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 3ab4_1_J DATA FIRST_RESID 9 DATA SEQUENCE VATDKSEAKV TVLGISDKPG EAAKVFRALA DAEINIDMVL QNVFSXXXXT DATA SEQUENCE TDITFTCPRS DGRRAMEILK KLQVQXXWTN VLYDDQVGKV SLVGXXXXXX DATA SEQUENCE XGVTAEFMEA LRDVNVNIEL ISTSEIRISV LIREDDLDAA ARALH 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.141 176.094 0.078 0.000 1.182 9 V CA 0.000 62.333 62.300 0.055 0.000 1.235 9 V CB 0.000 31.779 31.823 -0.073 0.000 1.184 10 A N 3.953 126.810 122.820 0.062 0.000 2.539 10 A HA 1.044 5.364 4.320 -0.000 0.000 0.296 10 A C -0.252 177.362 177.584 0.051 0.000 1.073 10 A CA -0.136 51.935 52.037 0.058 0.000 0.700 10 A CB 2.229 21.257 19.000 0.047 0.000 1.296 10 A HN 2.197 nan 8.150 nan 0.000 0.405 11 T N -1.130 113.451 114.554 0.045 0.000 2.887 11 T HA 0.728 5.077 4.350 -0.000 0.000 0.288 11 T C -1.407 173.310 174.700 0.028 0.000 1.021 11 T CA -0.564 61.557 62.100 0.036 0.000 1.000 11 T CB 1.946 70.834 68.868 0.032 0.000 1.034 11 T HN 0.577 nan 8.240 nan 0.000 0.467 12 D N 0.219 120.632 120.400 0.022 0.000 2.863 12 D HA 0.516 5.156 4.640 -0.000 0.000 0.245 12 D C -0.338 175.968 176.300 0.010 0.000 1.211 12 D CA -0.568 53.442 54.000 0.017 0.000 0.888 12 D CB 1.721 42.531 40.800 0.017 0.000 1.483 12 D HN 0.833 nan 8.370 nan 0.000 0.533 13 K N 0.723 121.129 120.400 0.009 0.000 2.758 13 K HA 0.298 4.618 4.320 -0.000 0.000 0.208 13 K C 0.713 177.315 176.600 0.003 0.000 1.091 13 K CA 0.218 56.506 56.287 0.002 0.000 1.059 13 K CB -0.209 32.293 32.500 0.003 0.000 0.801 13 K HN 0.396 nan 8.250 nan 0.000 0.470 14 S N -1.149 114.555 115.700 0.007 0.000 2.650 14 S HA 0.230 4.700 4.470 -0.000 0.000 0.240 14 S C -0.248 174.360 174.600 0.013 0.000 1.007 14 S CA -0.385 57.822 58.200 0.013 0.000 0.984 14 S CB -0.087 63.124 63.200 0.018 0.000 0.910 14 S HN 0.513 nan 8.310 nan 0.000 0.509 15 E N 1.315 121.514 120.200 -0.002 0.000 2.183 15 E HA 0.673 5.023 4.350 -0.000 0.000 0.271 15 E C -0.799 175.771 176.600 -0.050 0.000 0.919 15 E CA -0.777 55.617 56.400 -0.009 0.000 0.781 15 E CB 2.055 31.749 29.700 -0.011 0.000 1.140 15 E HN 0.399 nan 8.360 nan 0.000 0.402 16 A N 2.995 125.784 122.820 -0.052 0.000 2.304 16 A HA 0.384 4.704 4.320 -0.000 0.000 0.301 16 A C -0.254 177.189 177.584 -0.235 0.000 1.132 16 A CA -0.491 51.441 52.037 -0.174 0.000 0.819 16 A CB 0.705 19.683 19.000 -0.035 0.000 1.094 16 A HN 0.541 nan 8.150 nan 0.000 0.492 17 K N 1.425 121.597 120.400 -0.379 0.000 2.265 17 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 17 K C -1.373 174.989 176.600 -0.398 0.000 0.994 17 K CA -0.410 55.675 56.287 -0.337 0.000 0.860 17 K CB 1.463 33.814 32.500 -0.247 0.000 1.099 17 K HN 0.636 nan 8.250 nan 0.000 0.448 18 V N 3.303 122.911 119.914 -0.509 0.000 2.604 18 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 18 V C -1.456 174.391 176.094 -0.412 0.000 1.043 18 V CA -0.081 61.945 62.300 -0.456 0.000 0.888 18 V CB 2.125 33.652 31.823 -0.493 0.000 0.995 18 V HN 0.860 nan 8.190 nan 0.000 0.429 19 T N 5.861 120.318 114.554 -0.161 0.000 2.890 19 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 19 T C -0.663 174.004 174.700 -0.055 0.000 0.993 19 T CA -0.304 61.751 62.100 -0.074 0.000 0.979 19 T CB 1.377 70.210 68.868 -0.058 0.000 0.967 19 T HN 0.614 nan 8.240 nan 0.000 0.441 20 V N 5.563 125.422 119.914 -0.092 0.000 2.339 20 V HA 0.299 4.419 4.120 -0.000 0.000 0.261 20 V C 0.253 176.236 176.094 -0.186 0.000 1.058 20 V CA -0.593 61.566 62.300 -0.233 0.000 0.897 20 V CB -0.041 31.444 31.823 -0.564 0.000 1.052 20 V HN 0.735 nan 8.190 nan 0.000 0.480 21 L N 4.064 125.243 121.223 -0.074 0.000 2.371 21 L HA 0.602 4.942 4.340 -0.000 0.000 0.272 21 L C 1.237 178.130 176.870 0.038 0.000 1.124 21 L CA 0.238 55.068 54.840 -0.016 0.000 0.816 21 L CB 0.904 42.973 42.059 0.017 0.000 1.129 21 L HN 0.857 nan 8.230 nan 0.000 0.448 22 G N 3.594 112.416 108.800 0.036 0.000 2.248 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.263 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.263 22 G C -0.236 174.750 174.900 0.144 0.000 1.082 22 G CA -0.515 44.636 45.100 0.084 0.000 0.863 22 G HN 0.475 nan 8.290 nan 0.000 0.495 23 I N 1.136 121.750 120.570 0.074 0.000 2.396 23 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 23 I C 1.413 177.587 176.117 0.095 0.000 1.056 23 I CA 0.431 61.795 61.300 0.106 0.000 1.365 23 I CB 1.166 39.134 38.000 -0.053 0.000 1.407 23 I HN 0.438 nan 8.210 nan 0.000 0.509 24 S N 4.817 120.600 115.700 0.138 0.000 2.670 24 S HA -0.083 4.387 4.470 -0.000 0.000 0.308 24 S C 0.597 175.231 174.600 0.057 0.000 1.232 24 S CA -0.117 58.133 58.200 0.084 0.000 1.126 24 S CB -0.214 63.038 63.200 0.087 0.000 0.897 24 S HN 0.653 nan 8.310 nan 0.000 0.508 25 D N 2.679 123.096 120.400 0.029 0.000 2.540 25 D HA 0.435 5.075 4.640 -0.000 0.000 0.237 25 D C 0.300 176.612 176.300 0.021 0.000 1.181 25 D CA 0.622 54.632 54.000 0.016 0.000 1.119 25 D CB -0.631 40.166 40.800 -0.004 0.000 1.119 25 D HN 0.772 nan 8.370 nan 0.000 0.498 26 K N 2.169 122.588 120.400 0.031 0.000 2.527 26 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 26 K C -2.908 173.713 176.600 0.034 0.000 0.937 26 K CA -1.564 54.741 56.287 0.030 0.000 0.826 26 K CB 0.239 32.760 32.500 0.034 0.000 1.359 26 K HN 0.048 nan 8.250 nan 0.000 0.434 27 P HA 0.186 nan 4.420 nan 0.000 0.260 27 P C 0.965 178.287 177.300 0.036 0.000 1.172 27 P CA 2.143 65.260 63.100 0.028 0.000 0.760 27 P CB 0.573 32.286 31.700 0.021 0.000 0.773 28 G N 2.583 111.407 108.800 0.041 0.000 2.143 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 28 G C 0.933 175.875 174.900 0.071 0.000 0.981 28 G CA 0.427 45.557 45.100 0.050 0.000 0.665 28 G HN 0.515 nan 8.290 nan 0.000 0.528 29 E N 0.106 120.353 120.200 0.078 0.000 2.127 29 E HA 0.488 4.838 4.350 -0.000 0.000 0.191 29 E C 2.756 179.414 176.600 0.096 0.000 0.964 29 E CA 1.688 58.158 56.400 0.117 0.000 0.832 29 E CB -0.497 29.274 29.700 0.118 0.000 0.790 29 E HN 0.763 nan 8.360 nan 0.000 0.465 30 A N 1.160 124.015 122.820 0.059 0.000 1.917 30 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 30 A C 2.403 180.050 177.584 0.105 0.000 1.182 30 A CA 2.180 54.250 52.037 0.055 0.000 0.633 30 A CB -1.096 17.970 19.000 0.111 0.000 0.819 30 A HN 0.343 nan 8.150 nan 0.000 0.448 31 A N -0.391 122.497 122.820 0.114 0.000 1.884 31 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 31 A C 2.434 180.077 177.584 0.098 0.000 1.197 31 A CA 3.755 55.862 52.037 0.116 0.000 0.637 31 A CB -1.285 17.762 19.000 0.080 0.000 0.827 31 A HN 0.939 nan 8.150 nan 0.000 0.450 32 K N -0.814 119.654 120.400 0.112 0.000 2.077 32 K HA -0.170 4.150 4.320 -0.000 0.000 0.213 32 K C 2.085 178.756 176.600 0.119 0.000 1.051 32 K CA 2.279 58.666 56.287 0.166 0.000 0.929 32 K CB -1.756 30.939 32.500 0.325 0.000 0.715 32 K HN 0.441 nan 8.250 nan 0.000 0.451 33 V N -0.355 119.510 119.914 -0.082 0.000 2.237 33 V HA -0.165 3.955 4.120 -0.000 0.000 0.245 33 V C 2.468 178.276 176.094 -0.477 0.000 1.046 33 V CA 2.102 64.147 62.300 -0.426 0.000 1.007 33 V CB -0.664 30.606 31.823 -0.921 0.000 0.638 33 V HN 0.584 nan 8.190 nan 0.000 0.445 34 F N -0.617 119.220 119.950 -0.187 0.000 2.367 34 F HA 0.062 4.589 4.527 0.000 0.000 0.298 34 F C 2.467 178.204 175.800 -0.106 0.000 1.094 34 F CA 0.593 58.469 58.000 -0.207 0.000 1.409 34 F CB -0.515 38.361 39.000 -0.205 0.000 1.064 34 F HN -0.062 nan 8.300 nan 0.000 0.528 35 R N 1.331 121.883 120.500 0.086 0.000 2.094 35 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 35 R C 2.294 178.615 176.300 0.036 0.000 1.137 35 R CA 1.825 57.960 56.100 0.058 0.000 0.943 35 R CB -1.149 29.186 30.300 0.057 0.000 0.850 35 R HN 0.281 nan 8.270 nan 0.000 0.433 36 A N 0.635 123.468 122.820 0.021 0.000 1.933 36 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 36 A C 2.538 180.127 177.584 0.010 0.000 1.175 36 A CA 1.398 53.447 52.037 0.021 0.000 0.628 36 A CB -0.498 18.526 19.000 0.039 0.000 0.814 36 A HN 0.334 nan 8.150 nan 0.000 0.444 37 L N -0.977 120.234 121.223 -0.022 0.000 2.072 37 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 37 L C 3.116 180.006 176.870 0.034 0.000 1.079 37 L CA 0.893 55.732 54.840 -0.002 0.000 0.752 37 L CB -0.697 41.325 42.059 -0.062 0.000 0.906 37 L HN 0.416 nan 8.230 nan 0.000 0.436 38 A N 0.434 123.279 122.820 0.041 0.000 1.859 38 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 38 A C 1.930 179.532 177.584 0.031 0.000 1.198 38 A CA 2.287 54.347 52.037 0.039 0.000 0.629 38 A CB -0.765 18.258 19.000 0.039 0.000 0.830 38 A HN 0.378 nan 8.150 nan 0.000 0.446 39 D N -0.031 120.386 120.400 0.028 0.000 2.228 39 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 39 D C 1.796 178.111 176.300 0.024 0.000 0.988 39 D CA 1.423 55.437 54.000 0.023 0.000 0.864 39 D CB -0.354 40.459 40.800 0.022 0.000 0.928 39 D HN 0.472 nan 8.370 nan 0.000 0.469 40 A N 0.182 123.020 122.820 0.029 0.000 2.259 40 A HA -0.044 4.276 4.320 -0.000 0.000 0.208 40 A C 0.778 178.382 177.584 0.034 0.000 1.201 40 A CA 0.204 52.260 52.037 0.031 0.000 0.824 40 A CB -0.217 18.805 19.000 0.037 0.000 0.838 40 A HN 0.106 nan 8.150 nan 0.000 0.485 41 E N -3.126 117.093 120.200 0.032 0.000 2.586 41 E HA -0.276 4.074 4.350 -0.000 0.000 0.259 41 E C -0.051 176.575 176.600 0.042 0.000 1.107 41 E CA 0.903 57.323 56.400 0.032 0.000 0.754 41 E CB -2.232 27.484 29.700 0.026 0.000 1.335 41 E HN 0.941 nan 8.360 nan 0.000 0.411 42 I N 1.115 121.717 120.570 0.054 0.000 2.291 42 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 42 I C 0.558 176.725 176.117 0.084 0.000 1.050 42 I CA -0.301 61.045 61.300 0.076 0.000 1.245 42 I CB 0.953 39.011 38.000 0.097 0.000 1.405 42 I HN 0.119 nan 8.210 nan 0.000 0.478 43 N N 4.776 123.522 118.700 0.077 0.000 2.520 43 N HA 0.524 5.264 4.740 -0.000 0.000 0.273 43 N C -0.979 174.592 175.510 0.102 0.000 1.155 43 N CA -0.065 53.026 53.050 0.070 0.000 0.967 43 N CB 1.063 39.581 38.487 0.050 0.000 1.092 43 N HN 0.640 nan 8.380 nan 0.000 0.457 44 I N 2.221 122.845 120.570 0.090 0.000 2.525 44 I HA 0.171 4.341 4.170 -0.000 0.000 0.301 44 I C 0.879 177.043 176.117 0.078 0.000 0.992 44 I CA -0.377 61.002 61.300 0.132 0.000 1.162 44 I CB 1.866 39.935 38.000 0.115 0.000 1.332 44 I HN 0.629 nan 8.210 nan 0.000 0.458 45 D N 3.195 123.657 120.400 0.104 0.000 2.931 45 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 45 D C 0.236 176.567 176.300 0.051 0.000 1.494 45 D CA 0.367 54.402 54.000 0.057 0.000 1.260 45 D CB 0.278 41.110 40.800 0.054 0.000 0.953 45 D HN 0.296 nan 8.370 nan 0.000 0.240 46 M N 0.630 120.273 119.600 0.071 0.000 2.241 46 M HA 0.398 4.878 4.480 -0.000 0.000 0.335 46 M C -0.813 175.558 176.300 0.117 0.000 1.122 46 M CA -0.327 55.010 55.300 0.061 0.000 1.164 46 M CB 1.827 34.455 32.600 0.045 0.000 1.459 46 M HN -0.033 nan 8.290 nan 0.000 0.461 47 V N 3.287 123.244 119.914 0.073 0.000 2.777 47 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 47 V C -0.963 175.176 176.094 0.074 0.000 1.112 47 V CA -0.773 61.598 62.300 0.118 0.000 0.917 47 V CB 2.041 33.857 31.823 -0.010 0.000 1.018 47 V HN 0.651 nan 8.190 nan 0.000 0.426 48 L N 3.012 124.296 121.223 0.101 0.000 2.350 48 L HA 0.729 5.069 4.340 -0.000 0.000 0.260 48 L C -0.458 176.455 176.870 0.073 0.000 1.015 48 L CA -0.226 54.651 54.840 0.061 0.000 0.821 48 L CB 2.161 44.245 42.059 0.041 0.000 1.370 48 L HN 0.801 nan 8.230 nan 0.000 0.416 49 Q N 0.992 120.821 119.800 0.049 0.000 2.377 49 Q HA 0.385 4.725 4.340 -0.000 0.000 0.271 49 Q C -0.669 175.351 176.000 0.033 0.000 1.077 49 Q CA -0.752 55.076 55.803 0.042 0.000 0.820 49 Q CB 1.573 30.334 28.738 0.037 0.000 1.347 49 Q HN 0.549 nan 8.270 nan 0.000 0.444 50 N N 2.021 120.736 118.700 0.025 0.000 2.030 50 N HA -0.132 4.608 4.740 -0.000 0.000 0.292 50 N C 1.167 176.708 175.510 0.052 0.000 1.315 50 N CA 0.716 53.783 53.050 0.029 0.000 0.810 50 N CB 0.812 39.299 38.487 0.000 0.000 1.048 50 N HN 0.596 nan 8.380 nan 0.000 0.492 51 V N 2.273 122.233 119.914 0.078 0.000 2.720 51 V HA -0.022 4.098 4.120 -0.000 0.000 0.256 51 V C 0.448 176.661 176.094 0.198 0.000 1.082 51 V CA 1.222 63.585 62.300 0.105 0.000 1.101 51 V CB -0.590 31.287 31.823 0.090 0.000 0.693 51 V HN 0.537 nan 8.190 nan 0.000 0.479 52 F N 0.923 120.877 119.950 0.005 0.000 3.361 52 F HA 0.624 5.151 4.527 -0.000 0.000 0.390 52 F C 0.306 176.111 175.800 0.008 0.000 1.251 52 F CA -0.967 57.036 58.000 0.006 0.000 1.260 52 F CB 0.627 39.630 39.000 0.005 0.000 1.847 52 F HN 0.055 nan 8.300 nan 0.000 0.673 59 T N 0.222 114.769 114.554 -0.012 0.000 2.645 59 T HA 0.737 5.087 4.350 -0.000 0.000 0.300 59 T C -1.951 172.733 174.700 -0.027 0.000 1.210 59 T CA -0.322 61.760 62.100 -0.031 0.000 1.034 59 T CB 1.593 70.440 68.868 -0.035 0.000 1.537 59 T HN 0.724 nan 8.240 nan 0.000 0.492 60 D N 0.626 121.007 120.400 -0.032 0.000 2.547 60 D HA 0.636 5.276 4.640 -0.000 0.000 0.231 60 D C -0.809 175.472 176.300 -0.031 0.000 1.099 60 D CA -0.300 53.674 54.000 -0.043 0.000 0.901 60 D CB 2.043 42.827 40.800 -0.027 0.000 1.478 60 D HN 0.527 nan 8.370 nan 0.000 0.471 61 I N 0.130 120.674 120.570 -0.043 0.000 2.686 61 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 61 I C -0.383 175.774 176.117 0.067 0.000 1.114 61 I CA -0.489 60.825 61.300 0.025 0.000 1.038 61 I CB 2.622 40.641 38.000 0.032 0.000 1.238 61 I HN 0.056 nan 8.210 nan 0.000 0.420 62 T N 5.317 119.945 114.554 0.124 0.000 2.863 62 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 62 T C -0.945 173.926 174.700 0.286 0.000 1.009 62 T CA -0.376 61.796 62.100 0.120 0.000 0.989 62 T CB 1.118 69.999 68.868 0.022 0.000 1.004 62 T HN 0.403 nan 8.240 nan 0.000 0.455 63 F N 0.038 120.033 119.950 0.075 0.000 2.603 63 F HA 0.857 5.384 4.527 -0.000 0.000 0.317 63 F C 0.004 175.848 175.800 0.074 0.000 1.066 63 F CA -1.147 56.930 58.000 0.129 0.000 0.941 63 F CB 1.263 40.445 39.000 0.303 0.000 1.291 63 F HN 0.516 nan 8.300 nan 0.000 0.472 64 T N -0.504 114.133 114.554 0.138 0.000 2.912 64 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 64 T C -0.488 174.301 174.700 0.149 0.000 1.030 64 T CA -0.478 61.634 62.100 0.020 0.000 1.020 64 T CB 1.291 70.167 68.868 0.012 0.000 1.056 64 T HN 1.529 nan 8.240 nan 0.000 0.480 65 C N -0.591 118.764 119.300 0.091 0.000 3.332 65 C HA 0.825 5.285 4.460 -0.000 0.000 0.329 65 C C -3.103 171.940 174.990 0.089 0.000 1.434 65 C CA -2.228 56.877 59.018 0.145 0.000 1.314 65 C CB 0.477 28.361 27.740 0.240 0.000 1.664 65 C HN 0.676 nan 8.230 nan 0.000 0.457 66 P HA 0.216 nan 4.420 nan 0.000 0.264 66 P C 0.676 178.025 177.300 0.082 0.000 1.193 66 P CA 0.429 63.572 63.100 0.071 0.000 0.763 66 P CB 0.386 32.126 31.700 0.067 0.000 0.810 67 R N 2.863 123.404 120.500 0.068 0.000 2.113 67 R HA -0.229 4.111 4.340 -0.000 0.000 0.244 67 R C 2.502 178.864 176.300 0.103 0.000 1.142 67 R CA 2.314 58.470 56.100 0.093 0.000 0.953 67 R CB -1.335 29.003 30.300 0.063 0.000 0.860 67 R HN 0.590 nan 8.270 nan 0.000 0.438 68 S N 1.280 117.022 115.700 0.070 0.000 2.407 68 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 68 S C 1.450 176.084 174.600 0.056 0.000 1.036 68 S CA 1.918 60.152 58.200 0.056 0.000 1.013 68 S CB -0.213 63.013 63.200 0.044 0.000 0.820 68 S HN 0.271 nan 8.310 nan 0.000 0.476 69 D N 0.043 120.487 120.400 0.073 0.000 2.368 69 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 69 D C 1.714 178.071 176.300 0.094 0.000 1.112 69 D CA 0.536 54.581 54.000 0.075 0.000 0.834 69 D CB 0.106 40.958 40.800 0.087 0.000 0.953 69 D HN 0.467 nan 8.370 nan 0.000 0.505 70 G N 1.065 109.938 108.800 0.120 0.000 2.394 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 70 G C 1.829 176.688 174.900 -0.070 0.000 1.176 70 G CA 0.181 45.413 45.100 0.219 0.000 0.786 70 G HN 0.114 nan 8.290 nan 0.000 0.533 71 R N 0.121 120.462 120.500 -0.265 0.000 2.075 71 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 71 R C 2.575 178.744 176.300 -0.219 0.000 1.126 71 R CA 1.269 57.091 56.100 -0.463 0.000 0.963 71 R CB -0.372 29.750 30.300 -0.297 0.000 0.858 71 R HN 0.308 nan 8.270 nan 0.000 0.435 72 R N -0.231 120.215 120.500 -0.091 0.000 2.105 72 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 72 R C 1.889 178.196 176.300 0.011 0.000 1.135 72 R CA 1.575 57.658 56.100 -0.028 0.000 0.967 72 R CB -0.272 30.030 30.300 0.004 0.000 0.861 72 R HN 0.291 nan 8.270 nan 0.000 0.442 73 A N 1.216 124.065 122.820 0.049 0.000 1.858 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 73 A C 2.226 179.883 177.584 0.123 0.000 1.190 73 A CA 1.544 53.668 52.037 0.145 0.000 0.617 73 A CB -0.611 18.555 19.000 0.277 0.000 0.827 73 A HN 0.509 nan 8.150 nan 0.000 0.443 74 M N -0.862 118.756 119.600 0.030 0.000 2.080 74 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 74 M C 2.053 178.361 176.300 0.014 0.000 1.068 74 M CA 2.545 57.850 55.300 0.008 0.000 1.109 74 M CB -0.221 32.295 32.600 -0.140 0.000 1.342 74 M HN 0.511 nan 8.290 nan 0.000 0.405 75 E N 0.437 120.622 120.200 -0.025 0.000 2.085 75 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 75 E C 1.611 178.228 176.600 0.029 0.000 0.994 75 E CA 1.766 58.160 56.400 -0.009 0.000 0.801 75 E CB -0.245 29.439 29.700 -0.028 0.000 0.743 75 E HN 0.522 nan 8.360 nan 0.000 0.453 76 I N -0.016 120.580 120.570 0.044 0.000 2.163 76 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 76 I C 1.862 178.038 176.117 0.099 0.000 1.085 76 I CA 0.927 62.263 61.300 0.060 0.000 1.347 76 I CB -0.350 37.686 38.000 0.060 0.000 1.044 76 I HN 0.224 nan 8.210 nan 0.000 0.408 77 L N 0.477 121.785 121.223 0.142 0.000 2.156 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 77 L C 2.635 179.678 176.870 0.288 0.000 1.095 77 L CA 1.974 56.970 54.840 0.259 0.000 0.770 77 L CB -1.680 40.515 42.059 0.227 0.000 0.914 77 L HN 0.288 nan 8.230 nan 0.000 0.439 78 K N -0.257 120.241 120.400 0.164 0.000 2.283 78 K HA -0.171 4.149 4.320 -0.000 0.000 0.202 78 K C 2.179 178.810 176.600 0.050 0.000 1.048 78 K CA 1.567 57.923 56.287 0.114 0.000 0.948 78 K CB -0.518 32.022 32.500 0.066 0.000 0.742 78 K HN 0.203 nan 8.250 nan 0.000 0.458 79 K N 1.025 121.448 120.400 0.038 0.000 2.025 79 K HA -0.010 4.310 4.320 -0.000 0.000 0.207 79 K C 1.543 178.107 176.600 -0.060 0.000 1.049 79 K CA 1.340 57.623 56.287 -0.007 0.000 0.933 79 K CB -0.048 32.453 32.500 0.001 0.000 0.714 79 K HN 0.400 nan 8.250 nan 0.000 0.438 80 L N 1.427 122.604 121.223 -0.076 0.000 2.737 80 L HA 0.244 4.584 4.340 -0.000 0.000 0.236 80 L C 1.425 177.964 176.870 -0.553 0.000 1.219 80 L CA 0.493 55.183 54.840 -0.249 0.000 1.021 80 L CB -1.054 40.872 42.059 -0.222 0.000 1.291 80 L HN 0.378 nan 8.230 nan 0.000 0.470 81 Q N 0.683 120.282 119.800 -0.335 0.000 2.387 81 Q HA 0.069 4.409 4.340 -0.000 0.000 0.208 81 Q C 2.086 177.960 176.000 -0.210 0.000 0.935 81 Q CA 1.171 56.751 55.803 -0.372 0.000 0.891 81 Q CB -0.074 28.647 28.738 -0.028 0.000 1.007 81 Q HN 0.228 nan 8.270 nan 0.000 0.548 82 V N 0.708 120.551 119.914 -0.119 0.000 2.594 82 V HA -0.046 4.074 4.120 -0.000 0.000 0.253 82 V C 1.361 177.393 176.094 -0.103 0.000 1.069 82 V CA 2.465 64.715 62.300 -0.083 0.000 1.082 82 V CB -1.153 30.641 31.823 -0.049 0.000 0.680 82 V HN 0.560 nan 8.190 nan 0.000 0.469 87 T N -2.407 112.310 114.554 0.271 0.000 2.901 87 T HA 0.199 4.549 4.350 -0.000 0.000 0.252 87 T C 0.164 174.956 174.700 0.154 0.000 1.035 87 T CA 1.384 63.571 62.100 0.146 0.000 1.142 87 T CB -0.098 68.827 68.868 0.095 0.000 0.869 87 T HN 0.481 nan 8.240 nan 0.000 0.442 88 N N -0.241 118.568 118.700 0.181 0.000 2.277 88 N HA 0.512 5.252 4.740 -0.000 0.000 0.286 88 N C -1.940 173.652 175.510 0.136 0.000 1.140 88 N CA -0.909 52.221 53.050 0.133 0.000 0.799 88 N CB 2.802 41.334 38.487 0.075 0.000 1.596 88 N HN 0.263 nan 8.380 nan 0.000 0.473 89 V N 1.014 120.998 119.914 0.116 0.000 2.531 89 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 89 V C -0.928 175.206 176.094 0.066 0.000 1.034 89 V CA -0.612 61.736 62.300 0.080 0.000 0.865 89 V CB 1.085 32.978 31.823 0.117 0.000 0.995 89 V HN 0.490 nan 8.190 nan 0.000 0.424 90 L N 4.949 126.198 121.223 0.044 0.000 2.313 90 L HA 0.743 5.083 4.340 -0.000 0.000 0.268 90 L C -0.940 175.986 176.870 0.093 0.000 1.010 90 L CA -0.859 54.014 54.840 0.055 0.000 0.814 90 L CB 2.107 44.177 42.059 0.018 0.000 1.304 90 L HN 0.822 nan 8.230 nan 0.000 0.441 91 Y N 0.541 120.807 120.300 -0.057 0.000 2.534 91 Y HA 0.535 5.085 4.550 -0.000 0.000 0.345 91 Y C -1.658 174.207 175.900 -0.060 0.000 1.031 91 Y CA -1.036 57.020 58.100 -0.074 0.000 1.022 91 Y CB 2.075 40.502 38.460 -0.055 0.000 1.292 91 Y HN 0.576 nan 8.280 nan 0.000 0.459 92 D N 3.159 123.057 120.400 -0.836 0.000 2.484 92 D HA 0.163 4.803 4.640 -0.000 0.000 0.206 92 D C -1.327 174.566 176.300 -0.677 0.000 1.322 92 D CA -0.462 53.217 54.000 -0.535 0.000 0.913 92 D CB 0.902 41.538 40.800 -0.273 0.000 1.559 92 D HN 0.625 nan 8.370 nan 0.000 0.565 93 D N 2.246 122.350 120.400 -0.492 0.000 2.440 93 D HA 0.065 4.705 4.640 -0.000 0.000 0.216 93 D C 0.469 176.686 176.300 -0.138 0.000 1.150 93 D CA -0.020 53.794 54.000 -0.309 0.000 0.832 93 D CB 0.114 40.839 40.800 -0.125 0.000 0.992 93 D HN 0.382 nan 8.370 nan 0.000 0.502 94 Q N 0.867 120.592 119.800 -0.124 0.000 2.302 94 Q HA 0.295 4.635 4.340 -0.000 0.000 0.332 94 Q C -1.048 174.910 176.000 -0.070 0.000 0.913 94 Q CA -0.267 55.494 55.803 -0.071 0.000 1.098 94 Q CB 0.505 29.214 28.738 -0.048 0.000 1.236 94 Q HN 0.014 nan 8.270 nan 0.000 0.436 95 V N 0.174 120.036 119.914 -0.087 0.000 2.481 95 V HA 0.673 4.793 4.120 -0.000 0.000 0.286 95 V C 0.574 176.642 176.094 -0.044 0.000 1.042 95 V CA -0.594 61.664 62.300 -0.070 0.000 0.928 95 V CB 1.563 33.330 31.823 -0.092 0.000 0.986 95 V HN 0.408 nan 8.190 nan 0.000 0.462 96 G N 2.828 111.612 108.800 -0.026 0.000 2.416 96 G HA2 0.587 4.547 3.960 -0.000 0.000 0.329 96 G HA3 0.587 4.547 3.960 -0.000 0.000 0.329 96 G C -0.919 173.981 174.900 0.000 0.000 1.173 96 G CA -0.647 44.447 45.100 -0.010 0.000 0.929 96 G HN 0.643 nan 8.290 nan 0.000 0.475 97 K N 1.707 122.112 120.400 0.008 0.000 2.293 97 K HA 0.559 4.879 4.320 -0.000 0.000 0.267 97 K C -1.226 175.396 176.600 0.038 0.000 1.010 97 K CA -0.554 55.745 56.287 0.021 0.000 0.875 97 K CB 1.857 34.365 32.500 0.014 0.000 1.106 97 K HN 0.297 nan 8.250 nan 0.000 0.450 98 V N 3.060 123.013 119.914 0.065 0.000 2.715 98 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 98 V C -1.190 174.988 176.094 0.141 0.000 1.054 98 V CA -0.241 62.116 62.300 0.095 0.000 0.928 98 V CB 2.191 34.070 31.823 0.092 0.000 1.007 98 V HN 0.926 nan 8.190 nan 0.000 0.437 99 S N 5.693 121.470 115.700 0.128 0.000 2.549 99 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 99 S C -1.089 173.597 174.600 0.144 0.000 1.109 99 S CA -0.502 57.757 58.200 0.098 0.000 0.905 99 S CB 1.789 65.006 63.200 0.028 0.000 1.081 99 S HN 0.824 nan 8.310 nan 0.000 0.477 100 L N 3.215 124.512 121.223 0.122 0.000 2.298 100 L HA 0.760 5.100 4.340 -0.000 0.000 0.284 100 L C -0.990 175.896 176.870 0.027 0.000 1.013 100 L CA -0.565 54.350 54.840 0.125 0.000 0.824 100 L CB 1.069 43.287 42.059 0.265 0.000 1.221 100 L HN 0.533 nan 8.230 nan 0.000 0.418 101 V N 5.428 125.361 119.914 0.031 0.000 2.630 101 V HA 1.033 5.153 4.120 -0.000 0.000 0.305 101 V C 0.155 176.259 176.094 0.016 0.000 1.046 101 V CA 0.610 62.917 62.300 0.012 0.000 0.934 101 V CB 1.614 33.445 31.823 0.013 0.000 1.003 101 V HN 1.007 nan 8.190 nan 0.000 0.451 111 V N 1.475 121.405 119.914 0.027 0.000 2.231 111 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 111 V C 2.713 178.848 176.094 0.067 0.000 1.054 111 V CA 4.197 66.523 62.300 0.043 0.000 1.015 111 V CB -1.479 30.359 31.823 0.024 0.000 0.638 111 V HN 0.394 nan 8.190 nan 0.000 0.444 112 T N 0.198 114.770 114.554 0.030 0.000 2.720 112 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 112 T C 2.289 177.038 174.700 0.082 0.000 1.037 112 T CA 2.211 64.326 62.100 0.025 0.000 1.144 112 T CB -0.501 68.356 68.868 -0.019 0.000 0.864 112 T HN 0.982 nan 8.240 nan 0.000 0.444 113 A N 1.630 124.484 122.820 0.057 0.000 1.865 113 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 113 A C 2.207 179.835 177.584 0.073 0.000 1.191 113 A CA 1.968 54.038 52.037 0.055 0.000 0.623 113 A CB -0.708 18.311 19.000 0.032 0.000 0.826 113 A HN 0.590 nan 8.150 nan 0.000 0.444 114 E N -1.462 118.780 120.200 0.071 0.000 2.077 114 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 114 E C 1.748 178.389 176.600 0.069 0.000 0.989 114 E CA 1.257 57.689 56.400 0.053 0.000 0.800 114 E CB -0.299 29.426 29.700 0.042 0.000 0.746 114 E HN 0.687 nan 8.360 nan 0.000 0.452 115 F N 1.164 121.101 119.950 -0.023 0.000 2.091 115 F HA -0.301 4.226 4.527 0.000 0.000 0.299 115 F C 2.167 177.952 175.800 -0.025 0.000 1.103 115 F CA 1.409 59.392 58.000 -0.029 0.000 1.228 115 F CB 0.017 39.000 39.000 -0.028 0.000 0.984 115 F HN -0.024 nan 8.300 nan 0.000 0.477 116 M N 0.149 119.916 119.600 0.278 0.000 2.065 116 M HA -0.229 4.251 4.480 -0.000 0.000 0.259 116 M C 2.078 178.396 176.300 0.031 0.000 1.069 116 M CA 1.814 57.209 55.300 0.158 0.000 1.110 116 M CB -1.507 31.164 32.600 0.118 0.000 1.328 116 M HN 0.248 nan 8.290 nan 0.000 0.405 117 E N 0.301 120.512 120.200 0.018 0.000 2.153 117 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 117 E C 2.083 178.655 176.600 -0.047 0.000 0.988 117 E CA 1.101 57.495 56.400 -0.010 0.000 0.811 117 E CB -0.115 29.584 29.700 -0.001 0.000 0.746 117 E HN 0.515 nan 8.360 nan 0.000 0.466 118 A N 0.621 123.388 122.820 -0.089 0.000 1.898 118 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 118 A C 1.994 179.492 177.584 -0.143 0.000 1.181 118 A CA 0.981 52.941 52.037 -0.127 0.000 0.620 118 A CB -0.258 18.628 19.000 -0.189 0.000 0.819 118 A HN 0.108 nan 8.150 nan 0.000 0.442 119 L N -0.202 120.913 121.223 -0.179 0.000 2.313 119 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 119 L C 2.421 179.246 176.870 -0.076 0.000 1.119 119 L CA 1.676 56.426 54.840 -0.150 0.000 0.809 119 L CB -0.392 41.561 42.059 -0.176 0.000 0.933 119 L HN 0.607 nan 8.230 nan 0.000 0.449 120 R N -1.636 118.831 120.500 -0.054 0.000 2.246 120 R HA 0.048 4.388 4.340 -0.000 0.000 0.199 120 R C 1.342 177.625 176.300 -0.029 0.000 0.984 120 R CA 0.787 56.869 56.100 -0.030 0.000 1.015 120 R CB -0.711 29.580 30.300 -0.015 0.000 0.930 120 R HN 0.118 nan 8.270 nan 0.000 0.475 121 D N 0.912 121.290 120.400 -0.037 0.000 2.149 121 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 121 D C 1.613 177.894 176.300 -0.030 0.000 0.972 121 D CA 1.818 55.800 54.000 -0.031 0.000 0.835 121 D CB 0.151 40.932 40.800 -0.033 0.000 0.966 121 D HN 0.283 nan 8.370 nan 0.000 0.476 122 V N -1.591 118.299 119.914 -0.040 0.000 3.620 122 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 122 V C 0.265 176.341 176.094 -0.030 0.000 1.288 122 V CA -0.148 62.131 62.300 -0.035 0.000 1.178 122 V CB -0.778 31.019 31.823 -0.044 0.000 0.986 122 V HN 0.076 nan 8.190 nan 0.000 0.431 123 N N 0.094 118.777 118.700 -0.027 0.000 2.740 123 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 123 N C -0.164 175.334 175.510 -0.020 0.000 1.062 123 N CA 1.026 54.064 53.050 -0.020 0.000 0.704 123 N CB -1.071 37.407 38.487 -0.015 0.000 0.968 123 N HN 0.553 nan 8.380 nan 0.000 0.547 124 V N 1.160 121.058 119.914 -0.027 0.000 2.394 124 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 124 V C 0.641 176.727 176.094 -0.013 0.000 1.031 124 V CA -0.784 61.502 62.300 -0.024 0.000 0.881 124 V CB 1.789 33.590 31.823 -0.035 0.000 0.982 124 V HN 0.233 nan 8.190 nan 0.000 0.451 125 N N 3.702 122.398 118.700 -0.006 0.000 2.430 125 N HA 0.392 5.132 4.740 -0.000 0.000 0.265 125 N C -0.618 174.899 175.510 0.011 0.000 1.100 125 N CA -0.342 52.710 53.050 0.002 0.000 0.961 125 N CB 0.653 39.140 38.487 -0.000 0.000 1.075 125 N HN 0.565 nan 8.380 nan 0.000 0.478 126 I N 2.933 123.518 120.570 0.025 0.000 2.416 126 I HA 0.066 4.236 4.170 -0.000 0.000 0.288 126 I C 1.323 177.455 176.117 0.024 0.000 1.051 126 I CA 0.279 61.603 61.300 0.040 0.000 1.375 126 I CB 1.061 39.102 38.000 0.068 0.000 1.407 126 I HN 0.677 nan 8.210 nan 0.000 0.516 127 E N 5.058 125.269 120.200 0.017 0.000 2.110 127 E HA 0.211 4.561 4.350 -0.000 0.000 0.193 127 E C 0.083 176.686 176.600 0.005 0.000 0.950 127 E CA 0.276 56.679 56.400 0.005 0.000 0.840 127 E CB 0.509 30.205 29.700 -0.007 0.000 0.809 127 E HN 0.463 nan 8.360 nan 0.000 0.465 128 L N 1.554 122.781 121.223 0.006 0.000 2.365 128 L HA 0.500 4.840 4.340 -0.000 0.000 0.273 128 L C -1.391 175.482 176.870 0.005 0.000 1.000 128 L CA -0.581 54.261 54.840 0.003 0.000 0.819 128 L CB 1.522 43.578 42.059 -0.004 0.000 1.284 128 L HN -0.034 nan 8.230 nan 0.000 0.418 129 I N 3.463 124.030 120.570 -0.004 0.000 2.474 129 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 129 I C -0.512 175.584 176.117 -0.036 0.000 1.005 129 I CA -0.476 60.809 61.300 -0.025 0.000 1.113 129 I CB 2.046 40.029 38.000 -0.027 0.000 1.289 129 I HN 0.535 nan 8.210 nan 0.000 0.436 130 S N 3.682 119.345 115.700 -0.061 0.000 2.706 130 S HA 0.578 5.048 4.470 -0.000 0.000 0.270 130 S C -0.686 173.862 174.600 -0.087 0.000 1.163 130 S CA -0.448 57.718 58.200 -0.057 0.000 1.042 130 S CB 1.161 64.341 63.200 -0.035 0.000 1.079 130 S HN 0.819 nan 8.310 nan 0.000 0.474 131 T N 1.152 115.655 114.554 -0.086 0.000 2.906 131 T HA 0.885 5.234 4.350 -0.000 0.000 0.295 131 T C -0.195 174.460 174.700 -0.074 0.000 1.075 131 T CA -0.258 61.779 62.100 -0.106 0.000 1.005 131 T CB 1.703 70.487 68.868 -0.140 0.000 1.136 131 T HN 0.927 nan 8.240 nan 0.000 0.498 132 S N 0.656 116.312 115.700 -0.073 0.000 2.851 132 S HA 0.498 4.968 4.470 -0.000 0.000 0.317 132 S C 0.517 175.084 174.600 -0.054 0.000 1.144 132 S CA -0.950 57.218 58.200 -0.053 0.000 0.862 132 S CB 1.162 64.336 63.200 -0.043 0.000 1.259 132 S HN 0.779 nan 8.310 nan 0.000 0.564 133 E N 0.194 120.371 120.200 -0.039 0.000 2.482 133 E HA 0.077 4.427 4.350 -0.000 0.000 0.196 133 E C 1.194 177.775 176.600 -0.031 0.000 1.047 133 E CA 0.902 57.282 56.400 -0.034 0.000 0.869 133 E CB -0.466 29.219 29.700 -0.024 0.000 0.836 133 E HN 0.689 nan 8.360 nan 0.000 0.520 134 I N -2.763 117.786 120.570 -0.034 0.000 4.082 134 I HA 0.319 4.489 4.170 -0.000 0.000 0.337 134 I C 0.460 176.557 176.117 -0.034 0.000 1.352 134 I CA -0.416 60.868 61.300 -0.027 0.000 1.097 134 I CB 0.650 38.638 38.000 -0.021 0.000 1.048 134 I HN -0.201 nan 8.210 nan 0.000 0.393 135 R N 1.575 122.042 120.500 -0.055 0.000 2.633 135 R HA 0.532 4.872 4.340 -0.000 0.000 0.255 135 R C -2.065 174.156 176.300 -0.131 0.000 1.106 135 R CA -0.590 55.467 56.100 -0.072 0.000 0.959 135 R CB 2.185 32.453 30.300 -0.053 0.000 1.259 135 R HN 0.213 nan 8.270 nan 0.000 0.453 136 I N 3.054 123.501 120.570 -0.205 0.000 2.371 136 I HA 0.253 4.423 4.170 -0.000 0.000 0.282 136 I C -0.289 175.608 176.117 -0.367 0.000 1.031 136 I CA -0.356 60.706 61.300 -0.396 0.000 1.180 136 I CB 1.880 39.412 38.000 -0.781 0.000 1.336 136 I HN 0.422 nan 8.210 nan 0.000 0.467 137 S N 5.405 120.970 115.700 -0.225 0.000 2.525 137 S HA 0.731 5.201 4.470 -0.000 0.000 0.290 137 S C -0.290 174.251 174.600 -0.098 0.000 1.152 137 S CA -0.616 57.515 58.200 -0.115 0.000 1.072 137 S CB 1.969 65.133 63.200 -0.060 0.000 1.027 137 S HN 0.465 nan 8.310 nan 0.000 0.500 138 V N 1.396 121.310 119.914 -0.001 0.000 3.114 138 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 138 V C -1.419 174.703 176.094 0.046 0.000 1.168 138 V CA -1.029 61.296 62.300 0.041 0.000 1.015 138 V CB 1.556 33.468 31.823 0.148 0.000 1.050 138 V HN 0.724 nan 8.190 nan 0.000 0.433 139 L N 3.256 124.497 121.223 0.029 0.000 2.329 139 L HA 0.731 5.071 4.340 -0.000 0.000 0.279 139 L C -0.890 175.989 176.870 0.014 0.000 1.014 139 L CA -0.452 54.396 54.840 0.013 0.000 0.814 139 L CB 1.750 43.803 42.059 -0.009 0.000 1.257 139 L HN 0.603 nan 8.230 nan 0.000 0.424 140 I N 1.813 122.387 120.570 0.006 0.000 3.191 140 I HA 0.419 4.589 4.170 -0.000 0.000 0.313 140 I C -0.220 175.890 176.117 -0.012 0.000 1.193 140 I CA -0.664 60.638 61.300 0.003 0.000 0.968 140 I CB 2.049 40.056 38.000 0.011 0.000 1.262 140 I HN 0.398 nan 8.210 nan 0.000 0.456 141 R N 2.139 122.631 120.500 -0.015 0.000 2.570 141 R HA 0.028 4.368 4.340 -0.000 0.000 0.277 141 R C 1.109 177.399 176.300 -0.018 0.000 1.039 141 R CA 0.253 56.341 56.100 -0.020 0.000 1.065 141 R CB 0.192 30.481 30.300 -0.018 0.000 0.964 141 R HN 0.713 nan 8.270 nan 0.000 0.428 142 E N 2.050 122.237 120.200 -0.022 0.000 2.130 142 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 142 E C 0.341 176.935 176.600 -0.011 0.000 0.998 142 E CA 1.778 58.169 56.400 -0.016 0.000 0.806 142 E CB 0.232 29.921 29.700 -0.019 0.000 0.738 142 E HN 0.480 nan 8.360 nan 0.000 0.459 143 D N 0.316 120.709 120.400 -0.012 0.000 2.133 143 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 143 D C 1.366 177.660 176.300 -0.009 0.000 1.001 143 D CA 1.927 55.922 54.000 -0.010 0.000 0.844 143 D CB -0.490 40.304 40.800 -0.010 0.000 0.944 143 D HN 0.506 nan 8.370 nan 0.000 0.447 144 D N -0.332 120.061 120.400 -0.012 0.000 2.352 144 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 144 D C 1.880 178.171 176.300 -0.015 0.000 1.148 144 D CA -0.072 53.919 54.000 -0.014 0.000 0.844 144 D CB -0.719 40.071 40.800 -0.017 0.000 0.933 144 D HN 0.122 nan 8.370 nan 0.000 0.507 145 L N -0.474 120.744 121.223 -0.009 0.000 2.072 145 L HA -0.000 4.340 4.340 -0.000 0.000 0.205 145 L C 1.855 178.722 176.870 -0.004 0.000 1.079 145 L CA 1.253 56.090 54.840 -0.005 0.000 0.752 145 L CB 0.045 42.105 42.059 0.001 0.000 0.906 145 L HN 0.153 nan 8.230 nan 0.000 0.436 146 D N 0.254 120.654 120.400 -0.000 0.000 2.149 146 D HA -0.008 4.632 4.640 -0.000 0.000 0.201 146 D C 1.041 177.342 176.300 0.001 0.000 0.972 146 D CA 0.794 54.798 54.000 0.007 0.000 0.835 146 D CB -0.049 40.755 40.800 0.007 0.000 0.966 146 D HN 0.288 nan 8.370 nan 0.000 0.476 147 A N -0.371 122.443 122.820 -0.011 0.000 2.327 147 A HA 0.513 4.833 4.320 -0.000 0.000 0.255 147 A C 1.488 179.045 177.584 -0.045 0.000 1.099 147 A CA 0.450 52.473 52.037 -0.023 0.000 0.801 147 A CB 0.211 19.197 19.000 -0.024 0.000 1.062 147 A HN 0.435 nan 8.150 nan 0.000 0.496 148 A N -0.721 122.057 122.820 -0.072 0.000 1.282 148 A HA -0.147 4.173 4.320 -0.000 0.000 0.224 148 A C 2.306 179.796 177.584 -0.158 0.000 0.457 148 A CA 2.962 54.922 52.037 -0.129 0.000 1.095 148 A CB -2.187 16.741 19.000 -0.120 0.000 1.470 148 A HN 2.571 nan 8.150 nan 0.000 0.723 149 A N -0.795 121.959 122.820 -0.110 0.000 1.917 149 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 149 A C 2.494 180.039 177.584 -0.065 0.000 1.182 149 A CA 3.981 55.954 52.037 -0.108 0.000 0.633 149 A CB -1.187 17.807 19.000 -0.010 0.000 0.819 149 A HN 2.171 nan 8.150 nan 0.000 0.448 150 R N -0.887 119.628 120.500 0.025 0.000 2.062 150 R HA 0.181 4.521 4.340 -0.000 0.000 0.231 150 R C 2.640 178.958 176.300 0.028 0.000 1.136 150 R CA 2.204 58.362 56.100 0.097 0.000 0.948 150 R CB -1.756 28.573 30.300 0.047 0.000 0.845 150 R HN 1.025 nan 8.270 nan 0.000 0.430 151 A N 0.989 123.780 122.820 -0.048 0.000 1.917 151 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 151 A C 2.481 179.991 177.584 -0.122 0.000 1.182 151 A CA 1.634 53.623 52.037 -0.079 0.000 0.633 151 A CB -0.442 18.493 19.000 -0.108 0.000 0.819 151 A HN 0.476 nan 8.150 nan 0.000 0.448 152 L N -0.717 120.373 121.223 -0.222 0.000 2.275 152 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 152 L C 1.288 178.000 176.870 -0.262 0.000 1.119 152 L CA 0.179 54.841 54.840 -0.297 0.000 0.790 152 L CB -0.502 41.311 42.059 -0.411 0.000 0.919 152 L HN 0.462 nan 8.230 nan 0.000 0.443 153 H N 0.000 119.044 119.070 -0.043 0.000 2.539 153 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 153 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 153 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 153 H HN 0.000 nan 8.280 nan 0.000 0.496