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 3oj6_1_C DATA FIRST_RESID 4 DATA SEQUENCE EPLSAAGQNL IDTATSVING IPVSDFYSVA SAAISDDGRV FSGVNVYHFN DATA SEQUENCE GGPCAELVVL GVAAAAGATK LTHIVAIANE GRGILSPCGR CRQVLADLHP DATA SEQUENCE GIKAIVIGKE GPKMVAVEEL LPSIYAWD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.618 176.600 0.030 0.000 1.382 4 E CA 0.000 56.416 56.400 0.026 0.000 0.976 4 E CB 0.000 29.719 29.700 0.032 0.000 0.812 5 P HA 0.066 nan 4.420 nan 0.000 0.269 5 P C -0.404 176.914 177.300 0.031 0.000 1.215 5 P CA -0.578 62.536 63.100 0.024 0.000 0.780 5 P CB 0.389 32.100 31.700 0.018 0.000 0.898 6 L N 2.183 123.423 121.223 0.027 0.000 2.601 6 L HA 0.052 4.391 4.340 -0.000 0.000 0.277 6 L C 0.503 177.382 176.870 0.016 0.000 1.219 6 L CA 0.894 55.750 54.840 0.026 0.000 0.915 6 L CB -0.553 41.516 42.059 0.017 0.000 1.160 6 L HN 0.503 nan 8.230 nan 0.000 0.494 7 S N 3.743 119.450 115.700 0.012 0.000 2.693 7 S HA 0.656 5.125 4.470 -0.000 0.000 0.276 7 S C 1.228 175.808 174.600 -0.034 0.000 1.192 7 S CA -0.343 57.852 58.200 -0.008 0.000 0.994 7 S CB 1.310 64.503 63.200 -0.011 0.000 1.012 7 S HN 0.881 nan 8.310 nan 0.000 0.550 8 A N 1.366 124.164 122.820 -0.036 0.000 1.908 8 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 8 A C 2.379 179.921 177.584 -0.071 0.000 1.181 8 A CA 2.031 54.042 52.037 -0.043 0.000 0.627 8 A CB -1.749 17.230 19.000 -0.035 0.000 0.818 8 A HN 1.371 nan 8.150 nan 0.000 0.445 9 A N -0.558 122.198 122.820 -0.108 0.000 1.908 9 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 9 A C 2.434 179.908 177.584 -0.182 0.000 1.181 9 A CA 2.024 53.960 52.037 -0.169 0.000 0.627 9 A CB -1.413 17.429 19.000 -0.262 0.000 0.818 9 A HN 0.779 nan 8.150 nan 0.000 0.445 10 G N -1.143 107.555 108.800 -0.171 0.000 2.422 10 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 10 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 10 G C 1.612 176.481 174.900 -0.051 0.000 1.146 10 G CA 1.301 46.343 45.100 -0.098 0.000 0.769 10 G HN 0.548 nan 8.290 nan 0.000 0.547 11 Q N 0.940 120.713 119.800 -0.046 0.000 2.079 11 Q HA -0.041 4.298 4.340 -0.000 0.000 0.200 11 Q C 2.367 178.346 176.000 -0.035 0.000 0.974 11 Q CA 1.458 57.243 55.803 -0.030 0.000 0.840 11 Q CB -0.409 28.315 28.738 -0.024 0.000 0.898 11 Q HN 0.367 nan 8.270 nan 0.000 0.430 12 N N -0.108 118.562 118.700 -0.050 0.000 2.149 12 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 12 N C 1.503 176.983 175.510 -0.049 0.000 1.019 12 N CA 1.058 54.077 53.050 -0.051 0.000 0.857 12 N CB -0.327 38.121 38.487 -0.064 0.000 0.997 12 N HN 0.246 nan 8.380 nan 0.000 0.426 13 L N 1.239 122.429 121.223 -0.055 0.000 2.056 13 L HA 0.026 4.365 4.340 -0.000 0.000 0.207 13 L C 2.025 178.885 176.870 -0.017 0.000 1.078 13 L CA 1.090 55.906 54.840 -0.039 0.000 0.749 13 L CB -0.475 41.561 42.059 -0.037 0.000 0.901 13 L HN 0.089 nan 8.230 nan 0.000 0.433 14 I N -0.505 120.057 120.570 -0.013 0.000 2.208 14 I HA -0.317 3.852 4.170 -0.000 0.000 0.245 14 I C 2.028 178.142 176.117 -0.005 0.000 1.097 14 I CA 1.359 62.658 61.300 -0.002 0.000 1.363 14 I CB -0.521 37.479 38.000 -0.000 0.000 1.051 14 I HN 0.286 nan 8.210 nan 0.000 0.413 15 D N 0.423 120.815 120.400 -0.012 0.000 2.104 15 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 15 D C 2.215 178.508 176.300 -0.012 0.000 0.994 15 D CA 1.766 55.759 54.000 -0.012 0.000 0.830 15 D CB -0.563 40.226 40.800 -0.018 0.000 0.959 15 D HN 0.271 nan 8.370 nan 0.000 0.452 16 T N 0.714 115.257 114.554 -0.017 0.000 2.674 16 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 16 T C 2.013 176.710 174.700 -0.005 0.000 1.039 16 T CA 1.760 63.850 62.100 -0.017 0.000 1.150 16 T CB -0.364 68.487 68.868 -0.028 0.000 0.864 16 T HN 0.218 nan 8.240 nan 0.000 0.427 17 A N 1.183 124.003 122.820 0.001 0.000 1.930 17 A HA -0.103 4.216 4.320 -0.000 0.000 0.217 17 A C 2.551 180.143 177.584 0.012 0.000 1.175 17 A CA 2.014 54.059 52.037 0.012 0.000 0.627 17 A CB -1.179 17.832 19.000 0.019 0.000 0.815 17 A HN 0.491 nan 8.150 nan 0.000 0.443 18 T N -0.571 113.988 114.554 0.008 0.000 2.746 18 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 18 T C 2.235 176.940 174.700 0.007 0.000 1.039 18 T CA 1.657 63.762 62.100 0.009 0.000 1.142 18 T CB -0.351 68.520 68.868 0.006 0.000 0.866 18 T HN 0.502 nan 8.240 nan 0.000 0.444 19 S N 0.293 115.994 115.700 0.002 0.000 2.382 19 S HA -0.105 4.364 4.470 -0.000 0.000 0.228 19 S C 2.103 176.705 174.600 0.002 0.000 1.027 19 S CA 0.939 59.139 58.200 0.000 0.000 0.991 19 S CB -0.473 62.724 63.200 -0.005 0.000 0.823 19 S HN 0.295 nan 8.310 nan 0.000 0.469 20 V N 1.291 121.208 119.914 0.004 0.000 2.244 20 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 20 V C 2.295 178.395 176.094 0.009 0.000 1.042 20 V CA 1.782 64.085 62.300 0.005 0.000 1.006 20 V CB -0.556 31.271 31.823 0.008 0.000 0.641 20 V HN 0.504 nan 8.190 nan 0.000 0.446 21 I N 0.866 121.446 120.570 0.016 0.000 2.394 21 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 21 I C 1.939 178.069 176.117 0.021 0.000 1.136 21 I CA 1.471 62.785 61.300 0.024 0.000 1.425 21 I CB -0.538 37.482 38.000 0.033 0.000 1.079 21 I HN 0.290 nan 8.210 nan 0.000 0.425 22 N N 0.460 119.169 118.700 0.015 0.000 2.494 22 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 22 N C 1.702 177.218 175.510 0.010 0.000 1.076 22 N CA 1.064 54.121 53.050 0.012 0.000 0.908 22 N CB -0.378 38.114 38.487 0.009 0.000 0.967 22 N HN 0.475 nan 8.380 nan 0.000 0.449 23 G N 0.330 109.134 108.800 0.008 0.000 3.042 23 G HA2 0.216 4.176 3.960 -0.000 0.000 0.212 23 G HA3 0.216 4.176 3.960 -0.000 0.000 0.212 23 G C 0.593 175.496 174.900 0.005 0.000 1.166 23 G CA -0.105 44.997 45.100 0.005 0.000 0.767 23 G HN 0.347 nan 8.290 nan 0.000 0.546 24 I N -2.847 117.728 120.570 0.010 0.000 2.892 24 I HA 0.682 4.851 4.170 -0.000 0.000 0.306 24 I C -2.610 173.522 176.117 0.025 0.000 1.078 24 I CA -2.794 58.513 61.300 0.012 0.000 1.032 24 I CB 1.788 39.788 38.000 -0.000 0.000 1.229 24 I HN -0.269 nan 8.210 nan 0.000 0.435 25 P HA 0.219 nan 4.420 nan 0.000 0.274 25 P C -0.467 176.867 177.300 0.056 0.000 1.260 25 P CA -0.436 62.688 63.100 0.040 0.000 0.793 25 P CB 0.575 32.301 31.700 0.045 0.000 1.048 26 V N 0.390 120.329 119.914 0.041 0.000 2.740 26 V HA 0.280 4.399 4.120 -0.000 0.000 0.303 26 V C 0.687 176.810 176.094 0.049 0.000 1.054 26 V CA 0.815 63.135 62.300 0.033 0.000 1.106 26 V CB 0.709 32.533 31.823 0.001 0.000 0.957 26 V HN 0.675 nan 8.190 nan 0.000 0.486 27 S N 1.787 117.515 115.700 0.046 0.000 2.546 27 S HA 0.364 4.833 4.470 -0.000 0.000 0.274 27 S C 0.255 174.728 174.600 -0.211 0.000 1.121 27 S CA -0.726 57.484 58.200 0.016 0.000 0.887 27 S CB 1.772 65.155 63.200 0.305 0.000 1.094 27 S HN 0.770 nan 8.310 nan 0.000 0.474 28 D N 1.785 121.885 120.400 -0.500 0.000 2.350 28 D HA 0.071 4.711 4.640 -0.000 0.000 0.216 28 D C 0.415 176.124 176.300 -0.986 0.000 0.968 28 D CA 1.141 54.641 54.000 -0.833 0.000 0.894 28 D CB -0.077 40.024 40.800 -1.164 0.000 0.909 28 D HN 0.531 nan 8.370 nan 0.000 0.520 29 F N -1.460 118.259 119.950 -0.386 0.000 2.706 29 F HA 0.250 4.777 4.527 -0.001 0.000 0.313 29 F C -0.437 174.897 175.800 -0.776 0.000 1.096 29 F CA -0.548 57.059 58.000 -0.654 0.000 1.219 29 F CB 0.158 38.594 39.000 -0.940 0.000 1.051 29 F HN -0.248 nan 8.300 nan 0.000 0.568 30 Y N -1.025 119.375 120.300 0.165 0.000 2.571 30 Y HA 0.507 5.056 4.550 -0.000 0.000 0.341 30 Y C 0.586 176.522 175.900 0.060 0.000 1.076 30 Y CA -1.558 56.624 58.100 0.137 0.000 1.029 30 Y CB 1.731 40.269 38.460 0.131 0.000 1.308 30 Y HN -0.129 nan 8.280 nan 0.000 0.461 31 S N -1.468 114.351 115.700 0.200 0.000 2.631 31 S HA 0.362 4.832 4.470 -0.000 0.000 0.248 31 S C -1.098 173.561 174.600 0.099 0.000 0.949 31 S CA -0.213 58.052 58.200 0.108 0.000 1.470 31 S CB -0.132 63.098 63.200 0.049 0.000 1.248 31 S HN 0.313 nan 8.310 nan 0.000 0.662 32 V N 1.675 121.663 119.914 0.123 0.000 2.808 32 V HA 0.906 5.025 4.120 -0.000 0.000 0.308 32 V C -0.112 176.035 176.094 0.088 0.000 1.099 32 V CA -0.350 62.007 62.300 0.094 0.000 0.920 32 V CB 1.451 33.332 31.823 0.096 0.000 1.014 32 V HN 0.600 nan 8.190 nan 0.000 0.425 33 A N 2.571 125.429 122.820 0.063 0.000 2.311 33 A HA 0.959 5.279 4.320 -0.000 0.000 0.334 33 A C -0.188 177.425 177.584 0.049 0.000 1.139 33 A CA -0.485 51.582 52.037 0.051 0.000 0.830 33 A CB 1.857 20.879 19.000 0.036 0.000 1.234 33 A HN 0.949 nan 8.150 nan 0.000 0.483 34 S N -0.788 114.941 115.700 0.048 0.000 2.569 34 S HA 0.807 5.277 4.470 -0.000 0.000 0.280 34 S C -0.831 173.798 174.600 0.048 0.000 1.111 34 S CA 0.155 58.384 58.200 0.047 0.000 0.887 34 S CB 1.617 64.848 63.200 0.052 0.000 1.095 34 S HN 2.101 nan 8.310 nan 0.000 0.476 35 A N 1.679 124.526 122.820 0.046 0.000 2.486 35 A HA 0.940 5.260 4.320 -0.000 0.000 0.300 35 A C -0.625 176.992 177.584 0.056 0.000 1.048 35 A CA -0.330 51.736 52.037 0.048 0.000 0.696 35 A CB 1.425 20.437 19.000 0.020 0.000 1.278 35 A HN 1.449 nan 8.150 nan 0.000 0.405 36 A N 1.366 124.234 122.820 0.080 0.000 2.423 36 A HA 0.855 5.174 4.320 -0.000 0.000 0.304 36 A C -0.812 176.815 177.584 0.072 0.000 1.104 36 A CA -0.534 51.554 52.037 0.085 0.000 0.757 36 A CB 0.848 19.898 19.000 0.083 0.000 1.313 36 A HN 0.783 nan 8.150 nan 0.000 0.423 37 I N 1.545 122.161 120.570 0.077 0.000 2.412 37 I HA 0.412 4.581 4.170 -0.000 0.000 0.296 37 I C 0.752 176.929 176.117 0.100 0.000 0.987 37 I CA -0.341 60.985 61.300 0.044 0.000 1.180 37 I CB 2.059 40.077 38.000 0.030 0.000 1.340 37 I HN 0.742 nan 8.210 nan 0.000 0.455 38 S N 2.383 118.133 115.700 0.083 0.000 2.690 38 S HA 0.216 4.686 4.470 -0.000 0.000 0.291 38 S C 0.513 175.167 174.600 0.091 0.000 1.138 38 S CA -0.688 57.593 58.200 0.135 0.000 1.013 38 S CB 1.532 64.874 63.200 0.237 0.000 1.053 38 S HN 0.723 nan 8.310 nan 0.000 0.539 39 D N -0.191 120.266 120.400 0.095 0.000 2.363 39 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 39 D C 0.409 176.742 176.300 0.054 0.000 1.020 39 D CA 0.351 54.395 54.000 0.073 0.000 0.892 39 D CB -0.467 40.375 40.800 0.071 0.000 0.900 39 D HN 0.693 nan 8.370 nan 0.000 0.531 40 D N -1.532 118.901 120.400 0.054 0.000 2.402 40 D HA 0.217 4.857 4.640 -0.000 0.000 0.216 40 D C 1.617 177.919 176.300 0.004 0.000 1.128 40 D CA 0.095 54.115 54.000 0.034 0.000 0.833 40 D CB -0.126 40.703 40.800 0.048 0.000 0.971 40 D HN 0.201 nan 8.370 nan 0.000 0.503 41 G N 0.581 109.376 108.800 -0.009 0.000 2.179 41 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 41 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 41 G C 0.320 175.158 174.900 -0.103 0.000 0.977 41 G CA -0.118 44.954 45.100 -0.046 0.000 0.641 41 G HN 0.423 nan 8.290 nan 0.000 0.533 42 R N -0.544 119.878 120.500 -0.131 0.000 2.641 42 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 42 R C -0.230 175.767 176.300 -0.504 0.000 1.074 42 R CA -0.066 55.832 56.100 -0.337 0.000 1.133 42 R CB 1.305 31.386 30.300 -0.366 0.000 1.029 42 R HN 0.125 nan 8.270 nan 0.000 0.488 43 V N 3.350 122.837 119.914 -0.711 0.000 2.638 43 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 43 V C -1.063 174.568 176.094 -0.772 0.000 1.052 43 V CA -0.672 61.293 62.300 -0.559 0.000 0.885 43 V CB 1.586 33.252 31.823 -0.262 0.000 0.999 43 V HN 0.499 nan 8.190 nan 0.000 0.424 44 F N 2.086 122.030 119.950 -0.010 0.000 2.551 44 F HA 0.811 5.338 4.527 -0.001 0.000 0.316 44 F C 0.406 176.201 175.800 -0.008 0.000 1.089 44 F CA -0.520 57.474 58.000 -0.008 0.000 0.915 44 F CB 2.392 41.386 39.000 -0.010 0.000 1.186 44 F HN 0.529 nan 8.300 nan 0.000 0.456 45 S N 0.540 116.340 115.700 0.167 0.000 2.661 45 S HA 1.029 5.498 4.470 -0.000 0.000 0.285 45 S C -0.653 173.992 174.600 0.075 0.000 1.138 45 S CA -0.545 57.709 58.200 0.090 0.000 0.855 45 S CB 2.193 65.420 63.200 0.045 0.000 1.136 45 S HN 1.309 nan 8.310 nan 0.000 0.484 46 G N -0.511 108.319 108.800 0.050 0.000 2.466 46 G HA2 0.587 4.547 3.960 -0.000 0.000 0.291 46 G HA3 0.587 4.547 3.960 -0.000 0.000 0.291 46 G C -1.153 173.766 174.900 0.032 0.000 1.460 46 G CA -0.065 45.055 45.100 0.033 0.000 0.791 46 G HN 1.849 nan 8.290 nan 0.000 0.505 47 V N -1.237 118.690 119.914 0.021 0.000 3.074 47 V HA 0.821 4.940 4.120 -0.000 0.000 0.314 47 V C 0.106 176.262 176.094 0.104 0.000 1.117 47 V CA -0.989 61.341 62.300 0.050 0.000 1.014 47 V CB 1.851 33.683 31.823 0.015 0.000 1.057 47 V HN 1.169 nan 8.190 nan 0.000 0.438 48 N N 1.243 120.051 118.700 0.180 0.000 2.354 48 N HA 0.280 5.020 4.740 -0.000 0.000 0.246 48 N C -0.772 174.971 175.510 0.388 0.000 1.285 48 N CA -0.221 52.964 53.050 0.226 0.000 0.925 48 N CB 1.695 40.309 38.487 0.211 0.000 1.174 48 N HN 0.664 nan 8.380 nan 0.000 0.478 49 V N 1.547 121.642 119.914 0.303 0.000 2.340 49 V HA 0.133 4.252 4.120 -0.000 0.000 0.277 49 V C -1.049 175.177 176.094 0.220 0.000 1.017 49 V CA -0.779 61.721 62.300 0.333 0.000 0.820 49 V CB -0.190 31.766 31.823 0.221 0.000 1.028 49 V HN 0.638 nan 8.190 nan 0.000 0.436 50 Y N 5.056 125.431 120.300 0.125 0.000 2.436 50 Y HA 0.474 5.023 4.550 -0.001 0.000 0.336 50 Y C 0.171 176.190 175.900 0.198 0.000 1.049 50 Y CA 0.554 58.733 58.100 0.130 0.000 1.294 50 Y CB 0.166 38.684 38.460 0.097 0.000 1.179 50 Y HN 0.699 nan 8.280 nan 0.000 0.520 51 H N 6.651 125.567 119.070 -0.257 0.000 3.112 51 H HA 0.029 4.585 4.556 -0.000 0.000 0.347 51 H C -0.198 175.015 175.328 -0.191 0.000 1.188 51 H CA -0.640 55.357 56.048 -0.085 0.000 1.240 51 H CB 0.781 30.477 29.762 -0.110 0.000 1.920 51 H HN 0.682 nan 8.280 nan 0.000 0.535 52 F N 2.892 122.544 119.950 -0.497 0.000 2.333 52 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 52 F C 0.940 176.697 175.800 -0.072 0.000 1.083 52 F CA 0.654 58.503 58.000 -0.250 0.000 1.395 52 F CB -0.422 38.448 39.000 -0.217 0.000 1.056 52 F HN 0.208 nan 8.300 nan 0.000 0.529 53 N N 0.938 119.270 118.700 -0.614 0.000 2.515 53 N HA 0.142 4.881 4.740 -0.000 0.000 0.191 53 N C 1.272 176.691 175.510 -0.152 0.000 1.182 53 N CA 0.909 53.751 53.050 -0.348 0.000 0.879 53 N CB -0.049 38.232 38.487 -0.344 0.000 0.984 53 N HN 0.589 nan 8.380 nan 0.000 0.453 54 G N -0.557 108.170 108.800 -0.121 0.000 2.207 54 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.216 54 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.216 54 G C 0.421 175.264 174.900 -0.095 0.000 1.053 54 G CA -0.321 44.713 45.100 -0.110 0.000 0.764 54 G HN 0.528 nan 8.290 nan 0.000 0.495 55 G N 0.697 109.448 108.800 -0.082 0.000 2.391 55 G HA2 0.450 4.410 3.960 -0.000 0.000 0.234 55 G HA3 0.450 4.410 3.960 -0.000 0.000 0.234 55 G C -1.047 173.830 174.900 -0.038 0.000 1.284 55 G CA 0.090 45.161 45.100 -0.049 0.000 0.873 55 G HN 0.389 nan 8.290 nan 0.000 0.549 56 P HA 0.137 nan 4.420 nan 0.000 0.271 56 P C 0.404 177.730 177.300 0.042 0.000 1.216 56 P CA -0.462 62.644 63.100 0.010 0.000 0.776 56 P CB 0.806 32.517 31.700 0.018 0.000 0.881 57 C N 1.918 121.240 119.300 0.037 0.000 2.745 57 C HA 0.194 4.654 4.460 -0.000 0.000 0.387 57 C C 2.561 177.594 174.990 0.071 0.000 1.312 57 C CA 0.635 59.691 59.018 0.063 0.000 2.204 57 C CB -0.359 27.411 27.740 0.050 0.000 2.686 57 C HN 0.758 nan 8.230 nan 0.000 0.705 58 A N 0.916 123.786 122.820 0.084 0.000 1.917 58 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 58 A C 1.893 179.512 177.584 0.058 0.000 1.182 58 A CA 2.147 54.230 52.037 0.076 0.000 0.633 58 A CB -0.561 18.486 19.000 0.077 0.000 0.819 58 A HN 0.945 nan 8.150 nan 0.000 0.448 59 E N 0.064 120.295 120.200 0.053 0.000 2.110 59 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 59 E C 1.891 178.515 176.600 0.040 0.000 0.988 59 E CA 1.137 57.564 56.400 0.045 0.000 0.804 59 E CB -0.286 29.440 29.700 0.043 0.000 0.745 59 E HN 0.662 nan 8.360 nan 0.000 0.458 60 L N -0.077 121.169 121.223 0.039 0.000 2.109 60 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 60 L C 2.230 179.117 176.870 0.028 0.000 1.086 60 L CA 0.513 55.374 54.840 0.035 0.000 0.760 60 L CB -0.428 41.647 42.059 0.026 0.000 0.910 60 L HN 0.078 nan 8.230 nan 0.000 0.437 61 V N -0.308 119.625 119.914 0.032 0.000 2.287 61 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 61 V C 2.535 178.640 176.094 0.018 0.000 1.053 61 V CA 1.551 63.866 62.300 0.025 0.000 1.027 61 V CB -0.354 31.491 31.823 0.035 0.000 0.646 61 V HN 0.188 nan 8.190 nan 0.000 0.447 62 V N -0.093 119.839 119.914 0.031 0.000 2.324 62 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 62 V C 2.329 178.416 176.094 -0.013 0.000 1.060 62 V CA 2.056 64.377 62.300 0.036 0.000 1.042 62 V CB -0.590 31.269 31.823 0.060 0.000 0.650 62 V HN 0.462 nan 8.190 nan 0.000 0.450 63 L N 0.182 121.401 121.223 -0.006 0.000 2.083 63 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 63 L C 2.627 179.477 176.870 -0.033 0.000 1.083 63 L CA 1.812 56.648 54.840 -0.006 0.000 0.752 63 L CB -1.211 40.892 42.059 0.073 0.000 0.899 63 L HN 0.493 nan 8.230 nan 0.000 0.433 64 G N -0.557 108.226 108.800 -0.029 0.000 2.408 64 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 64 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 64 G C 1.604 176.447 174.900 -0.096 0.000 1.150 64 G CA 0.686 45.760 45.100 -0.043 0.000 0.776 64 G HN 0.184 nan 8.290 nan 0.000 0.542 65 V N 1.495 121.340 119.914 -0.115 0.000 2.307 65 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 65 V C 3.315 179.114 176.094 -0.492 0.000 1.045 65 V CA 1.868 64.066 62.300 -0.170 0.000 1.024 65 V CB -0.816 30.981 31.823 -0.042 0.000 0.651 65 V HN 0.454 nan 8.190 nan 0.000 0.449 66 A N 0.269 122.667 122.820 -0.703 0.000 1.892 66 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 66 A C 2.435 179.706 177.584 -0.522 0.000 1.188 66 A CA 2.435 53.821 52.037 -1.084 0.000 0.631 66 A CB -0.909 17.749 19.000 -0.571 0.000 0.822 66 A HN 0.588 nan 8.150 nan 0.000 0.447 67 A N -0.347 122.323 122.820 -0.251 0.000 1.902 67 A HA 0.163 4.482 4.320 -0.000 0.000 0.217 67 A C 2.480 179.992 177.584 -0.120 0.000 1.181 67 A CA 2.091 54.056 52.037 -0.120 0.000 0.623 67 A CB -0.980 17.987 19.000 -0.055 0.000 0.818 67 A HN 1.148 nan 8.150 nan 0.000 0.443 68 A N -0.504 122.231 122.820 -0.142 0.000 2.019 68 A HA 0.254 4.573 4.320 -0.000 0.000 0.219 68 A C 2.181 179.717 177.584 -0.080 0.000 1.164 68 A CA 1.690 53.673 52.037 -0.091 0.000 0.644 68 A CB -0.620 18.335 19.000 -0.075 0.000 0.805 68 A HN 1.077 nan 8.150 nan 0.000 0.449 69 A N -1.730 121.004 122.820 -0.144 0.000 2.251 69 A HA 0.433 4.752 4.320 -0.000 0.000 0.209 69 A C 1.684 179.262 177.584 -0.011 0.000 1.187 69 A CA 1.040 53.049 52.037 -0.048 0.000 0.823 69 A CB -0.917 18.093 19.000 0.015 0.000 0.846 69 A HN 1.814 nan 8.150 nan 0.000 0.486 70 G N -1.507 107.267 108.800 -0.044 0.000 2.160 70 G HA2 0.030 3.989 3.960 -0.000 0.000 0.251 70 G HA3 0.030 3.989 3.960 -0.000 0.000 0.251 70 G C 0.355 175.265 174.900 0.016 0.000 1.008 70 G CA 0.354 45.450 45.100 -0.008 0.000 0.724 70 G HN 1.636 nan 8.290 nan 0.000 0.514 71 A N 0.547 123.362 122.820 -0.008 0.000 2.343 71 A HA 0.690 5.009 4.320 -0.000 0.000 0.305 71 A C 1.540 179.171 177.584 0.077 0.000 1.308 71 A CA 1.074 53.153 52.037 0.071 0.000 0.949 71 A CB 0.160 19.236 19.000 0.125 0.000 1.148 71 A HN 1.278 nan 8.150 nan 0.000 0.545 72 T N 0.099 114.707 114.554 0.090 0.000 2.896 72 T HA 0.045 4.395 4.350 -0.000 0.000 0.263 72 T C 0.768 175.561 174.700 0.155 0.000 1.050 72 T CA 1.176 63.332 62.100 0.093 0.000 1.140 72 T CB -0.170 68.731 68.868 0.056 0.000 0.877 72 T HN 0.519 nan 8.240 nan 0.000 0.457 73 K N 0.674 121.167 120.400 0.154 0.000 2.413 73 K HA 0.607 4.927 4.320 -0.000 0.000 0.257 73 K C -1.509 175.177 176.600 0.144 0.000 0.946 73 K CA -0.798 55.596 56.287 0.178 0.000 0.823 73 K CB 1.179 33.748 32.500 0.115 0.000 1.109 73 K HN 0.213 nan 8.250 nan 0.000 0.427 74 L N 3.949 125.234 121.223 0.103 0.000 2.317 74 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 74 L C 0.986 177.867 176.870 0.019 0.000 1.024 74 L CA -0.564 54.266 54.840 -0.016 0.000 0.810 74 L CB 1.978 43.857 42.059 -0.300 0.000 1.240 74 L HN 0.961 nan 8.230 nan 0.000 0.427 75 T N -2.834 111.756 114.554 0.060 0.000 2.978 75 T HA 0.212 4.562 4.350 -0.000 0.000 0.248 75 T C 0.342 174.934 174.700 -0.181 0.000 1.018 75 T CA 0.146 62.250 62.100 0.006 0.000 1.026 75 T CB 0.131 69.084 68.868 0.141 0.000 1.032 75 T HN 0.544 nan 8.240 nan 0.000 0.485 76 H N -0.368 118.704 119.070 0.003 0.000 2.930 76 H HA 0.811 5.366 4.556 -0.001 0.000 0.371 76 H C -1.444 173.884 175.328 -0.001 0.000 1.169 76 H CA -0.881 55.169 56.048 0.003 0.000 1.157 76 H CB 2.197 31.961 29.762 0.003 0.000 1.789 76 H HN 0.288 nan 8.280 nan 0.000 0.547 77 I N 1.550 122.195 120.570 0.124 0.000 2.913 77 I HA 0.618 4.787 4.170 -0.000 0.000 0.302 77 I C -1.547 174.611 176.117 0.068 0.000 1.246 77 I CA -0.907 60.438 61.300 0.076 0.000 1.010 77 I CB 1.979 40.003 38.000 0.040 0.000 1.259 77 I HN 0.488 nan 8.210 nan 0.000 0.434 78 V N 5.702 125.649 119.914 0.055 0.000 3.049 78 V HA 0.931 5.051 4.120 -0.000 0.000 0.309 78 V C -1.294 174.825 176.094 0.042 0.000 1.148 78 V CA -0.144 62.184 62.300 0.046 0.000 0.990 78 V CB 2.092 33.940 31.823 0.041 0.000 1.039 78 V HN 0.898 nan 8.190 nan 0.000 0.430 79 A N 6.407 129.251 122.820 0.041 0.000 2.330 79 A HA 0.875 5.195 4.320 -0.000 0.000 0.313 79 A C -1.223 176.384 177.584 0.038 0.000 1.124 79 A CA -0.533 51.529 52.037 0.043 0.000 0.774 79 A CB 1.010 20.038 19.000 0.046 0.000 1.198 79 A HN 0.634 nan 8.150 nan 0.000 0.465 80 I N 2.292 122.885 120.570 0.038 0.000 2.418 80 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 80 I C 0.676 176.816 176.117 0.038 0.000 1.008 80 I CA -0.364 60.956 61.300 0.033 0.000 1.104 80 I CB 1.085 39.101 38.000 0.026 0.000 1.264 80 I HN 0.752 nan 8.210 nan 0.000 0.438 81 A N 6.299 129.140 122.820 0.035 0.000 2.322 81 A HA 0.477 4.797 4.320 -0.000 0.000 0.269 81 A C 0.469 178.071 177.584 0.031 0.000 1.094 81 A CA -0.492 51.568 52.037 0.037 0.000 0.807 81 A CB 0.307 19.326 19.000 0.032 0.000 1.047 81 A HN 0.820 nan 8.150 nan 0.000 0.487 82 N N -0.033 118.686 118.700 0.033 0.000 2.317 82 N HA 0.063 4.803 4.740 -0.000 0.000 0.245 82 N C -0.109 175.411 175.510 0.015 0.000 1.294 82 N CA 0.479 53.545 53.050 0.026 0.000 0.924 82 N CB -0.151 38.355 38.487 0.031 0.000 1.186 82 N HN 0.787 nan 8.380 nan 0.000 0.495 83 E N -2.381 117.825 120.200 0.011 0.000 2.791 83 E HA -0.189 4.161 4.350 -0.000 0.000 0.271 83 E C 0.492 177.095 176.600 0.005 0.000 1.044 83 E CA 0.551 56.954 56.400 0.005 0.000 0.814 83 E CB -2.081 27.619 29.700 -0.000 0.000 1.400 83 E HN 0.996 nan 8.360 nan 0.000 0.423 84 G N 0.129 108.933 108.800 0.008 0.000 2.233 84 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.270 84 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.270 84 G C 0.759 175.664 174.900 0.008 0.000 1.011 84 G CA 0.847 45.952 45.100 0.008 0.000 0.762 84 G HN 0.421 nan 8.290 nan 0.000 0.511 85 R N -0.007 120.499 120.500 0.010 0.000 2.189 85 R HA 0.297 4.636 4.340 -0.000 0.000 0.223 85 R C 1.989 178.297 176.300 0.014 0.000 1.092 85 R CA 1.091 57.198 56.100 0.011 0.000 0.989 85 R CB -0.164 30.144 30.300 0.012 0.000 0.876 85 R HN 1.495 nan 8.270 nan 0.000 0.457 86 G N 0.923 109.733 108.800 0.015 0.000 2.568 86 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 86 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 86 G C -0.188 174.724 174.900 0.020 0.000 1.321 86 G CA -0.602 44.508 45.100 0.016 0.000 0.893 86 G HN 0.141 nan 8.290 nan 0.000 0.569 87 I N 1.023 121.605 120.570 0.020 0.000 2.752 87 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 87 I C 0.812 176.944 176.117 0.026 0.000 1.197 87 I CA 0.358 61.672 61.300 0.024 0.000 1.432 87 I CB 0.157 38.171 38.000 0.023 0.000 1.359 87 I HN 0.348 nan 8.210 nan 0.000 0.571 88 L N 6.004 127.245 121.223 0.030 0.000 2.322 88 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 88 L C 0.290 177.180 176.870 0.033 0.000 1.014 88 L CA -0.520 54.340 54.840 0.032 0.000 0.815 88 L CB 1.675 43.757 42.059 0.038 0.000 1.247 88 L HN 0.571 nan 8.230 nan 0.000 0.421 89 S N 3.390 119.108 115.700 0.030 0.000 2.568 89 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 89 S C -2.121 172.499 174.600 0.033 0.000 1.338 89 S CA -0.788 57.430 58.200 0.030 0.000 1.045 89 S CB 0.245 63.461 63.200 0.026 0.000 0.873 89 S HN 0.422 nan 8.310 nan 0.000 0.516 90 P HA 0.098 nan 4.420 nan 0.000 0.265 90 P C 0.366 177.684 177.300 0.031 0.000 1.193 90 P CA -0.454 62.667 63.100 0.034 0.000 0.765 90 P CB -0.199 31.521 31.700 0.034 0.000 0.823 91 C N 1.079 120.398 119.300 0.031 0.000 2.705 91 C HA 0.408 4.868 4.460 -0.000 0.000 0.365 91 C C 2.361 177.363 174.990 0.020 0.000 1.353 91 C CA 0.394 59.428 59.018 0.026 0.000 2.339 91 C CB -0.801 26.955 27.740 0.027 0.000 2.576 91 C HN 0.745 nan 8.230 nan 0.000 0.716 92 G N 0.248 109.056 108.800 0.014 0.000 2.440 92 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 92 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 92 G C 1.758 176.661 174.900 0.006 0.000 1.154 92 G CA 0.971 46.077 45.100 0.010 0.000 0.767 92 G HN 0.981 nan 8.290 nan 0.000 0.552 93 R N -0.471 120.027 120.500 -0.003 0.000 2.073 93 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 93 R C 2.592 178.893 176.300 0.002 0.000 1.134 93 R CA 1.752 57.843 56.100 -0.014 0.000 0.952 93 R CB -0.781 29.503 30.300 -0.027 0.000 0.850 93 R HN 0.334 nan 8.270 nan 0.000 0.433 94 C N 0.510 119.818 119.300 0.014 0.000 2.413 94 C HA -0.071 4.389 4.460 -0.000 0.000 0.276 94 C C 2.644 177.656 174.990 0.037 0.000 1.248 94 C CA 1.034 60.069 59.018 0.028 0.000 1.742 94 C CB -1.023 26.737 27.740 0.032 0.000 2.017 94 C HN 0.556 nan 8.230 nan 0.000 0.481 95 R N 0.189 120.709 120.500 0.033 0.000 2.096 95 R HA -0.219 4.120 4.340 -0.000 0.000 0.240 95 R C 2.263 178.592 176.300 0.048 0.000 1.139 95 R CA 1.923 58.046 56.100 0.039 0.000 0.952 95 R CB -0.449 29.872 30.300 0.034 0.000 0.854 95 R HN 0.496 nan 8.270 nan 0.000 0.436 96 Q N 0.613 120.438 119.800 0.041 0.000 2.020 96 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 96 Q C 2.044 178.080 176.000 0.060 0.000 0.982 96 Q CA 1.762 57.595 55.803 0.051 0.000 0.838 96 Q CB -0.162 28.591 28.738 0.025 0.000 0.899 96 Q HN 0.158 nan 8.270 nan 0.000 0.423 97 V N 0.547 120.487 119.914 0.045 0.000 2.332 97 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 97 V C 2.344 178.503 176.094 0.108 0.000 1.055 97 V CA 1.821 64.162 62.300 0.067 0.000 1.038 97 V CB -0.692 31.161 31.823 0.051 0.000 0.651 97 V HN 0.355 nan 8.190 nan 0.000 0.450 98 L N 0.170 121.456 121.223 0.105 0.000 2.017 98 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 98 L C 2.767 179.711 176.870 0.125 0.000 1.073 98 L CA 1.692 56.614 54.840 0.137 0.000 0.745 98 L CB -0.833 41.282 42.059 0.094 0.000 0.894 98 L HN 0.355 nan 8.230 nan 0.000 0.432 99 A N -0.388 122.486 122.820 0.089 0.000 1.933 99 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 99 A C 1.939 179.566 177.584 0.071 0.000 1.175 99 A CA 2.066 54.146 52.037 0.072 0.000 0.628 99 A CB -0.463 18.574 19.000 0.061 0.000 0.814 99 A HN 0.374 nan 8.150 nan 0.000 0.444 100 D N -0.836 119.622 120.400 0.097 0.000 2.162 100 D HA 0.004 4.644 4.640 -0.000 0.000 0.203 100 D C 1.550 177.886 176.300 0.060 0.000 0.967 100 D CA 0.981 55.055 54.000 0.123 0.000 0.840 100 D CB 0.002 40.954 40.800 0.252 0.000 0.972 100 D HN 0.336 nan 8.370 nan 0.000 0.482 101 L N -0.545 120.692 121.223 0.023 0.000 2.470 101 L HA 0.098 4.438 4.340 -0.000 0.000 0.219 101 L C 0.617 177.220 176.870 -0.445 0.000 1.071 101 L CA 0.750 55.493 54.840 -0.161 0.000 0.850 101 L CB 0.125 42.110 42.059 -0.123 0.000 1.040 101 L HN 0.053 nan 8.230 nan 0.000 0.475 102 H N -0.810 118.281 119.070 0.036 0.000 2.439 102 H HA 0.335 4.891 4.556 -0.001 0.000 0.230 102 H C -2.297 173.040 175.328 0.015 0.000 1.420 102 H CA -2.079 53.983 56.048 0.024 0.000 1.305 102 H CB 0.179 29.957 29.762 0.027 0.000 1.667 102 H HN -0.054 nan 8.280 nan 0.000 0.515 103 P HA -0.024 nan 4.420 nan 0.000 0.261 103 P C 1.240 178.566 177.300 0.043 0.000 1.173 103 P CA 1.460 64.586 63.100 0.043 0.000 0.760 103 P CB 0.585 32.293 31.700 0.014 0.000 0.783 104 G N 2.917 111.733 108.800 0.027 0.000 2.199 104 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 104 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 104 G C 0.309 175.196 174.900 -0.020 0.000 0.982 104 G CA -0.219 44.882 45.100 0.003 0.000 0.632 104 G HN 0.624 nan 8.290 nan 0.000 0.529 105 I N 1.218 121.790 120.570 0.003 0.000 2.775 105 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 105 I C 0.435 176.510 176.117 -0.070 0.000 1.203 105 I CA 0.315 61.593 61.300 -0.037 0.000 1.433 105 I CB 0.296 38.303 38.000 0.012 0.000 1.354 105 I HN 0.103 nan 8.210 nan 0.000 0.579 106 K N 6.882 127.187 120.400 -0.157 0.000 2.211 106 K HA 0.563 4.883 4.320 -0.000 0.000 0.275 106 K C -0.567 176.011 176.600 -0.038 0.000 1.024 106 K CA -0.604 55.610 56.287 -0.122 0.000 0.887 106 K CB 1.611 33.981 32.500 -0.216 0.000 1.084 106 K HN 0.653 nan 8.250 nan 0.000 0.463 107 A N 3.967 126.788 122.820 0.001 0.000 2.301 107 A HA 0.453 4.773 4.320 -0.000 0.000 0.312 107 A C -0.215 177.393 177.584 0.040 0.000 1.182 107 A CA -0.739 51.316 52.037 0.029 0.000 0.826 107 A CB 0.185 19.201 19.000 0.027 0.000 1.134 107 A HN 0.752 nan 8.150 nan 0.000 0.501 108 I N 3.069 123.671 120.570 0.054 0.000 2.352 108 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 108 I C 0.114 176.254 176.117 0.038 0.000 1.036 108 I CA -0.216 61.115 61.300 0.053 0.000 1.336 108 I CB 1.038 39.074 38.000 0.059 0.000 1.407 108 I HN 0.556 nan 8.210 nan 0.000 0.497 109 V N 4.567 124.501 119.914 0.033 0.000 3.158 109 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 109 V C -0.391 175.717 176.094 0.024 0.000 1.181 109 V CA -1.023 61.294 62.300 0.027 0.000 1.054 109 V CB 2.200 34.038 31.823 0.025 0.000 1.085 109 V HN 0.461 nan 8.190 nan 0.000 0.446 110 I N 1.998 122.580 120.570 0.021 0.000 2.325 110 I HA 0.658 4.828 4.170 -0.000 0.000 0.291 110 I C 0.875 177.002 176.117 0.016 0.000 1.019 110 I CA 0.419 61.730 61.300 0.018 0.000 1.302 110 I CB 0.893 38.903 38.000 0.016 0.000 1.401 110 I HN 1.005 nan 8.210 nan 0.000 0.485 111 G N 3.286 112.095 108.800 0.015 0.000 3.108 111 G HA2 0.503 4.463 3.960 -0.000 0.000 0.268 111 G HA3 0.503 4.463 3.960 -0.000 0.000 0.268 111 G C 0.669 175.576 174.900 0.012 0.000 1.361 111 G CA 0.128 45.236 45.100 0.014 0.000 1.047 111 G HN 0.530 nan 8.290 nan 0.000 0.540 112 K N -1.371 119.035 120.400 0.011 0.000 2.032 112 K HA 0.150 4.470 4.320 -0.000 0.000 0.209 112 K C 2.060 178.665 176.600 0.009 0.000 1.048 112 K CA 2.347 58.640 56.287 0.009 0.000 0.927 112 K CB -1.379 31.126 32.500 0.008 0.000 0.712 112 K HN 1.032 nan 8.250 nan 0.000 0.441 113 E N 0.333 120.538 120.200 0.009 0.000 2.359 113 E HA 0.454 4.804 4.350 -0.000 0.000 0.187 113 E C 1.081 177.686 176.600 0.009 0.000 1.081 113 E CA 0.712 57.117 56.400 0.009 0.000 0.929 113 E CB -1.396 28.310 29.700 0.009 0.000 1.086 113 E HN 1.549 nan 8.360 nan 0.000 0.462 114 G N -0.059 108.747 108.800 0.010 0.000 2.466 114 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.316 114 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.316 114 G C -2.742 172.167 174.900 0.014 0.000 1.270 114 G CA -0.501 44.605 45.100 0.011 0.000 0.982 114 G HN 0.290 nan 8.290 nan 0.000 0.506 115 P HA 0.327 nan 4.420 nan 0.000 0.268 115 P C -0.268 177.045 177.300 0.022 0.000 1.204 115 P CA 0.360 63.471 63.100 0.019 0.000 0.768 115 P CB 0.608 32.319 31.700 0.020 0.000 0.842 116 K N 2.121 122.536 120.400 0.026 0.000 2.352 116 K HA 0.768 5.087 4.320 -0.000 0.000 0.240 116 K C -0.778 175.844 176.600 0.038 0.000 1.017 116 K CA -1.010 55.294 56.287 0.029 0.000 0.851 116 K CB 1.720 34.234 32.500 0.023 0.000 1.261 116 K HN 0.253 nan 8.250 nan 0.000 0.451 117 M N 1.860 121.485 119.600 0.043 0.000 2.243 117 M HA 0.380 4.859 4.480 -0.000 0.000 0.324 117 M C -1.276 175.038 176.300 0.024 0.000 1.031 117 M CA -1.139 54.191 55.300 0.050 0.000 0.949 117 M CB 2.027 34.682 32.600 0.092 0.000 1.615 117 M HN 0.315 nan 8.290 nan 0.000 0.430 118 V N 2.187 122.109 119.914 0.013 0.000 2.531 118 V HA 0.603 4.723 4.120 -0.000 0.000 0.301 118 V C 0.233 176.323 176.094 -0.007 0.000 1.034 118 V CA -1.079 61.224 62.300 0.005 0.000 0.865 118 V CB 1.706 33.537 31.823 0.012 0.000 0.995 118 V HN 0.998 nan 8.190 nan 0.000 0.424 119 A N 3.382 126.194 122.820 -0.014 0.000 2.531 119 A HA 0.309 4.629 4.320 -0.000 0.000 0.236 119 A C 1.408 178.991 177.584 -0.001 0.000 1.062 119 A CA 0.715 52.741 52.037 -0.018 0.000 0.760 119 A CB 0.592 19.584 19.000 -0.014 0.000 0.995 119 A HN 1.181 nan 8.150 nan 0.000 0.501 120 V N 1.909 121.826 119.914 0.004 0.000 2.469 120 V HA -0.205 3.915 4.120 -0.000 0.000 0.251 120 V C 2.134 178.242 176.094 0.023 0.000 1.064 120 V CA 2.913 65.225 62.300 0.019 0.000 1.066 120 V CB -0.804 31.038 31.823 0.031 0.000 0.667 120 V HN 1.010 nan 8.190 nan 0.000 0.461 121 E N 0.067 120.279 120.200 0.019 0.000 2.153 121 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 121 E C 2.180 178.791 176.600 0.019 0.000 0.988 121 E CA 1.344 57.756 56.400 0.020 0.000 0.811 121 E CB -0.255 29.454 29.700 0.015 0.000 0.746 121 E HN 0.625 nan 8.360 nan 0.000 0.466 122 E N 0.048 120.257 120.200 0.014 0.000 2.274 122 E HA -0.064 4.285 4.350 -0.000 0.000 0.194 122 E C 1.720 178.330 176.600 0.017 0.000 0.996 122 E CA 0.510 56.918 56.400 0.014 0.000 0.840 122 E CB 0.019 29.725 29.700 0.010 0.000 0.772 122 E HN 0.371 nan 8.360 nan 0.000 0.491 123 L N 0.050 121.284 121.223 0.019 0.000 2.599 123 L HA 0.086 4.426 4.340 -0.000 0.000 0.230 123 L C 0.860 177.745 176.870 0.026 0.000 1.141 123 L CA 0.227 55.080 54.840 0.022 0.000 0.877 123 L CB 0.112 42.185 42.059 0.023 0.000 1.009 123 L HN -0.072 nan 8.230 nan 0.000 0.447 124 L N 1.199 122.439 121.223 0.028 0.000 2.529 124 L HA 0.350 4.690 4.340 -0.000 0.000 0.246 124 L C -2.319 174.571 176.870 0.034 0.000 1.394 124 L CA -1.689 53.172 54.840 0.035 0.000 0.906 124 L CB 0.948 43.035 42.059 0.045 0.000 1.170 124 L HN -0.153 nan 8.230 nan 0.000 0.501 125 P HA -0.063 nan 4.420 nan 0.000 0.268 125 P C 0.601 177.921 177.300 0.032 0.000 1.208 125 P CA 0.490 63.605 63.100 0.026 0.000 0.777 125 P CB 0.840 32.553 31.700 0.021 0.000 0.875 126 S N 1.076 116.795 115.700 0.031 0.000 3.524 126 S HA -0.212 4.258 4.470 -0.000 0.000 0.377 126 S C 0.235 174.869 174.600 0.056 0.000 0.949 126 S CA -0.179 58.044 58.200 0.038 0.000 1.264 126 S CB -1.675 61.547 63.200 0.037 0.000 0.918 126 S HN 0.475 nan 8.310 nan 0.000 0.517 127 I N 2.536 123.136 120.570 0.050 0.000 2.813 127 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 127 I C 0.315 176.490 176.117 0.098 0.000 1.196 127 I CA -0.322 61.019 61.300 0.068 0.000 1.421 127 I CB 0.483 38.507 38.000 0.040 0.000 1.365 127 I HN 0.534 nan 8.210 nan 0.000 0.591 128 Y N 7.351 127.665 120.300 0.024 0.000 2.350 128 Y HA 0.576 5.125 4.550 -0.000 0.000 0.340 128 Y C -0.211 175.722 175.900 0.056 0.000 1.006 128 Y CA -0.833 57.286 58.100 0.033 0.000 1.166 128 Y CB 0.830 39.300 38.460 0.018 0.000 1.168 128 Y HN 0.557 nan 8.280 nan 0.000 0.502 129 A N 6.808 129.251 122.820 -0.628 0.000 2.288 129 A HA 0.322 4.642 4.320 -0.000 0.000 0.320 129 A C -1.530 175.729 177.584 -0.542 0.000 1.217 129 A CA -0.604 51.200 52.037 -0.389 0.000 0.840 129 A CB 0.114 18.993 19.000 -0.202 0.000 1.179 129 A HN 0.844 nan 8.150 nan 0.000 0.504 130 W N 2.500 123.566 121.300 -0.390 0.000 2.303 130 W HA 0.445 5.105 4.660 -0.000 0.000 0.318 130 W C 0.223 176.653 176.519 -0.148 0.000 1.362 130 W CA 0.184 57.414 57.345 -0.191 0.000 1.234 130 W CB -0.081 29.378 29.460 -0.000 0.000 1.248 130 W HN 0.909 nan 8.180 nan 0.000 0.546 131 D N 0.000 120.362 120.400 -0.063 0.000 6.856 131 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 131 D CA 0.000 53.887 54.000 -0.188 0.000 0.868 131 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 131 D HN 0.000 nan 8.370 nan 0.000 0.683