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 1q4t_1_B DATA FIRST_RESID 12 DATA SEQUENCE GGNLPDVASH YPVAYEQTLD GTVGFVIDEM TPERATASVE VTDTLRQRWG DATA SEQUENCE LVHGGAYCAL AEMLATEATV AVVHEKGMMA VGQSNHTSFF RPVKEGHVRA DATA SEQUENCE EAVRIHAGST TWFWDVSLRD DAGRLCAVSS MSIAVRPRRD 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.302 174.900 -0.996 0.000 0.946 12 G CA 0.000 44.686 45.100 -0.691 0.000 0.502 13 G N 0.361 108.381 108.800 -1.300 0.000 3.126 13 G HA2 0.343 4.302 3.960 -0.000 0.000 0.224 13 G HA3 0.343 4.302 3.960 -0.000 0.000 0.224 13 G C 0.598 175.319 174.900 -0.299 0.000 1.142 13 G CA 0.960 45.651 45.100 -0.682 0.000 0.759 13 G HN 1.152 nan 8.290 nan 0.000 0.550 14 N N -1.425 117.083 118.700 -0.320 0.000 2.776 14 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 14 N C -0.171 175.248 175.510 -0.152 0.000 1.111 14 N CA 0.117 53.055 53.050 -0.187 0.000 0.711 14 N CB -1.705 36.708 38.487 -0.124 0.000 1.065 14 N HN 0.156 nan 8.380 nan 0.000 0.556 15 L N 0.616 121.728 121.223 -0.185 0.000 2.464 15 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 15 L C -1.199 175.587 176.870 -0.141 0.000 1.199 15 L CA -1.089 53.660 54.840 -0.152 0.000 0.818 15 L CB -0.317 41.640 42.059 -0.171 0.000 1.102 15 L HN 0.134 nan 8.230 nan 0.000 0.473 16 P HA -0.004 nan 4.420 nan 0.000 0.263 16 P C -0.965 176.302 177.300 -0.056 0.000 1.195 16 P CA -0.137 62.920 63.100 -0.071 0.000 0.762 16 P CB 0.235 31.901 31.700 -0.056 0.000 0.799 17 D N 2.845 123.235 120.400 -0.017 0.000 2.453 17 D HA 0.108 4.748 4.640 -0.000 0.000 0.223 17 D C 0.939 177.274 176.300 0.059 0.000 1.183 17 D CA -0.201 53.829 54.000 0.051 0.000 0.933 17 D CB 0.059 40.879 40.800 0.034 0.000 1.038 17 D HN 0.100 nan 8.370 nan 0.000 0.513 18 V N 1.126 121.080 119.914 0.066 0.000 3.556 18 V HA 0.682 4.802 4.120 -0.000 0.000 0.287 18 V C 0.524 176.564 176.094 -0.090 0.000 1.422 18 V CA 0.239 62.505 62.300 -0.056 0.000 1.038 18 V CB -0.246 31.403 31.823 -0.290 0.000 0.850 18 V HN 0.421 nan 8.190 nan 0.000 0.437 19 A N -0.284 122.471 122.820 -0.108 0.000 2.556 19 A HA 0.750 5.070 4.320 -0.000 0.000 0.294 19 A C 0.747 178.093 177.584 -0.397 0.000 1.091 19 A CA 0.347 52.225 52.037 -0.265 0.000 0.704 19 A CB 1.504 20.240 19.000 -0.441 0.000 1.300 19 A HN 0.019 nan 8.150 nan 0.000 0.406 20 S N 0.363 115.882 115.700 -0.301 0.000 2.387 20 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 20 S C 0.533 174.709 174.600 -0.707 0.000 1.026 20 S CA 0.994 58.968 58.200 -0.376 0.000 0.972 20 S CB -0.266 62.809 63.200 -0.208 0.000 0.814 20 S HN 0.724 nan 8.310 nan 0.000 0.477 21 H N -1.246 117.581 119.070 -0.405 0.000 2.768 21 H HA 0.449 5.005 4.556 -0.001 0.000 0.371 21 H C -1.568 173.414 175.328 -0.576 0.000 1.151 21 H CA -0.577 55.271 56.048 -0.333 0.000 1.165 21 H CB 1.295 30.970 29.762 -0.146 0.000 1.722 21 H HN 0.171 nan 8.280 nan 0.000 0.543 22 Y N 0.528 120.892 120.300 0.107 0.000 2.409 22 Y HA 0.207 4.757 4.550 -0.001 0.000 0.343 22 Y C -1.331 174.608 175.900 0.063 0.000 0.973 22 Y CA -1.748 56.387 58.100 0.060 0.000 1.064 22 Y CB 1.168 39.644 38.460 0.026 0.000 1.207 22 Y HN 0.484 nan 8.280 nan 0.000 0.452 23 P HA -0.088 nan 4.420 nan 0.000 0.216 23 P C -0.510 176.849 177.300 0.099 0.000 1.150 23 P CA 1.101 64.266 63.100 0.108 0.000 0.837 23 P CB 0.272 32.017 31.700 0.074 0.000 0.786 24 V N -0.626 119.353 119.914 0.109 0.000 2.604 24 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 24 V C 0.085 176.222 176.094 0.071 0.000 1.043 24 V CA -1.550 60.787 62.300 0.062 0.000 0.888 24 V CB 1.494 33.328 31.823 0.018 0.000 0.995 24 V HN 0.030 nan 8.190 nan 0.000 0.429 25 A N 2.777 125.630 122.820 0.055 0.000 2.425 25 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 25 A C 0.752 178.359 177.584 0.037 0.000 1.084 25 A CA 0.031 52.108 52.037 0.067 0.000 0.781 25 A CB -0.098 18.937 19.000 0.058 0.000 1.019 25 A HN 1.059 nan 8.150 nan 0.000 0.490 26 Y N 1.662 121.926 120.300 -0.060 0.000 2.069 26 Y HA -0.330 4.220 4.550 -0.001 0.000 0.278 26 Y C 1.859 177.718 175.900 -0.068 0.000 1.175 26 Y CA 2.881 60.932 58.100 -0.081 0.000 1.134 26 Y CB -0.192 38.210 38.460 -0.097 0.000 0.965 26 Y HN 0.815 nan 8.280 nan 0.000 0.498 27 E N 0.004 120.157 120.200 -0.078 0.000 2.209 27 E HA -0.215 4.134 4.350 -0.000 0.000 0.196 27 E C 1.926 178.390 176.600 -0.227 0.000 0.993 27 E CA 1.561 57.849 56.400 -0.187 0.000 0.819 27 E CB -0.286 29.421 29.700 0.010 0.000 0.745 27 E HN 0.548 nan 8.360 nan 0.000 0.477 28 Q N -0.064 119.639 119.800 -0.163 0.000 2.402 28 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 28 Q C 0.429 176.327 176.000 -0.170 0.000 0.919 28 Q CA 0.676 56.396 55.803 -0.137 0.000 0.923 28 Q CB 0.217 28.911 28.738 -0.073 0.000 1.048 28 Q HN 0.406 nan 8.270 nan 0.000 0.515 29 T N -2.045 112.376 114.554 -0.221 0.000 2.701 29 T HA 0.032 4.381 4.350 -0.000 0.000 0.303 29 T C 1.196 175.742 174.700 -0.258 0.000 1.030 29 T CA -0.464 61.513 62.100 -0.205 0.000 1.010 29 T CB 0.503 69.252 68.868 -0.198 0.000 1.007 29 T HN 0.081 nan 8.240 nan 0.000 0.532 30 L N 0.585 121.682 121.223 -0.211 0.000 2.046 30 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 30 L C 2.116 178.748 176.870 -0.398 0.000 1.077 30 L CA 1.846 56.534 54.840 -0.252 0.000 0.747 30 L CB -1.230 40.724 42.059 -0.176 0.000 0.896 30 L HN 0.730 nan 8.230 nan 0.000 0.432 31 D N -0.295 119.893 120.400 -0.354 0.000 2.104 31 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 31 D C 1.982 177.933 176.300 -0.582 0.000 0.994 31 D CA 1.675 55.423 54.000 -0.421 0.000 0.830 31 D CB -0.284 40.495 40.800 -0.035 0.000 0.959 31 D HN 0.569 nan 8.370 nan 0.000 0.452 32 G N 0.359 108.659 108.800 -0.834 0.000 2.421 32 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.217 32 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.217 32 G C 1.709 176.283 174.900 -0.543 0.000 1.143 32 G CA 1.013 45.417 45.100 -1.160 0.000 0.784 32 G HN 0.189 nan 8.290 nan 0.000 0.541 33 T N 0.938 115.227 114.554 -0.442 0.000 2.777 33 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 33 T C 2.614 177.135 174.700 -0.298 0.000 1.040 33 T CA 1.765 63.680 62.100 -0.308 0.000 1.141 33 T CB -0.246 68.464 68.868 -0.263 0.000 0.868 33 T HN 0.316 nan 8.240 nan 0.000 0.444 34 V N -1.288 118.374 119.914 -0.420 0.000 3.235 34 V HA 0.533 4.653 4.120 -0.000 0.000 0.259 34 V C 1.591 177.503 176.094 -0.303 0.000 1.133 34 V CA 0.614 62.671 62.300 -0.406 0.000 1.128 34 V CB -0.801 30.667 31.823 -0.593 0.000 0.757 34 V HN 0.571 nan 8.190 nan 0.000 0.469 35 G N -0.173 108.454 108.800 -0.288 0.000 2.141 35 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.195 35 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.195 35 G C -0.435 174.556 174.900 0.153 0.000 1.012 35 G CA -0.148 44.925 45.100 -0.044 0.000 0.696 35 G HN 0.366 nan 8.290 nan 0.000 0.508 36 F N 0.013 119.993 119.950 0.050 0.000 2.529 36 F HA 0.548 5.075 4.527 -0.000 0.000 0.365 36 F C 0.851 176.723 175.800 0.120 0.000 1.102 36 F CA -1.153 56.885 58.000 0.063 0.000 1.271 36 F CB 1.435 40.458 39.000 0.038 0.000 1.120 36 F HN -0.003 nan 8.300 nan 0.000 0.579 37 V N 5.285 125.343 119.914 0.239 0.000 2.623 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 37 V C -0.006 176.107 176.094 0.032 0.000 1.054 37 V CA -0.922 61.442 62.300 0.106 0.000 0.882 37 V CB 2.185 34.049 31.823 0.068 0.000 1.002 37 V HN 0.490 nan 8.190 nan 0.000 0.424 38 I N 3.913 124.475 120.570 -0.012 0.000 2.441 38 I HA 0.204 4.373 4.170 -0.000 0.000 0.287 38 I C 0.708 176.803 176.117 -0.035 0.000 1.049 38 I CA 0.174 61.450 61.300 -0.040 0.000 1.381 38 I CB 0.997 38.960 38.000 -0.060 0.000 1.409 38 I HN 0.729 nan 8.210 nan 0.000 0.523 39 D N 4.647 125.030 120.400 -0.029 0.000 2.845 39 D HA 0.108 4.748 4.640 -0.000 0.000 0.272 39 D C 0.181 176.471 176.300 -0.016 0.000 1.275 39 D CA 0.624 54.613 54.000 -0.020 0.000 1.029 39 D CB 0.324 41.116 40.800 -0.013 0.000 1.131 39 D HN 0.539 nan 8.370 nan 0.000 0.423 40 E N 0.000 120.195 120.200 -0.009 0.000 2.235 40 E HA 0.604 4.954 4.350 -0.000 0.000 0.265 40 E C -0.681 175.923 176.600 0.007 0.000 0.940 40 E CA -0.448 55.954 56.400 0.004 0.000 0.819 40 E CB 2.869 32.580 29.700 0.018 0.000 1.206 40 E HN -0.028 nan 8.360 nan 0.000 0.409 41 M N 2.015 121.628 119.600 0.022 0.000 2.274 41 M HA 0.220 4.699 4.480 -0.000 0.000 0.272 41 M C -1.520 174.823 176.300 0.072 0.000 1.053 41 M CA -0.118 55.205 55.300 0.038 0.000 0.978 41 M CB 1.836 34.442 32.600 0.011 0.000 1.836 41 M HN 0.721 nan 8.290 nan 0.000 0.484 42 T N 0.958 115.585 114.554 0.122 0.000 2.838 42 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 42 T C -2.708 172.131 174.700 0.232 0.000 1.113 42 T CA -1.312 60.872 62.100 0.140 0.000 1.008 42 T CB 1.549 70.484 68.868 0.111 0.000 1.259 42 T HN 0.363 nan 8.240 nan 0.000 0.520 43 P HA 0.115 nan 4.420 nan 0.000 0.223 43 P C 0.693 178.170 177.300 0.294 0.000 1.151 43 P CA 0.908 64.190 63.100 0.304 0.000 0.787 43 P CB 0.123 31.946 31.700 0.204 0.000 0.788 44 E N -1.689 118.617 120.200 0.177 0.000 2.526 44 E HA 0.175 4.525 4.350 -0.000 0.000 0.208 44 E C 0.668 177.379 176.600 0.186 0.000 0.997 44 E CA -0.164 56.255 56.400 0.032 0.000 0.961 44 E CB 0.841 30.510 29.700 -0.053 0.000 1.030 44 E HN 0.049 nan 8.360 nan 0.000 0.483 45 R N 0.538 121.260 120.500 0.371 0.000 2.644 45 R HA 0.627 4.966 4.340 -0.000 0.000 0.257 45 R C -2.135 174.327 176.300 0.270 0.000 1.082 45 R CA -0.366 55.958 56.100 0.373 0.000 0.927 45 R CB 1.553 31.965 30.300 0.186 0.000 1.258 45 R HN 0.029 nan 8.270 nan 0.000 0.459 46 A N 1.253 124.189 122.820 0.193 0.000 2.587 46 A HA 0.755 5.075 4.320 -0.000 0.000 0.293 46 A C -1.172 176.419 177.584 0.012 0.000 1.087 46 A CA -0.452 51.616 52.037 0.052 0.000 0.692 46 A CB 2.021 20.987 19.000 -0.057 0.000 1.291 46 A HN 0.784 nan 8.150 nan 0.000 0.407 47 T N -1.713 112.832 114.554 -0.015 0.000 2.896 47 T HA 0.959 5.309 4.350 -0.000 0.000 0.297 47 T C -0.417 174.253 174.700 -0.049 0.000 1.108 47 T CA -0.078 62.007 62.100 -0.024 0.000 1.004 47 T CB 1.673 70.540 68.868 -0.003 0.000 1.159 47 T HN 2.437 nan 8.240 nan 0.000 0.499 48 A N 1.071 123.854 122.820 -0.060 0.000 2.610 48 A HA 0.975 5.295 4.320 -0.000 0.000 0.291 48 A C -0.473 177.079 177.584 -0.054 0.000 1.086 48 A CA -0.427 51.569 52.037 -0.068 0.000 0.677 48 A CB 1.245 20.173 19.000 -0.121 0.000 1.278 48 A HN 2.075 nan 8.150 nan 0.000 0.414 49 S N -1.156 114.535 115.700 -0.016 0.000 2.615 49 S HA 0.848 5.317 4.470 -0.000 0.000 0.269 49 S C -1.414 173.250 174.600 0.108 0.000 1.161 49 S CA -0.183 58.036 58.200 0.032 0.000 0.817 49 S CB 1.130 64.366 63.200 0.059 0.000 1.131 49 S HN 2.335 nan 8.310 nan 0.000 0.467 50 V N 0.185 120.188 119.914 0.149 0.000 3.048 50 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 50 V C -1.655 174.508 176.094 0.113 0.000 1.214 50 V CA -0.611 61.802 62.300 0.188 0.000 0.984 50 V CB 2.049 34.064 31.823 0.320 0.000 1.054 50 V HN 1.067 nan 8.190 nan 0.000 0.430 51 E N 3.475 123.694 120.200 0.032 0.000 2.313 51 E HA 0.427 4.777 4.350 -0.000 0.000 0.276 51 E C -0.692 175.812 176.600 -0.160 0.000 1.031 51 E CA -0.531 55.749 56.400 -0.200 0.000 0.857 51 E CB 1.918 31.514 29.700 -0.173 0.000 1.040 51 E HN 0.569 nan 8.360 nan 0.000 0.408 52 V N 3.603 123.385 119.914 -0.221 0.000 2.521 52 V HA 0.098 4.218 4.120 -0.000 0.000 0.286 52 V C 0.606 176.638 176.094 -0.105 0.000 1.034 52 V CA 0.286 62.513 62.300 -0.122 0.000 1.045 52 V CB 0.380 32.146 31.823 -0.096 0.000 0.974 52 V HN 0.860 nan 8.190 nan 0.000 0.480 53 T N -0.041 114.468 114.554 -0.075 0.000 2.838 53 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 53 T C 0.430 175.099 174.700 -0.051 0.000 1.113 53 T CA -0.743 61.319 62.100 -0.064 0.000 1.008 53 T CB 1.729 70.558 68.868 -0.066 0.000 1.259 53 T HN 0.377 nan 8.240 nan 0.000 0.520 54 D N 0.752 121.125 120.400 -0.045 0.000 2.263 54 D HA -0.018 4.621 4.640 -0.000 0.000 0.208 54 D C 1.950 178.225 176.300 -0.042 0.000 0.971 54 D CA 1.243 55.220 54.000 -0.038 0.000 0.867 54 D CB -0.478 40.298 40.800 -0.040 0.000 0.929 54 D HN 0.690 nan 8.370 nan 0.000 0.492 55 T N 0.492 115.009 114.554 -0.060 0.000 2.929 55 T HA -0.115 4.235 4.350 -0.000 0.000 0.271 55 T C 1.698 176.349 174.700 -0.082 0.000 1.085 55 T CA 0.423 62.475 62.100 -0.079 0.000 1.125 55 T CB 0.064 68.869 68.868 -0.104 0.000 0.874 55 T HN 0.062 nan 8.240 nan 0.000 0.494 56 L N -0.097 121.088 121.223 -0.063 0.000 2.585 56 L HA 0.325 4.664 4.340 -0.000 0.000 0.226 56 L C 0.892 177.771 176.870 0.015 0.000 1.113 56 L CA 0.415 55.227 54.840 -0.047 0.000 0.876 56 L CB 0.015 42.043 42.059 -0.052 0.000 1.072 56 L HN -0.009 nan 8.230 nan 0.000 0.468 57 R N -0.975 119.541 120.500 0.026 0.000 2.700 57 R HA 0.502 4.842 4.340 -0.000 0.000 0.253 57 R C -0.423 175.949 176.300 0.121 0.000 1.091 57 R CA -0.750 55.390 56.100 0.066 0.000 1.104 57 R CB 0.797 31.113 30.300 0.028 0.000 1.202 57 R HN 0.043 nan 8.270 nan 0.000 0.532 58 Q N -0.112 119.751 119.800 0.105 0.000 2.252 58 Q HA 0.259 4.598 4.340 -0.000 0.000 0.256 58 Q C 0.650 176.640 176.000 -0.017 0.000 1.020 58 Q CA -0.886 54.965 55.803 0.081 0.000 0.913 58 Q CB 0.493 29.220 28.738 -0.018 0.000 1.286 58 Q HN 0.575 nan 8.270 nan 0.000 0.480 59 R N -0.693 119.718 120.500 -0.149 0.000 2.200 59 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 59 R C 0.262 176.254 176.300 -0.513 0.000 1.127 59 R CA 1.556 57.427 56.100 -0.382 0.000 0.989 59 R CB -0.338 29.642 30.300 -0.533 0.000 0.869 59 R HN 0.710 nan 8.270 nan 0.000 0.459 60 W N 0.502 121.785 121.300 -0.029 0.000 3.180 60 W HA 0.349 5.009 4.660 -0.000 0.000 0.254 60 W C 1.209 177.719 176.519 -0.016 0.000 1.318 60 W CA 0.471 57.800 57.345 -0.025 0.000 1.608 60 W CB 0.312 29.750 29.460 -0.036 0.000 1.124 60 W HN 0.424 nan 8.180 nan 0.000 0.694 61 G N -0.511 108.344 108.800 0.091 0.000 2.176 61 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.253 61 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.253 61 G C -0.041 174.909 174.900 0.083 0.000 0.979 61 G CA -0.199 44.941 45.100 0.068 0.000 0.641 61 G HN 0.037 nan 8.290 nan 0.000 0.530 62 L N 0.694 121.984 121.223 0.112 0.000 2.352 62 L HA 0.644 4.983 4.340 -0.000 0.000 0.269 62 L C 1.310 178.236 176.870 0.092 0.000 1.034 62 L CA -1.096 53.805 54.840 0.101 0.000 0.806 62 L CB 1.301 43.423 42.059 0.106 0.000 1.244 62 L HN -0.058 nan 8.230 nan 0.000 0.447 63 V N 2.028 121.999 119.914 0.095 0.000 2.599 63 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 63 V C 0.784 176.965 176.094 0.144 0.000 1.034 63 V CA -0.190 62.141 62.300 0.053 0.000 1.115 63 V CB -0.126 31.639 31.823 -0.095 0.000 0.934 63 V HN 0.562 nan 8.190 nan 0.000 0.485 64 H N 3.773 122.861 119.070 0.028 0.000 2.928 64 H HA 0.016 4.571 4.556 -0.000 0.000 0.338 64 H C 1.381 176.809 175.328 0.167 0.000 1.047 64 H CA 0.862 56.948 56.048 0.063 0.000 1.435 64 H CB 1.380 31.163 29.762 0.034 0.000 1.428 64 H HN 0.786 nan 8.280 nan 0.000 0.590 65 G N 3.430 112.315 108.800 0.141 0.000 2.469 65 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.220 65 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.220 65 G C 1.704 176.947 174.900 0.571 0.000 1.136 65 G CA 0.620 45.794 45.100 0.122 0.000 0.759 65 G HN 0.717 nan 8.290 nan 0.000 0.562 66 G N 0.879 110.038 108.800 0.597 0.000 2.462 66 G HA2 0.060 4.020 3.960 -0.000 0.000 0.220 66 G HA3 0.060 4.020 3.960 -0.000 0.000 0.220 66 G C 1.945 177.006 174.900 0.268 0.000 1.121 66 G CA 1.426 46.753 45.100 0.377 0.000 0.758 66 G HN 0.651 nan 8.290 nan 0.000 0.559 67 A N 0.327 123.303 122.820 0.260 0.000 1.898 67 A HA 0.071 4.390 4.320 -0.000 0.000 0.216 67 A C 2.163 179.860 177.584 0.188 0.000 1.181 67 A CA 1.420 53.557 52.037 0.167 0.000 0.620 67 A CB -0.573 18.437 19.000 0.017 0.000 0.819 67 A HN 0.403 nan 8.150 nan 0.000 0.442 68 Y N -0.228 120.208 120.300 0.227 0.000 2.145 68 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 68 Y C 2.904 178.851 175.900 0.078 0.000 1.145 68 Y CA 1.112 59.300 58.100 0.146 0.000 1.148 68 Y CB -1.285 37.309 38.460 0.223 0.000 0.981 68 Y HN 0.361 nan 8.280 nan 0.000 0.507 69 C N 0.015 119.516 119.300 0.335 0.000 2.398 69 C HA -0.249 4.210 4.460 -0.000 0.000 0.276 69 C C 3.067 178.121 174.990 0.108 0.000 1.222 69 C CA 1.072 60.199 59.018 0.181 0.000 1.746 69 C CB -1.587 26.283 27.740 0.216 0.000 2.039 69 C HN 0.657 nan 8.230 nan 0.000 0.470 70 A N 0.040 122.957 122.820 0.161 0.000 1.877 70 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 70 A C 2.057 179.681 177.584 0.066 0.000 1.186 70 A CA 1.808 53.961 52.037 0.194 0.000 0.620 70 A CB -0.701 18.497 19.000 0.329 0.000 0.822 70 A HN 0.489 nan 8.150 nan 0.000 0.443 71 L N -0.229 120.870 121.223 -0.207 0.000 2.017 71 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 71 L C 2.695 179.342 176.870 -0.371 0.000 1.073 71 L CA 2.253 56.632 54.840 -0.769 0.000 0.745 71 L CB -0.938 40.642 42.059 -0.798 0.000 0.894 71 L HN 0.355 nan 8.230 nan 0.000 0.432 72 A N -0.900 121.808 122.820 -0.187 0.000 1.902 72 A HA -0.250 4.069 4.320 -0.000 0.000 0.217 72 A C 2.274 179.769 177.584 -0.148 0.000 1.181 72 A CA 1.691 53.641 52.037 -0.145 0.000 0.623 72 A CB -0.707 18.243 19.000 -0.083 0.000 0.818 72 A HN 0.553 nan 8.150 nan 0.000 0.443 73 E N -0.698 119.445 120.200 -0.095 0.000 2.051 73 E HA -0.211 4.138 4.350 -0.000 0.000 0.192 73 E C 2.029 178.565 176.600 -0.107 0.000 0.991 73 E CA 1.684 58.036 56.400 -0.079 0.000 0.799 73 E CB -0.261 29.430 29.700 -0.016 0.000 0.748 73 E HN 0.494 nan 8.360 nan 0.000 0.449 74 M N 0.271 119.818 119.600 -0.087 0.000 2.086 74 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 74 M C 2.143 178.343 176.300 -0.167 0.000 1.067 74 M CA 1.296 56.549 55.300 -0.079 0.000 1.116 74 M CB -0.534 32.077 32.600 0.017 0.000 1.348 74 M HN 0.371 nan 8.290 nan 0.000 0.407 75 L N 1.233 122.319 121.223 -0.228 0.000 1.989 75 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 75 L C 2.552 179.153 176.870 -0.448 0.000 1.071 75 L CA 2.518 57.186 54.840 -0.286 0.000 0.749 75 L CB -1.214 40.684 42.059 -0.268 0.000 0.890 75 L HN 0.353 nan 8.230 nan 0.000 0.431 76 A N -1.812 120.708 122.820 -0.500 0.000 1.898 76 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 76 A C 2.234 179.416 177.584 -0.670 0.000 1.181 76 A CA 2.222 53.750 52.037 -0.848 0.000 0.620 76 A CB -1.173 17.503 19.000 -0.539 0.000 0.819 76 A HN 0.527 nan 8.150 nan 0.000 0.442 77 T N 0.004 114.354 114.554 -0.341 0.000 2.701 77 T HA -0.111 4.238 4.350 -0.000 0.000 0.263 77 T C 1.821 176.390 174.700 -0.217 0.000 1.040 77 T CA 1.403 63.373 62.100 -0.217 0.000 1.147 77 T CB -0.267 68.527 68.868 -0.124 0.000 0.865 77 T HN 0.447 nan 8.240 nan 0.000 0.426 78 E N 1.369 121.443 120.200 -0.209 0.000 2.110 78 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 78 E C 2.531 179.021 176.600 -0.182 0.000 0.988 78 E CA 1.097 57.396 56.400 -0.167 0.000 0.804 78 E CB -0.490 29.127 29.700 -0.140 0.000 0.745 78 E HN 0.513 nan 8.360 nan 0.000 0.458 79 A N 0.732 123.373 122.820 -0.298 0.000 1.972 79 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 79 A C 2.377 179.959 177.584 -0.004 0.000 1.169 79 A CA 1.905 53.805 52.037 -0.230 0.000 0.635 79 A CB -0.620 18.005 19.000 -0.624 0.000 0.810 79 A HN 0.225 nan 8.150 nan 0.000 0.446 80 T N -0.673 113.818 114.554 -0.106 0.000 2.851 80 T HA -0.060 4.289 4.350 -0.000 0.000 0.262 80 T C 1.869 176.400 174.700 -0.282 0.000 1.043 80 T CA 1.277 63.231 62.100 -0.243 0.000 1.140 80 T CB -0.385 68.306 68.868 -0.294 0.000 0.872 80 T HN 0.137 nan 8.240 nan 0.000 0.446 81 V N 2.095 121.911 119.914 -0.162 0.000 2.332 81 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 81 V C 2.938 179.020 176.094 -0.019 0.000 1.055 81 V CA 1.735 63.991 62.300 -0.074 0.000 1.038 81 V CB -1.271 30.515 31.823 -0.062 0.000 0.651 81 V HN 0.542 nan 8.190 nan 0.000 0.450 82 A N -0.495 122.310 122.820 -0.024 0.000 1.948 82 A HA -0.187 4.132 4.320 -0.000 0.000 0.220 82 A C 2.346 179.970 177.584 0.067 0.000 1.177 82 A CA 2.440 54.491 52.037 0.024 0.000 0.636 82 A CB -0.539 18.482 19.000 0.035 0.000 0.815 82 A HN 0.390 nan 8.150 nan 0.000 0.449 83 V N -0.497 119.456 119.914 0.065 0.000 2.426 83 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 83 V C 2.589 178.724 176.094 0.068 0.000 1.036 83 V CA 1.579 63.949 62.300 0.116 0.000 1.044 83 V CB -0.182 31.803 31.823 0.271 0.000 0.688 83 V HN 0.581 nan 8.190 nan 0.000 0.462 84 V N -2.157 117.737 119.914 -0.033 0.000 2.951 84 V HA -0.118 4.002 4.120 -0.000 0.000 0.255 84 V C 2.263 178.365 176.094 0.012 0.000 1.088 84 V CA 1.675 63.953 62.300 -0.037 0.000 1.109 84 V CB -1.053 30.670 31.823 -0.167 0.000 0.724 84 V HN 0.640 nan 8.190 nan 0.000 0.471 85 H N 2.500 121.545 119.070 -0.043 0.000 2.290 85 H HA -0.228 4.328 4.556 -0.000 0.000 0.298 85 H C 2.311 177.637 175.328 -0.004 0.000 1.087 85 H CA 2.669 58.706 56.048 -0.019 0.000 1.291 85 H CB -0.081 29.680 29.762 -0.002 0.000 1.369 85 H HN 0.816 nan 8.280 nan 0.000 0.492 86 E N 0.876 121.139 120.200 0.104 0.000 2.463 86 E HA -0.135 4.215 4.350 -0.000 0.000 0.201 86 E C 1.041 177.633 176.600 -0.013 0.000 1.045 86 E CA 0.895 57.319 56.400 0.041 0.000 0.872 86 E CB -0.096 29.650 29.700 0.076 0.000 0.797 86 E HN 0.406 nan 8.360 nan 0.000 0.538 87 K N -0.044 120.339 120.400 -0.027 0.000 2.440 87 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 87 K C 0.752 177.319 176.600 -0.054 0.000 1.025 87 K CA 0.286 56.561 56.287 -0.020 0.000 1.135 87 K CB 0.980 33.489 32.500 0.015 0.000 0.856 87 K HN 0.274 nan 8.250 nan 0.000 0.502 88 G N 1.234 109.964 108.800 -0.117 0.000 2.159 88 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 88 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 88 G C 0.104 174.934 174.900 -0.116 0.000 0.977 88 G CA 0.097 45.120 45.100 -0.127 0.000 0.652 88 G HN 0.083 nan 8.290 nan 0.000 0.531 89 M N -0.095 119.437 119.600 -0.113 0.000 2.598 89 M HA 0.814 5.294 4.480 -0.000 0.000 0.317 89 M C 0.457 176.715 176.300 -0.070 0.000 1.201 89 M CA -1.135 54.120 55.300 -0.076 0.000 0.971 89 M CB 1.275 33.840 32.600 -0.057 0.000 1.657 89 M HN 0.353 nan 8.290 nan 0.000 0.470 90 M N 0.905 120.482 119.600 -0.037 0.000 2.508 90 M HA 0.907 5.387 4.480 -0.000 0.000 0.327 90 M C -0.997 175.284 176.300 -0.032 0.000 1.160 90 M CA -0.618 54.681 55.300 -0.002 0.000 0.980 90 M CB 1.701 34.309 32.600 0.013 0.000 1.693 90 M HN 0.588 nan 8.290 nan 0.000 0.452 91 A N 2.402 125.202 122.820 -0.032 0.000 2.343 91 A HA 0.891 5.211 4.320 -0.000 0.000 0.308 91 A C -0.763 176.798 177.584 -0.038 0.000 1.092 91 A CA -0.508 51.484 52.037 -0.074 0.000 0.751 91 A CB 1.163 20.072 19.000 -0.152 0.000 1.203 91 A HN 1.686 nan 8.150 nan 0.000 0.452 92 V N -0.337 119.563 119.914 -0.023 0.000 3.078 92 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 92 V C 0.339 176.433 176.094 -0.001 0.000 1.138 92 V CA -0.377 61.918 62.300 -0.008 0.000 1.007 92 V CB 1.333 33.160 31.823 0.006 0.000 1.045 92 V HN 1.456 nan 8.190 nan 0.000 0.432 93 G N 0.416 109.215 108.800 -0.003 0.000 2.378 93 G HA2 0.435 4.394 3.960 -0.000 0.000 0.255 93 G HA3 0.435 4.394 3.960 -0.000 0.000 0.255 93 G C -0.043 174.870 174.900 0.022 0.000 1.270 93 G CA 0.269 45.371 45.100 0.004 0.000 0.876 93 G HN 1.046 nan 8.290 nan 0.000 0.521 94 Q N 0.833 120.655 119.800 0.037 0.000 2.442 94 Q HA 0.236 4.576 4.340 -0.000 0.000 0.228 94 Q C 0.898 176.927 176.000 0.049 0.000 0.902 94 Q CA 0.378 56.211 55.803 0.050 0.000 0.933 94 Q CB 0.494 29.276 28.738 0.074 0.000 1.071 94 Q HN 0.553 nan 8.270 nan 0.000 0.562 95 S N 0.076 115.802 115.700 0.044 0.000 2.536 95 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 95 S C -1.931 172.680 174.600 0.019 0.000 1.134 95 S CA -0.805 57.422 58.200 0.045 0.000 0.897 95 S CB 1.527 64.774 63.200 0.079 0.000 1.094 95 S HN 0.307 nan 8.310 nan 0.000 0.473 96 N N 2.491 121.213 118.700 0.037 0.000 2.519 96 N HA 0.260 4.999 4.740 -0.000 0.000 0.286 96 N C -1.851 173.721 175.510 0.103 0.000 1.079 96 N CA -0.277 52.794 53.050 0.034 0.000 0.878 96 N CB 1.297 39.801 38.487 0.028 0.000 1.375 96 N HN 0.890 nan 8.380 nan 0.000 0.514 97 H N 2.501 121.550 119.070 -0.035 0.000 2.685 97 H HA 0.406 4.962 4.556 -0.000 0.000 0.307 97 H C -0.957 174.305 175.328 -0.109 0.000 1.017 97 H CA -0.353 55.675 56.048 -0.034 0.000 1.237 97 H CB 0.823 30.593 29.762 0.013 0.000 1.409 97 H HN 0.283 nan 8.280 nan 0.000 0.488 98 T N 3.628 118.185 114.554 0.005 0.000 2.824 98 T HA 0.275 4.625 4.350 -0.000 0.000 0.280 98 T C -0.463 173.859 174.700 -0.629 0.000 0.995 98 T CA -0.632 61.227 62.100 -0.402 0.000 1.009 98 T CB 1.468 70.090 68.868 -0.410 0.000 0.955 98 T HN 0.460 nan 8.240 nan 0.000 0.452 99 S N 2.106 117.284 115.700 -0.871 0.000 2.482 99 S HA 0.645 5.114 4.470 -0.000 0.000 0.303 99 S C -1.010 172.872 174.600 -1.196 0.000 1.091 99 S CA -0.730 57.012 58.200 -0.763 0.000 1.057 99 S CB 0.533 63.482 63.200 -0.419 0.000 1.031 99 S HN 0.527 nan 8.310 nan 0.000 0.485 100 F N 2.495 122.190 119.950 -0.424 0.000 2.388 100 F HA 0.490 5.017 4.527 -0.000 0.000 0.358 100 F C 0.306 175.991 175.800 -0.193 0.000 1.122 100 F CA -0.828 56.896 58.000 -0.459 0.000 1.056 100 F CB 0.551 39.359 39.000 -0.320 0.000 1.155 100 F HN 0.524 nan 8.300 nan 0.000 0.461 101 F N 0.743 120.699 119.950 0.009 0.000 2.500 101 F HA 0.292 4.818 4.527 -0.000 0.000 0.285 101 F C 0.838 176.655 175.800 0.027 0.000 1.088 101 F CA -0.158 57.847 58.000 0.009 0.000 1.432 101 F CB 0.067 39.057 39.000 -0.016 0.000 1.131 101 F HN 0.291 nan 8.300 nan 0.000 0.582 102 R N 0.887 121.511 120.500 0.207 0.000 2.566 102 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 102 R C -3.258 173.121 176.300 0.132 0.000 1.071 102 R CA -1.616 54.574 56.100 0.150 0.000 0.915 102 R CB 2.152 32.544 30.300 0.154 0.000 1.228 102 R HN -0.237 nan 8.270 nan 0.000 0.449 103 P HA 0.189 nan 4.420 nan 0.000 0.274 103 P C -0.988 176.424 177.300 0.186 0.000 1.256 103 P CA -0.480 62.711 63.100 0.151 0.000 0.795 103 P CB 0.934 32.694 31.700 0.099 0.000 1.038 104 V N 1.453 121.506 119.914 0.231 0.000 2.531 104 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 104 V C 1.256 177.422 176.094 0.120 0.000 1.034 104 V CA -0.260 62.147 62.300 0.178 0.000 0.865 104 V CB 1.580 33.519 31.823 0.194 0.000 0.995 104 V HN 0.590 nan 8.190 nan 0.000 0.424 105 K N 2.858 123.311 120.400 0.088 0.000 2.313 105 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 105 K C 0.500 177.122 176.600 0.038 0.000 1.061 105 K CA 0.668 56.993 56.287 0.064 0.000 0.980 105 K CB 0.603 33.139 32.500 0.060 0.000 0.888 105 K HN 0.910 nan 8.250 nan 0.000 0.502 106 E N -2.663 117.557 120.200 0.034 0.000 2.442 106 E HA 0.457 4.806 4.350 -0.000 0.000 0.278 106 E C -0.042 176.562 176.600 0.006 0.000 1.082 106 E CA -0.863 55.539 56.400 0.004 0.000 0.861 106 E CB 1.088 30.792 29.700 0.006 0.000 1.462 106 E HN 0.089 nan 8.360 nan 0.000 0.458 107 G N 0.271 109.042 108.800 -0.048 0.000 2.848 107 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.246 107 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.246 107 G C -0.586 174.134 174.900 -0.301 0.000 1.374 107 G CA 0.056 45.141 45.100 -0.025 0.000 0.982 107 G HN 0.817 nan 8.290 nan 0.000 0.563 108 H N -1.372 117.715 119.070 0.028 0.000 2.977 108 H HA 0.629 5.184 4.556 -0.000 0.000 0.350 108 H C -1.300 174.042 175.328 0.024 0.000 1.238 108 H CA -0.234 55.828 56.048 0.025 0.000 1.124 108 H CB 2.129 31.906 29.762 0.026 0.000 1.866 108 H HN 0.557 nan 8.280 nan 0.000 0.550 109 V N 1.980 121.977 119.914 0.138 0.000 2.483 109 V HA 0.372 4.491 4.120 -0.000 0.000 0.297 109 V C -0.192 175.946 176.094 0.072 0.000 1.027 109 V CA -0.682 61.664 62.300 0.076 0.000 0.855 109 V CB 1.856 33.662 31.823 -0.029 0.000 0.995 109 V HN 0.557 nan 8.190 nan 0.000 0.424 110 R N 2.842 123.383 120.500 0.068 0.000 2.494 110 R HA 0.839 5.179 4.340 -0.000 0.000 0.305 110 R C -0.520 175.791 176.300 0.018 0.000 0.959 110 R CA -0.443 55.679 56.100 0.036 0.000 0.864 110 R CB 2.280 32.602 30.300 0.036 0.000 1.159 110 R HN 0.809 nan 8.270 nan 0.000 0.446 111 A N 2.252 125.058 122.820 -0.022 0.000 2.337 111 A HA 0.445 4.765 4.320 -0.000 0.000 0.329 111 A C -0.913 176.660 177.584 -0.019 0.000 1.146 111 A CA -0.586 51.433 52.037 -0.030 0.000 0.800 111 A CB 1.403 20.346 19.000 -0.095 0.000 1.220 111 A HN 0.776 nan 8.150 nan 0.000 0.472 112 E N 1.430 121.634 120.200 0.006 0.000 2.241 112 E HA 0.596 4.945 4.350 -0.000 0.000 0.263 112 E C -1.002 175.635 176.600 0.062 0.000 0.882 112 E CA -0.694 55.725 56.400 0.031 0.000 0.769 112 E CB 1.672 31.401 29.700 0.048 0.000 1.185 112 E HN 0.847 nan 8.360 nan 0.000 0.415 113 A N 4.019 126.891 122.820 0.088 0.000 2.271 113 A HA 0.539 4.859 4.320 -0.000 0.000 0.317 113 A C -0.911 176.919 177.584 0.409 0.000 1.245 113 A CA -0.596 51.562 52.037 0.202 0.000 0.857 113 A CB 1.233 20.249 19.000 0.027 0.000 1.175 113 A HN 0.380 nan 8.150 nan 0.000 0.512 114 V N 3.768 123.925 119.914 0.405 0.000 2.357 114 V HA 0.341 4.461 4.120 -0.000 0.000 0.284 114 V C 0.614 176.801 176.094 0.155 0.000 1.018 114 V CA -0.625 61.842 62.300 0.277 0.000 0.841 114 V CB 1.298 33.206 31.823 0.143 0.000 0.991 114 V HN 0.965 nan 8.190 nan 0.000 0.437 115 R N 4.204 124.512 120.500 -0.320 0.000 2.401 115 R HA 0.265 4.605 4.340 -0.000 0.000 0.299 115 R C 0.953 176.996 176.300 -0.428 0.000 1.064 115 R CA 0.069 55.585 56.100 -0.973 0.000 1.000 115 R CB 0.459 29.882 30.300 -1.462 0.000 0.973 115 R HN 0.886 nan 8.270 nan 0.000 0.438 116 I N -0.217 120.197 120.570 -0.259 0.000 4.187 116 I HA 0.295 4.464 4.170 -0.000 0.000 0.326 116 I C -0.229 175.833 176.117 -0.092 0.000 1.302 116 I CA -0.224 61.010 61.300 -0.110 0.000 1.196 116 I CB 0.441 38.441 38.000 0.001 0.000 1.095 116 I HN 0.523 nan 8.210 nan 0.000 0.411 117 H N 1.302 120.215 119.070 -0.263 0.000 3.026 117 H HA 0.728 5.284 4.556 -0.000 0.000 0.352 117 H C -1.632 173.435 175.328 -0.436 0.000 1.090 117 H CA -0.412 55.479 56.048 -0.263 0.000 1.268 117 H CB 2.071 31.753 29.762 -0.134 0.000 1.816 117 H HN 0.153 nan 8.280 nan 0.000 0.518 118 A N 4.247 126.415 122.820 -1.086 0.000 2.842 118 A HA 0.619 4.939 4.320 -0.000 0.000 0.339 118 A C 0.353 177.324 177.584 -1.021 0.000 1.177 118 A CA -0.005 51.142 52.037 -1.484 0.000 0.797 118 A CB -0.141 17.855 19.000 -1.674 0.000 1.094 118 A HN 0.860 nan 8.150 nan 0.000 0.474 119 G N 0.105 108.431 108.800 -0.790 0.000 2.547 119 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 119 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 119 G C 1.189 176.138 174.900 0.081 0.000 1.211 119 G CA 0.333 45.258 45.100 -0.292 0.000 0.950 119 G HN 1.085 nan 8.290 nan 0.000 0.504 120 S N -1.599 114.161 115.700 0.100 0.000 2.399 120 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 120 S C 1.907 176.609 174.600 0.171 0.000 1.022 120 S CA 2.190 60.472 58.200 0.138 0.000 0.983 120 S CB -0.453 62.802 63.200 0.091 0.000 0.803 120 S HN 0.970 nan 8.310 nan 0.000 0.480 121 T N -2.978 111.684 114.554 0.179 0.000 2.975 121 T HA 0.335 4.685 4.350 -0.000 0.000 0.257 121 T C 0.294 175.118 174.700 0.207 0.000 1.003 121 T CA 0.067 62.264 62.100 0.162 0.000 0.932 121 T CB 0.336 69.279 68.868 0.126 0.000 1.087 121 T HN 0.295 nan 8.240 nan 0.000 0.512 122 T N 1.597 116.334 114.554 0.304 0.000 2.971 122 T HA 0.538 4.887 4.350 -0.000 0.000 0.304 122 T C -1.980 173.055 174.700 0.557 0.000 1.038 122 T CA -0.631 61.695 62.100 0.376 0.000 1.007 122 T CB 1.429 70.504 68.868 0.346 0.000 1.055 122 T HN 0.227 nan 8.240 nan 0.000 0.451 123 W N 2.260 123.671 121.300 0.184 0.000 2.606 123 W HA 0.746 5.406 4.660 -0.000 0.000 0.332 123 W C -0.897 175.793 176.519 0.285 0.000 1.052 123 W CA -1.522 55.917 57.345 0.158 0.000 1.223 123 W CB 0.984 30.554 29.460 0.184 0.000 1.383 123 W HN 0.562 nan 8.180 nan 0.000 0.524 124 F N 2.491 122.578 119.950 0.229 0.000 2.507 124 F HA 0.581 5.108 4.527 -0.000 0.000 0.325 124 F C -1.273 174.543 175.800 0.026 0.000 1.116 124 F CA -0.878 57.245 58.000 0.206 0.000 0.930 124 F CB 1.058 40.156 39.000 0.163 0.000 1.146 124 F HN 0.267 nan 8.300 nan 0.000 0.447 125 W N 4.414 125.715 121.300 0.002 0.000 2.819 125 W HA 0.388 5.048 4.660 -0.000 0.000 0.337 125 W C -1.207 175.324 176.519 0.020 0.000 1.077 125 W CA -0.661 56.730 57.345 0.078 0.000 1.226 125 W CB 1.387 30.863 29.460 0.028 0.000 1.419 125 W HN 0.268 nan 8.180 nan 0.000 0.502 126 D N 1.989 122.591 120.400 0.337 0.000 2.280 126 D HA 0.438 5.077 4.640 -0.000 0.000 0.236 126 D C -0.784 175.620 176.300 0.172 0.000 1.082 126 D CA -0.252 53.883 54.000 0.225 0.000 0.834 126 D CB 1.861 42.779 40.800 0.196 0.000 1.100 126 D HN -0.026 nan 8.370 nan 0.000 0.486 127 V N 1.888 121.853 119.914 0.085 0.000 2.459 127 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 127 V C 0.200 176.302 176.094 0.014 0.000 1.029 127 V CA -0.655 61.672 62.300 0.044 0.000 0.874 127 V CB 1.861 33.677 31.823 -0.013 0.000 0.985 127 V HN 0.412 nan 8.190 nan 0.000 0.438 128 S N 5.336 121.053 115.700 0.030 0.000 2.454 128 S HA 0.775 5.245 4.470 -0.000 0.000 0.306 128 S C -0.637 173.980 174.600 0.029 0.000 1.100 128 S CA -0.491 57.726 58.200 0.028 0.000 1.087 128 S CB 1.232 64.466 63.200 0.057 0.000 1.019 128 S HN 0.495 nan 8.310 nan 0.000 0.480 129 L N 3.933 125.177 121.223 0.033 0.000 2.319 129 L HA 0.581 4.920 4.340 -0.000 0.000 0.281 129 L C 0.228 177.170 176.870 0.119 0.000 1.005 129 L CA -0.304 54.590 54.840 0.090 0.000 0.828 129 L CB 1.059 43.230 42.059 0.188 0.000 1.227 129 L HN 0.460 nan 8.230 nan 0.000 0.415 130 R N 0.685 121.252 120.500 0.111 0.000 2.854 130 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 130 R C -1.036 175.339 176.300 0.124 0.000 0.996 130 R CA -1.098 55.071 56.100 0.115 0.000 0.961 130 R CB 1.794 32.145 30.300 0.084 0.000 1.182 130 R HN 0.655 nan 8.270 nan 0.000 0.479 131 D N -0.537 119.938 120.400 0.126 0.000 2.478 131 D HA 0.044 4.684 4.640 -0.000 0.000 0.269 131 D C 0.113 176.474 176.300 0.102 0.000 1.232 131 D CA -0.467 53.608 54.000 0.125 0.000 1.059 131 D CB 0.391 41.267 40.800 0.127 0.000 1.104 131 D HN 0.294 nan 8.370 nan 0.000 0.566 132 D N -1.002 119.464 120.400 0.110 0.000 2.264 132 D HA -0.015 4.624 4.640 -0.000 0.000 0.208 132 D C 1.465 177.798 176.300 0.054 0.000 0.966 132 D CA 1.245 55.294 54.000 0.083 0.000 0.864 132 D CB -0.293 40.577 40.800 0.116 0.000 0.933 132 D HN 0.516 nan 8.370 nan 0.000 0.499 133 A N -0.527 122.329 122.820 0.062 0.000 2.251 133 A HA 0.445 4.764 4.320 -0.000 0.000 0.209 133 A C 1.790 179.402 177.584 0.046 0.000 1.187 133 A CA 0.884 52.950 52.037 0.049 0.000 0.823 133 A CB -0.102 18.929 19.000 0.053 0.000 0.846 133 A HN 0.207 nan 8.150 nan 0.000 0.486 134 G N -0.545 108.287 108.800 0.052 0.000 2.179 134 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 134 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 134 G C 0.341 175.278 174.900 0.061 0.000 0.977 134 G CA 0.252 45.382 45.100 0.050 0.000 0.641 134 G HN 0.618 nan 8.290 nan 0.000 0.533 135 R N -0.491 120.052 120.500 0.073 0.000 2.543 135 R HA 0.401 4.741 4.340 -0.000 0.000 0.277 135 R C 0.332 176.698 176.300 0.110 0.000 1.074 135 R CA -0.645 55.506 56.100 0.084 0.000 1.076 135 R CB 0.696 31.047 30.300 0.087 0.000 0.993 135 R HN 0.196 nan 8.270 nan 0.000 0.459 136 L N 3.672 124.971 121.223 0.126 0.000 2.407 136 L HA 0.042 4.381 4.340 -0.000 0.000 0.282 136 L C 0.222 177.230 176.870 0.229 0.000 1.110 136 L CA 0.343 55.288 54.840 0.174 0.000 0.863 136 L CB 0.477 42.660 42.059 0.206 0.000 1.207 136 L HN 0.768 nan 8.230 nan 0.000 0.454 137 C N 3.756 123.150 119.300 0.158 0.000 2.611 137 C HA 0.716 5.176 4.460 -0.000 0.000 0.282 137 C C 0.987 175.905 174.990 -0.120 0.000 1.321 137 C CA 0.186 59.276 59.018 0.120 0.000 1.747 137 C CB -1.048 26.809 27.740 0.194 0.000 2.124 137 C HN 0.921 nan 8.230 nan 0.000 0.531 138 A N -0.213 122.456 122.820 -0.252 0.000 2.601 138 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 138 A C -1.247 176.026 177.584 -0.519 0.000 1.075 138 A CA -0.089 51.527 52.037 -0.701 0.000 0.671 138 A CB 0.656 19.190 19.000 -0.777 0.000 1.277 138 A HN 0.679 nan 8.150 nan 0.000 0.417 139 V N -1.794 117.712 119.914 -0.679 0.000 2.962 139 V HA 0.971 5.091 4.120 -0.000 0.000 0.313 139 V C -0.272 175.604 176.094 -0.363 0.000 1.099 139 V CA -0.315 61.776 62.300 -0.349 0.000 0.971 139 V CB 1.568 33.286 31.823 -0.176 0.000 1.028 139 V HN 1.689 nan 8.190 nan 0.000 0.430 140 S N 1.459 117.037 115.700 -0.203 0.000 2.557 140 S HA 0.681 5.151 4.470 -0.000 0.000 0.291 140 S C -0.557 173.984 174.600 -0.100 0.000 1.116 140 S CA -0.329 57.766 58.200 -0.174 0.000 0.992 140 S CB 1.777 64.902 63.200 -0.125 0.000 1.028 140 S HN 1.025 nan 8.310 nan 0.000 0.484 141 S N 5.343 120.988 115.700 -0.092 0.000 2.420 141 S HA 0.506 4.976 4.470 -0.000 0.000 0.313 141 S C -0.532 173.907 174.600 -0.269 0.000 1.079 141 S CA -0.657 57.498 58.200 -0.076 0.000 1.104 141 S CB 0.487 63.788 63.200 0.169 0.000 0.969 141 S HN 0.686 nan 8.310 nan 0.000 0.471 142 M N 2.665 121.992 119.600 -0.456 0.000 2.205 142 M HA 0.383 4.863 4.480 -0.000 0.000 0.344 142 M C 0.067 176.029 176.300 -0.563 0.000 1.085 142 M CA -0.436 54.653 55.300 -0.351 0.000 1.001 142 M CB 1.291 33.806 32.600 -0.142 0.000 1.626 142 M HN 0.447 nan 8.290 nan 0.000 0.442 143 S N 4.440 119.972 115.700 -0.280 0.000 2.474 143 S HA 0.679 5.148 4.470 -0.000 0.000 0.321 143 S C -0.675 173.970 174.600 0.076 0.000 1.080 143 S CA -0.660 57.505 58.200 -0.058 0.000 1.106 143 S CB 0.354 63.611 63.200 0.096 0.000 0.984 143 S HN 0.479 nan 8.310 nan 0.000 0.464 144 I N 4.184 124.863 120.570 0.182 0.000 2.362 144 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 144 I C 0.603 176.804 176.117 0.141 0.000 0.994 144 I CA -0.896 60.491 61.300 0.146 0.000 1.158 144 I CB 0.641 38.747 38.000 0.175 0.000 1.315 144 I HN 0.655 nan 8.210 nan 0.000 0.451 145 A N 6.779 129.648 122.820 0.083 0.000 2.363 145 A HA 0.586 4.905 4.320 -0.000 0.000 0.270 145 A C -0.186 177.410 177.584 0.020 0.000 1.121 145 A CA -0.306 51.776 52.037 0.075 0.000 0.800 145 A CB 0.581 19.617 19.000 0.061 0.000 1.052 145 A HN 0.489 nan 8.150 nan 0.000 0.493 146 V N 4.898 124.828 119.914 0.025 0.000 2.409 146 V HA 0.568 4.687 4.120 -0.000 0.000 0.291 146 V C -0.184 175.916 176.094 0.010 0.000 1.020 146 V CA -0.635 61.647 62.300 -0.030 0.000 0.848 146 V CB 1.162 32.938 31.823 -0.078 0.000 0.990 146 V HN 0.976 nan 8.190 nan 0.000 0.430 147 R N 4.479 124.976 120.500 -0.005 0.000 2.808 147 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 147 R C -3.057 173.239 176.300 -0.006 0.000 0.995 147 R CA -2.416 53.688 56.100 0.007 0.000 0.917 147 R CB 2.187 32.494 30.300 0.011 0.000 1.217 147 R HN 0.292 nan 8.270 nan 0.000 0.471 148 P HA 0.185 nan 4.420 nan 0.000 0.271 148 P C -0.233 177.057 177.300 -0.017 0.000 1.216 148 P CA -0.283 62.810 63.100 -0.012 0.000 0.771 148 P CB 0.597 32.295 31.700 -0.004 0.000 0.864 149 R N 2.795 123.275 120.500 -0.033 0.000 2.640 149 R HA 0.083 4.423 4.340 -0.000 0.000 0.270 149 R C 0.591 176.879 176.300 -0.020 0.000 1.024 149 R CA 0.162 56.243 56.100 -0.033 0.000 1.085 149 R CB 0.290 30.552 30.300 -0.063 0.000 0.963 149 R HN 0.457 nan 8.270 nan 0.000 0.426 150 R N 2.024 122.518 120.500 -0.011 0.000 2.457 150 R HA 0.071 4.410 4.340 -0.000 0.000 0.284 150 R C -0.181 176.114 176.300 -0.009 0.000 1.024 150 R CA -0.767 55.329 56.100 -0.007 0.000 1.025 150 R CB 0.763 31.062 30.300 -0.001 0.000 1.063 150 R HN 0.635 nan 8.270 nan 0.000 0.493 151 D N 0.000 120.395 120.400 -0.009 0.000 6.856 151 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 151 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 151 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683