005 4.340 0.000 0.000 0.267 14 L C -1.340 175.499 176.870 -0.052 0.000 0.971 14 L CA -0.348 54.446 54.840 -0.077 0.000 0.857 14 L CB 1.636 43.652 42.059 -0.072 0.000 1.226 14 L HN 0.934 nan 8.230 nan 0.000 0.408 15 E N 4.381 124.550 120.200 -0.052 0.000 2.218 15 E HA 0.898 5.248 4.350 0.000 0.000 0.263 15 E C -1.277 175.300 176.600 -0.039 0.000 0.879 15 E CA -0.755 55.622 56.400 -0.038 0.000 0.762 15 E CB 2.060 31.741 29.700 -0.031 0.000 1.166 15 E HN 0.756 nan 8.360 nan 0.000 0.415 16 A N 3.462 126.263 122.820 -0.031 0.000 2.515 16 A HA 0.551 4.871 4.320 0.000 0.000 0.298 16 A C -0.754 176.822 177.584 -0.012 0.000 1.059 16 A CA -0.958 51.060 52.037 -0.033 0.000 0.698 16 A CB 0.931 19.898 19.000 -0.054 0.000 1.289 16 A HN 0.651 nan 8.150 nan 0.000 0.404 17 L N 0.805 122.025 121.223 -0.005 0.000 2.516 17 L HA -0.009 4.331 4.340 0.000 0.000 0.288 17 L C 1.664 178.548 176.870 0.024 0.000 1.246 17 L CA 0.350 55.196 54.840 0.009 0.000 0.844 17 L CB 0.395 42.463 42.059 0.014 0.000 1.106 17 L HN 1.025 nan 8.230 nan 0.000 0.509 18 E N 0.484 120.698 120.200 0.024 0.000 2.152 18 E HA -0.037 4.313 4.350 0.000 0.000 0.192 18 E C -0.190 176.436 176.600 0.044 0.000 0.983 18 E CA 1.055 57.474 56.400 0.031 0.000 0.818 18 E CB 0.317 30.030 29.700 0.022 0.000 0.758 18 E HN 0.499 nan 8.360 nan 0.000 0.467 19 E N -0.610 119.615 120.200 0.042 0.000 2.288 19 E HA 0.497 4.847 4.350 0.000 0.000 0.268 19 E C -1.667 174.967 176.600 0.057 0.000 0.885 19 E CA -0.682 55.745 56.400 0.046 0.000 0.767 19 E CB 2.905 32.622 29.700 0.029 0.000 1.220 19 E HN -0.153 nan 8.360 nan 0.000 0.427 20 V N 2.078 122.033 119.914 0.067 0.000 3.012 20 V HA 0.259 4.379 4.120 0.000 0.000 0.307 20 V C -1.668 174.450 176.094 0.040 0.000 1.166 20 V CA -0.564 61.779 62.300 0.072 0.000 0.974 20 V CB 2.420 34.327 31.823 0.139 0.000 1.040 20 V HN 0.665 nan 8.190 nan 0.000 0.428 21 Q N 2.800 122.617 119.800 0.028 0.000 2.297 21 Q HA 0.735 5.075 4.340 0.000 0.000 0.268 21 Q C -0.846 175.153 176.000 -0.002 0.000 1.045 21 Q CA -0.981 54.825 55.803 0.005 0.000 0.861 21 Q CB 2.189 30.929 28.738 0.004 0.000 1.344 21 Q HN 0.500 nan 8.270 nan 0.000 0.452 22 V N 1.742 121.644 119.914 -0.020 0.000 2.644 22 V HA 0.114 4.234 4.120 0.000 0.000 0.305 22 V C 1.435 177.523 176.094 -0.009 0.000 1.053 22 V CA 1.872 64.157 62.300 -0.026 0.000 1.186 22 V CB -0.142 31.662 31.823 -0.032 0.000 0.895 22 V HN 1.107 nan 8.190 nan 0.000 0.490 23 G N 3.145 111.943 108.800 -0.003 0.000 2.179 23 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 23 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 23 G C 0.045 174.951 174.900 0.010 0.000 0.977 23 G CA 0.169 45.271 45.100 0.003 0.000 0.641 23 G HN 0.663 nan 8.290 nan 0.000 0.533 24 E N 0.363 120.575 120.200 0.020 0.000 2.202 24 E HA 0.400 4.750 4.350 0.000 0.000 0.272 24 E C -0.377 176.252 176.600 0.048 0.000 0.951 24 E CA -0.933 55.483 56.400 0.026 0.000 0.813 24 E CB 1.000 30.715 29.700 0.025 0.000 1.151 24 E HN 0.153 nan 8.360 nan 0.000 0.398 25 N N 1.423 120.141 118.700 0.031 0.000 2.499 25 N HA 0.227 4.967 4.740 0.000 0.000 0.281 25 N C -0.861 174.667 175.510 0.031 0.000 1.098 25 N CA -0.431 52.635 53.050 0.027 0.000 0.979 25 N CB 0.659 39.142 38.487 -0.007 0.000 1.121 25 N HN 0.248 nan 8.380 nan 0.000 0.466 26 L N 2.098 123.335 121.223 0.022 0.000 2.305 26 L HA 0.353 4.693 4.340 0.000 0.000 0.284 26 L C -0.349 176.465 176.870 -0.093 0.000 1.013 26 L CA -0.311 54.512 54.840 -0.029 0.000 0.819 26 L CB 0.822 42.852 42.059 -0.049 0.000 1.227 26 L HN 0.436 nan 8.230 nan 0.000 0.417 27 E N 5.320 125.479 120.200 -0.067 0.000 2.014 27 E HA 0.254 4.604 4.350 0.000 0.000 0.275 27 E C -0.917 175.639 176.600 -0.073 0.000 0.997 27 E CA -0.584 55.777 56.400 -0.066 0.000 0.804 27 E CB 1.497 31.173 29.700 -0.040 0.000 1.090 27 E HN 0.390 nan 8.360 nan 0.000 0.401 28 V N 2.934 122.792 119.914 -0.092 0.000 2.339 28 V HA 0.213 4.333 4.120 0.000 0.000 0.261 28 V C 0.810 176.871 176.094 -0.055 0.000 1.058 28 V CA -0.605 61.641 62.300 -0.090 0.000 0.897 28 V CB 0.840 32.589 31.823 -0.124 0.000 1.052 28 V HN 0.710 nan 8.190 nan 0.000 0.480 29 G N 4.538 113.306 108.800 -0.054 0.000 2.394 29 G HA2 0.472 4.432 3.960 0.000 0.000 0.298 29 G HA3 0.472 4.432 3.960 0.000 0.000 0.298 29 G C -0.432 174.419 174.900 -0.083 0.000 1.087 29 G CA -0.179 44.892 45.100 -0.048 0.000 1.035 29 G HN 0.532 nan 8.290 nan 0.000 0.420 30 V N 2.363 122.207 119.914 -0.118 0.000 2.435 30 V HA 0.896 5.016 4.120 0.000 0.000 0.290 30 V C 0.800 176.821 176.094 -0.122 0.000 1.030 30 V CA 0.064 62.208 62.300 -0.261 0.000 0.881 30 V CB 1.097 32.467 31.823 -0.755 0.000 0.983 30 V HN 0.939 nan 8.190 nan 0.000 0.445 31 G N 3.272 112.034 108.800 -0.065 0.000 2.827 31 G HA2 0.721 4.681 3.960 0.000 0.000 0.296 31 G HA3 0.721 4.681 3.960 0.000 0.000 0.296 31 G C -1.498 173.364 174.900 -0.063 0.000 1.362 31 G CA -0.829 44.282 45.100 0.019 0.000 0.809 31 G HN 0.541 nan 8.290 nan 0.000 0.522 32 I N 0.725 121.180 120.570 -0.192 0.000 2.315 32 I HA 0.238 4.408 4.170 0.000 0.000 0.291 32 I C 0.744 176.769 176.117 -0.153 0.000 1.006 32 I CA -0.205 60.930 61.300 -0.274 0.000 1.265 32 I CB 1.865 39.626 38.000 -0.398 0.000 1.387 32 I HN 0.697 nan 8.210 nan 0.000 0.475 33 D N 4.443 124.772 120.400 -0.117 0.000 2.107 33 D HA -0.032 4.608 4.640 0.000 0.000 0.204 33 D C 0.524 176.775 176.300 -0.083 0.000 0.978 33 D CA 1.183 55.134 54.000 -0.082 0.000 0.852 33 D CB 0.476 41.240 40.800 -0.060 0.000 1.008 33 D HN 0.533 nan 8.370 nan 0.000 0.458 34 E N -0.496 119.653 120.200 -0.084 0.000 2.272 34 E HA 0.471 4.821 4.350 0.000 0.000 0.269 34 E C -1.878 174.669 176.600 -0.087 0.000 0.877 34 E CA -0.845 55.511 56.400 -0.074 0.000 0.755 34 E CB 1.718 31.387 29.700 -0.052 0.000 1.192 34 E HN 0.125 nan 8.360 nan 0.000 0.422 35 L N 4.584 125.753 121.223 -0.089 0.000 2.580 35 L HA 0.343 4.683 4.340 0.000 0.000 0.266 35 L C -1.909 174.910 176.870 -0.086 0.000 0.955 35 L CA -0.522 54.261 54.840 -0.096 0.000 0.886 35 L CB 1.745 43.727 42.059 -0.127 0.000 1.263 35 L HN 0.309 nan 8.230 nan 0.000 0.406 36 V N 5.502 125.369 119.914 -0.078 0.000 2.472 36 V HA 0.493 4.613 4.120 0.000 0.000 0.290 36 V C 0.445 176.487 176.094 -0.086 0.000 1.037 36 V CA -0.508 61.752 62.300 -0.068 0.000 0.908 36 V CB 1.441 33.236 31.823 -0.048 0.000 0.985 36 V HN 0.920 nan 8.190 nan 0.000 0.454 37 N N 0.924 119.580 118.700 -0.073 0.000 2.863 37 N HA -0.192 4.548 4.740 0.000 0.000 0.245 37 N C -0.119 175.330 175.510 -0.101 0.000 1.001 37 N CA 1.490 54.496 53.050 -0.072 0.000 0.901 37 N CB -0.902 37.549 38.487 -0.060 0.000 1.124 37 N HN 1.096 nan 8.380 nan 0.000 0.582 38 A N -0.330 122.415 122.820 -0.125 0.000 2.569 38 A HA 0.748 5.068 4.320 0.000 0.000 0.290 38 A C -1.034 176.494 177.584 -0.092 0.000 1.136 38 A CA -0.620 51.337 52.037 -0.134 0.000 0.710 38 A CB 1.672 20.495 19.000 -0.294 0.000 1.303 38 A HN 0.077 nan 8.150 nan 0.000 0.413 39 E N 0.159 120.335 120.200 -0.040 0.000 2.187 39 E HA 0.562 4.912 4.350 0.000 0.000 0.268 39 E C -0.602 175.930 176.600 -0.113 0.000 0.896 39 E CA -0.778 55.557 56.400 -0.107 0.000 0.766 39 E CB 2.156 31.813 29.700 -0.072 0.000 1.142 39 E HN 0.809 nan 8.360 nan 0.000 0.408 40 A N 3.157 125.832 122.820 -0.241 0.000 2.269 40 A HA 0.392 4.712 4.320 0.000 0.000 0.302 40 A C -0.474 176.938 177.584 -0.286 0.000 1.266 40 A CA -0.254 51.695 52.037 -0.146 0.000 0.894 40 A CB -0.232 18.677 19.000 -0.151 0.000 1.147 40 A HN 0.694 nan 8.150 nan 0.000 0.537 41 F N 1.767 121.748 119.950 0.052 0.000 2.694 41 F HA 0.428 4.955 4.527 -0.000 0.000 0.292 41 F C 1.324 177.180 175.800 0.094 0.000 1.121 41 F CA 0.911 58.948 58.000 0.062 0.000 1.352 41 F CB 0.461 39.489 39.000 0.048 0.000 1.107 41 F HN 0.606 nan 8.300 nan 0.000 0.597 42 A N -0.748 122.235 122.820 0.270 0.000 2.423 42 A HA 0.710 5.030 4.320 0.000 0.000 0.304 42 A C -2.095 175.668 177.584 0.297 0.000 1.104 42 A CA -0.490 51.694 52.037 0.245 0.000 0.757 42 A CB 1.521 20.642 19.000 0.201 0.000 1.313 42 A HN 0.083 nan 8.150 nan 0.000 0.423 43 Y N 1.143 121.525 120.300 0.137 0.000 2.348 43 Y HA 0.502 5.052 4.550 -0.000 0.000 0.321 43 Y C -2.010 173.991 175.900 0.168 0.000 1.163 43 Y CA -1.633 56.562 58.100 0.158 0.000 1.070 43 Y CB 1.802 40.366 38.460 0.173 0.000 1.250 43 Y HN 0.734 nan 8.280 nan 0.000 0.425 44 D N 6.799 127.327 120.400 0.215 0.000 2.502 44 D HA 0.534 5.174 4.640 0.000 0.000 0.249 44 D C -1.323 174.962 176.300 -0.024 0.000 1.092 44 D CA 0.004 53.987 54.000 -0.028 0.000 0.839 44 D CB 0.967 41.787 40.800 0.033 0.000 1.264 44 D HN 0.307 nan 8.370 nan 0.000 0.511 45 F N -0.173 119.610 119.950 -0.278 0.000 2.685 45 F HA 0.716 5.243 4.527 -0.000 0.000 0.315 45 F C -1.269 174.449 175.800 -0.138 0.000 1.126 45 F CA -0.825 57.051 58.000 -0.206 0.000 0.950 45 F CB 1.685 40.487 39.000 -0.330 0.000 1.360 45 F HN 0.018 nan 8.300 nan 0.000 0.469 46 T N 2.982 117.610 114.554 0.123 0.000 2.881 46 T HA 0.496 4.846 4.350 0.000 0.000 0.291 46 T C -1.590 173.208 174.700 0.163 0.000 0.990 46 T CA -0.329 61.784 62.100 0.022 0.000 0.976 46 T CB 1.331 70.194 68.868 -0.009 0.000 0.970 46 T HN 0.746 nan 8.240 nan 0.000 0.438 47 L N 5.208 126.521 121.223 0.150 0.000 2.257 47 L HA 0.459 4.799 4.340 0.000 0.000 0.290 47 L C -0.355 176.618 176.870 0.173 0.000 1.044 47 L CA -0.310 54.647 54.840 0.195 0.000 0.810 47 L CB 0.288 42.484 42.059 0.228 0.000 1.193 47 L HN 0.508 nan 8.230 nan 0.000 0.425 48 N N 5.730 124.507 118.700 0.129 0.000 2.426 48 N HA 0.366 5.106 4.740 0.000 0.000 0.275 48 N C -1.062 174.536 175.510 0.147 0.000 1.019 48 N CA -0.202 52.884 53.050 0.060 0.000 0.941 48 N CB 1.490 39.985 38.487 0.014 0.000 1.123 48 N HN 0.618 nan 8.380 nan 0.000 0.486 49 Y N -1.568 118.759 120.300 0.045 0.000 2.805 49 Y HA 0.496 5.046 4.550 0.000 0.000 0.323 49 Y C -0.783 175.199 175.900 0.136 0.000 1.279 49 Y CA -1.451 56.705 58.100 0.093 0.000 1.103 49 Y CB 0.703 39.207 38.460 0.073 0.000 1.324 49 Y HN 0.153 nan 8.280 nan 0.000 0.498 50 D N 0.770 121.411 120.400 0.401 0.000 2.313 50 D HA 0.181 4.821 4.640 0.000 0.000 0.239 50 D C 0.168 176.632 176.300 0.272 0.000 1.142 50 D CA -0.170 53.967 54.000 0.229 0.000 0.847 50 D CB 1.350 42.273 40.800 0.204 0.000 1.082 50 D HN 0.720 nan 8.370 nan 0.000 0.480 51 E N 2.154 122.400 120.200 0.077 0.000 2.204 51 E HA -0.171 4.179 4.350 0.000 0.000 0.194 51 E C 0.981 177.652 176.600 0.118 0.000 0.989 51 E CA 1.040 57.501 56.400 0.102 0.000 0.824 51 E CB -0.111 29.587 29.700 -0.004 0.000 0.756 51 E HN 0.521 nan 8.360 nan 0.000 0.477 52 N N 0.913 119.651 118.700 0.064 0.000 2.300 52 N HA -0.010 4.730 4.740 0.000 0.000 0.179 52 N C 1.711 177.211 175.510 -0.017 0.000 1.016 52 N CA 0.946 54.010 53.050 0.023 0.000 0.876 52 N CB 0.012 38.500 38.487 0.002 0.000 0.979 52 N HN 0.165 nan 8.380 nan 0.000 0.432 53 A N -0.083 122.711 122.820 -0.044 0.000 1.984 53 A HA 0.254 4.574 4.320 0.000 0.000 0.214 53 A C 0.071 177.366 177.584 -0.483 0.000 1.173 53 A CA 0.582 52.448 52.037 -0.285 0.000 0.673 53 A CB 0.097 18.880 19.000 -0.361 0.000 0.830 53 A HN 0.122 nan 8.150 nan 0.000 0.453 54 F N -0.905 119.135 119.950 0.150 0.000 2.577 54 F HA 0.558 5.085 4.527 -0.000 0.000 0.318 54 F C 0.045 175.948 175.800 0.170 0.000 1.065 54 F CA -1.021 57.048 58.000 0.115 0.000 0.929 54 F CB 1.614 40.641 39.000 0.045 0.000 1.237 54 F HN 0.073 nan 8.300 nan 0.000 0.468 55 E N 1.129 121.500 120.200 0.286 0.000 2.212 55 E HA 0.213 4.563 4.350 0.000 0.000 0.268 55 E C -1.750 174.918 176.600 0.113 0.000 0.902 55 E CA -0.882 55.651 56.400 0.221 0.000 0.779 55 E CB 1.777 31.555 29.700 0.131 0.000 1.172 55 E HN 0.617 nan 8.360 nan 0.000 0.409 56 Y N 4.310 124.626 120.300 0.026 0.000 2.402 56 Y HA 0.139 4.689 4.550 0.000 0.000 0.333 56 Y C -0.031 175.850 175.900 -0.031 0.000 1.076 56 Y CA 0.108 58.165 58.100 -0.072 0.000 1.299 56 Y CB 0.684 39.163 38.460 0.032 0.000 1.197 56 Y HN 0.310 nan 8.280 nan 0.000 0.517 57 V N 4.570 124.066 119.914 -0.696 0.000 2.785 57 V HA 0.144 4.264 4.120 0.000 0.000 0.226 57 V C 0.136 175.652 176.094 -0.963 0.000 1.127 57 V CA 0.962 62.886 62.300 -0.626 0.000 1.193 57 V CB -0.179 31.461 31.823 -0.305 0.000 0.926 57 V HN 0.832 nan 8.190 nan 0.000 0.507 58 E N -0.240 119.508 120.200 -0.753 0.000 2.437 58 E HA 0.665 5.015 4.350 0.000 0.000 0.280 58 E C -1.433 175.128 176.600 -0.066 0.000 1.044 58 E CA -0.703 55.449 56.400 -0.413 0.000 0.826 58 E CB 2.138 31.709 29.700 -0.214 0.000 1.358 58 E HN 0.304 nan 8.360 nan 0.000 0.459 59 A N 1.624 124.480 122.820 0.060 0.000 2.330 59 A HA 0.679 4.999 4.320 0.000 0.000 0.313 59 A C -0.494 177.081 177.584 -0.014 0.000 1.124 59 A CA -0.841 51.231 52.037 0.058 0.000 0.774 59 A CB 0.317 19.369 19.000 0.087 0.000 1.198 59 A HN 0.607 nan 8.150 nan 0.000 0.465 60 I N 0.448 121.008 120.570 -0.016 0.000 2.509 60 I HA 0.718 4.888 4.170 0.000 0.000 0.293 60 I C 0.221 176.327 176.117 -0.018 0.000 1.020 60 I CA -0.645 60.635 61.300 -0.034 0.000 1.088 60 I CB 2.275 40.255 38.000 -0.033 0.000 1.267 60 I HN 0.516 nan 8.210 nan 0.000 0.430 61 S N 2.093 117.775 115.700 -0.030 0.000 2.564 61 S HA 0.146 4.616 4.470 0.000 0.000 0.278 61 S C 0.361 174.965 174.600 0.007 0.000 1.333 61 S CA -0.229 57.969 58.200 -0.004 0.000 1.048 61 S CB 1.252 64.447 63.200 -0.009 0.000 0.900 61 S HN 0.790 nan 8.310 nan 0.000 0.505 62 D N 0.815 121.228 120.400 0.020 0.000 2.340 62 D HA 0.201 4.841 4.640 0.000 0.000 0.220 62 D C -0.818 175.492 176.300 0.017 0.000 1.039 62 D CA 0.429 54.438 54.000 0.015 0.000 0.866 62 D CB -0.208 40.601 40.800 0.015 0.000 0.913 62 D HN 0.778 nan 8.370 nan 0.000 0.523 63 D N -3.016 117.399 120.400 0.024 0.000 2.863 63 D HA 0.298 4.938 4.640 0.000 0.000 0.114 63 D C 0.581 176.903 176.300 0.038 0.000 0.787 63 D CA 0.680 54.696 54.000 0.026 0.000 1.623 63 D CB -0.416 40.395 40.800 0.019 0.000 3.923 63 D HN 0.069 nan 8.370 nan 0.000 0.876 64 G N 0.599 109.427 108.800 0.047 0.000 2.284 64 G HA2 -0.119 3.841 3.960 0.000 0.000 0.230 64 G HA3 -0.119 3.841 3.960 0.000 0.000 0.230 64 G C 0.431 175.383 174.900 0.087 0.000 1.021 64 G CA 0.555 45.690 45.100 0.060 0.000 0.619 64 G HN 1.466 nan 8.290 nan 0.000 0.510 65 V N -1.483 118.487 119.914 0.094 0.000 3.096 65 V HA 0.872 4.992 4.120 0.000 0.000 0.319 65 V C 0.205 176.402 176.094 0.172 0.000 1.082 65 V CA -1.162 61.220 62.300 0.137 0.000 1.022 65 V CB 1.835 33.736 31.823 0.129 0.000 1.103 65 V HN 0.891 nan 8.190 nan 0.000 0.455 66 F N 2.423 122.408 119.950 0.060 0.000 2.405 66 F HA 0.732 5.259 4.527 -0.000 0.000 0.355 66 F C -0.387 175.442 175.800 0.049 0.000 1.121 66 F CA -0.447 57.582 58.000 0.048 0.000 1.112 66 F CB 1.261 40.288 39.000 0.045 0.000 1.126 66 F HN 0.439 nan 8.300 nan 0.000 0.481 67 V N 7.295 126.912 119.914 -0.494 0.000 2.409 67 V HA 0.326 4.446 4.120 0.000 0.000 0.291 67 V C -0.735 175.013 176.094 -0.577 0.000 1.020 67 V CA -0.838 61.249 62.300 -0.356 0.000 0.848 67 V CB 1.535 33.267 31.823 -0.152 0.000 0.990 67 V HN 0.820 nan 8.190 nan 0.000 0.430 68 N N 3.925 122.404 118.700 -0.369 0.000 2.410 68 N HA 0.681 5.421 4.740 0.000 0.000 0.287 68 N C -1.064 174.361 175.510 -0.141 0.000 1.044 68 N CA -0.325 52.578 53.050 -0.245 0.000 0.881 68 N CB 2.251 40.700 38.487 -0.062 0.000 1.405 68 N HN 0.717 nan 8.380 nan 0.000 0.490 69 A N 3.557 126.314 122.820 -0.105 0.000 2.311 69 A HA 0.408 4.728 4.320 0.000 0.000 0.306 69 A C -0.403 177.128 177.584 -0.089 0.000 1.189 69 A CA -0.694 51.271 52.037 -0.120 0.000 0.791 69 A CB 1.024 19.979 19.000 -0.075 0.000 1.172 69 A HN 0.727 nan 8.150 nan 0.000 0.481 70 K N 1.131 121.452 120.400 -0.132 0.000 2.090 70 K HA 0.423 4.743 4.320 0.000 0.000 0.249 70 K C -0.308 176.172 176.600 -0.200 0.000 0.995 70 K CA -0.451 55.771 56.287 -0.109 0.000 0.914 70 K CB 0.976 33.427 32.500 -0.081 0.000 1.057 70 K HN 0.615 nan 8.250 nan 0.000 0.462 71 K N 3.948 124.258 120.400 -0.151 0.000 2.389 71 K HA 0.179 4.499 4.320 0.000 0.000 0.261 71 K C 0.703 177.245 176.600 -0.096 0.000 1.014 71 K CA -0.489 55.689 56.287 -0.181 0.000 0.920 71 K CB 0.608 33.042 32.500 -0.110 0.000 1.149 71 K HN 0.467 nan 8.250 nan 0.000 0.444 72 I N 2.579 123.086 120.570 -0.105 0.000 2.193 72 I HA -0.174 3.996 4.170 0.000 0.000 0.240 72 I C 1.138 177.221 176.117 -0.056 0.000 1.084 72 I CA 1.526 62.782 61.300 -0.074 0.000 1.365 72 I CB -0.884 37.069 38.000 -0.078 0.000 1.064 72 I HN 0.746 nan 8.210 nan 0.000 0.410 73 E N -0.512 119.648 120.200 -0.066 0.000 2.310 73 E HA 0.221 4.571 4.350 0.000 0.000 0.243 73 E C -1.282 175.281 176.600 -0.062 0.000 1.027 73 E CA -0.814 55.554 56.400 -0.053 0.000 0.887 73 E CB 0.708 30.373 29.700 -0.058 0.000 1.828 73 E HN -0.075 nan 8.360 nan 0.000 0.456 74 D N -0.048 120.316 120.400 -0.061 0.000 2.351 74 D HA 0.304 4.944 4.640 0.000 0.000 0.251 74 D C 0.609 176.733 176.300 -0.294 0.000 1.137 74 D CA 1.273 55.222 54.000 -0.085 0.000 0.879 74 D CB 1.179 41.962 40.800 -0.027 0.000 1.181 74 D HN 0.843 nan 8.370 nan 0.000 0.448 75 G N 2.312 110.669 108.800 -0.739 0.000 2.176 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 75 G C 0.301 174.700 174.900 -0.836 0.000 1.024 75 G CA 0.163 44.442 45.100 -1.368 0.000 0.755 75 G HN 0.519 nan 8.290 nan 0.000 0.507 76 K N -0.255 119.858 120.400 -0.478 0.000 2.707 76 K HA 0.441 4.761 4.320 0.000 0.000 0.283 76 K C -1.121 175.430 176.600 -0.082 0.000 1.105 76 K CA -0.522 55.666 56.287 -0.165 0.000 1.018 76 K CB 1.834 34.249 32.500 -0.142 0.000 1.315 76 K HN 0.108 nan 8.250 nan 0.000 0.495 77 V N 3.849 123.743 119.914 -0.033 0.000 2.444 77 V HA 0.423 4.543 4.120 0.000 0.000 0.294 77 V C -0.225 175.745 176.094 -0.207 0.000 1.022 77 V CA -0.863 61.326 62.300 -0.185 0.000 0.850 77 V CB 1.660 33.291 31.823 -0.320 0.000 0.992 77 V HN 0.574 nan 8.190 nan 0.000 0.426 78 R N 4.174 124.526 120.500 -0.246 0.000 2.229 78 R HA 0.677 5.017 4.340 0.000 0.000 0.328 78 R C -1.323 174.737 176.300 -0.399 0.000 1.009 78 R CA -0.231 55.691 56.100 -0.296 0.000 0.864 78 R CB 1.288 31.468 30.300 -0.199 0.000 1.085 78 R HN 0.530 nan 8.270 nan 0.000 0.453 79 V N 6.571 126.068 119.914 -0.694 0.000 2.459 79 V HA 0.406 4.526 4.120 0.000 0.000 0.295 79 V C -0.463 175.246 176.094 -0.641 0.000 1.029 79 V CA -0.885 60.977 62.300 -0.729 0.000 0.874 79 V CB 1.656 32.865 31.823 -1.023 0.000 0.985 79 V HN 0.651 nan 8.190 nan 0.000 0.438 80 L N 5.247 126.287 121.223 -0.306 0.000 2.298 80 L HA 0.610 4.950 4.340 0.000 0.000 0.284 80 L C -0.474 176.394 176.870 -0.003 0.000 1.013 80 L CA -0.388 54.374 54.840 -0.129 0.000 0.824 80 L CB 1.773 43.822 42.059 -0.018 0.000 1.221 80 L HN 0.406 nan 8.230 nan 0.000 0.418 81 V N 1.870 121.821 119.914 0.063 0.000 2.435 81 V HA 0.780 4.900 4.120 0.000 0.000 0.290 81 V C 0.113 176.358 176.094 0.251 0.000 1.030 81 V CA -0.388 62.023 62.300 0.183 0.000 0.881 81 V CB 1.603 33.582 31.823 0.259 0.000 0.983 81 V HN 0.853 nan 8.190 nan 0.000 0.445 82 S N 2.528 118.398 115.700 0.284 0.000 2.588 82 S HA 0.624 5.094 4.470 0.000 0.000 0.275 82 S C -0.533 174.207 174.600 0.233 0.000 1.130 82 S CA -0.606 57.744 58.200 0.249 0.000 0.855 82 S CB 1.941 65.263 63.200 0.203 0.000 1.116 82 S HN 0.687 nan 8.310 nan 0.000 0.472 83 S N 0.537 116.360 115.700 0.205 0.000 2.576 83 S HA 0.390 4.860 4.470 0.000 0.000 0.276 83 S C 0.563 175.253 174.600 0.150 0.000 1.339 83 S CA -0.640 57.671 58.200 0.186 0.000 1.039 83 S CB 0.342 63.689 63.200 0.245 0.000 0.902 83 S HN 0.653 nan 8.310 nan 0.000 0.516 84 L N 3.849 125.153 121.223 0.135 0.000 2.357 84 L HA 0.311 4.651 4.340 0.000 0.000 0.211 84 L C 1.431 178.345 176.870 0.073 0.000 1.075 84 L CA 1.667 56.571 54.840 0.106 0.000 0.830 84 L CB -0.460 41.675 42.059 0.127 0.000 0.996 84 L HN 1.000 nan 8.230 nan 0.000 0.467 85 T N -3.370 111.230 114.554 0.077 0.000 4.099 85 T HA 0.042 4.392 4.350 0.000 0.000 0.323 85 T C 1.018 175.777 174.700 0.098 0.000 1.346 85 T CA 0.459 62.611 62.100 0.087 0.000 1.799 85 T CB -0.909 68.019 68.868 0.100 0.000 0.926 85 T HN 0.162 nan 8.240 nan 0.000 0.642 86 G N 1.796 110.674 108.800 0.130 0.000 2.189 86 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 86 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 86 G C -0.347 174.713 174.900 0.266 0.000 0.975 86 G CA 0.867 46.059 45.100 0.153 0.000 0.644 86 G HN 0.589 nan 8.290 nan 0.000 0.537 87 E N 0.875 121.215 120.200 0.233 0.000 2.195 87 E HA 0.468 4.818 4.350 0.000 0.000 0.271 87 E C -2.291 174.297 176.600 -0.020 0.000 0.923 87 E CA -2.347 54.146 56.400 0.155 0.000 0.790 87 E CB 1.692 31.428 29.700 0.061 0.000 1.155 87 E HN 0.161 nan 8.360 nan 0.000 0.402 88 P HA -0.004 nan 4.420 nan 0.000 0.265 88 P C -0.101 176.987 177.300 -0.354 0.000 1.187 88 P CA 0.053 62.654 63.100 -0.833 0.000 0.766 88 P CB 0.507 31.791 31.700 -0.692 0.000 0.820 89 L N 4.876 125.919 121.223 -0.300 0.000 2.500 89 L HA 0.172 4.512 4.340 0.000 0.000 0.272 89 L C -1.375 175.400 176.870 -0.158 0.000 1.149 89 L CA -1.585 53.170 54.840 -0.141 0.000 0.897 89 L CB -0.736 41.281 42.059 -0.071 0.000 1.178 89 L HN 0.273 nan 8.230 nan 0.000 0.473 90 P HA 0.196 nan 4.420 nan 0.000 0.275 90 P C -0.481 176.758 177.300 -0.101 0.000 1.228 90 P CA -0.430 62.609 63.100 -0.100 0.000 0.786 90 P CB 1.154 32.815 31.700 -0.065 0.000 0.927 91 A N 2.861 125.619 122.820 -0.103 0.000 2.272 91 A HA 0.260 4.580 4.320 0.000 0.000 0.275 91 A C 0.373 177.911 177.584 -0.076 0.000 1.096 91 A CA -0.529 51.446 52.037 -0.103 0.000 0.822 91 A CB -0.195 18.744 19.000 -0.102 0.000 1.088 91 A HN 0.603 nan 8.150 nan 0.000 0.495 92 K N -0.105 120.251 120.400 -0.073 0.000 3.490 92 K HA -0.176 4.144 4.320 0.000 0.000 0.273 92 K C -0.491 176.082 176.600 -0.044 0.000 0.916 92 K CA 1.446 57.700 56.287 -0.055 0.000 0.718 92 K CB -1.376 31.097 32.500 -0.046 0.000 1.477 92 K HN 0.786 nan 8.250 nan 0.000 0.452 93 E N -0.109 120.066 120.200 -0.043 0.000 2.388 93 E HA 0.151 4.501 4.350 0.000 0.000 0.289 93 E C -0.765 175.824 176.600 -0.018 0.000 0.944 93 E CA -0.640 55.743 56.400 -0.028 0.000 0.792 93 E CB 2.231 31.915 29.700 -0.027 0.000 1.239 93 E HN 0.032 nan 8.360 nan 0.000 0.412 94 V N 5.576 125.483 119.914 -0.012 0.000 2.475 94 V HA -0.065 4.055 4.120 0.000 0.000 0.292 94 V C 1.275 177.382 176.094 0.022 0.000 1.003 94 V CA 0.964 63.262 62.300 -0.003 0.000 1.120 94 V CB 0.113 31.932 31.823 -0.007 0.000 0.937 94 V HN 0.728 nan 8.190 nan 0.000 0.476 95 L N 4.145 125.400 121.223 0.053 0.000 2.286 95 L HA 0.420 4.760 4.340 0.000 0.000 0.203 95 L C 1.050 177.987 176.870 0.112 0.000 1.068 95 L CA 0.821 55.723 54.840 0.103 0.000 0.811 95 L CB 0.092 42.267 42.059 0.194 0.000 0.989 95 L HN 0.717 nan 8.230 nan 0.000 0.467 96 A N 0.178 123.069 122.820 0.119 0.000 2.374 96 A HA 0.533 4.853 4.320 0.000 0.000 0.305 96 A C -0.896 176.737 177.584 0.083 0.000 1.053 96 A CA -0.487 51.622 52.037 0.121 0.000 0.726 96 A CB 1.046 20.181 19.000 0.226 0.000 1.229 96 A HN -0.009 nan 8.150 nan 0.000 0.431 97 K N 1.568 121.997 120.400 0.048 0.000 2.267 97 K HA 0.483 4.803 4.320 0.000 0.000 0.282 97 K C -0.848 175.774 176.600 0.036 0.000 1.078 97 K CA -0.188 56.113 56.287 0.023 0.000 0.903 97 K CB 1.333 33.833 32.500 -0.001 0.000 1.111 97 K HN 0.451 nan 8.250 nan 0.000 0.475 98 V N 4.595 124.536 119.914 0.044 0.000 2.383 98 V HA 0.179 4.299 4.120 0.000 0.000 0.275 98 V C -0.085 175.994 176.094 -0.024 0.000 1.036 98 V CA -0.941 61.393 62.300 0.057 0.000 0.889 98 V CB 1.262 33.143 31.823 0.096 0.000 0.985 98 V HN 0.396 nan 8.190 nan 0.000 0.459 99 V N 7.061 126.953 119.914 -0.037 0.000 2.383 99 V HA 0.460 4.580 4.120 0.000 0.000 0.275 99 V C -0.071 175.933 176.094 -0.150 0.000 1.036 99 V CA -0.371 61.867 62.300 -0.104 0.000 0.889 99 V CB 1.187 32.941 31.823 -0.114 0.000 0.985 99 V HN 0.629 nan 8.190 nan 0.000 0.459 100 L N 4.934 126.049 121.223 -0.180 0.000 2.362 100 L HA 0.618 4.958 4.340 0.000 0.000 0.275 100 L C 0.034 176.912 176.870 0.013 0.000 0.998 100 L CA -0.691 54.037 54.840 -0.186 0.000 0.820 100 L CB 2.138 43.891 42.059 -0.511 0.000 1.270 100 L HN 0.577 nan 8.230 nan 0.000 0.415 101 R N 2.188 122.732 120.500 0.074 0.000 2.340 101 R HA 0.530 4.870 4.340 0.000 0.000 0.300 101 R C -0.137 176.301 176.300 0.231 0.000 1.069 101 R CA -0.235 55.932 56.100 0.113 0.000 0.984 101 R CB 1.194 31.521 30.300 0.045 0.000 1.003 101 R HN 0.749 nan 8.270 nan 0.000 0.459 102 A N 4.379 127.297 122.820 0.165 0.000 2.350 102 A HA 0.138 4.458 4.320 0.000 0.000 0.293 102 A C 0.354 177.909 177.584 -0.050 0.000 1.231 102 A CA -0.375 51.671 52.037 0.014 0.000 0.883 102 A CB 0.380 19.386 19.000 0.010 0.000 1.133 102 A HN 0.961 nan 8.150 nan 0.000 0.533 103 E N 1.570 121.706 120.200 -0.107 0.000 2.099 103 E HA 0.217 4.567 4.350 0.000 0.000 0.191 103 E C 0.739 177.292 176.600 -0.078 0.000 0.962 103 E CA 1.265 57.629 56.400 -0.060 0.000 0.826 103 E CB 0.266 29.949 29.700 -0.028 0.000 0.788 103 E HN 0.777 nan 8.360 nan 0.000 0.461 104 A N 0.811 123.553 122.820 -0.131 0.000 2.566 104 A HA 0.463 4.783 4.320 0.000 0.000 0.292 104 A C -0.908 176.597 177.584 -0.132 0.000 1.112 104 A CA -0.685 51.290 52.037 -0.104 0.000 0.707 104 A CB 1.349 20.303 19.000 -0.077 0.000 1.302 104 A HN -0.120 nan 8.150 nan 0.000 0.409 105 K N 0.357 120.705 120.400 -0.087 0.000 2.416 105 K HA 0.438 4.758 4.320 0.000 0.000 0.283 105 K C -0.259 176.293 176.600 -0.080 0.000 1.037 105 K CA 0.627 56.867 56.287 -0.077 0.000 0.995 105 K CB 0.775 33.248 32.500 -0.046 0.000 0.938 105 K HN 0.893 nan 8.250 nan 0.000 0.475 106 A N 3.942 126.710 122.820 -0.086 0.000 2.497 106 A HA 0.169 4.489 4.320 0.000 0.000 0.280 106 A C -0.941 176.624 177.584 -0.031 0.000 1.065 106 A CA -0.845 51.154 52.037 -0.063 0.000 0.781 106 A CB 0.832 19.776 19.000 -0.093 0.000 1.289 106 A HN 0.625 nan 8.150 nan 0.000 0.415 107 E N 1.173 121.367 120.200 -0.011 0.000 2.194 107 E HA 0.428 4.778 4.350 0.000 0.000 0.284 107 E C 0.875 177.486 176.600 0.019 0.000 1.035 107 E CA 0.730 57.133 56.400 0.005 0.000 0.836 107 E CB 1.227 30.929 29.700 0.004 0.000 1.070 107 E HN 1.692 nan 8.360 nan 0.000 0.401 108 G N 3.225 112.045 108.800 0.033 0.000 2.256 108 G HA2 -0.271 3.689 3.960 0.000 0.000 0.272 108 G HA3 -0.271 3.689 3.960 0.000 0.000 0.272 108 G C 0.390 175.326 174.900 0.060 0.000 1.076 108 G CA 0.588 45.715 45.100 0.044 0.000 0.882 108 G HN 0.455 nan 8.290 nan 0.000 0.497 109 S N -1.104 114.646 115.700 0.085 0.000 2.579 109 S HA 0.421 4.891 4.470 0.000 0.000 0.275 109 S C 0.675 175.366 174.600 0.151 0.000 1.345 109 S CA -0.071 58.203 58.200 0.124 0.000 1.031 109 S CB 0.424 63.725 63.200 0.169 0.000 0.892 109 S HN 0.557 nan 8.310 nan 0.000 0.529 110 N N 1.679 120.469 118.700 0.150 0.000 2.456 110 N HA 0.490 5.230 4.740 0.000 0.000 0.288 110 N C -1.321 174.280 175.510 0.152 0.000 1.059 110 N CA -0.280 52.845 53.050 0.124 0.000 0.946 110 N CB 0.802 39.340 38.487 0.085 0.000 1.150 110 N HN 0.454 nan 8.380 nan 0.000 0.479 111 L N 2.328 123.614 121.223 0.104 0.000 2.427 111 L HA 0.416 4.756 4.340 0.000 0.000 0.264 111 L C -0.697 176.208 176.870 0.058 0.000 0.989 111 L CA -0.616 54.272 54.840 0.081 0.000 0.865 111 L CB 1.051 43.121 42.059 0.019 0.000 1.209 111 L HN 0.556 nan 8.230 nan 0.000 0.430 112 S N 1.751 117.493 115.700 0.070 0.000 2.503 112 S HA 0.779 5.249 4.470 0.000 0.000 0.301 112 S C -0.495 174.145 174.600 0.067 0.000 1.087 112 S CA -0.815 57.417 58.200 0.054 0.000 1.042 112 S CB 2.454 65.682 63.200 0.047 0.000 1.043 112 S HN 0.130 nan 8.310 nan 0.000 0.489 113 V N 3.012 122.959 119.914 0.055 0.000 2.357 113 V HA 0.679 4.799 4.120 0.000 0.000 0.284 113 V C 0.523 176.668 176.094 0.085 0.000 1.018 113 V CA -0.289 62.060 62.300 0.082 0.000 0.841 113 V CB 0.660 32.493 31.823 0.017 0.000 0.991 113 V HN 1.193 nan 8.190 nan 0.000 0.437 114 T N 0.697 115.313 114.554 0.103 0.000 2.773 114 T HA 0.453 4.803 4.350 0.000 0.000 0.278 114 T C 0.024 174.782 174.700 0.096 0.000 1.011 114 T CA -0.844 61.305 62.100 0.082 0.000 1.014 114 T CB 1.297 70.196 68.868 0.052 0.000 1.293 114 T HN 0.587 nan 8.240 nan 0.000 0.554 115 N N 0.782 119.526 118.700 0.073 0.000 2.669 115 N HA -0.142 4.598 4.740 0.000 0.000 0.266 115 N C -0.954 174.619 175.510 0.104 0.000 1.024 115 N CA 0.589 53.679 53.050 0.068 0.000 0.766 115 N CB -1.244 37.264 38.487 0.036 0.000 0.898 115 N HN 0.648 nan 8.380 nan 0.000 0.548 116 S N 0.401 116.186 115.700 0.142 0.000 2.456 116 S HA 0.585 5.055 4.470 0.000 0.000 0.316 116 S C 0.319 175.051 174.600 0.220 0.000 1.089 116 S CA -0.751 57.586 58.200 0.228 0.000 1.101 116 S CB 2.092 65.458 63.200 0.277 0.000 0.995 116 S HN 0.476 nan 8.310 nan 0.000 0.468 117 S N 1.148 117.002 115.700 0.256 0.000 2.595 117 S HA 0.860 5.330 4.470 0.000 0.000 0.281 117 S C -0.599 174.177 174.600 0.294 0.000 1.117 117 S CA -0.946 57.385 58.200 0.219 0.000 0.873 117 S CB 1.274 64.560 63.200 0.144 0.000 1.108 117 S HN 0.816 nan 8.310 nan 0.000 0.477 118 V N -1.128 118.922 119.914 0.227 0.000 2.680 118 V HA 0.954 5.074 4.120 0.000 0.000 0.309 118 V C 0.325 176.551 176.094 0.220 0.000 1.052 118 V CA -0.524 61.904 62.300 0.213 0.000 0.908 118 V CB 1.066 32.943 31.823 0.090 0.000 1.001 118 V HN 1.279 nan 8.190 nan 0.000 0.431 119 G N 2.631 111.559 108.800 0.214 0.000 2.338 119 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 119 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 119 G C -0.674 174.387 174.900 0.268 0.000 1.140 119 G CA -0.079 45.148 45.100 0.211 0.000 0.860 119 G HN 1.085 nan 8.290 nan 0.000 0.470 120 D N 0.615 121.185 120.400 0.284 0.000 2.487 120 D HA 0.417 5.057 4.640 0.000 0.000 0.262 120 D C 1.563 178.030 176.300 0.278 0.000 1.130 120 D CA -0.106 54.085 54.000 0.318 0.000 1.038 120 D CB 0.820 41.789 40.800 0.283 0.000 1.142 120 D HN 0.344 nan 8.370 nan 0.000 0.575 121 G N -0.639 108.336 108.800 0.291 0.000 2.475 121 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 121 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 121 G C 0.894 175.749 174.900 -0.076 0.000 1.125 121 G CA 1.073 46.180 45.100 0.012 0.000 0.755 121 G HN 0.725 nan 8.290 nan 0.000 0.565 122 E N -0.035 120.178 120.200 0.021 0.000 2.496 122 E HA 0.328 4.678 4.350 0.000 0.000 0.200 122 E C 1.346 177.956 176.600 0.016 0.000 1.016 122 E CA 0.431 56.833 56.400 0.003 0.000 0.962 122 E CB -0.057 29.655 29.700 0.021 0.000 1.071 122 E HN 0.489 nan 8.360 nan 0.000 0.457 123 G N 1.359 110.179 108.800 0.033 0.000 2.195 123 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 123 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 123 G C 0.240 175.162 174.900 0.037 0.000 0.984 123 G CA 0.191 45.309 45.100 0.030 0.000 0.633 123 G HN 0.287 nan 8.290 nan 0.000 0.525 124 L N 1.087 122.340 121.223 0.049 0.000 2.456 124 L HA 0.444 4.784 4.340 0.000 0.000 0.272 124 L C 0.837 177.639 176.870 -0.113 0.000 1.189 124 L CA -0.469 54.341 54.840 -0.050 0.000 0.846 124 L CB 1.202 43.222 42.059 -0.064 0.000 1.111 124 L HN -0.015 nan 8.230 nan 0.000 0.475 125 V N 2.875 122.654 119.914 -0.225 0.000 2.407 125 V HA 0.282 4.402 4.120 0.000 0.000 0.278 125 V C -0.165 175.721 176.094 -0.346 0.000 1.037 125 V CA -0.540 61.673 62.300 -0.146 0.000 0.900 125 V CB 0.903 32.696 31.823 -0.050 0.000 0.983 125 V HN 0.575 nan 8.190 nan 0.000 0.459 126 H N 3.398 122.501 119.070 0.055 0.000 2.727 126 H HA 0.411 4.967 4.556 0.000 0.000 0.330 126 H C -0.524 174.836 175.328 0.054 0.000 0.986 126 H CA -0.602 55.473 56.048 0.045 0.000 1.251 126 H CB 1.805 31.588 29.762 0.035 0.000 1.493 126 H HN 0.655 nan 8.280 nan 0.000 0.515 127 E N 3.426 123.707 120.200 0.134 0.000 2.373 127 E HA 0.250 4.600 4.350 0.000 0.000 0.267 127 E C 0.335 176.999 176.600 0.107 0.000 1.032 127 E CA -0.199 56.268 56.400 0.111 0.000 0.889 127 E CB 1.422 31.167 29.700 0.075 0.000 0.984 127 E HN 0.503 nan 8.360 nan 0.000 0.425 128 I N -1.729 118.903 120.570 0.104 0.000 3.002 128 I HA 0.701 4.871 4.170 0.000 0.000 0.310 128 I C -0.493 175.666 176.117 0.071 0.000 1.087 128 I CA -1.348 59.996 61.300 0.073 0.000 1.017 128 I CB 1.825 39.854 38.000 0.048 0.000 1.226 128 I HN 0.377 nan 8.210 nan 0.000 0.443 129 A N 2.168 125.016 122.820 0.046 0.000 2.388 129 A HA 0.681 5.001 4.320 0.000 0.000 0.257 129 A C 0.472 178.084 177.584 0.045 0.000 1.095 129 A CA 0.232 52.293 52.037 0.041 0.000 0.791 129 A CB -0.003 19.012 19.000 0.024 0.000 1.029 129 A HN 1.079 nan 8.150 nan 0.000 0.489 130 G N -0.376 108.452 108.800 0.048 0.000 2.525 130 G HA2 0.555 4.515 3.960 0.000 0.000 0.287 130 G HA3 0.555 4.515 3.960 0.000 0.000 0.287 130 G C -0.054 174.862 174.900 0.026 0.000 1.350 130 G CA 0.398 45.526 45.100 0.047 0.000 1.039 130 G HN 1.157 nan 8.290 nan 0.000 0.513 131 T N -1.353 113.213 114.554 0.021 0.000 2.749 131 T HA 0.519 4.869 4.350 0.000 0.000 0.310 131 T C -2.018 172.690 174.700 0.013 0.000 1.496 131 T CA -0.558 61.548 62.100 0.011 0.000 1.006 131 T CB 1.686 70.552 68.868 -0.003 0.000 1.457 131 T HN 0.869 nan 8.240 nan 0.000 0.497 132 E N 2.164 122.371 120.200 0.012 0.000 2.304 132 E HA 0.581 4.931 4.350 0.000 0.000 0.277 132 E C -1.564 175.045 176.600 0.016 0.000 0.898 132 E CA -1.117 55.294 56.400 0.019 0.000 0.764 132 E CB 2.152 31.868 29.700 0.027 0.000 1.216 132 E HN 0.376 nan 8.360 nan 0.000 0.419 133 K N 1.598 122.009 120.400 0.018 0.000 2.340 133 K HA 0.441 4.761 4.320 0.000 0.000 0.244 133 K C -0.863 175.759 176.600 0.037 0.000 0.973 133 K CA -0.606 55.693 56.287 0.019 0.000 0.828 133 K CB 2.322 34.827 32.500 0.007 0.000 1.226 133 K HN 0.796 nan 8.250 nan 0.000 0.437 134 T N -1.561 113.018 114.554 0.042 0.000 2.859 134 T HA 0.513 4.863 4.350 0.000 0.000 0.281 134 T C -0.573 174.170 174.700 0.071 0.000 1.005 134 T CA -0.765 61.372 62.100 0.062 0.000 1.025 134 T CB 1.517 70.417 68.868 0.053 0.000 0.977 134 T HN 0.230 nan 8.240 nan 0.000 0.458 135 V N 2.847 122.828 119.914 0.113 0.000 2.709 135 V HA 0.516 4.636 4.120 0.000 0.000 0.308 135 V C -1.091 175.085 176.094 0.137 0.000 1.062 135 V CA -1.009 61.372 62.300 0.135 0.000 0.901 135 V CB 1.912 33.850 31.823 0.191 0.000 1.003 135 V HN 1.027 nan 8.190 nan 0.000 0.425 136 N N 5.691 124.449 118.700 0.096 0.000 2.473 136 N HA 0.630 5.370 4.740 0.000 0.000 0.291 136 N C -0.871 174.668 175.510 0.048 0.000 1.083 136 N CA -0.187 52.898 53.050 0.059 0.000 0.951 136 N CB 2.254 40.763 38.487 0.037 0.000 1.164 136 N HN 0.571 nan 8.380 nan 0.000 0.480 137 I N 0.000 120.570 120.570 -0.000 0.000 2.984 137 I HA 0.000 4.170 4.170 0.000 0.000 0.288 137 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 137 I CB 0.000 37.919 38.000 -0.134 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494