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 1e2y_1_D DATA FIRST_RESID 5 DATA SEQUENCE AAKLNHPAPE FDDXALXPNG TFKKVSLSSY KGKYVVLFFY PXDFTFVCPT DATA SEQUENCE EIIQFSDDAK RFAEINTEVI SCSCDSEYSH LQWTSVDRKK GGLGPXAIPX DATA SEQUENCE LADKTKAIAR AYGVLDEDSG VAYRGVFIID PNGKLRQIII NDXPIGRNVE DATA SEQUENCE EVIRLVEALQ FVEEHG 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.506 177.584 -0.129 0.000 1.274 5 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 5 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 6 A N -0.237 122.542 122.820 -0.068 0.000 2.586 6 A HA 0.581 4.901 4.320 -0.000 0.000 0.296 6 A C -1.559 176.034 177.584 0.015 0.000 1.040 6 A CA -0.451 51.531 52.037 -0.092 0.000 0.701 6 A CB 0.559 19.416 19.000 -0.239 0.000 1.277 6 A HN 0.259 nan 8.150 nan 0.000 0.413 7 K N 0.876 121.308 120.400 0.054 0.000 2.156 7 K HA 0.639 4.959 4.320 -0.000 0.000 0.254 7 K C -0.863 175.805 176.600 0.112 0.000 0.950 7 K CA -0.866 55.501 56.287 0.134 0.000 0.849 7 K CB 1.738 34.430 32.500 0.320 0.000 1.100 7 K HN 0.466 nan 8.250 nan 0.000 0.434 8 L N 2.763 124.018 121.223 0.054 0.000 2.452 8 L HA 0.041 4.381 4.340 -0.000 0.000 0.267 8 L C 0.895 177.695 176.870 -0.118 0.000 1.188 8 L CA 0.732 55.580 54.840 0.014 0.000 0.821 8 L CB -0.170 41.898 42.059 0.014 0.000 1.102 8 L HN 0.709 nan 8.230 nan 0.000 0.470 9 N N 0.416 119.073 118.700 -0.071 0.000 2.713 9 N HA -0.241 4.498 4.740 -0.000 0.000 0.251 9 N C -0.507 174.894 175.510 -0.182 0.000 1.117 9 N CA 0.869 53.842 53.050 -0.128 0.000 0.770 9 N CB -1.003 37.376 38.487 -0.179 0.000 1.137 9 N HN 0.560 nan 8.380 nan 0.000 0.566 10 H N -0.336 118.746 119.070 0.020 0.000 2.538 10 H HA 0.318 4.874 4.556 -0.000 0.000 0.353 10 H C -2.108 173.219 175.328 -0.003 0.000 1.109 10 H CA -1.729 54.320 56.048 0.002 0.000 1.192 10 H CB 1.489 31.245 29.762 -0.010 0.000 1.555 10 H HN -0.066 nan 8.280 nan 0.000 0.518 11 P HA -0.056 nan 4.420 nan 0.000 0.257 11 P C -0.079 177.240 177.300 0.031 0.000 1.162 11 P CA 0.131 63.264 63.100 0.054 0.000 0.762 11 P CB 0.115 31.829 31.700 0.024 0.000 0.753 12 A N 6.612 129.458 122.820 0.042 0.000 2.547 12 A HA 0.217 4.537 4.320 -0.000 0.000 0.233 12 A C -1.830 175.741 177.584 -0.022 0.000 1.067 12 A CA -0.872 51.184 52.037 0.033 0.000 0.763 12 A CB -1.458 17.639 19.000 0.162 0.000 1.007 12 A HN 0.423 nan 8.150 nan 0.000 0.506 13 P HA 0.174 nan 4.420 nan 0.000 0.263 13 P C -0.318 177.028 177.300 0.078 0.000 1.195 13 P CA 0.168 63.187 63.100 -0.135 0.000 0.762 13 P CB 0.450 31.879 31.700 -0.452 0.000 0.799 14 E N 3.664 123.873 120.200 0.014 0.000 2.344 14 E HA 0.268 4.618 4.350 -0.000 0.000 0.270 14 E C -0.978 175.666 176.600 0.075 0.000 1.021 14 E CA -0.086 56.291 56.400 -0.038 0.000 0.887 14 E CB -0.154 29.511 29.700 -0.059 0.000 0.997 14 E HN 0.293 nan 8.360 nan 0.000 0.429 15 F N 1.806 121.810 119.950 0.090 0.000 2.532 15 F HA 0.662 5.189 4.527 -0.000 0.000 0.321 15 F C -0.842 174.988 175.800 0.049 0.000 1.089 15 F CA -1.321 56.722 58.000 0.072 0.000 0.926 15 F CB 1.733 40.770 39.000 0.062 0.000 1.168 15 F HN 0.224 nan 8.300 nan 0.000 0.459 16 D N 2.615 123.176 120.400 0.269 0.000 2.319 16 D HA 0.266 4.906 4.640 -0.000 0.000 0.237 16 D C -1.866 174.521 176.300 0.145 0.000 1.353 16 D CA 0.166 54.266 54.000 0.167 0.000 0.992 16 D CB 1.238 42.077 40.800 0.065 0.000 1.368 16 D HN 0.804 nan 8.370 nan 0.000 0.564 23 N N 1.012 119.719 118.700 0.012 0.000 2.004 23 N HA -0.041 4.699 4.740 -0.000 0.000 0.196 23 N C 1.301 176.794 175.510 -0.028 0.000 1.064 23 N CA 2.365 55.410 53.050 -0.008 0.000 0.855 23 N CB -0.914 37.566 38.487 -0.011 0.000 1.056 23 N HN 0.357 nan 8.380 nan 0.000 0.423 24 G N -1.212 107.560 108.800 -0.048 0.000 4.616 24 G HA2 0.036 3.996 3.960 -0.000 0.000 0.214 24 G HA3 0.036 3.996 3.960 -0.000 0.000 0.214 24 G C -0.190 174.586 174.900 -0.207 0.000 0.653 24 G CA 0.029 45.062 45.100 -0.111 0.000 0.816 24 G HN 0.461 nan 8.290 nan 0.000 0.601 25 T N 0.850 115.336 114.554 -0.114 0.000 2.788 25 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 25 T C -0.795 173.909 174.700 0.007 0.000 1.007 25 T CA 0.200 62.237 62.100 -0.105 0.000 1.005 25 T CB 1.195 70.058 68.868 -0.008 0.000 1.012 25 T HN -0.024 nan 8.240 nan 0.000 0.530 26 F N 1.640 121.583 119.950 -0.011 0.000 2.366 26 F HA 0.508 5.035 4.527 -0.000 0.000 0.366 26 F C 0.367 176.177 175.800 0.018 0.000 1.096 26 F CA -1.325 56.675 58.000 -0.002 0.000 1.060 26 F CB 0.994 39.982 39.000 -0.021 0.000 1.282 26 F HN 0.351 nan 8.300 nan 0.000 0.450 27 K N 3.005 123.536 120.400 0.218 0.000 2.316 27 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 27 K C -0.745 175.915 176.600 0.100 0.000 0.934 27 K CA -0.875 55.489 56.287 0.128 0.000 0.802 27 K CB 1.901 34.459 32.500 0.098 0.000 1.171 27 K HN 0.491 nan 8.250 nan 0.000 0.426 28 K N 3.596 124.042 120.400 0.077 0.000 2.284 28 K HA 0.184 4.504 4.320 -0.000 0.000 0.287 28 K C -1.004 175.648 176.600 0.087 0.000 1.081 28 K CA -0.513 55.815 56.287 0.069 0.000 0.910 28 K CB 0.784 33.315 32.500 0.051 0.000 1.088 28 K HN 0.306 nan 8.250 nan 0.000 0.478 29 V N 3.237 123.230 119.914 0.131 0.000 2.532 29 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 29 V C -0.049 176.193 176.094 0.246 0.000 1.041 29 V CA -0.638 61.776 62.300 0.190 0.000 0.926 29 V CB 1.473 33.462 31.823 0.276 0.000 0.992 29 V HN 0.899 nan 8.190 nan 0.000 0.457 30 S N 3.632 119.429 115.700 0.162 0.000 2.542 30 S HA 0.470 4.940 4.470 -0.000 0.000 0.293 30 S C 0.301 174.789 174.600 -0.187 0.000 1.089 30 S CA -0.627 57.563 58.200 -0.017 0.000 0.961 30 S CB 1.791 64.964 63.200 -0.045 0.000 1.062 30 S HN 0.611 nan 8.310 nan 0.000 0.483 31 L N 3.789 124.489 121.223 -0.872 0.000 2.191 31 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 31 L C 2.436 179.208 176.870 -0.164 0.000 1.103 31 L CA 2.570 56.938 54.840 -0.786 0.000 0.769 31 L CB -0.812 40.577 42.059 -1.116 0.000 0.908 31 L HN 0.963 nan 8.230 nan 0.000 0.438 32 S N -2.458 113.152 115.700 -0.149 0.000 2.447 32 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 32 S C 1.954 176.542 174.600 -0.019 0.000 1.006 32 S CA 0.980 59.144 58.200 -0.060 0.000 0.957 32 S CB -0.637 62.524 63.200 -0.066 0.000 0.773 32 S HN 0.501 nan 8.310 nan 0.000 0.507 33 S N 1.185 116.870 115.700 -0.024 0.000 2.383 33 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 33 S C 1.126 175.642 174.600 -0.140 0.000 1.030 33 S CA 1.359 59.493 58.200 -0.111 0.000 1.002 33 S CB -0.613 62.460 63.200 -0.211 0.000 0.829 33 S HN 0.751 nan 8.310 nan 0.000 0.467 34 Y N 1.320 121.606 120.300 -0.023 0.000 2.529 34 Y HA 0.225 4.775 4.550 -0.000 0.000 0.290 34 Y C 0.933 176.826 175.900 -0.012 0.000 1.177 34 Y CA -0.168 57.934 58.100 0.003 0.000 1.305 34 Y CB -0.331 38.148 38.460 0.031 0.000 1.047 34 Y HN 0.052 nan 8.280 nan 0.000 0.522 35 K N 0.975 121.429 120.400 0.089 0.000 2.320 35 K HA 0.153 4.472 4.320 -0.000 0.000 0.273 35 K C 0.917 177.533 176.600 0.028 0.000 1.146 35 K CA 1.141 57.450 56.287 0.037 0.000 1.144 35 K CB -0.588 31.915 32.500 0.005 0.000 0.878 35 K HN 0.544 nan 8.250 nan 0.000 0.458 36 G N 3.517 112.332 108.800 0.026 0.000 3.110 36 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.205 36 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.205 36 G C -0.545 174.381 174.900 0.044 0.000 1.019 36 G CA -0.525 44.589 45.100 0.023 0.000 0.826 36 G HN 0.520 nan 8.290 nan 0.000 0.481 37 K N -0.234 120.218 120.400 0.086 0.000 2.350 37 K HA 0.681 5.001 4.320 -0.000 0.000 0.241 37 K C -1.102 175.569 176.600 0.117 0.000 0.994 37 K CA -1.000 55.377 56.287 0.150 0.000 0.839 37 K CB 1.715 34.346 32.500 0.219 0.000 1.244 37 K HN 0.037 nan 8.250 nan 0.000 0.443 38 Y N 0.364 120.728 120.300 0.108 0.000 2.304 38 Y HA 0.247 4.797 4.550 -0.000 0.000 0.327 38 Y C 0.174 176.107 175.900 0.054 0.000 1.209 38 Y CA -0.280 57.873 58.100 0.088 0.000 1.299 38 Y CB 1.072 39.590 38.460 0.097 0.000 1.249 38 Y HN 0.096 nan 8.280 nan 0.000 0.519 39 V N 3.069 123.072 119.914 0.149 0.000 2.735 39 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 39 V C -0.974 175.122 176.094 0.003 0.000 1.061 39 V CA -1.037 61.254 62.300 -0.014 0.000 0.913 39 V CB 2.024 33.746 31.823 -0.167 0.000 1.005 39 V HN 0.409 nan 8.190 nan 0.000 0.428 40 V N 5.099 124.957 119.914 -0.094 0.000 2.350 40 V HA 0.441 4.561 4.120 -0.000 0.000 0.285 40 V C -0.559 175.498 176.094 -0.062 0.000 1.014 40 V CA -0.417 61.842 62.300 -0.069 0.000 0.831 40 V CB 1.455 33.142 31.823 -0.226 0.000 1.000 40 V HN 0.659 nan 8.190 nan 0.000 0.433 41 L N 7.694 128.913 121.223 -0.007 0.000 2.295 41 L HA 0.832 5.171 4.340 -0.000 0.000 0.285 41 L C -0.811 176.069 176.870 0.016 0.000 1.035 41 L CA -0.044 54.705 54.840 -0.152 0.000 0.806 41 L CB 1.127 43.008 42.059 -0.296 0.000 1.214 41 L HN 0.567 nan 8.230 nan 0.000 0.426 42 F N 3.107 122.792 119.950 -0.441 0.000 2.591 42 F HA 0.775 5.302 4.527 -0.000 0.000 0.309 42 F C -1.741 173.846 175.800 -0.355 0.000 1.098 42 F CA -1.460 56.380 58.000 -0.267 0.000 0.937 42 F CB 0.801 39.505 39.000 -0.494 0.000 1.250 42 F HN 0.247 nan 8.300 nan 0.000 0.447 43 F N 2.264 122.151 119.950 -0.104 0.000 2.523 43 F HA 0.743 5.270 4.527 -0.000 0.000 0.329 43 F C -0.613 175.193 175.800 0.011 0.000 1.061 43 F CA -1.333 56.549 58.000 -0.197 0.000 0.967 43 F CB 1.757 40.700 39.000 -0.094 0.000 1.218 43 F HN 0.628 nan 8.300 nan 0.000 0.480 44 Y N -0.871 119.473 120.300 0.073 0.000 2.513 44 Y HA 0.753 5.303 4.550 -0.000 0.000 0.340 44 Y C -3.258 172.667 175.900 0.041 0.000 1.055 44 Y CA -3.377 54.766 58.100 0.072 0.000 1.020 44 Y CB 0.530 39.023 38.460 0.054 0.000 1.301 44 Y HN 0.293 nan 8.280 nan 0.000 0.453 48 F N 2.325 121.767 119.950 -0.847 0.000 2.661 48 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 48 F C 1.430 177.102 175.800 -0.213 0.000 1.244 48 F CA 0.047 57.658 58.000 -0.649 0.000 1.290 48 F CB 0.014 38.815 39.000 -0.333 0.000 1.677 48 F HN -0.138 nan 8.300 nan 0.000 0.649 49 T N 0.065 114.564 114.554 -0.091 0.000 3.681 49 T HA 0.032 4.382 4.350 -0.000 0.000 0.423 49 T C 0.988 175.898 174.700 0.350 0.000 1.156 49 T CA 0.631 62.826 62.100 0.158 0.000 1.072 49 T CB 0.448 69.412 68.868 0.159 0.000 1.505 49 T HN 0.253 nan 8.240 nan 0.000 0.516 50 F N -1.103 118.901 119.950 0.088 0.000 2.223 50 F HA 0.310 4.837 4.527 -0.000 0.000 0.229 50 F C 1.763 177.624 175.800 0.102 0.000 1.066 50 F CA 0.370 58.423 58.000 0.088 0.000 1.199 50 F CB -0.331 38.706 39.000 0.061 0.000 1.539 50 F HN 0.303 nan 8.300 nan 0.000 0.554 51 V N -2.649 117.461 119.914 0.326 0.000 3.483 51 V HA 0.218 4.338 4.120 -0.000 0.000 0.301 51 V C 0.419 176.610 176.094 0.163 0.000 1.389 51 V CA -0.179 62.238 62.300 0.195 0.000 1.101 51 V CB -0.549 31.375 31.823 0.168 0.000 0.971 51 V HN 0.444 nan 8.190 nan 0.000 0.434 52 C N 3.215 122.628 119.300 0.189 0.000 2.361 52 C HA 0.496 4.956 4.460 -0.000 0.000 0.336 52 C C -0.346 174.750 174.990 0.175 0.000 1.406 52 C CA -0.404 58.711 59.018 0.162 0.000 1.763 52 C CB -0.379 27.452 27.740 0.151 0.000 2.761 52 C HN 0.561 nan 8.230 nan 0.000 0.566 53 P HA 0.042 nan 4.420 nan 0.000 0.252 53 P C 1.416 178.719 177.300 0.004 0.000 1.211 53 P CA 0.677 63.831 63.100 0.090 0.000 0.824 53 P CB 0.183 31.914 31.700 0.053 0.000 1.077 54 T N 1.398 115.975 114.554 0.039 0.000 2.536 54 T HA -0.255 4.095 4.350 -0.000 0.000 0.263 54 T C 1.736 176.458 174.700 0.038 0.000 1.115 54 T CA 2.188 64.302 62.100 0.024 0.000 1.180 54 T CB -0.906 67.987 68.868 0.041 0.000 0.864 54 T HN 0.298 nan 8.240 nan 0.000 0.419 55 E N 0.519 120.771 120.200 0.087 0.000 2.048 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 55 E C 2.228 178.977 176.600 0.248 0.000 1.021 55 E CA 1.740 58.233 56.400 0.154 0.000 0.825 55 E CB -0.377 29.450 29.700 0.213 0.000 0.756 55 E HN 0.566 nan 8.360 nan 0.000 0.454 56 I N 0.751 121.449 120.570 0.213 0.000 2.151 56 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 56 I C 2.536 178.754 176.117 0.169 0.000 1.080 56 I CA 1.237 62.676 61.300 0.232 0.000 1.339 56 I CB -0.428 37.538 38.000 -0.057 0.000 1.039 56 I HN 0.244 nan 8.210 nan 0.000 0.409 57 I N -0.059 120.529 120.570 0.030 0.000 2.142 57 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 57 I C 2.758 178.886 176.117 0.019 0.000 1.078 57 I CA 1.214 62.507 61.300 -0.012 0.000 1.343 57 I CB -0.567 37.392 38.000 -0.068 0.000 1.046 57 I HN 0.318 nan 8.210 nan 0.000 0.405 58 Q N 0.477 120.270 119.800 -0.012 0.000 2.182 58 Q HA -0.260 4.079 4.340 -0.000 0.000 0.213 58 Q C 2.182 178.107 176.000 -0.124 0.000 1.000 58 Q CA 2.183 57.926 55.803 -0.101 0.000 0.889 58 Q CB -0.548 28.079 28.738 -0.184 0.000 0.932 58 Q HN 0.454 nan 8.270 nan 0.000 0.415 59 F N -0.177 119.711 119.950 -0.103 0.000 2.075 59 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 59 F C 2.902 178.700 175.800 -0.004 0.000 1.113 59 F CA 1.458 59.390 58.000 -0.112 0.000 1.218 59 F CB -0.887 37.852 39.000 -0.436 0.000 0.984 59 F HN 0.032 nan 8.300 nan 0.000 0.472 60 S N -0.166 115.649 115.700 0.192 0.000 2.380 60 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 60 S C 1.818 176.467 174.600 0.081 0.000 1.043 60 S CA 1.992 60.264 58.200 0.121 0.000 1.038 60 S CB -0.475 62.760 63.200 0.058 0.000 0.872 60 S HN 0.306 nan 8.310 nan 0.000 0.456 61 D N 1.027 121.451 120.400 0.041 0.000 2.077 61 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 61 D C 1.340 177.653 176.300 0.021 0.000 0.986 61 D CA 1.341 55.347 54.000 0.011 0.000 0.829 61 D CB -0.885 39.899 40.800 -0.026 0.000 0.983 61 D HN 0.475 nan 8.370 nan 0.000 0.453 62 D N 0.454 120.859 120.400 0.008 0.000 2.403 62 D HA 0.010 4.650 4.640 -0.000 0.000 0.227 62 D C 1.691 178.085 176.300 0.157 0.000 0.995 62 D CA 0.514 54.508 54.000 -0.010 0.000 0.928 62 D CB -0.004 40.716 40.800 -0.134 0.000 0.887 62 D HN 0.129 nan 8.370 nan 0.000 0.529 63 A N 0.693 123.638 122.820 0.209 0.000 1.917 63 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 63 A C 2.095 179.802 177.584 0.206 0.000 1.182 63 A CA 1.512 53.704 52.037 0.258 0.000 0.633 63 A CB -0.299 18.801 19.000 0.167 0.000 0.819 63 A HN 0.039 nan 8.150 nan 0.000 0.448 64 K N -0.404 120.063 120.400 0.112 0.000 1.985 64 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 64 K C 2.246 178.881 176.600 0.059 0.000 1.047 64 K CA 1.836 58.167 56.287 0.073 0.000 0.932 64 K CB -0.354 32.166 32.500 0.033 0.000 0.716 64 K HN 0.459 nan 8.250 nan 0.000 0.439 65 R N -1.005 119.496 120.500 0.002 0.000 2.117 65 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 65 R C 2.006 178.259 176.300 -0.079 0.000 1.143 65 R CA 1.670 57.721 56.100 -0.082 0.000 0.968 65 R CB -0.355 29.833 30.300 -0.187 0.000 0.863 65 R HN 0.136 nan 8.270 nan 0.000 0.444 66 F N 0.364 120.317 119.950 0.005 0.000 2.084 66 F HA -0.027 4.500 4.527 -0.000 0.000 0.296 66 F C 2.529 178.354 175.800 0.040 0.000 1.111 66 F CA 1.423 59.436 58.000 0.022 0.000 1.224 66 F CB -0.885 38.144 39.000 0.048 0.000 0.991 66 F HN 0.138 nan 8.300 nan 0.000 0.471 67 A N -0.490 122.489 122.820 0.266 0.000 1.997 67 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 67 A C 2.126 179.785 177.584 0.125 0.000 1.172 67 A CA 2.057 54.201 52.037 0.178 0.000 0.645 67 A CB -0.995 18.088 19.000 0.138 0.000 0.813 67 A HN 0.486 nan 8.150 nan 0.000 0.454 68 E N -1.424 118.829 120.200 0.090 0.000 2.160 68 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 68 E C 0.582 177.212 176.600 0.049 0.000 0.991 68 E CA 0.914 57.344 56.400 0.049 0.000 0.810 68 E CB -0.037 29.671 29.700 0.013 0.000 0.742 68 E HN 0.531 nan 8.360 nan 0.000 0.466 69 I N 0.853 121.464 120.570 0.068 0.000 3.731 69 I HA 0.085 4.255 4.170 -0.000 0.000 0.341 69 I C 0.134 176.308 176.117 0.095 0.000 1.532 69 I CA 0.258 61.591 61.300 0.055 0.000 1.163 69 I CB -0.860 37.148 38.000 0.014 0.000 1.339 69 I HN 0.115 nan 8.210 nan 0.000 0.449 70 N N 0.958 119.735 118.700 0.128 0.000 2.708 70 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 70 N C -0.427 175.231 175.510 0.246 0.000 1.123 70 N CA 0.889 54.045 53.050 0.177 0.000 0.739 70 N CB -0.516 38.089 38.487 0.196 0.000 1.113 70 N HN 0.604 nan 8.380 nan 0.000 0.561 71 T N -2.068 112.629 114.554 0.239 0.000 2.824 71 T HA 0.594 4.943 4.350 -0.000 0.000 0.282 71 T C -0.515 174.300 174.700 0.190 0.000 0.993 71 T CA -0.807 61.443 62.100 0.250 0.000 0.967 71 T CB 2.571 71.592 68.868 0.256 0.000 0.960 71 T HN 0.246 nan 8.240 nan 0.000 0.441 72 E N 1.378 121.671 120.200 0.154 0.000 2.202 72 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 72 E C -0.656 175.928 176.600 -0.027 0.000 0.951 72 E CA -0.877 55.610 56.400 0.145 0.000 0.813 72 E CB 1.808 31.720 29.700 0.353 0.000 1.151 72 E HN 0.780 nan 8.360 nan 0.000 0.398 73 V N 3.507 123.401 119.914 -0.033 0.000 2.960 73 V HA 0.787 4.907 4.120 -0.000 0.000 0.315 73 V C -0.968 175.129 176.094 0.004 0.000 1.087 73 V CA -0.662 61.575 62.300 -0.104 0.000 0.982 73 V CB 1.625 33.332 31.823 -0.193 0.000 1.039 73 V HN 0.795 nan 8.190 nan 0.000 0.437 74 I N 3.447 124.008 120.570 -0.015 0.000 2.743 74 I HA 0.628 4.798 4.170 -0.000 0.000 0.292 74 I C -0.160 175.791 176.117 -0.276 0.000 1.343 74 I CA 0.039 61.297 61.300 -0.071 0.000 1.038 74 I CB 2.245 40.160 38.000 -0.143 0.000 1.311 74 I HN 1.138 nan 8.210 nan 0.000 0.426 75 S N 6.411 121.855 115.700 -0.426 0.000 2.694 75 S HA 0.786 5.256 4.470 -0.000 0.000 0.278 75 S C -0.565 173.556 174.600 -0.797 0.000 1.152 75 S CA -0.296 57.267 58.200 -1.061 0.000 1.010 75 S CB 1.745 64.501 63.200 -0.740 0.000 1.104 75 S HN 0.974 nan 8.310 nan 0.000 0.547 76 C N 0.899 119.676 119.300 -0.871 0.000 3.279 76 C HA 0.735 5.195 4.460 -0.000 0.000 0.386 76 C C -0.866 173.613 174.990 -0.851 0.000 1.081 76 C CA 0.423 58.980 59.018 -0.768 0.000 1.192 76 C CB 0.475 27.574 27.740 -1.068 0.000 1.552 76 C HN 1.702 nan 8.230 nan 0.000 0.559 77 S N 2.435 117.791 115.700 -0.574 0.000 2.611 77 S HA 0.473 4.943 4.470 -0.000 0.000 0.268 77 S C -0.296 174.165 174.600 -0.231 0.000 1.156 77 S CA -0.337 57.526 58.200 -0.562 0.000 0.817 77 S CB 0.659 63.220 63.200 -1.064 0.000 1.122 77 S HN 1.147 nan 8.310 nan 0.000 0.466 78 C N 1.961 121.166 119.300 -0.157 0.000 2.377 78 C HA 0.391 4.851 4.460 -0.000 0.000 0.341 78 C C 0.207 175.142 174.990 -0.091 0.000 1.304 78 C CA -0.481 58.478 59.018 -0.097 0.000 1.690 78 C CB -2.505 25.198 27.740 -0.063 0.000 1.808 78 C HN 0.599 nan 8.230 nan 0.000 0.592 79 D N 0.973 121.315 120.400 -0.097 0.000 2.268 79 D HA 0.264 4.904 4.640 -0.000 0.000 0.249 79 D C 0.028 176.179 176.300 -0.249 0.000 1.008 79 D CA 0.260 54.206 54.000 -0.089 0.000 0.939 79 D CB 1.672 42.495 40.800 0.038 0.000 1.170 79 D HN 0.327 nan 8.370 nan 0.000 0.468 80 S N -0.048 115.553 115.700 -0.165 0.000 2.562 80 S HA 0.014 4.483 4.470 -0.000 0.000 0.281 80 S C 1.331 175.783 174.600 -0.248 0.000 1.333 80 S CA -0.551 57.543 58.200 -0.175 0.000 1.052 80 S CB 0.943 64.103 63.200 -0.067 0.000 0.884 80 S HN 0.483 nan 8.310 nan 0.000 0.506 81 E N 1.353 121.402 120.200 -0.252 0.000 2.147 81 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 81 E C 0.904 177.566 176.600 0.104 0.000 1.005 81 E CA 1.685 57.921 56.400 -0.274 0.000 0.810 81 E CB -0.706 28.598 29.700 -0.661 0.000 0.736 81 E HN 0.838 nan 8.360 nan 0.000 0.460 82 Y N 1.351 121.652 120.300 0.001 0.000 2.242 82 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 82 Y C 2.920 178.982 175.900 0.269 0.000 1.137 82 Y CA 0.938 59.194 58.100 0.260 0.000 1.181 82 Y CB -0.610 37.953 38.460 0.171 0.000 0.989 82 Y HN 0.075 nan 8.280 nan 0.000 0.527 83 S N -1.064 114.857 115.700 0.368 0.000 2.402 83 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 83 S C 1.856 176.753 174.600 0.494 0.000 1.021 83 S CA 1.189 59.655 58.200 0.444 0.000 0.974 83 S CB -0.275 63.127 63.200 0.337 0.000 0.800 83 S HN 0.457 nan 8.310 nan 0.000 0.484 84 H N 1.001 120.231 119.070 0.267 0.000 2.293 84 H HA -0.000 4.556 4.556 -0.000 0.000 0.300 84 H C 2.033 177.538 175.328 0.295 0.000 1.082 84 H CA 1.521 57.724 56.048 0.258 0.000 1.308 84 H CB -1.076 28.820 29.762 0.224 0.000 1.375 84 H HN 0.318 nan 8.280 nan 0.000 0.495 85 L N 0.958 122.444 121.223 0.439 0.000 1.963 85 L HA -0.285 4.054 4.340 -0.000 0.000 0.220 85 L C 2.564 179.614 176.870 0.300 0.000 1.076 85 L CA 2.313 57.327 54.840 0.290 0.000 0.772 85 L CB -0.952 41.231 42.059 0.206 0.000 0.892 85 L HN 0.231 nan 8.230 nan 0.000 0.435 86 Q N -1.373 118.653 119.800 0.378 0.000 2.197 86 Q HA -0.316 4.024 4.340 -0.000 0.000 0.211 86 Q C 1.906 178.260 176.000 0.590 0.000 0.993 86 Q CA 2.577 58.636 55.803 0.427 0.000 0.883 86 Q CB -0.909 28.115 28.738 0.476 0.000 0.916 86 Q HN 0.668 nan 8.270 nan 0.000 0.418 87 W N -0.169 121.357 121.300 0.376 0.000 2.518 87 W HA 0.082 4.742 4.660 -0.000 0.000 0.273 87 W C 2.015 178.574 176.519 0.067 0.000 1.247 87 W CA 1.549 58.992 57.345 0.163 0.000 1.288 87 W CB -0.665 28.537 29.460 -0.431 0.000 1.107 87 W HN 0.153 nan 8.180 nan 0.000 0.586 88 T N -1.044 113.603 114.554 0.155 0.000 3.023 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 88 T C 2.170 176.877 174.700 0.012 0.000 1.093 88 T CA 1.817 63.910 62.100 -0.012 0.000 1.129 88 T CB -0.341 68.543 68.868 0.027 0.000 0.899 88 T HN 0.204 nan 8.240 nan 0.000 0.491 89 S N 0.178 115.933 115.700 0.091 0.000 2.395 89 S HA 0.070 4.540 4.470 -0.000 0.000 0.225 89 S C 0.888 175.524 174.600 0.060 0.000 1.027 89 S CA 0.087 58.329 58.200 0.070 0.000 0.965 89 S CB -0.481 62.776 63.200 0.096 0.000 0.812 89 S HN 0.204 nan 8.310 nan 0.000 0.482 90 V N 3.390 123.366 119.914 0.102 0.000 2.585 90 V HA 0.128 4.248 4.120 -0.000 0.000 0.296 90 V C -0.228 175.870 176.094 0.006 0.000 1.035 90 V CA -0.182 62.169 62.300 0.085 0.000 1.084 90 V CB 0.183 32.113 31.823 0.178 0.000 0.953 90 V HN 0.437 nan 8.190 nan 0.000 0.483 91 D N 3.564 123.966 120.400 0.004 0.000 2.417 91 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 91 D C 1.215 177.490 176.300 -0.042 0.000 1.166 91 D CA -0.027 53.959 54.000 -0.023 0.000 0.881 91 D CB 0.437 41.231 40.800 -0.011 0.000 1.164 91 D HN 0.433 nan 8.370 nan 0.000 0.467 92 R N 2.534 122.988 120.500 -0.076 0.000 2.174 92 R HA -0.302 4.038 4.340 -0.000 0.000 0.253 92 R C 1.499 177.768 176.300 -0.053 0.000 1.165 92 R CA 1.519 57.563 56.100 -0.094 0.000 0.984 92 R CB 0.109 30.351 30.300 -0.098 0.000 0.873 92 R HN 0.170 nan 8.270 nan 0.000 0.456 93 K N 0.564 120.943 120.400 -0.034 0.000 2.097 93 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 93 K C 0.898 177.494 176.600 -0.008 0.000 1.049 93 K CA 1.222 57.497 56.287 -0.020 0.000 0.933 93 K CB 0.163 32.654 32.500 -0.015 0.000 0.717 93 K HN -0.159 nan 8.250 nan 0.000 0.442 94 K N -0.013 120.387 120.400 -0.000 0.000 3.127 94 K HA 0.174 4.494 4.320 -0.000 0.000 0.236 94 K C -0.055 176.565 176.600 0.034 0.000 1.271 94 K CA 0.207 56.503 56.287 0.015 0.000 1.224 94 K CB -0.253 32.259 32.500 0.020 0.000 1.482 94 K HN 0.361 nan 8.250 nan 0.000 0.435 95 G N 0.420 109.237 108.800 0.028 0.000 2.166 95 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 95 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 95 G C 0.536 175.497 174.900 0.103 0.000 0.986 95 G CA 0.524 45.662 45.100 0.063 0.000 0.683 95 G HN 0.637 nan 8.290 nan 0.000 0.527 96 G N -1.577 107.236 108.800 0.021 0.000 2.494 96 G HA2 0.602 4.562 3.960 -0.000 0.000 0.270 96 G HA3 0.602 4.562 3.960 -0.000 0.000 0.270 96 G C 0.849 175.529 174.900 -0.366 0.000 1.423 96 G CA 0.262 45.322 45.100 -0.067 0.000 1.055 96 G HN 0.779 nan 8.290 nan 0.000 0.536 97 L N -1.121 119.753 121.223 -0.582 0.000 2.624 97 L HA 0.482 4.822 4.340 -0.000 0.000 0.222 97 L C 1.341 177.985 176.870 -0.376 0.000 1.046 97 L CA 1.724 56.132 54.840 -0.721 0.000 0.872 97 L CB -0.448 40.845 42.059 -1.277 0.000 1.190 97 L HN 1.309 nan 8.230 nan 0.000 0.487 98 G N 0.477 109.121 108.800 -0.259 0.000 2.825 98 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.684 98 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.684 98 G C -2.220 172.602 174.900 -0.131 0.000 1.528 98 G CA -0.461 44.551 45.100 -0.146 0.000 0.963 98 G HN 0.277 nan 8.290 nan 0.000 0.577 102 I N 1.485 122.105 120.570 0.083 0.000 2.441 102 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 102 I C -2.337 173.832 176.117 0.087 0.000 0.994 102 I CA -2.257 59.105 61.300 0.104 0.000 1.144 102 I CB 0.675 38.760 38.000 0.141 0.000 1.314 102 I HN -0.033 nan 8.210 nan 0.000 0.445 106 A N 1.488 124.254 122.820 -0.090 0.000 2.522 106 A HA 0.596 4.916 4.320 -0.000 0.000 0.285 106 A C -1.188 176.311 177.584 -0.141 0.000 1.198 106 A CA -0.519 51.411 52.037 -0.179 0.000 0.742 106 A CB 0.439 19.224 19.000 -0.357 0.000 1.176 106 A HN 0.576 nan 8.150 nan 0.000 0.444 107 D N 2.196 122.526 120.400 -0.117 0.000 2.499 107 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 107 D C 0.405 176.664 176.300 -0.068 0.000 1.124 107 D CA -0.468 53.489 54.000 -0.072 0.000 0.938 107 D CB 0.967 41.745 40.800 -0.035 0.000 1.014 107 D HN 0.420 nan 8.370 nan 0.000 0.517 108 K N 0.352 120.704 120.400 -0.080 0.000 2.280 108 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 108 K C 1.792 178.363 176.600 -0.048 0.000 1.047 108 K CA 1.056 57.299 56.287 -0.073 0.000 0.942 108 K CB 0.072 32.522 32.500 -0.084 0.000 0.739 108 K HN 0.342 nan 8.250 nan 0.000 0.457 109 T N -0.112 114.420 114.554 -0.037 0.000 2.985 109 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 109 T C 0.565 175.258 174.700 -0.011 0.000 1.076 109 T CA 0.954 63.041 62.100 -0.020 0.000 1.135 109 T CB -0.041 68.820 68.868 -0.011 0.000 0.890 109 T HN 0.226 nan 8.240 nan 0.000 0.480 110 K N -1.167 119.229 120.400 -0.008 0.000 3.553 110 K HA -0.225 4.095 4.320 -0.000 0.000 0.303 110 K C 1.449 178.063 176.600 0.024 0.000 1.327 110 K CA 0.622 56.912 56.287 0.005 0.000 0.983 110 K CB -1.970 30.529 32.500 -0.003 0.000 1.275 110 K HN 0.428 nan 8.250 nan 0.000 0.453 111 A N 1.206 124.042 122.820 0.028 0.000 1.940 111 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 111 A C 2.001 179.634 177.584 0.081 0.000 1.176 111 A CA 1.901 53.963 52.037 0.042 0.000 0.631 111 A CB -0.369 18.655 19.000 0.040 0.000 0.814 111 A HN 0.363 nan 8.150 nan 0.000 0.446 112 I N -0.596 120.041 120.570 0.113 0.000 2.193 112 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 112 I C 3.025 179.288 176.117 0.243 0.000 1.084 112 I CA 0.927 62.352 61.300 0.209 0.000 1.365 112 I CB -0.581 37.514 38.000 0.157 0.000 1.064 112 I HN 0.349 nan 8.210 nan 0.000 0.410 113 A N 1.264 124.185 122.820 0.167 0.000 1.903 113 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 113 A C 2.432 179.999 177.584 -0.028 0.000 1.191 113 A CA 1.793 53.837 52.037 0.012 0.000 0.638 113 A CB -0.699 18.304 19.000 0.006 0.000 0.823 113 A HN 0.331 nan 8.150 nan 0.000 0.451 114 R N -0.817 119.691 120.500 0.012 0.000 2.073 114 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 114 R C 2.534 178.820 176.300 -0.024 0.000 1.134 114 R CA 1.290 57.385 56.100 -0.008 0.000 0.952 114 R CB -0.685 29.614 30.300 -0.001 0.000 0.850 114 R HN 0.531 nan 8.270 nan 0.000 0.433 115 A N 0.472 123.296 122.820 0.006 0.000 1.948 115 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 115 A C 1.426 178.844 177.584 -0.276 0.000 1.177 115 A CA 1.412 53.401 52.037 -0.081 0.000 0.636 115 A CB -0.538 18.465 19.000 0.005 0.000 0.815 115 A HN 0.379 nan 8.150 nan 0.000 0.449 116 Y N -0.806 119.371 120.300 -0.204 0.000 2.457 116 Y HA 0.366 4.916 4.550 -0.000 0.000 0.263 116 Y C 1.679 177.450 175.900 -0.216 0.000 1.164 116 Y CA -0.089 57.785 58.100 -0.376 0.000 1.274 116 Y CB -0.161 37.861 38.460 -0.730 0.000 1.097 116 Y HN 0.419 nan 8.280 nan 0.000 0.523 117 G N 0.573 109.333 108.800 -0.067 0.000 2.338 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 117 G C 0.480 175.362 174.900 -0.029 0.000 1.040 117 G CA 0.733 45.811 45.100 -0.038 0.000 1.004 117 G HN 0.301 nan 8.290 nan 0.000 0.509 118 V N -0.216 119.643 119.914 -0.092 0.000 3.556 118 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 118 V C 1.497 177.599 176.094 0.014 0.000 1.422 118 V CA 0.101 62.337 62.300 -0.107 0.000 1.038 118 V CB 0.381 31.935 31.823 -0.448 0.000 0.850 118 V HN 0.542 nan 8.190 nan 0.000 0.437 119 L N 1.665 122.885 121.223 -0.004 0.000 2.380 119 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 119 L C -0.188 176.762 176.870 0.133 0.000 1.138 119 L CA 0.129 55.001 54.840 0.053 0.000 0.832 119 L CB 1.212 43.277 42.059 0.011 0.000 1.124 119 L HN 0.238 nan 8.230 nan 0.000 0.454 120 D N 3.360 123.861 120.400 0.169 0.000 2.485 120 D HA 0.060 4.699 4.640 -0.000 0.000 0.221 120 D C 0.980 177.327 176.300 0.079 0.000 1.112 120 D CA -0.276 53.847 54.000 0.204 0.000 0.911 120 D CB 0.800 41.717 40.800 0.195 0.000 1.019 120 D HN 0.406 nan 8.370 nan 0.000 0.516 121 E N 2.099 122.333 120.200 0.058 0.000 2.169 121 E HA -0.223 4.127 4.350 -0.000 0.000 0.202 121 E C 0.913 177.525 176.600 0.019 0.000 1.016 121 E CA 1.069 57.485 56.400 0.027 0.000 0.817 121 E CB 0.154 29.865 29.700 0.019 0.000 0.736 121 E HN 0.625 nan 8.360 nan 0.000 0.462 122 D N -0.182 120.235 120.400 0.028 0.000 2.117 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 122 D C 2.142 178.443 176.300 0.002 0.000 0.987 122 D CA 1.864 55.874 54.000 0.016 0.000 0.829 122 D CB -0.112 40.703 40.800 0.024 0.000 0.961 122 D HN 0.253 nan 8.370 nan 0.000 0.460 123 S N -1.571 114.126 115.700 -0.005 0.000 2.441 123 S HA 0.242 4.712 4.470 -0.000 0.000 0.224 123 S C 1.760 176.345 174.600 -0.026 0.000 1.043 123 S CA 1.055 59.239 58.200 -0.026 0.000 0.948 123 S CB 0.851 64.018 63.200 -0.055 0.000 0.810 123 S HN 0.296 nan 8.310 nan 0.000 0.504 124 G N 0.591 109.379 108.800 -0.020 0.000 2.148 124 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.203 124 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.203 124 G C 0.071 174.953 174.900 -0.030 0.000 0.993 124 G CA 0.175 45.263 45.100 -0.020 0.000 0.661 124 G HN 1.630 nan 8.290 nan 0.000 0.518 125 V N -2.678 117.209 119.914 -0.045 0.000 3.126 125 V HA 1.012 5.131 4.120 -0.000 0.000 0.314 125 V C 0.388 176.447 176.094 -0.057 0.000 1.138 125 V CA -0.463 61.801 62.300 -0.060 0.000 1.034 125 V CB 1.698 33.471 31.823 -0.083 0.000 1.075 125 V HN 1.758 nan 8.190 nan 0.000 0.442 126 A N 0.901 123.696 122.820 -0.042 0.000 2.279 126 A HA 0.820 5.140 4.320 -0.000 0.000 0.303 126 A C -0.821 176.766 177.584 0.005 0.000 1.108 126 A CA -0.488 51.553 52.037 0.007 0.000 0.830 126 A CB 0.428 19.452 19.000 0.040 0.000 1.106 126 A HN 0.874 nan 8.150 nan 0.000 0.493 127 Y N 0.055 120.346 120.300 -0.015 0.000 2.340 127 Y HA 0.334 4.884 4.550 -0.000 0.000 0.327 127 Y C 1.190 177.140 175.900 0.084 0.000 1.321 127 Y CA -0.251 57.866 58.100 0.029 0.000 1.433 127 Y CB 0.669 39.133 38.460 0.008 0.000 1.373 127 Y HN 0.485 nan 8.280 nan 0.000 0.538 128 R N 1.726 122.400 120.500 0.290 0.000 2.853 128 R HA 0.154 4.494 4.340 -0.000 0.000 0.238 128 R C -0.148 176.292 176.300 0.233 0.000 1.538 128 R CA -0.142 56.117 56.100 0.266 0.000 1.166 128 R CB -0.982 29.456 30.300 0.230 0.000 1.201 128 R HN 0.778 nan 8.270 nan 0.000 0.606 129 G N 0.249 109.215 108.800 0.277 0.000 2.410 129 G HA2 0.511 4.471 3.960 -0.000 0.000 0.330 129 G HA3 0.511 4.471 3.960 -0.000 0.000 0.330 129 G C -0.841 174.210 174.900 0.252 0.000 1.142 129 G CA -0.325 44.882 45.100 0.179 0.000 0.902 129 G HN 0.209 nan 8.290 nan 0.000 0.491 130 V N 1.133 120.957 119.914 -0.151 0.000 2.668 130 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 130 V C -1.296 174.574 176.094 -0.374 0.000 1.071 130 V CA -0.618 61.666 62.300 -0.025 0.000 0.894 130 V CB 1.410 33.273 31.823 0.067 0.000 1.008 130 V HN 0.636 nan 8.190 nan 0.000 0.425 131 F N 4.056 124.112 119.950 0.178 0.000 2.576 131 F HA 0.701 5.228 4.527 -0.000 0.000 0.313 131 F C -0.128 175.758 175.800 0.144 0.000 1.078 131 F CA -0.855 57.255 58.000 0.184 0.000 0.921 131 F CB 2.007 41.166 39.000 0.265 0.000 1.232 131 F HN 0.205 nan 8.300 nan 0.000 0.459 132 I N 4.098 124.863 120.570 0.325 0.000 2.382 132 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 132 I C -1.095 175.179 176.117 0.262 0.000 1.002 132 I CA -0.610 60.843 61.300 0.255 0.000 1.135 132 I CB 1.368 39.506 38.000 0.229 0.000 1.288 132 I HN 0.322 nan 8.210 nan 0.000 0.448 133 I N 5.665 126.366 120.570 0.218 0.000 2.392 133 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 133 I C 0.141 176.296 176.117 0.064 0.000 0.985 133 I CA -0.384 61.007 61.300 0.152 0.000 1.221 133 I CB 1.049 39.123 38.000 0.124 0.000 1.366 133 I HN 0.516 nan 8.210 nan 0.000 0.467 134 D N 6.213 126.584 120.400 -0.048 0.000 2.411 134 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 134 D C -2.200 173.863 176.300 -0.396 0.000 1.201 134 D CA -2.098 51.657 54.000 -0.409 0.000 0.996 134 D CB 0.176 40.805 40.800 -0.286 0.000 1.101 134 D HN 0.178 nan 8.370 nan 0.000 0.504 135 P HA -0.102 nan 4.420 nan 0.000 0.220 135 P C 0.573 177.791 177.300 -0.137 0.000 1.144 135 P CA 0.994 63.922 63.100 -0.285 0.000 0.800 135 P CB 0.077 31.611 31.700 -0.277 0.000 0.772 136 N N -1.624 116.998 118.700 -0.130 0.000 2.398 136 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 136 N C 1.152 176.638 175.510 -0.039 0.000 1.122 136 N CA 1.033 54.046 53.050 -0.062 0.000 0.866 136 N CB 0.061 38.521 38.487 -0.045 0.000 0.970 136 N HN 0.095 nan 8.380 nan 0.000 0.462 137 G N 1.144 109.918 108.800 -0.044 0.000 2.132 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 137 G C -0.125 174.782 174.900 0.012 0.000 0.989 137 G CA -0.054 45.038 45.100 -0.013 0.000 0.676 137 G HN 0.279 nan 8.290 nan 0.000 0.522 138 K N -0.393 120.014 120.400 0.012 0.000 2.138 138 K HA 0.642 4.962 4.320 -0.000 0.000 0.263 138 K C -0.012 176.634 176.600 0.076 0.000 0.965 138 K CA -1.086 55.226 56.287 0.042 0.000 0.868 138 K CB 2.148 34.666 32.500 0.029 0.000 1.083 138 K HN 0.115 nan 8.250 nan 0.000 0.443 139 L N 3.083 124.371 121.223 0.108 0.000 2.410 139 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 139 L C 0.242 177.200 176.870 0.146 0.000 1.152 139 L CA 0.810 55.750 54.840 0.166 0.000 0.855 139 L CB 0.225 42.393 42.059 0.183 0.000 1.129 139 L HN 0.628 nan 8.230 nan 0.000 0.463 140 R N 2.961 123.567 120.500 0.177 0.000 2.566 140 R HA 0.276 4.615 4.340 -0.000 0.000 0.388 140 R C -0.702 175.689 176.300 0.151 0.000 0.989 140 R CA -0.351 55.837 56.100 0.146 0.000 1.164 140 R CB 0.738 31.128 30.300 0.150 0.000 1.459 140 R HN 0.612 nan 8.270 nan 0.000 0.553 141 Q N 1.021 120.931 119.800 0.183 0.000 2.443 141 Q HA 0.408 4.748 4.340 -0.000 0.000 0.258 141 Q C -1.977 174.099 176.000 0.126 0.000 0.967 141 Q CA -0.177 55.708 55.803 0.136 0.000 0.951 141 Q CB 1.560 30.371 28.738 0.122 0.000 1.459 141 Q HN 0.161 nan 8.270 nan 0.000 0.415 142 I N 4.649 125.242 120.570 0.037 0.000 2.545 142 I HA 0.645 4.815 4.170 -0.000 0.000 0.292 142 I C -0.639 175.369 176.117 -0.181 0.000 1.040 142 I CA -0.913 60.324 61.300 -0.106 0.000 1.068 142 I CB 1.846 39.881 38.000 0.058 0.000 1.251 142 I HN 0.604 nan 8.210 nan 0.000 0.424 143 I N 6.996 127.342 120.570 -0.373 0.000 2.649 143 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 143 I C -1.074 174.903 176.117 -0.234 0.000 1.222 143 I CA -0.308 60.865 61.300 -0.210 0.000 1.046 143 I CB 2.423 40.354 38.000 -0.115 0.000 1.272 143 I HN 0.380 nan 8.210 nan 0.000 0.425 144 I N 5.076 125.578 120.570 -0.113 0.000 2.503 144 I HA 0.326 4.496 4.170 -0.000 0.000 0.282 144 I C -0.845 175.276 176.117 0.006 0.000 1.059 144 I CA -0.567 60.700 61.300 -0.056 0.000 1.081 144 I CB 1.556 39.511 38.000 -0.076 0.000 1.210 144 I HN 0.464 nan 8.210 nan 0.000 0.450 145 N N 3.937 122.680 118.700 0.072 0.000 2.509 145 N HA 0.199 4.939 4.740 -0.000 0.000 0.287 145 N C -0.199 175.421 175.510 0.182 0.000 1.121 145 N CA -0.344 52.768 53.050 0.104 0.000 0.977 145 N CB 0.916 39.472 38.487 0.115 0.000 1.167 145 N HN 0.493 nan 8.380 nan 0.000 0.476 149 I N 1.605 122.223 120.570 0.080 0.000 2.306 149 I HA 0.508 4.678 4.170 -0.000 0.000 0.288 149 I C 1.187 177.361 176.117 0.094 0.000 1.036 149 I CA -0.898 60.449 61.300 0.078 0.000 1.221 149 I CB 0.845 38.887 38.000 0.071 0.000 1.385 149 I HN 0.095 nan 8.210 nan 0.000 0.472 150 G N 6.112 114.963 108.800 0.086 0.000 2.664 150 G HA2 0.335 4.295 3.960 -0.000 0.000 0.242 150 G HA3 0.335 4.295 3.960 -0.000 0.000 0.242 150 G C 0.142 175.098 174.900 0.093 0.000 1.225 150 G CA -0.532 44.628 45.100 0.100 0.000 0.849 150 G HN 0.531 nan 8.290 nan 0.000 0.581 151 R N -0.564 120.006 120.500 0.115 0.000 2.674 151 R HA 0.303 4.643 4.340 -0.000 0.000 0.266 151 R C -0.455 175.860 176.300 0.025 0.000 1.016 151 R CA -0.804 55.355 56.100 0.100 0.000 1.062 151 R CB 0.994 31.409 30.300 0.191 0.000 1.142 151 R HN 0.554 nan 8.270 nan 0.000 0.517 152 N N 0.485 119.183 118.700 -0.003 0.000 2.609 152 N HA 0.083 4.823 4.740 -0.000 0.000 0.234 152 N C 0.499 175.940 175.510 -0.114 0.000 1.001 152 N CA -0.240 52.774 53.050 -0.060 0.000 0.926 152 N CB 1.134 39.598 38.487 -0.038 0.000 1.130 152 N HN 0.382 nan 8.380 nan 0.000 0.510 153 V N 2.366 122.126 119.914 -0.256 0.000 2.380 153 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 153 V C 2.077 178.047 176.094 -0.207 0.000 1.063 153 V CA 1.552 63.619 62.300 -0.389 0.000 1.055 153 V CB -0.463 30.962 31.823 -0.665 0.000 0.657 153 V HN 0.656 nan 8.190 nan 0.000 0.455 154 E N 0.032 120.121 120.200 -0.185 0.000 2.085 154 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 154 E C 2.240 178.782 176.600 -0.098 0.000 0.994 154 E CA 1.633 57.938 56.400 -0.159 0.000 0.801 154 E CB -0.184 29.438 29.700 -0.129 0.000 0.743 154 E HN 0.700 nan 8.360 nan 0.000 0.453 155 E N 0.763 120.927 120.200 -0.061 0.000 2.058 155 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 155 E C 2.140 178.751 176.600 0.018 0.000 0.997 155 E CA 1.171 57.558 56.400 -0.021 0.000 0.801 155 E CB -0.305 29.389 29.700 -0.009 0.000 0.746 155 E HN 0.027 nan 8.360 nan 0.000 0.450 156 V N 1.111 121.060 119.914 0.058 0.000 2.324 156 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 156 V C 2.433 178.640 176.094 0.188 0.000 1.060 156 V CA 2.085 64.479 62.300 0.157 0.000 1.042 156 V CB -0.602 31.384 31.823 0.272 0.000 0.650 156 V HN 0.320 nan 8.190 nan 0.000 0.450 157 I N -0.892 119.742 120.570 0.106 0.000 2.142 157 I HA -0.212 3.957 4.170 -0.000 0.000 0.240 157 I C 2.807 178.918 176.117 -0.009 0.000 1.078 157 I CA 1.430 62.723 61.300 -0.012 0.000 1.343 157 I CB -0.652 37.166 38.000 -0.303 0.000 1.046 157 I HN 0.206 nan 8.210 nan 0.000 0.405 158 R N 1.545 122.027 120.500 -0.029 0.000 2.133 158 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 158 R C 2.242 178.544 176.300 0.003 0.000 1.137 158 R CA 1.952 58.039 56.100 -0.022 0.000 0.947 158 R CB -1.013 29.272 30.300 -0.026 0.000 0.865 158 R HN 0.386 nan 8.270 nan 0.000 0.437 159 L N 0.053 121.292 121.223 0.027 0.000 2.012 159 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 159 L C 2.592 179.489 176.870 0.045 0.000 1.073 159 L CA 1.334 56.200 54.840 0.043 0.000 0.748 159 L CB -0.554 41.544 42.059 0.066 0.000 0.891 159 L HN 0.004 nan 8.230 nan 0.000 0.431 160 V N -0.330 119.615 119.914 0.051 0.000 2.261 160 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 160 V C 2.374 178.407 176.094 -0.102 0.000 1.047 160 V CA 1.844 64.127 62.300 -0.028 0.000 1.015 160 V CB -0.623 31.218 31.823 0.030 0.000 0.642 160 V HN 0.445 nan 8.190 nan 0.000 0.446 161 E N 0.642 120.816 120.200 -0.044 0.000 2.049 161 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 161 E C 2.379 179.009 176.600 0.050 0.000 1.007 161 E CA 1.463 57.853 56.400 -0.016 0.000 0.809 161 E CB -0.446 29.255 29.700 0.003 0.000 0.749 161 E HN 0.580 nan 8.360 nan 0.000 0.450 162 A N 1.416 124.262 122.820 0.042 0.000 1.903 162 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 162 A C 2.247 179.895 177.584 0.106 0.000 1.191 162 A CA 1.447 53.515 52.037 0.052 0.000 0.638 162 A CB -0.841 18.162 19.000 0.005 0.000 0.823 162 A HN 0.161 nan 8.150 nan 0.000 0.451 163 L N -1.039 120.232 121.223 0.081 0.000 2.017 163 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 163 L C 2.993 179.959 176.870 0.161 0.000 1.073 163 L CA 1.848 56.767 54.840 0.131 0.000 0.745 163 L CB -0.540 41.618 42.059 0.166 0.000 0.894 163 L HN 0.505 nan 8.230 nan 0.000 0.432 164 Q N -1.120 118.714 119.800 0.057 0.000 2.135 164 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 164 Q C 2.111 178.183 176.000 0.121 0.000 0.981 164 Q CA 1.790 57.633 55.803 0.067 0.000 0.856 164 Q CB -0.290 28.404 28.738 -0.073 0.000 0.902 164 Q HN 0.375 nan 8.270 nan 0.000 0.425 165 F N 1.050 121.012 119.950 0.021 0.000 2.065 165 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 165 F C 2.042 177.900 175.800 0.097 0.000 1.112 165 F CA 1.404 59.449 58.000 0.075 0.000 1.212 165 F CB -0.505 38.559 39.000 0.106 0.000 0.975 165 F HN -0.190 nan 8.300 nan 0.000 0.476 166 V N 0.469 120.677 119.914 0.490 0.000 2.287 166 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 166 V C 2.365 178.568 176.094 0.182 0.000 1.053 166 V CA 2.259 64.766 62.300 0.345 0.000 1.027 166 V CB -0.942 31.017 31.823 0.228 0.000 0.646 166 V HN 0.431 nan 8.190 nan 0.000 0.447 167 E N 0.108 120.391 120.200 0.138 0.000 2.153 167 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 167 E C 2.106 178.706 176.600 -0.000 0.000 0.988 167 E CA 1.428 57.878 56.400 0.084 0.000 0.811 167 E CB -0.195 29.579 29.700 0.124 0.000 0.746 167 E HN 0.548 nan 8.360 nan 0.000 0.466 168 E N -0.039 120.103 120.200 -0.097 0.000 2.001 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 168 E C 2.059 178.441 176.600 -0.362 0.000 1.002 168 E CA 1.466 57.674 56.400 -0.320 0.000 0.819 168 E CB -0.341 28.982 29.700 -0.628 0.000 0.769 168 E HN 0.548 nan 8.360 nan 0.000 0.454 169 H N -0.743 118.257 119.070 -0.117 0.000 2.283 169 H HA 0.292 4.848 4.556 -0.000 0.000 0.323 169 H C 1.347 176.683 175.328 0.013 0.000 1.088 169 H CA 1.174 57.175 56.048 -0.078 0.000 1.511 169 H CB -0.428 29.250 29.762 -0.139 0.000 1.473 169 H HN 0.336 nan 8.280 nan 0.000 0.564 170 G N 0.000 108.943 108.800 0.238 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.200 45.100 0.166 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925