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 1gtz_1_L DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QAQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.308 176.300 0.013 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 S N 0.094 115.799 115.700 0.009 0.000 2.713 3 S HA 0.358 4.829 4.470 0.001 0.000 0.283 3 S C 0.905 175.512 174.600 0.011 0.000 1.161 3 S CA -0.788 57.419 58.200 0.011 0.000 0.999 3 S CB 1.136 64.342 63.200 0.011 0.000 1.039 3 S HN 0.515 nan 8.310 nan 0.000 0.548 4 L N 1.259 122.492 121.223 0.017 0.000 2.131 4 L HA 0.056 4.397 4.340 0.001 0.000 0.210 4 L C 2.817 179.698 176.870 0.019 0.000 1.092 4 L CA 2.158 57.011 54.840 0.022 0.000 0.759 4 L CB -1.222 40.860 42.059 0.037 0.000 0.903 4 L HN 0.970 nan 8.230 nan 0.000 0.435 5 A N -1.026 121.805 122.820 0.018 0.000 2.014 5 A HA -0.141 4.179 4.320 0.001 0.000 0.218 5 A C 2.023 179.607 177.584 -0.001 0.000 1.163 5 A CA 1.710 53.754 52.037 0.012 0.000 0.652 5 A CB -0.586 18.422 19.000 0.013 0.000 0.808 5 A HN 0.586 nan 8.150 nan 0.000 0.449 6 N N -1.206 117.490 118.700 -0.005 0.000 2.356 6 N HA 0.392 5.133 4.740 0.001 0.000 0.178 6 N C 0.021 175.509 175.510 -0.036 0.000 1.075 6 N CA 0.396 53.437 53.050 -0.016 0.000 0.889 6 N CB 0.384 38.865 38.487 -0.010 0.000 0.999 6 N HN 0.449 nan 8.380 nan 0.000 0.464 7 A N 0.845 123.641 122.820 -0.041 0.000 2.589 7 A HA 0.486 4.807 4.320 0.001 0.000 0.296 7 A C -2.789 174.749 177.584 -0.078 0.000 1.062 7 A CA -1.205 50.779 52.037 -0.088 0.000 0.686 7 A CB 1.257 20.204 19.000 -0.088 0.000 1.282 7 A HN -0.191 nan 8.150 nan 0.000 0.404 8 P HA 0.439 nan 4.420 nan 0.000 0.274 8 P C -0.618 176.723 177.300 0.067 0.000 1.246 8 P CA -0.137 62.937 63.100 -0.044 0.000 0.795 8 P CB 0.516 32.175 31.700 -0.069 0.000 1.006 9 I N 1.449 122.085 120.570 0.110 0.000 2.312 9 I HA 0.245 4.415 4.170 0.001 0.000 0.291 9 I C 1.106 177.327 176.117 0.173 0.000 1.031 9 I CA -0.505 60.874 61.300 0.132 0.000 1.293 9 I CB 0.408 38.461 38.000 0.088 0.000 1.403 9 I HN 0.239 nan 8.210 nan 0.000 0.484 10 M N 7.589 127.282 119.600 0.156 0.000 2.200 10 M HA 0.404 4.885 4.480 0.001 0.000 0.355 10 M C -0.994 175.287 176.300 -0.031 0.000 1.283 10 M CA 0.209 55.505 55.300 -0.007 0.000 1.124 10 M CB 0.590 33.024 32.600 -0.276 0.000 1.625 10 M HN 0.495 nan 8.290 nan 0.000 0.463 11 I N 6.843 127.365 120.570 -0.080 0.000 2.448 11 I HA 0.300 4.471 4.170 0.001 0.000 0.281 11 I C -1.174 174.750 176.117 -0.322 0.000 1.027 11 I CA -0.420 60.801 61.300 -0.132 0.000 1.111 11 I CB 1.373 39.328 38.000 -0.075 0.000 1.236 11 I HN 0.636 nan 8.210 nan 0.000 0.452 12 L N 6.617 127.729 121.223 -0.185 0.000 2.307 12 L HA 0.561 4.902 4.340 0.001 0.000 0.284 12 L C -0.332 176.485 176.870 -0.088 0.000 1.023 12 L CA -0.587 54.189 54.840 -0.107 0.000 0.810 12 L CB 1.117 43.193 42.059 0.029 0.000 1.231 12 L HN 0.533 nan 8.230 nan 0.000 0.423 13 N N 1.759 120.418 118.700 -0.068 0.000 2.314 13 N HA 0.412 5.153 4.740 0.001 0.000 0.294 13 N C -0.135 175.396 175.510 0.036 0.000 1.029 13 N CA -0.314 52.726 53.050 -0.016 0.000 0.845 13 N CB 2.759 41.216 38.487 -0.049 0.000 1.321 13 N HN 0.760 nan 8.380 nan 0.000 0.481 14 G N 1.348 110.157 108.800 0.016 0.000 2.509 14 G HA2 0.346 4.307 3.960 0.001 0.000 0.269 14 G HA3 0.346 4.307 3.960 0.001 0.000 0.269 14 G C -2.485 172.365 174.900 -0.084 0.000 1.416 14 G CA -0.856 44.242 45.100 -0.004 0.000 1.052 14 G HN 0.283 nan 8.290 nan 0.000 0.542 15 P HA 0.043 nan 4.420 nan 0.000 0.269 15 P C -0.253 176.935 177.300 -0.187 0.000 1.209 15 P CA 0.121 63.076 63.100 -0.243 0.000 0.776 15 P CB 0.847 32.281 31.700 -0.444 0.000 0.876 16 N N 0.052 118.668 118.700 -0.139 0.000 2.929 16 N HA -0.176 4.564 4.740 0.001 0.000 0.234 16 N C 0.992 176.436 175.510 -0.109 0.000 0.908 16 N CA 0.916 53.897 53.050 -0.114 0.000 0.993 16 N CB -1.666 36.750 38.487 -0.119 0.000 1.075 16 N HN 0.451 nan 8.380 nan 0.000 0.603 17 L N 1.779 122.945 121.223 -0.096 0.000 2.551 17 L HA -0.026 4.315 4.340 0.001 0.000 0.228 17 L C 2.068 178.923 176.870 -0.025 0.000 1.153 17 L CA 0.753 55.549 54.840 -0.073 0.000 0.851 17 L CB -0.372 41.667 42.059 -0.034 0.000 0.959 17 L HN 0.327 nan 8.230 nan 0.000 0.451 18 N N 0.872 119.563 118.700 -0.016 0.000 2.309 18 N HA -0.183 4.557 4.740 0.001 0.000 0.182 18 N C 1.453 176.960 175.510 -0.005 0.000 1.018 18 N CA 1.148 54.202 53.050 0.007 0.000 0.876 18 N CB -0.289 38.203 38.487 0.009 0.000 0.972 18 N HN 0.411 nan 8.380 nan 0.000 0.434 19 L N 0.552 121.760 121.223 -0.024 0.000 2.612 19 L HA 0.225 4.566 4.340 0.001 0.000 0.230 19 L C 0.475 177.334 176.870 -0.018 0.000 1.140 19 L CA -0.556 54.273 54.840 -0.018 0.000 0.896 19 L CB -0.283 41.764 42.059 -0.021 0.000 1.065 19 L HN 0.081 nan 8.230 nan 0.000 0.447 20 L N 0.911 122.117 121.223 -0.028 0.000 2.540 20 L HA 0.248 4.589 4.340 0.001 0.000 0.276 20 L C 1.192 178.067 176.870 0.008 0.000 1.212 20 L CA 1.463 56.292 54.840 -0.018 0.000 0.893 20 L CB 0.560 42.611 42.059 -0.014 0.000 1.138 20 L HN 0.313 nan 8.230 nan 0.000 0.491 21 G N 2.669 111.489 108.800 0.034 0.000 2.258 21 G HA2 -0.290 3.671 3.960 0.001 0.000 0.233 21 G HA3 -0.290 3.671 3.960 0.001 0.000 0.233 21 G C 0.794 175.712 174.900 0.031 0.000 1.006 21 G CA 0.562 45.681 45.100 0.031 0.000 0.620 21 G HN 0.639 nan 8.290 nan 0.000 0.511 22 Q N -0.284 119.533 119.800 0.028 0.000 2.442 22 Q HA 0.643 4.984 4.340 0.001 0.000 0.228 22 Q C 1.146 177.167 176.000 0.036 0.000 0.902 22 Q CA 0.763 56.581 55.803 0.025 0.000 0.933 22 Q CB 0.920 29.667 28.738 0.014 0.000 1.071 22 Q HN 0.868 nan 8.270 nan 0.000 0.562 23 A N 0.894 123.742 122.820 0.047 0.000 2.340 23 A HA 0.370 4.691 4.320 0.001 0.000 0.331 23 A C -0.654 177.005 177.584 0.125 0.000 1.140 23 A CA -0.455 51.621 52.037 0.066 0.000 0.801 23 A CB 0.807 19.836 19.000 0.048 0.000 1.234 23 A HN 0.271 nan 8.150 nan 0.000 0.469 24 Q N 0.214 120.085 119.800 0.118 0.000 2.439 24 Q HA -0.159 4.182 4.340 0.001 0.000 0.325 24 Q C -1.583 174.501 176.000 0.140 0.000 1.372 24 Q CA 0.611 56.496 55.803 0.137 0.000 0.909 24 Q CB -1.179 27.687 28.738 0.213 0.000 1.167 24 Q HN 0.732 nan 8.270 nan 0.000 0.418 25 P HA -0.213 nan 4.420 nan 0.000 0.222 25 P C 1.115 178.437 177.300 0.037 0.000 1.147 25 P CA 1.458 64.604 63.100 0.076 0.000 0.790 25 P CB 0.100 31.830 31.700 0.051 0.000 0.780 26 E N 0.376 120.581 120.200 0.009 0.000 2.347 26 E HA -0.080 4.270 4.350 0.001 0.000 0.196 26 E C 1.876 178.432 176.600 -0.073 0.000 1.008 26 E CA 0.799 57.186 56.400 -0.022 0.000 0.852 26 E CB -0.848 28.839 29.700 -0.022 0.000 0.783 26 E HN 0.350 nan 8.360 nan 0.000 0.505 27 I N -1.207 119.281 120.570 -0.136 0.000 3.039 27 I HA -0.020 4.151 4.170 0.001 0.000 0.270 27 I C 1.281 177.167 176.117 -0.385 0.000 1.150 27 I CA 0.382 61.472 61.300 -0.350 0.000 1.448 27 I CB 0.119 37.748 38.000 -0.617 0.000 1.197 27 I HN -0.082 nan 8.210 nan 0.000 0.450 28 Y N 1.129 121.446 120.300 0.029 0.000 2.481 28 Y HA 0.492 5.042 4.550 0.001 0.000 0.247 28 Y C 1.134 177.056 175.900 0.037 0.000 1.151 28 Y CA 0.128 58.252 58.100 0.041 0.000 1.238 28 Y CB 0.561 39.051 38.460 0.049 0.000 1.179 28 Y HN 0.182 nan 8.280 nan 0.000 0.524 29 G N 0.103 108.985 108.800 0.137 0.000 2.710 29 G HA2 -0.195 3.765 3.960 0.001 0.000 0.668 29 G HA3 -0.195 3.765 3.960 0.001 0.000 0.668 29 G C 0.278 175.225 174.900 0.079 0.000 1.320 29 G CA -0.202 44.951 45.100 0.088 0.000 0.860 29 G HN 0.077 nan 8.290 nan 0.000 0.538 30 S N 0.098 115.827 115.700 0.048 0.000 2.539 30 S HA 0.246 4.717 4.470 0.001 0.000 0.221 30 S C 0.301 174.913 174.600 0.020 0.000 0.987 30 S CA 0.149 58.369 58.200 0.034 0.000 0.929 30 S CB 0.295 63.509 63.200 0.022 0.000 0.832 30 S HN 0.631 nan 8.310 nan 0.000 0.492 31 D N 3.521 123.932 120.400 0.018 0.000 2.341 31 D HA 0.234 4.875 4.640 0.001 0.000 0.245 31 D C 0.695 176.990 176.300 -0.008 0.000 1.106 31 D CA 0.409 54.406 54.000 -0.004 0.000 0.905 31 D CB 1.196 41.987 40.800 -0.014 0.000 1.202 31 D HN 0.301 nan 8.370 nan 0.000 0.426 32 T N -1.183 113.352 114.554 -0.031 0.000 2.912 32 T HA 0.197 4.548 4.350 0.001 0.000 0.280 32 T C 1.245 175.904 174.700 -0.068 0.000 0.989 32 T CA -0.814 61.264 62.100 -0.036 0.000 0.995 32 T CB 1.046 69.890 68.868 -0.039 0.000 1.077 32 T HN 0.108 nan 8.240 nan 0.000 0.531 33 L N 1.475 122.670 121.223 -0.048 0.000 2.079 33 L HA 0.097 4.437 4.340 0.001 0.000 0.210 33 L C 2.828 179.585 176.870 -0.188 0.000 1.081 33 L CA 2.286 57.097 54.840 -0.049 0.000 0.752 33 L CB -1.387 40.707 42.059 0.057 0.000 0.896 33 L HN 0.965 nan 8.230 nan 0.000 0.433 34 A N -0.788 121.933 122.820 -0.166 0.000 1.908 34 A HA -0.244 4.076 4.320 0.001 0.000 0.218 34 A C 1.993 179.428 177.584 -0.248 0.000 1.181 34 A CA 2.012 53.916 52.037 -0.223 0.000 0.627 34 A CB -0.766 18.156 19.000 -0.129 0.000 0.818 34 A HN 0.523 nan 8.150 nan 0.000 0.445 35 D N -0.200 120.094 120.400 -0.177 0.000 2.144 35 D HA -0.100 4.541 4.640 0.001 0.000 0.199 35 D C 2.063 178.238 176.300 -0.209 0.000 0.984 35 D CA 1.496 55.401 54.000 -0.157 0.000 0.834 35 D CB -0.475 40.264 40.800 -0.101 0.000 0.955 35 D HN 0.259 nan 8.370 nan 0.000 0.465 36 V N 1.201 120.960 119.914 -0.258 0.000 2.407 36 V HA -0.218 3.903 4.120 0.001 0.000 0.248 36 V C 2.485 178.305 176.094 -0.457 0.000 1.055 36 V CA 1.699 63.802 62.300 -0.328 0.000 1.049 36 V CB -0.500 31.078 31.823 -0.409 0.000 0.662 36 V HN 0.206 nan 8.190 nan 0.000 0.455 37 E N 0.589 120.299 120.200 -0.817 0.000 2.077 37 E HA -0.220 4.131 4.350 0.001 0.000 0.193 37 E C 2.210 178.554 176.600 -0.427 0.000 0.989 37 E CA 1.361 57.142 56.400 -1.032 0.000 0.800 37 E CB -0.256 28.681 29.700 -1.271 0.000 0.746 37 E HN 0.559 nan 8.360 nan 0.000 0.452 38 A N 0.976 123.610 122.820 -0.310 0.000 1.933 38 A HA -0.144 4.177 4.320 0.001 0.000 0.218 38 A C 2.181 179.694 177.584 -0.119 0.000 1.175 38 A CA 1.098 53.031 52.037 -0.173 0.000 0.628 38 A CB -0.612 18.304 19.000 -0.139 0.000 0.814 38 A HN 0.325 nan 8.150 nan 0.000 0.444 39 L N -0.826 120.323 121.223 -0.124 0.000 1.994 39 L HA -0.278 4.063 4.340 0.001 0.000 0.208 39 L C 2.797 179.652 176.870 -0.025 0.000 1.071 39 L CA 1.625 56.427 54.840 -0.065 0.000 0.745 39 L CB -0.795 41.226 42.059 -0.064 0.000 0.892 39 L HN 0.493 nan 8.230 nan 0.000 0.431 40 C N -1.045 118.242 119.300 -0.023 0.000 2.413 40 C HA -0.145 4.315 4.460 0.001 0.000 0.276 40 C C 2.834 177.849 174.990 0.043 0.000 1.236 40 C CA 0.475 59.525 59.018 0.053 0.000 1.735 40 C CB -0.641 27.178 27.740 0.131 0.000 2.031 40 C HN 0.360 nan 8.230 nan 0.000 0.474 41 V N 1.320 121.231 119.914 -0.005 0.000 2.392 41 V HA -0.268 3.853 4.120 0.001 0.000 0.249 41 V C 2.535 178.637 176.094 0.013 0.000 1.059 41 V CA 2.352 64.653 62.300 0.001 0.000 1.051 41 V CB -0.658 31.142 31.823 -0.038 0.000 0.658 41 V HN 0.637 nan 8.190 nan 0.000 0.455 42 K N 0.185 120.588 120.400 0.005 0.000 2.062 42 K HA -0.088 4.233 4.320 0.001 0.000 0.205 42 K C 2.187 178.811 176.600 0.040 0.000 1.051 42 K CA 1.370 57.664 56.287 0.011 0.000 0.941 42 K CB -0.301 32.197 32.500 -0.004 0.000 0.719 42 K HN 0.384 nan 8.250 nan 0.000 0.440 43 A N 1.233 124.091 122.820 0.064 0.000 1.902 43 A HA -0.068 4.253 4.320 0.001 0.000 0.217 43 A C 2.358 180.053 177.584 0.184 0.000 1.181 43 A CA 1.788 53.897 52.037 0.121 0.000 0.623 43 A CB -0.846 18.230 19.000 0.127 0.000 0.818 43 A HN 0.497 nan 8.150 nan 0.000 0.443 44 A N 0.005 122.910 122.820 0.142 0.000 1.858 44 A HA 0.134 4.454 4.320 0.001 0.000 0.216 44 A C 2.546 180.209 177.584 0.131 0.000 1.190 44 A CA 2.267 54.391 52.037 0.145 0.000 0.617 44 A CB -1.196 17.862 19.000 0.096 0.000 0.827 44 A HN 1.139 nan 8.150 nan 0.000 0.443 45 A N -0.067 122.798 122.820 0.075 0.000 1.917 45 A HA 0.060 4.381 4.320 0.001 0.000 0.219 45 A C 2.463 180.056 177.584 0.015 0.000 1.182 45 A CA 2.320 54.380 52.037 0.039 0.000 0.633 45 A CB -1.090 17.920 19.000 0.017 0.000 0.819 45 A HN 1.240 nan 8.150 nan 0.000 0.448 46 A N -1.680 121.134 122.820 -0.009 0.000 2.076 46 A HA -0.184 4.136 4.320 0.001 0.000 0.220 46 A C 1.749 179.180 177.584 -0.255 0.000 1.160 46 A CA 1.521 53.485 52.037 -0.123 0.000 0.653 46 A CB -0.720 18.193 19.000 -0.145 0.000 0.801 46 A HN 0.724 nan 8.150 nan 0.000 0.455 47 H N -1.885 117.198 119.070 0.021 0.000 2.594 47 H HA 0.283 4.840 4.556 0.001 0.000 0.279 47 H C 1.441 176.779 175.328 0.016 0.000 1.042 47 H CA 0.475 56.536 56.048 0.021 0.000 1.177 47 H CB 0.291 30.070 29.762 0.027 0.000 1.524 47 H HN 0.614 nan 8.280 nan 0.000 0.537 48 G N 1.154 110.003 108.800 0.081 0.000 2.160 48 G HA2 -0.220 3.741 3.960 0.001 0.000 0.244 48 G HA3 -0.220 3.741 3.960 0.001 0.000 0.244 48 G C 0.573 175.509 174.900 0.059 0.000 1.022 48 G CA 0.270 45.401 45.100 0.052 0.000 0.741 48 G HN 0.701 nan 8.290 nan 0.000 0.508 49 G N -1.463 107.385 108.800 0.079 0.000 2.932 49 G HA2 1.016 4.977 3.960 0.001 0.000 0.283 49 G HA3 1.016 4.977 3.960 0.001 0.000 0.283 49 G C -0.054 174.875 174.900 0.048 0.000 1.336 49 G CA 0.582 45.718 45.100 0.061 0.000 1.056 49 G HN 1.443 nan 8.290 nan 0.000 0.522 50 T N -3.335 111.242 114.554 0.039 0.000 2.841 50 T HA 0.728 5.079 4.350 0.001 0.000 0.296 50 T C -0.687 174.043 174.700 0.050 0.000 1.166 50 T CA -0.281 61.840 62.100 0.034 0.000 1.007 50 T CB 1.335 70.210 68.868 0.012 0.000 1.253 50 T HN 1.700 nan 8.240 nan 0.000 0.511 51 V N -1.419 118.530 119.914 0.059 0.000 2.962 51 V HA 0.839 4.960 4.120 0.001 0.000 0.313 51 V C -1.816 174.338 176.094 0.100 0.000 1.099 51 V CA -0.805 61.553 62.300 0.096 0.000 0.971 51 V CB 2.062 33.963 31.823 0.131 0.000 1.028 51 V HN 1.061 nan 8.190 nan 0.000 0.430 52 D N 2.948 123.424 120.400 0.126 0.000 2.446 52 D HA 0.368 5.008 4.640 0.001 0.000 0.251 52 D C -1.515 174.824 176.300 0.065 0.000 1.137 52 D CA -0.224 53.835 54.000 0.099 0.000 0.890 52 D CB 1.146 42.049 40.800 0.172 0.000 1.071 52 D HN 0.585 nan 8.370 nan 0.000 0.528 53 F N 4.127 124.034 119.950 -0.072 0.000 2.385 53 F HA 0.487 5.015 4.527 0.001 0.000 0.360 53 F C 0.020 175.745 175.800 -0.124 0.000 1.122 53 F CA -0.424 57.530 58.000 -0.078 0.000 1.090 53 F CB 0.534 39.497 39.000 -0.062 0.000 1.150 53 F HN 0.141 nan 8.300 nan 0.000 0.472 54 R N 4.004 124.289 120.500 -0.358 0.000 2.808 54 R HA 0.462 4.803 4.340 0.001 0.000 0.272 54 R C -1.500 174.735 176.300 -0.109 0.000 0.995 54 R CA -1.193 54.750 56.100 -0.262 0.000 0.917 54 R CB 2.393 32.274 30.300 -0.698 0.000 1.217 54 R HN 0.493 nan 8.270 nan 0.000 0.471 55 Q N 1.329 121.219 119.800 0.150 0.000 2.379 55 Q HA 0.498 4.838 4.340 0.001 0.000 0.278 55 Q C -1.782 174.424 176.000 0.343 0.000 1.068 55 Q CA -0.322 55.603 55.803 0.203 0.000 0.816 55 Q CB 2.764 31.575 28.738 0.120 0.000 1.387 55 Q HN 0.633 nan 8.270 nan 0.000 0.413 56 S N 2.251 118.077 115.700 0.211 0.000 2.537 56 S HA 0.460 4.931 4.470 0.001 0.000 0.270 56 S C -0.492 174.081 174.600 -0.044 0.000 1.142 56 S CA -0.499 57.742 58.200 0.068 0.000 0.870 56 S CB 1.035 64.159 63.200 -0.126 0.000 1.112 56 S HN 0.683 nan 8.310 nan 0.000 0.466 57 N N 1.611 120.193 118.700 -0.198 0.000 2.412 57 N HA 0.085 4.826 4.740 0.001 0.000 0.184 57 N C -0.508 174.857 175.510 -0.241 0.000 1.101 57 N CA 0.424 53.309 53.050 -0.276 0.000 0.881 57 N CB -0.094 38.174 38.487 -0.365 0.000 0.969 57 N HN 0.591 nan 8.380 nan 0.000 0.459 58 H N 0.601 119.693 119.070 0.036 0.000 2.552 58 H HA 0.098 4.655 4.556 0.001 0.000 0.311 58 H C 0.956 176.209 175.328 -0.125 0.000 1.071 58 H CA -0.174 55.856 56.048 -0.030 0.000 1.307 58 H CB 1.899 31.582 29.762 -0.131 0.000 1.416 58 H HN 0.228 nan 8.280 nan 0.000 0.464 59 E N 3.107 123.203 120.200 -0.173 0.000 2.110 59 E HA -0.124 4.227 4.350 0.001 0.000 0.193 59 E C 1.916 178.320 176.600 -0.327 0.000 0.988 59 E CA 1.119 57.207 56.400 -0.520 0.000 0.804 59 E CB -0.055 29.143 29.700 -0.836 0.000 0.745 59 E HN 0.885 nan 8.360 nan 0.000 0.458 60 G N 0.668 109.320 108.800 -0.246 0.000 2.408 60 G HA2 -0.292 3.669 3.960 0.001 0.000 0.217 60 G HA3 -0.292 3.669 3.960 0.001 0.000 0.217 60 G C 1.412 176.123 174.900 -0.315 0.000 1.150 60 G CA 0.743 45.697 45.100 -0.244 0.000 0.776 60 G HN 0.381 nan 8.290 nan 0.000 0.542 61 E N 0.082 120.060 120.200 -0.369 0.000 2.072 61 E HA -0.066 4.285 4.350 0.001 0.000 0.191 61 E C 2.484 178.552 176.600 -0.887 0.000 0.985 61 E CA 0.537 56.539 56.400 -0.663 0.000 0.801 61 E CB -0.210 29.085 29.700 -0.675 0.000 0.750 61 E HN 0.441 nan 8.360 nan 0.000 0.452 62 L N 0.237 121.111 121.223 -0.581 0.000 2.043 62 L HA -0.220 4.120 4.340 0.001 0.000 0.212 62 L C 2.537 179.257 176.870 -0.249 0.000 1.075 62 L CA 0.905 55.559 54.840 -0.310 0.000 0.752 62 L CB -0.496 41.488 42.059 -0.125 0.000 0.891 62 L HN 0.113 nan 8.230 nan 0.000 0.432 63 V N -0.319 119.406 119.914 -0.315 0.000 2.343 63 V HA -0.290 3.831 4.120 0.001 0.000 0.247 63 V C 2.147 177.906 176.094 -0.558 0.000 1.051 63 V CA 1.908 63.975 62.300 -0.389 0.000 1.036 63 V CB -0.502 31.107 31.823 -0.357 0.000 0.654 63 V HN 0.439 nan 8.190 nan 0.000 0.451 64 D N -1.097 119.054 120.400 -0.415 0.000 2.117 64 D HA -0.166 4.475 4.640 0.001 0.000 0.197 64 D C 1.957 178.254 176.300 -0.004 0.000 0.987 64 D CA 1.118 54.967 54.000 -0.253 0.000 0.829 64 D CB -0.207 40.479 40.800 -0.189 0.000 0.961 64 D HN 0.516 nan 8.370 nan 0.000 0.460 65 W N 1.011 122.229 121.300 -0.136 0.000 2.402 65 W HA 0.093 4.754 4.660 0.001 0.000 0.286 65 W C 2.281 178.722 176.519 -0.130 0.000 1.221 65 W CA -0.183 57.095 57.345 -0.111 0.000 1.257 65 W CB -1.044 28.354 29.460 -0.104 0.000 1.120 65 W HN 0.015 nan 8.180 nan 0.000 0.551 66 I N -0.637 119.972 120.570 0.066 0.000 2.179 66 I HA -0.337 3.833 4.170 0.001 0.000 0.242 66 I C 2.357 178.539 176.117 0.107 0.000 1.088 66 I CA 1.630 62.948 61.300 0.030 0.000 1.357 66 I CB -0.716 37.277 38.000 -0.012 0.000 1.051 66 I HN 0.028 nan 8.210 nan 0.000 0.409 67 H N -0.095 118.999 119.070 0.040 0.000 2.289 67 H HA -0.271 4.285 4.556 0.001 0.000 0.296 67 H C 2.233 177.590 175.328 0.050 0.000 1.091 67 H CA 1.632 57.702 56.048 0.037 0.000 1.274 67 H CB -0.127 29.654 29.762 0.030 0.000 1.364 67 H HN 0.400 nan 8.280 nan 0.000 0.490 68 E N 0.994 121.310 120.200 0.193 0.000 2.118 68 E HA -0.196 4.155 4.350 0.001 0.000 0.195 68 E C 2.389 179.056 176.600 0.112 0.000 0.992 68 E CA 0.845 57.330 56.400 0.142 0.000 0.804 68 E CB -0.064 29.716 29.700 0.135 0.000 0.741 68 E HN 0.481 nan 8.360 nan 0.000 0.458 69 A N 1.391 124.208 122.820 -0.004 0.000 1.930 69 A HA -0.157 4.164 4.320 0.001 0.000 0.217 69 A C 2.174 179.817 177.584 0.099 0.000 1.175 69 A CA 1.319 53.318 52.037 -0.063 0.000 0.627 69 A CB -0.542 18.358 19.000 -0.167 0.000 0.815 69 A HN 0.254 nan 8.150 nan 0.000 0.443 70 R N -0.401 120.152 120.500 0.090 0.000 2.139 70 R HA -0.119 4.222 4.340 0.001 0.000 0.243 70 R C 1.520 177.870 176.300 0.083 0.000 1.145 70 R CA 1.820 57.971 56.100 0.083 0.000 0.976 70 R CB -0.280 30.071 30.300 0.085 0.000 0.866 70 R HN 0.546 nan 8.270 nan 0.000 0.449 71 L N -0.798 120.486 121.223 0.103 0.000 2.357 71 L HA 0.106 4.446 4.340 0.001 0.000 0.211 71 L C 1.236 178.165 176.870 0.098 0.000 1.075 71 L CA 0.340 55.232 54.840 0.086 0.000 0.830 71 L CB 0.048 42.153 42.059 0.078 0.000 0.996 71 L HN 0.146 nan 8.230 nan 0.000 0.467 72 N N -1.926 116.880 118.700 0.177 0.000 2.181 72 N HA 0.113 4.854 4.740 0.001 0.000 0.207 72 N C -0.257 175.252 175.510 -0.000 0.000 1.182 72 N CA 0.116 53.238 53.050 0.120 0.000 0.893 72 N CB 0.859 39.436 38.487 0.150 0.000 1.032 72 N HN 0.275 nan 8.380 nan 0.000 0.513 73 H N -1.000 118.078 119.070 0.014 0.000 2.834 73 H HA 0.268 4.825 4.556 0.001 0.000 0.369 73 H C 0.980 176.315 175.328 0.012 0.000 1.174 73 H CA -1.058 54.996 56.048 0.010 0.000 1.165 73 H CB 1.273 31.039 29.762 0.007 0.000 1.820 73 H HN 0.045 nan 8.280 nan 0.000 0.558 74 C N -0.820 118.553 119.300 0.123 0.000 2.799 74 C HA 0.745 5.206 4.460 0.001 0.000 0.267 74 C C 0.943 175.972 174.990 0.065 0.000 1.257 74 C CA 0.449 59.508 59.018 0.068 0.000 1.702 74 C CB -1.095 26.668 27.740 0.038 0.000 1.934 74 C HN 0.923 nan 8.230 nan 0.000 0.594 75 G N -0.092 108.759 108.800 0.086 0.000 2.356 75 G HA2 0.527 4.488 3.960 0.001 0.000 0.294 75 G HA3 0.527 4.488 3.960 0.001 0.000 0.294 75 G C -1.973 172.957 174.900 0.049 0.000 1.423 75 G CA -0.671 44.461 45.100 0.053 0.000 0.806 75 G HN 0.262 nan 8.290 nan 0.000 0.527 76 I N 0.263 120.846 120.570 0.023 0.000 2.499 76 I HA 0.460 4.630 4.170 0.001 0.000 0.288 76 I C -0.525 175.590 176.117 -0.003 0.000 1.048 76 I CA -1.103 60.198 61.300 0.002 0.000 1.062 76 I CB 2.353 40.346 38.000 -0.011 0.000 1.238 76 I HN 0.236 nan 8.210 nan 0.000 0.426 77 V N 7.156 127.069 119.914 -0.003 0.000 2.370 77 V HA 0.483 4.603 4.120 0.001 0.000 0.283 77 V C -0.259 175.809 176.094 -0.042 0.000 1.023 77 V CA -0.509 61.782 62.300 -0.015 0.000 0.857 77 V CB 1.942 33.787 31.823 0.037 0.000 0.985 77 V HN 0.527 nan 8.190 nan 0.000 0.443 78 I N 4.492 125.012 120.570 -0.084 0.000 2.545 78 I HA 0.546 4.717 4.170 0.001 0.000 0.292 78 I C -0.745 175.272 176.117 -0.167 0.000 1.040 78 I CA -0.540 60.707 61.300 -0.089 0.000 1.068 78 I CB 2.013 39.980 38.000 -0.056 0.000 1.251 78 I HN 0.602 nan 8.210 nan 0.000 0.424 79 N N 8.896 127.518 118.700 -0.130 0.000 2.609 79 N HA 0.432 5.172 4.740 0.001 0.000 0.234 79 N C -2.268 173.205 175.510 -0.062 0.000 1.001 79 N CA -2.497 50.458 53.050 -0.159 0.000 0.926 79 N CB 1.517 39.940 38.487 -0.106 0.000 1.130 79 N HN 0.312 nan 8.380 nan 0.000 0.510 80 P HA 0.086 nan 4.420 nan 0.000 0.233 80 P C 0.500 177.799 177.300 -0.002 0.000 1.167 80 P CA 0.691 63.799 63.100 0.012 0.000 0.770 80 P CB 0.189 31.910 31.700 0.034 0.000 0.837 81 A N 0.595 123.413 122.820 -0.002 0.000 5.479 81 A HA -0.295 4.026 4.320 0.001 0.000 0.301 81 A C 1.992 179.539 177.584 -0.062 0.000 1.961 81 A CA 1.770 53.797 52.037 -0.016 0.000 0.716 81 A CB -2.185 16.759 19.000 -0.095 0.000 1.266 81 A HN 0.294 nan 8.150 nan 0.000 0.372 82 A N -2.366 120.388 122.820 -0.110 0.000 2.024 82 A HA 0.063 4.383 4.320 0.001 0.000 0.220 82 A C 1.775 179.340 177.584 -0.031 0.000 1.164 82 A CA 2.265 54.288 52.037 -0.023 0.000 0.643 82 A CB -0.780 18.160 19.000 -0.100 0.000 0.806 82 A HN 0.997 nan 8.150 nan 0.000 0.451 83 Y N 0.202 120.496 120.300 -0.010 0.000 2.571 83 Y HA -0.117 4.433 4.550 0.001 0.000 0.294 83 Y C 2.725 178.605 175.900 -0.033 0.000 1.141 83 Y CA 0.273 58.369 58.100 -0.007 0.000 1.308 83 Y CB -0.125 38.323 38.460 -0.019 0.000 1.002 83 Y HN 0.299 nan 8.280 nan 0.000 0.551 84 S N -0.396 115.281 115.700 -0.040 0.000 2.372 84 S HA -0.246 4.225 4.470 0.001 0.000 0.227 84 S C 1.447 175.974 174.600 -0.122 0.000 1.044 84 S CA 1.731 59.836 58.200 -0.159 0.000 1.050 84 S CB -0.415 62.560 63.200 -0.375 0.000 0.901 84 S HN 0.594 nan 8.310 nan 0.000 0.447 85 H N 0.399 119.597 119.070 0.213 0.000 2.482 85 H HA 0.111 4.668 4.556 0.001 0.000 0.286 85 H C 2.286 177.838 175.328 0.373 0.000 1.017 85 H CA 1.692 57.876 56.048 0.227 0.000 1.322 85 H CB -0.426 29.467 29.762 0.219 0.000 1.426 85 H HN 0.647 nan 8.280 nan 0.000 0.546 86 T N -3.471 111.341 114.554 0.431 0.000 2.975 86 T HA 0.134 4.484 4.350 0.001 0.000 0.261 86 T C 0.874 175.711 174.700 0.229 0.000 0.984 86 T CA -0.211 62.123 62.100 0.391 0.000 0.911 86 T CB 0.065 69.104 68.868 0.286 0.000 1.127 86 T HN 0.033 nan 8.240 nan 0.000 0.514 87 S N 1.570 117.380 115.700 0.183 0.000 2.543 87 S HA 0.432 4.903 4.470 0.001 0.000 0.299 87 S C 1.161 175.645 174.600 -0.193 0.000 1.125 87 S CA -0.609 57.562 58.200 -0.049 0.000 1.098 87 S CB 0.234 63.396 63.200 -0.063 0.000 1.063 87 S HN 0.257 nan 8.310 nan 0.000 0.493 88 V N 5.042 124.702 119.914 -0.423 0.000 2.626 88 V HA -0.107 4.014 4.120 0.001 0.000 0.252 88 V C 2.648 178.618 176.094 -0.208 0.000 1.067 88 V CA 1.923 63.958 62.300 -0.442 0.000 1.081 88 V CB -1.134 30.423 31.823 -0.443 0.000 0.686 88 V HN 0.873 nan 8.190 nan 0.000 0.468 89 A N 0.098 122.812 122.820 -0.177 0.000 1.933 89 A HA -0.150 4.171 4.320 0.001 0.000 0.218 89 A C 2.186 179.705 177.584 -0.109 0.000 1.175 89 A CA 1.776 53.732 52.037 -0.135 0.000 0.628 89 A CB -0.432 18.472 19.000 -0.159 0.000 0.814 89 A HN 0.507 nan 8.150 nan 0.000 0.444 90 I N -0.950 119.554 120.570 -0.110 0.000 2.406 90 I HA -0.151 4.020 4.170 0.001 0.000 0.249 90 I C 2.359 178.461 176.117 -0.025 0.000 1.122 90 I CA 0.717 61.973 61.300 -0.073 0.000 1.431 90 I CB -0.151 37.816 38.000 -0.056 0.000 1.087 90 I HN 0.407 nan 8.210 nan 0.000 0.424 91 L N 0.920 122.134 121.223 -0.014 0.000 1.989 91 L HA -0.269 4.072 4.340 0.001 0.000 0.211 91 L C 1.976 178.854 176.870 0.013 0.000 1.071 91 L CA 2.098 56.951 54.840 0.021 0.000 0.749 91 L CB -0.909 41.177 42.059 0.045 0.000 0.890 91 L HN 0.176 nan 8.230 nan 0.000 0.431 92 D N -0.144 120.250 120.400 -0.010 0.000 2.123 92 D HA -0.160 4.480 4.640 0.001 0.000 0.196 92 D C 2.186 178.509 176.300 0.039 0.000 0.992 92 D CA 1.559 55.563 54.000 0.007 0.000 0.833 92 D CB -0.180 40.613 40.800 -0.011 0.000 0.954 92 D HN 0.536 nan 8.370 nan 0.000 0.455 93 A N 0.622 123.469 122.820 0.045 0.000 1.908 93 A HA -0.140 4.181 4.320 0.001 0.000 0.218 93 A C 2.386 180.025 177.584 0.092 0.000 1.181 93 A CA 0.962 53.065 52.037 0.110 0.000 0.627 93 A CB -0.761 18.236 19.000 -0.005 0.000 0.818 93 A HN 0.244 nan 8.150 nan 0.000 0.445 94 L N -0.701 120.551 121.223 0.047 0.000 2.201 94 L HA -0.153 4.188 4.340 0.001 0.000 0.212 94 L C 2.049 178.945 176.870 0.042 0.000 1.105 94 L CA 1.221 56.087 54.840 0.042 0.000 0.775 94 L CB -0.564 41.512 42.059 0.028 0.000 0.913 94 L HN 0.485 nan 8.230 nan 0.000 0.440 95 N N -0.798 117.926 118.700 0.040 0.000 2.396 95 N HA -0.135 4.605 4.740 0.001 0.000 0.180 95 N C 1.653 177.181 175.510 0.029 0.000 1.028 95 N CA 1.303 54.373 53.050 0.033 0.000 0.893 95 N CB 0.098 38.603 38.487 0.029 0.000 0.967 95 N HN 0.395 nan 8.380 nan 0.000 0.440 96 T N -2.503 112.073 114.554 0.037 0.000 3.118 96 T HA 0.035 4.386 4.350 0.001 0.000 0.260 96 T C 0.873 175.585 174.700 0.019 0.000 1.139 96 T CA 0.230 62.340 62.100 0.017 0.000 1.085 96 T CB -0.428 68.439 68.868 -0.001 0.000 0.934 96 T HN 0.086 nan 8.240 nan 0.000 0.518 97 C N 3.444 122.765 119.300 0.033 0.000 2.328 97 C HA 0.370 4.831 4.460 0.001 0.000 0.446 97 C C 0.435 175.441 174.990 0.026 0.000 1.090 97 C CA -1.552 57.487 59.018 0.035 0.000 1.510 97 C CB -1.934 25.833 27.740 0.044 0.000 1.543 97 C HN 0.476 nan 8.230 nan 0.000 0.533 98 D N 1.121 121.532 120.400 0.020 0.000 2.402 98 D HA 0.316 4.957 4.640 0.001 0.000 0.268 98 D C 1.418 177.729 176.300 0.017 0.000 1.294 98 D CA 2.035 56.045 54.000 0.016 0.000 0.945 98 D CB 0.128 40.934 40.800 0.011 0.000 1.112 98 D HN 0.840 nan 8.370 nan 0.000 0.517 99 G N 3.119 111.930 108.800 0.017 0.000 2.234 99 G HA2 -0.302 3.659 3.960 0.001 0.000 0.260 99 G HA3 -0.302 3.659 3.960 0.001 0.000 0.260 99 G C 0.367 175.279 174.900 0.019 0.000 0.987 99 G CA 0.292 45.401 45.100 0.016 0.000 0.625 99 G HN 0.597 nan 8.290 nan 0.000 0.532 100 L N 2.691 123.928 121.223 0.023 0.000 2.455 100 L HA 0.532 4.873 4.340 0.001 0.000 0.272 100 L C -1.642 175.241 176.870 0.022 0.000 1.174 100 L CA -1.612 53.244 54.840 0.027 0.000 0.869 100 L CB 0.251 42.330 42.059 0.034 0.000 1.130 100 L HN -0.036 nan 8.230 nan 0.000 0.474 101 P HA 0.174 nan 4.420 nan 0.000 0.268 101 P C -1.351 175.957 177.300 0.013 0.000 1.204 101 P CA -0.002 63.107 63.100 0.014 0.000 0.768 101 P CB 0.807 32.514 31.700 0.011 0.000 0.842 102 V N 4.229 124.148 119.914 0.007 0.000 2.733 102 V HA 0.359 4.480 4.120 0.001 0.000 0.306 102 V C -0.379 175.711 176.094 -0.008 0.000 1.084 102 V CA -0.593 61.708 62.300 0.001 0.000 0.905 102 V CB 2.553 34.378 31.823 0.003 0.000 1.010 102 V HN 0.167 nan 8.190 nan 0.000 0.424 103 V N 3.575 123.478 119.914 -0.019 0.000 2.531 103 V HA 0.484 4.605 4.120 0.001 0.000 0.301 103 V C -0.213 175.837 176.094 -0.074 0.000 1.034 103 V CA -0.605 61.676 62.300 -0.032 0.000 0.865 103 V CB 1.897 33.710 31.823 -0.017 0.000 0.995 103 V HN 0.953 nan 8.190 nan 0.000 0.424 104 E N 3.341 123.483 120.200 -0.097 0.000 2.231 104 E HA 0.690 5.040 4.350 0.001 0.000 0.277 104 E C -1.637 174.798 176.600 -0.275 0.000 0.999 104 E CA -0.441 55.846 56.400 -0.188 0.000 0.827 104 E CB 1.979 31.584 29.700 -0.158 0.000 1.101 104 E HN 0.481 nan 8.360 nan 0.000 0.393 105 V N 4.820 124.475 119.914 -0.432 0.000 2.638 105 V HA 0.292 4.413 4.120 0.001 0.000 0.306 105 V C -0.906 174.823 176.094 -0.609 0.000 1.052 105 V CA -0.859 61.156 62.300 -0.474 0.000 0.885 105 V CB 1.769 33.218 31.823 -0.622 0.000 0.999 105 V HN 0.691 nan 8.190 nan 0.000 0.424 106 H N 4.658 123.663 119.070 -0.108 0.000 2.505 106 H HA 0.497 5.054 4.556 0.001 0.000 0.338 106 H C 0.801 176.132 175.328 0.006 0.000 1.057 106 H CA -0.528 55.499 56.048 -0.036 0.000 1.202 106 H CB 2.459 32.221 29.762 -0.000 0.000 1.466 106 H HN 0.513 nan 8.280 nan 0.000 0.499 107 I N 1.348 122.029 120.570 0.186 0.000 2.179 107 I HA -0.205 3.966 4.170 0.001 0.000 0.242 107 I C 1.301 177.525 176.117 0.178 0.000 1.088 107 I CA 1.061 62.485 61.300 0.206 0.000 1.357 107 I CB 0.062 38.257 38.000 0.325 0.000 1.051 107 I HN 0.414 nan 8.210 nan 0.000 0.409 108 S N 0.821 116.641 115.700 0.199 0.000 2.632 108 S HA 0.161 4.632 4.470 0.001 0.000 0.271 108 S C 0.144 174.774 174.600 0.050 0.000 1.260 108 S CA -0.764 57.473 58.200 0.061 0.000 1.010 108 S CB 1.194 64.360 63.200 -0.056 0.000 0.965 108 S HN 0.207 nan 8.310 nan 0.000 0.534 109 N N 1.561 120.261 118.700 0.001 0.000 2.508 109 N HA 0.098 4.839 4.740 0.001 0.000 0.253 109 N C 1.169 176.618 175.510 -0.102 0.000 1.145 109 N CA -0.713 52.336 53.050 -0.002 0.000 0.973 109 N CB -0.481 38.024 38.487 0.029 0.000 1.305 109 N HN 0.783 nan 8.380 nan 0.000 0.506 110 I N 0.356 120.788 120.570 -0.229 0.000 2.335 110 I HA -0.227 3.943 4.170 0.001 0.000 0.251 110 I C 1.085 176.992 176.117 -0.350 0.000 1.129 110 I CA 1.231 62.329 61.300 -0.337 0.000 1.402 110 I CB -0.363 37.367 38.000 -0.449 0.000 1.069 110 I HN 0.343 nan 8.210 nan 0.000 0.424 111 H N 1.505 120.498 119.070 -0.129 0.000 2.545 111 H HA -0.002 4.555 4.556 0.002 0.000 0.282 111 H C 1.331 176.501 175.328 -0.264 0.000 1.020 111 H CA 1.063 56.924 56.048 -0.312 0.000 1.243 111 H CB -0.186 29.435 29.762 -0.236 0.000 1.377 111 H HN 0.685 nan 8.280 nan 0.000 0.581 112 Q N 0.248 120.021 119.800 -0.046 0.000 2.282 112 Q HA 0.165 4.505 4.340 0.001 0.000 0.206 112 Q C 0.612 176.606 176.000 -0.010 0.000 0.878 112 Q CA -0.078 55.713 55.803 -0.020 0.000 0.944 112 Q CB 1.089 29.812 28.738 -0.025 0.000 1.100 112 Q HN 0.344 nan 8.270 nan 0.000 0.509 113 R N 0.434 120.929 120.500 -0.009 0.000 2.917 113 R HA 0.310 4.651 4.340 0.001 0.000 0.220 113 R C -0.337 175.881 176.300 -0.136 0.000 1.485 113 R CA -0.936 55.106 56.100 -0.095 0.000 1.037 113 R CB 0.435 30.630 30.300 -0.175 0.000 1.929 113 R HN -0.049 nan 8.270 nan 0.000 0.526 114 E N 1.551 121.527 120.200 -0.374 0.000 2.437 114 E HA -0.025 4.326 4.350 0.001 0.000 0.263 114 E C -1.855 174.248 176.600 -0.828 0.000 1.030 114 E CA -0.870 55.217 56.400 -0.520 0.000 0.934 114 E CB 0.059 29.316 29.700 -0.739 0.000 0.943 114 E HN 0.262 nan 8.360 nan 0.000 0.444 115 P HA -0.184 nan 4.420 nan 0.000 0.218 115 P C 0.758 177.677 177.300 -0.634 0.000 1.146 115 P CA 1.078 63.596 63.100 -0.970 0.000 0.813 115 P CB -0.051 31.421 31.700 -0.379 0.000 0.778 116 F N -0.773 118.956 119.950 -0.368 0.000 2.451 116 F HA 0.026 4.553 4.527 0.001 0.000 0.299 116 F C 1.593 177.138 175.800 -0.425 0.000 1.101 116 F CA 0.635 58.469 58.000 -0.275 0.000 1.436 116 F CB -1.174 37.716 39.000 -0.184 0.000 1.074 116 F HN -0.215 nan 8.300 nan 0.000 0.553 117 R N -0.325 119.631 120.500 -0.907 0.000 2.310 117 R HA 0.097 4.437 4.340 0.001 0.000 0.202 117 R C 1.321 177.408 176.300 -0.354 0.000 0.933 117 R CA 0.541 56.070 56.100 -0.952 0.000 1.054 117 R CB -0.669 29.155 30.300 -0.794 0.000 0.985 117 R HN 0.540 nan 8.270 nan 0.000 0.489 118 H N -0.945 117.973 119.070 -0.255 0.000 2.502 118 H HA -0.007 4.550 4.556 0.001 0.000 0.283 118 H C 0.566 175.909 175.328 0.024 0.000 1.015 118 H CA 0.224 56.211 56.048 -0.102 0.000 1.298 118 H CB 0.255 30.012 29.762 -0.008 0.000 1.411 118 H HN 0.117 nan 8.280 nan 0.000 0.556 119 H N 0.794 119.923 119.070 0.099 0.000 2.467 119 H HA 0.275 4.832 4.556 0.001 0.000 0.326 119 H C -0.929 174.474 175.328 0.124 0.000 1.094 119 H CA -0.247 55.837 56.048 0.060 0.000 1.253 119 H CB 1.647 31.387 29.762 -0.037 0.000 1.439 119 H HN 0.056 nan 8.280 nan 0.000 0.479 120 S N 4.591 119.896 115.700 -0.658 0.000 2.561 120 S HA 0.189 4.660 4.470 0.001 0.000 0.303 120 S C 0.270 174.451 174.600 -0.699 0.000 1.110 120 S CA -0.653 57.245 58.200 -0.503 0.000 1.034 120 S CB 0.604 63.731 63.200 -0.120 0.000 1.010 120 S HN 0.637 nan 8.310 nan 0.000 0.482 121 Y N 3.284 123.406 120.300 -0.295 0.000 2.181 121 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 121 Y C 2.438 178.316 175.900 -0.036 0.000 1.146 121 Y CA 1.563 59.633 58.100 -0.049 0.000 1.164 121 Y CB -0.254 38.255 38.460 0.082 0.000 0.982 121 Y HN 0.593 nan 8.280 nan 0.000 0.515 122 V N -0.082 119.897 119.914 0.108 0.000 2.332 122 V HA -0.346 3.774 4.120 0.001 0.000 0.248 122 V C 2.282 178.396 176.094 0.035 0.000 1.055 122 V CA 2.151 64.487 62.300 0.060 0.000 1.038 122 V CB -1.123 30.719 31.823 0.031 0.000 0.651 122 V HN 0.573 nan 8.190 nan 0.000 0.450 123 S N 1.435 117.141 115.700 0.010 0.000 2.440 123 S HA -0.297 4.174 4.470 0.001 0.000 0.238 123 S C 1.815 176.433 174.600 0.030 0.000 1.010 123 S CA 1.539 59.751 58.200 0.019 0.000 0.972 123 S CB -0.617 62.595 63.200 0.020 0.000 0.774 123 S HN 0.877 nan 8.310 nan 0.000 0.501 124 Q N 0.374 120.201 119.800 0.046 0.000 2.435 124 Q HA 0.109 4.450 4.340 0.001 0.000 0.207 124 Q C 2.005 178.039 176.000 0.056 0.000 0.956 124 Q CA 0.878 56.720 55.803 0.064 0.000 0.917 124 Q CB -0.195 28.603 28.738 0.101 0.000 0.997 124 Q HN 0.492 nan 8.270 nan 0.000 0.497 125 R N 1.396 121.926 120.500 0.050 0.000 2.191 125 R HA 0.293 4.633 4.340 0.001 0.000 0.196 125 R C 0.218 176.534 176.300 0.026 0.000 0.991 125 R CA 0.808 56.932 56.100 0.040 0.000 1.075 125 R CB -0.343 29.981 30.300 0.041 0.000 1.040 125 R HN 0.208 nan 8.270 nan 0.000 0.526 126 A N 1.577 124.409 122.820 0.021 0.000 2.565 126 A HA -0.016 4.304 4.320 0.001 0.000 0.237 126 A C 0.274 177.865 177.584 0.010 0.000 1.053 126 A CA 0.574 52.615 52.037 0.008 0.000 0.755 126 A CB 0.050 19.047 19.000 -0.005 0.000 0.980 126 A HN 0.520 nan 8.150 nan 0.000 0.506 127 D N 1.630 122.034 120.400 0.007 0.000 2.149 127 D HA 0.029 4.669 4.640 0.001 0.000 0.201 127 D C 0.959 177.262 176.300 0.005 0.000 0.972 127 D CA 1.834 55.838 54.000 0.007 0.000 0.835 127 D CB 0.180 40.983 40.800 0.005 0.000 0.966 127 D HN 0.688 nan 8.370 nan 0.000 0.476 128 G N -0.307 108.494 108.800 0.002 0.000 2.659 128 G HA2 0.500 4.461 3.960 0.001 0.000 0.296 128 G HA3 0.500 4.461 3.960 0.001 0.000 0.296 128 G C -1.446 173.454 174.900 0.000 0.000 1.369 128 G CA -0.366 44.735 45.100 0.002 0.000 0.937 128 G HN -0.045 nan 8.290 nan 0.000 0.485 129 V N 0.810 120.732 119.914 0.013 0.000 2.569 129 V HA 0.504 4.625 4.120 0.001 0.000 0.301 129 V C -0.528 175.594 176.094 0.047 0.000 1.044 129 V CA -0.675 61.637 62.300 0.020 0.000 0.874 129 V CB 1.619 33.476 31.823 0.058 0.000 1.002 129 V HN 0.635 nan 8.190 nan 0.000 0.424 130 V N 3.667 123.598 119.914 0.029 0.000 2.459 130 V HA 0.930 5.051 4.120 0.001 0.000 0.295 130 V C 0.220 176.369 176.094 0.092 0.000 1.029 130 V CA -0.317 62.030 62.300 0.079 0.000 0.874 130 V CB 1.728 33.614 31.823 0.105 0.000 0.985 130 V HN 1.039 nan 8.190 nan 0.000 0.438 131 A N 2.944 125.854 122.820 0.150 0.000 2.449 131 A HA 0.785 5.106 4.320 0.001 0.000 0.302 131 A C 0.710 178.380 177.584 0.143 0.000 1.048 131 A CA -0.048 52.095 52.037 0.178 0.000 0.708 131 A CB 1.587 20.723 19.000 0.227 0.000 1.274 131 A HN 2.057 nan 8.150 nan 0.000 0.410 132 G N -0.185 108.687 108.800 0.120 0.000 2.160 132 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 132 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 132 G C 0.602 175.558 174.900 0.094 0.000 1.008 132 G CA 0.516 45.671 45.100 0.092 0.000 0.724 132 G HN 1.306 nan 8.290 nan 0.000 0.514 133 C N 0.837 120.199 119.300 0.102 0.000 2.688 133 C HA 0.628 5.089 4.460 0.001 0.000 0.297 133 C C 2.014 177.024 174.990 0.033 0.000 1.308 133 C CA 0.170 59.246 59.018 0.096 0.000 1.726 133 C CB -1.356 26.491 27.740 0.178 0.000 1.982 133 C HN 1.941 nan 8.230 nan 0.000 0.604 134 G N 1.499 110.335 108.800 0.061 0.000 2.601 134 G HA2 -0.253 3.707 3.960 0.001 0.000 0.252 134 G HA3 -0.253 3.707 3.960 0.001 0.000 0.252 134 G C 0.779 175.739 174.900 0.100 0.000 1.294 134 G CA 0.521 45.665 45.100 0.074 0.000 0.912 134 G HN 0.972 nan 8.290 nan 0.000 0.574 135 V N -2.068 117.914 119.914 0.114 0.000 2.759 135 V HA -0.061 4.060 4.120 0.001 0.000 0.256 135 V C 2.535 178.689 176.094 0.100 0.000 1.080 135 V CA 2.901 65.309 62.300 0.181 0.000 1.101 135 V CB -0.714 31.153 31.823 0.074 0.000 0.698 135 V HN 0.879 nan 8.190 nan 0.000 0.477 136 Q N 1.303 121.056 119.800 -0.078 0.000 2.248 136 Q HA -0.135 4.205 4.340 0.001 0.000 0.208 136 Q C 2.158 177.824 176.000 -0.556 0.000 0.984 136 Q CA 1.919 57.530 55.803 -0.321 0.000 0.875 136 Q CB -0.620 27.889 28.738 -0.381 0.000 0.910 136 Q HN 0.750 nan 8.270 nan 0.000 0.433 137 G N -0.375 108.245 108.800 -0.300 0.000 2.442 137 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 137 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 137 G C 0.772 175.608 174.900 -0.106 0.000 1.141 137 G CA 0.943 45.928 45.100 -0.192 0.000 0.763 137 G HN 0.429 nan 8.290 nan 0.000 0.554 138 Y N 0.343 120.595 120.300 -0.080 0.000 2.207 138 Y HA -0.095 4.456 4.550 0.002 0.000 0.287 138 Y C 3.011 178.908 175.900 -0.005 0.000 1.156 138 Y CA 0.922 59.015 58.100 -0.012 0.000 1.182 138 Y CB -0.555 37.926 38.460 0.035 0.000 0.979 138 Y HN 0.063 nan 8.280 nan 0.000 0.521 139 V N -0.568 119.394 119.914 0.080 0.000 2.358 139 V HA -0.286 3.835 4.120 0.001 0.000 0.246 139 V C 2.054 178.244 176.094 0.160 0.000 1.047 139 V CA 1.681 64.021 62.300 0.066 0.000 1.035 139 V CB -0.775 31.037 31.823 -0.019 0.000 0.658 139 V HN 0.408 nan 8.190 nan 0.000 0.452 140 F N 0.693 120.686 119.950 0.072 0.000 2.216 140 F HA -0.106 4.422 4.527 0.001 0.000 0.300 140 F C 2.438 178.248 175.800 0.017 0.000 1.085 140 F CA 0.724 58.748 58.000 0.039 0.000 1.326 140 F CB -0.713 38.302 39.000 0.026 0.000 1.027 140 F HN 0.304 nan 8.300 nan 0.000 0.497 141 G N 0.486 109.400 108.800 0.190 0.000 2.480 141 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 141 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 141 G C 1.698 176.646 174.900 0.080 0.000 1.200 141 G CA 1.147 46.303 45.100 0.092 0.000 0.782 141 G HN 0.182 nan 8.290 nan 0.000 0.554 142 V N 1.008 120.982 119.914 0.100 0.000 2.282 142 V HA -0.248 3.873 4.120 0.001 0.000 0.249 142 V C 2.738 178.837 176.094 0.007 0.000 1.057 142 V CA 2.449 64.792 62.300 0.071 0.000 1.032 142 V CB -0.590 31.296 31.823 0.106 0.000 0.645 142 V HN 0.507 nan 8.190 nan 0.000 0.447 143 E N -0.456 119.772 120.200 0.047 0.000 2.150 143 E HA -0.250 4.101 4.350 0.001 0.000 0.193 143 E C 2.393 178.959 176.600 -0.057 0.000 0.985 143 E CA 1.066 57.454 56.400 -0.020 0.000 0.814 143 E CB -0.148 29.621 29.700 0.115 0.000 0.752 143 E HN 0.329 nan 8.360 nan 0.000 0.466 144 R N 1.129 121.627 120.500 -0.002 0.000 2.073 144 R HA -0.059 4.282 4.340 0.001 0.000 0.229 144 R C 2.043 178.325 176.300 -0.031 0.000 1.120 144 R CA 0.939 57.031 56.100 -0.013 0.000 0.967 144 R CB -0.327 29.979 30.300 0.010 0.000 0.862 144 R HN 0.095 nan 8.270 nan 0.000 0.436 145 I N 0.726 121.280 120.570 -0.026 0.000 2.286 145 I HA -0.145 4.025 4.170 0.001 0.000 0.248 145 I C 2.115 178.196 176.117 -0.061 0.000 1.115 145 I CA 1.503 62.788 61.300 -0.026 0.000 1.392 145 I CB -1.394 36.603 38.000 -0.005 0.000 1.065 145 I HN 0.250 nan 8.210 nan 0.000 0.418 146 A N 0.808 123.546 122.820 -0.136 0.000 1.933 146 A HA -0.076 4.245 4.320 0.001 0.000 0.218 146 A C 2.532 180.034 177.584 -0.137 0.000 1.175 146 A CA 1.811 53.717 52.037 -0.219 0.000 0.628 146 A CB -0.583 18.041 19.000 -0.628 0.000 0.814 146 A HN 0.412 nan 8.150 nan 0.000 0.444 147 A N -0.589 122.168 122.820 -0.106 0.000 1.970 147 A HA 0.151 4.472 4.320 0.001 0.000 0.216 147 A C 2.072 179.640 177.584 -0.026 0.000 1.170 147 A CA 1.173 53.182 52.037 -0.046 0.000 0.645 147 A CB -0.407 18.573 19.000 -0.032 0.000 0.816 147 A HN 0.448 nan 8.150 nan 0.000 0.447 148 L N -1.085 120.123 121.223 -0.025 0.000 2.179 148 L HA -0.005 4.336 4.340 0.001 0.000 0.208 148 L C 2.676 179.543 176.870 -0.006 0.000 1.096 148 L CA 0.791 55.624 54.840 -0.011 0.000 0.779 148 L CB -0.275 41.780 42.059 -0.007 0.000 0.922 148 L HN 0.378 nan 8.230 nan 0.000 0.443 149 A N 0.095 122.909 122.820 -0.010 0.000 2.238 149 A HA 0.262 4.582 4.320 0.001 0.000 0.208 149 A C 1.229 178.814 177.584 0.003 0.000 1.177 149 A CA 0.614 52.650 52.037 -0.001 0.000 0.804 149 A CB -0.684 18.317 19.000 0.001 0.000 0.823 149 A HN 0.332 nan 8.150 nan 0.000 0.482 150 G N 0.000 108.801 108.800 0.001 0.000 5.446 150 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 150 G CA 0.000 45.105 45.100 0.009 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925