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_F 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 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.108 56.100 0.013 0.000 0.921 2 R CB 0.000 30.307 30.300 0.011 0.000 0.687 3 S N -0.332 115.372 115.700 0.008 0.000 2.664 3 S HA 0.398 4.897 4.470 0.049 0.000 0.304 3 S C 0.741 175.347 174.600 0.009 0.000 1.099 3 S CA -0.779 57.426 58.200 0.009 0.000 1.003 3 S CB 1.500 64.706 63.200 0.010 0.000 1.092 3 S HN 0.506 nan 8.310 nan 0.000 0.525 4 L N 1.520 122.751 121.223 0.015 0.000 2.083 4 L HA 0.065 4.435 4.340 0.049 0.000 0.209 4 L C 2.847 179.728 176.870 0.018 0.000 1.083 4 L CA 2.196 57.048 54.840 0.020 0.000 0.752 4 L CB -1.127 40.952 42.059 0.033 0.000 0.899 4 L HN 0.984 nan 8.230 nan 0.000 0.433 5 A N -0.976 121.855 122.820 0.018 0.000 2.015 5 A HA -0.168 4.182 4.320 0.049 0.000 0.219 5 A C 2.031 179.615 177.584 -0.000 0.000 1.163 5 A CA 1.857 53.901 52.037 0.012 0.000 0.646 5 A CB -0.627 18.381 19.000 0.014 0.000 0.806 5 A HN 0.598 nan 8.150 nan 0.000 0.448 6 N N -1.297 117.400 118.700 -0.005 0.000 2.356 6 N HA 0.392 5.162 4.740 0.049 0.000 0.178 6 N C 0.022 175.512 175.510 -0.035 0.000 1.075 6 N CA 0.367 53.407 53.050 -0.016 0.000 0.889 6 N CB 0.371 38.852 38.487 -0.011 0.000 0.999 6 N HN 0.461 nan 8.380 nan 0.000 0.464 7 A N 0.808 123.605 122.820 -0.038 0.000 2.604 7 A HA 0.501 4.850 4.320 0.049 0.000 0.295 7 A C -2.815 174.728 177.584 -0.068 0.000 1.067 7 A CA -1.199 50.789 52.037 -0.082 0.000 0.683 7 A CB 1.221 20.170 19.000 -0.085 0.000 1.281 7 A HN -0.194 nan 8.150 nan 0.000 0.407 8 P HA 0.456 nan 4.420 nan 0.000 0.274 8 P C -0.591 176.749 177.300 0.067 0.000 1.237 8 P CA -0.128 62.953 63.100 -0.031 0.000 0.793 8 P CB 0.446 32.121 31.700 -0.041 0.000 0.977 9 I N 1.678 122.309 120.570 0.102 0.000 2.416 9 I HA 0.198 4.397 4.170 0.049 0.000 0.288 9 I C 1.191 177.412 176.117 0.173 0.000 1.051 9 I CA -0.332 61.044 61.300 0.127 0.000 1.375 9 I CB 0.268 38.322 38.000 0.089 0.000 1.407 9 I HN 0.244 nan 8.210 nan 0.000 0.516 10 M N 7.719 127.405 119.600 0.144 0.000 2.162 10 M HA 0.417 4.926 4.480 0.049 0.000 0.356 10 M C -1.006 175.281 176.300 -0.022 0.000 1.303 10 M CA 0.103 55.399 55.300 -0.007 0.000 1.116 10 M CB 0.390 32.829 32.600 -0.267 0.000 1.632 10 M HN 0.474 nan 8.290 nan 0.000 0.469 11 I N 6.999 127.539 120.570 -0.051 0.000 2.382 11 I HA 0.358 4.557 4.170 0.049 0.000 0.286 11 I C -1.075 174.881 176.117 -0.268 0.000 1.002 11 I CA -0.585 60.659 61.300 -0.093 0.000 1.135 11 I CB 1.371 39.372 38.000 0.002 0.000 1.288 11 I HN 0.673 nan 8.210 nan 0.000 0.448 12 L N 6.753 127.882 121.223 -0.158 0.000 2.365 12 L HA 0.548 4.918 4.340 0.049 0.000 0.273 12 L C -0.542 176.279 176.870 -0.081 0.000 1.000 12 L CA -0.690 54.081 54.840 -0.115 0.000 0.819 12 L CB 1.886 43.955 42.059 0.017 0.000 1.284 12 L HN 0.558 nan 8.230 nan 0.000 0.418 13 N N 1.672 120.329 118.700 -0.071 0.000 2.314 13 N HA 0.413 5.182 4.740 0.049 0.000 0.294 13 N C -0.140 175.389 175.510 0.033 0.000 1.029 13 N CA -0.318 52.722 53.050 -0.017 0.000 0.845 13 N CB 2.782 41.236 38.487 -0.055 0.000 1.321 13 N HN 0.759 nan 8.380 nan 0.000 0.481 14 G N 1.420 110.230 108.800 0.015 0.000 2.510 14 G HA2 0.348 4.338 3.960 0.049 0.000 0.280 14 G HA3 0.348 4.338 3.960 0.049 0.000 0.280 14 G C -2.527 172.320 174.900 -0.088 0.000 1.386 14 G CA -0.910 44.188 45.100 -0.003 0.000 1.047 14 G HN 0.274 nan 8.290 nan 0.000 0.527 15 P HA 0.074 nan 4.420 nan 0.000 0.268 15 P C -0.184 177.000 177.300 -0.194 0.000 1.205 15 P CA 0.112 63.055 63.100 -0.261 0.000 0.771 15 P CB 0.728 32.125 31.700 -0.505 0.000 0.858 16 N N 0.076 118.689 118.700 -0.146 0.000 2.972 16 N HA -0.163 4.607 4.740 0.049 0.000 0.225 16 N C 0.972 176.410 175.510 -0.119 0.000 0.883 16 N CA 0.828 53.803 53.050 -0.123 0.000 1.010 16 N CB -1.671 36.736 38.487 -0.133 0.000 1.052 16 N HN 0.400 nan 8.380 nan 0.000 0.598 17 L N 1.802 122.964 121.223 -0.102 0.000 2.291 17 L HA -0.067 4.302 4.340 0.049 0.000 0.214 17 L C 2.259 179.112 176.870 -0.028 0.000 1.120 17 L CA 1.257 56.053 54.840 -0.073 0.000 0.799 17 L CB -0.441 41.599 42.059 -0.031 0.000 0.925 17 L HN 0.341 nan 8.230 nan 0.000 0.446 18 N N 1.358 120.048 118.700 -0.016 0.000 2.205 18 N HA -0.225 4.545 4.740 0.049 0.000 0.186 18 N C 1.457 176.964 175.510 -0.006 0.000 1.015 18 N CA 1.456 54.510 53.050 0.006 0.000 0.862 18 N CB -0.472 38.023 38.487 0.012 0.000 0.986 18 N HN 0.415 nan 8.380 nan 0.000 0.429 19 L N 0.404 121.611 121.223 -0.027 0.000 2.627 19 L HA 0.237 4.606 4.340 0.049 0.000 0.232 19 L C 0.492 177.349 176.870 -0.021 0.000 1.150 19 L CA -0.619 54.208 54.840 -0.022 0.000 0.917 19 L CB -0.299 41.744 42.059 -0.025 0.000 1.104 19 L HN 0.073 nan 8.230 nan 0.000 0.445 20 L N 1.078 122.284 121.223 -0.029 0.000 2.540 20 L HA 0.239 4.609 4.340 0.049 0.000 0.276 20 L C 1.210 178.086 176.870 0.010 0.000 1.212 20 L CA 1.492 56.322 54.840 -0.016 0.000 0.893 20 L CB 0.501 42.554 42.059 -0.011 0.000 1.138 20 L HN 0.331 nan 8.230 nan 0.000 0.491 21 G N 2.626 111.447 108.800 0.034 0.000 2.284 21 G HA2 -0.311 3.679 3.960 0.049 0.000 0.230 21 G HA3 -0.311 3.679 3.960 0.049 0.000 0.230 21 G C 0.828 175.747 174.900 0.030 0.000 1.021 21 G CA 0.563 45.682 45.100 0.032 0.000 0.619 21 G HN 0.635 nan 8.290 nan 0.000 0.510 22 Q N -0.031 119.784 119.800 0.026 0.000 2.390 22 Q HA 0.640 5.009 4.340 0.049 0.000 0.216 22 Q C 1.299 177.320 176.000 0.035 0.000 0.916 22 Q CA 0.863 56.680 55.803 0.024 0.000 0.911 22 Q CB 0.619 29.366 28.738 0.014 0.000 1.035 22 Q HN 0.888 nan 8.270 nan 0.000 0.541 23 A N 0.837 123.683 122.820 0.043 0.000 2.340 23 A HA 0.329 4.678 4.320 0.049 0.000 0.331 23 A C -0.644 177.014 177.584 0.122 0.000 1.140 23 A CA -0.513 51.561 52.037 0.062 0.000 0.801 23 A CB 0.770 19.795 19.000 0.042 0.000 1.234 23 A HN 0.270 nan 8.150 nan 0.000 0.469 24 Q N 0.085 119.959 119.800 0.124 0.000 2.426 24 Q HA -0.167 4.202 4.340 0.049 0.000 0.359 24 Q C -1.581 174.510 176.000 0.151 0.000 1.381 24 Q CA 0.581 56.472 55.803 0.146 0.000 1.060 24 Q CB -0.996 27.884 28.738 0.237 0.000 1.253 24 Q HN 0.691 nan 8.270 nan 0.000 0.363 25 P HA -0.206 nan 4.420 nan 0.000 0.221 25 P C 1.149 178.475 177.300 0.043 0.000 1.150 25 P CA 1.367 64.516 63.100 0.080 0.000 0.800 25 P CB 0.066 31.798 31.700 0.054 0.000 0.787 26 E N 0.478 120.687 120.200 0.015 0.000 2.338 26 E HA -0.098 4.281 4.350 0.049 0.000 0.197 26 E C 1.807 178.368 176.600 -0.066 0.000 1.007 26 E CA 0.851 57.241 56.400 -0.016 0.000 0.849 26 E CB -0.825 28.866 29.700 -0.016 0.000 0.774 26 E HN 0.340 nan 8.360 nan 0.000 0.506 27 I N -1.176 119.320 120.570 -0.125 0.000 2.947 27 I HA -0.040 4.159 4.170 0.049 0.000 0.263 27 I C 1.277 177.164 176.117 -0.384 0.000 1.130 27 I CA 0.389 61.481 61.300 -0.346 0.000 1.448 27 I CB 0.088 37.721 38.000 -0.611 0.000 1.222 27 I HN -0.082 nan 8.210 nan 0.000 0.453 28 Y N 1.176 121.493 120.300 0.029 0.000 2.467 28 Y HA 0.500 5.075 4.550 0.042 0.000 0.250 28 Y C 1.077 176.999 175.900 0.038 0.000 1.155 28 Y CA 0.099 58.224 58.100 0.041 0.000 1.249 28 Y CB 0.426 38.916 38.460 0.049 0.000 1.146 28 Y HN 0.191 nan 8.280 nan 0.000 0.524 29 G N 0.009 108.889 108.800 0.134 0.000 2.712 29 G HA2 -0.180 3.809 3.960 0.049 0.000 0.683 29 G HA3 -0.180 3.809 3.960 0.049 0.000 0.683 29 G C 0.214 175.161 174.900 0.079 0.000 1.320 29 G CA -0.225 44.928 45.100 0.089 0.000 0.847 29 G HN 0.056 nan 8.290 nan 0.000 0.553 30 S N 0.218 115.947 115.700 0.048 0.000 2.578 30 S HA 0.259 4.758 4.470 0.049 0.000 0.231 30 S C 0.197 174.809 174.600 0.020 0.000 0.994 30 S CA -0.038 58.182 58.200 0.034 0.000 0.956 30 S CB 0.293 63.507 63.200 0.023 0.000 0.870 30 S HN 0.607 nan 8.310 nan 0.000 0.494 31 D N 3.474 123.885 120.400 0.019 0.000 2.345 31 D HA 0.239 4.908 4.640 0.049 0.000 0.247 31 D C 0.729 177.025 176.300 -0.007 0.000 1.108 31 D CA 0.350 54.348 54.000 -0.003 0.000 0.894 31 D CB 1.369 42.163 40.800 -0.010 0.000 1.203 31 D HN 0.298 nan 8.370 nan 0.000 0.430 32 T N -1.060 113.477 114.554 -0.029 0.000 2.849 32 T HA 0.168 4.547 4.350 0.049 0.000 0.276 32 T C 1.265 175.934 174.700 -0.053 0.000 0.971 32 T CA -0.767 61.316 62.100 -0.029 0.000 0.949 32 T CB 0.840 69.689 68.868 -0.031 0.000 1.093 32 T HN 0.076 nan 8.240 nan 0.000 0.545 33 L N 0.982 122.187 121.223 -0.030 0.000 2.131 33 L HA 0.153 4.522 4.340 0.049 0.000 0.210 33 L C 2.807 179.600 176.870 -0.128 0.000 1.092 33 L CA 2.069 56.900 54.840 -0.015 0.000 0.759 33 L CB -1.499 40.611 42.059 0.086 0.000 0.903 33 L HN 0.951 nan 8.230 nan 0.000 0.435 34 A N -0.987 121.757 122.820 -0.126 0.000 1.902 34 A HA -0.206 4.143 4.320 0.049 0.000 0.217 34 A C 1.985 179.432 177.584 -0.227 0.000 1.181 34 A CA 1.787 53.709 52.037 -0.191 0.000 0.623 34 A CB -0.623 18.311 19.000 -0.110 0.000 0.818 34 A HN 0.455 nan 8.150 nan 0.000 0.443 35 D N -0.082 120.220 120.400 -0.164 0.000 2.117 35 D HA -0.115 4.554 4.640 0.049 0.000 0.197 35 D C 2.120 178.298 176.300 -0.203 0.000 0.987 35 D CA 1.535 55.445 54.000 -0.149 0.000 0.829 35 D CB -0.488 40.255 40.800 -0.095 0.000 0.961 35 D HN 0.243 nan 8.370 nan 0.000 0.460 36 V N 1.150 120.913 119.914 -0.251 0.000 2.261 36 V HA -0.251 3.898 4.120 0.049 0.000 0.246 36 V C 2.521 178.341 176.094 -0.455 0.000 1.047 36 V CA 1.978 64.081 62.300 -0.329 0.000 1.015 36 V CB -0.591 30.980 31.823 -0.419 0.000 0.642 36 V HN 0.213 nan 8.190 nan 0.000 0.446 37 E N 0.434 120.116 120.200 -0.863 0.000 2.070 37 E HA -0.297 4.082 4.350 0.049 0.000 0.197 37 E C 2.182 178.494 176.600 -0.481 0.000 1.004 37 E CA 1.768 57.483 56.400 -1.143 0.000 0.805 37 E CB -0.325 28.581 29.700 -1.323 0.000 0.744 37 E HN 0.559 nan 8.360 nan 0.000 0.451 38 A N 0.830 123.453 122.820 -0.327 0.000 1.933 38 A HA -0.152 4.197 4.320 0.049 0.000 0.218 38 A C 2.222 179.729 177.584 -0.128 0.000 1.175 38 A CA 1.194 53.119 52.037 -0.186 0.000 0.628 38 A CB -0.642 18.270 19.000 -0.146 0.000 0.814 38 A HN 0.347 nan 8.150 nan 0.000 0.444 39 L N -0.879 120.266 121.223 -0.130 0.000 2.042 39 L HA -0.287 4.082 4.340 0.049 0.000 0.210 39 L C 2.721 179.571 176.870 -0.033 0.000 1.076 39 L CA 1.541 56.338 54.840 -0.072 0.000 0.749 39 L CB -0.681 41.335 42.059 -0.073 0.000 0.893 39 L HN 0.511 nan 8.230 nan 0.000 0.432 40 C N -1.404 117.872 119.300 -0.040 0.000 2.466 40 C HA -0.091 4.398 4.460 0.049 0.000 0.278 40 C C 2.807 177.815 174.990 0.031 0.000 1.288 40 C CA 0.195 59.236 59.018 0.038 0.000 1.722 40 C CB -0.393 27.410 27.740 0.105 0.000 2.017 40 C HN 0.330 nan 8.230 nan 0.000 0.488 41 V N 1.529 121.430 119.914 -0.021 0.000 2.287 41 V HA -0.264 3.885 4.120 0.049 0.000 0.248 41 V C 2.550 178.648 176.094 0.006 0.000 1.053 41 V CA 2.328 64.621 62.300 -0.011 0.000 1.027 41 V CB -0.692 31.102 31.823 -0.048 0.000 0.646 41 V HN 0.611 nan 8.190 nan 0.000 0.447 42 K N 0.328 120.726 120.400 -0.004 0.000 2.057 42 K HA -0.158 4.191 4.320 0.049 0.000 0.207 42 K C 2.159 178.780 176.600 0.034 0.000 1.049 42 K CA 1.607 57.897 56.287 0.005 0.000 0.931 42 K CB -0.347 32.148 32.500 -0.009 0.000 0.714 42 K HN 0.399 nan 8.250 nan 0.000 0.440 43 A N 1.007 123.862 122.820 0.058 0.000 1.933 43 A HA -0.057 4.292 4.320 0.049 0.000 0.218 43 A C 2.324 180.011 177.584 0.172 0.000 1.175 43 A CA 1.763 53.868 52.037 0.114 0.000 0.628 43 A CB -0.746 18.330 19.000 0.126 0.000 0.814 43 A HN 0.507 nan 8.150 nan 0.000 0.444 44 A N -0.202 122.697 122.820 0.131 0.000 1.898 44 A HA 0.235 4.584 4.320 0.049 0.000 0.216 44 A C 2.474 180.133 177.584 0.125 0.000 1.181 44 A CA 1.820 53.941 52.037 0.140 0.000 0.620 44 A CB -0.937 18.119 19.000 0.093 0.000 0.819 44 A HN 1.019 nan 8.150 nan 0.000 0.442 45 A N -0.042 122.821 122.820 0.072 0.000 1.972 45 A HA 0.179 4.528 4.320 0.049 0.000 0.219 45 A C 2.404 179.997 177.584 0.015 0.000 1.169 45 A CA 1.825 53.886 52.037 0.038 0.000 0.635 45 A CB -0.901 18.108 19.000 0.016 0.000 0.810 45 A HN 1.085 nan 8.150 nan 0.000 0.446 46 A N -1.463 121.352 122.820 -0.008 0.000 2.076 46 A HA -0.168 4.181 4.320 0.049 0.000 0.220 46 A C 1.690 179.121 177.584 -0.256 0.000 1.160 46 A CA 1.378 53.341 52.037 -0.124 0.000 0.653 46 A CB -0.709 18.209 19.000 -0.137 0.000 0.801 46 A HN 0.693 nan 8.150 nan 0.000 0.455 47 H N -1.621 117.461 119.070 0.021 0.000 2.542 47 H HA 0.283 4.870 4.556 0.052 0.000 0.283 47 H C 1.437 176.775 175.328 0.016 0.000 1.059 47 H CA 0.438 56.498 56.048 0.020 0.000 1.162 47 H CB 0.156 29.934 29.762 0.027 0.000 1.539 47 H HN 0.605 nan 8.280 nan 0.000 0.543 48 G N 1.075 109.925 108.800 0.083 0.000 2.147 48 G HA2 -0.225 3.764 3.960 0.049 0.000 0.244 48 G HA3 -0.225 3.764 3.960 0.049 0.000 0.244 48 G C 0.579 175.515 174.900 0.059 0.000 1.005 48 G CA 0.282 45.414 45.100 0.054 0.000 0.713 48 G HN 0.702 nan 8.290 nan 0.000 0.515 49 G N -1.489 107.358 108.800 0.079 0.000 2.932 49 G HA2 1.009 4.998 3.960 0.049 0.000 0.283 49 G HA3 1.009 4.998 3.960 0.049 0.000 0.283 49 G C -0.164 174.765 174.900 0.049 0.000 1.336 49 G CA 0.494 45.630 45.100 0.060 0.000 1.056 49 G HN 1.447 nan 8.290 nan 0.000 0.522 50 T N -2.946 111.631 114.554 0.040 0.000 2.883 50 T HA 0.693 5.073 4.350 0.049 0.000 0.301 50 T C -0.400 174.331 174.700 0.051 0.000 1.158 50 T CA -0.309 61.811 62.100 0.034 0.000 1.007 50 T CB 1.299 70.175 68.868 0.014 0.000 1.186 50 T HN 1.536 nan 8.240 nan 0.000 0.499 51 V N -1.271 118.680 119.914 0.061 0.000 3.019 51 V HA 0.878 5.027 4.120 0.049 0.000 0.317 51 V C -1.355 174.800 176.094 0.102 0.000 1.094 51 V CA -0.802 61.557 62.300 0.099 0.000 1.000 51 V CB 1.958 33.861 31.823 0.133 0.000 1.060 51 V HN 1.037 nan 8.190 nan 0.000 0.443 52 D N 1.671 122.149 120.400 0.131 0.000 2.375 52 D HA 0.325 4.994 4.640 0.049 0.000 0.259 52 D C -1.556 174.784 176.300 0.066 0.000 1.235 52 D CA -0.222 53.840 54.000 0.103 0.000 0.924 52 D CB 0.959 41.864 40.800 0.176 0.000 1.143 52 D HN 0.558 nan 8.370 nan 0.000 0.529 53 F N 3.771 123.678 119.950 -0.071 0.000 2.405 53 F HA 0.504 5.060 4.527 0.048 0.000 0.355 53 F C 0.060 175.785 175.800 -0.126 0.000 1.121 53 F CA -0.271 57.683 58.000 -0.077 0.000 1.112 53 F CB 0.512 39.477 39.000 -0.058 0.000 1.126 53 F HN 0.126 nan 8.300 nan 0.000 0.481 54 R N 4.228 124.506 120.500 -0.371 0.000 2.774 54 R HA 0.422 4.791 4.340 0.049 0.000 0.272 54 R C -1.562 174.649 176.300 -0.148 0.000 1.000 54 R CA -1.193 54.730 56.100 -0.294 0.000 0.906 54 R CB 2.388 32.261 30.300 -0.711 0.000 1.227 54 R HN 0.498 nan 8.270 nan 0.000 0.468 55 Q N 1.341 121.213 119.800 0.120 0.000 2.389 55 Q HA 0.539 4.908 4.340 0.049 0.000 0.277 55 Q C -1.737 174.466 176.000 0.338 0.000 1.082 55 Q CA -0.327 55.593 55.803 0.194 0.000 0.810 55 Q CB 2.805 31.601 28.738 0.097 0.000 1.374 55 Q HN 0.629 nan 8.270 nan 0.000 0.422 56 S N 2.204 118.024 115.700 0.200 0.000 2.537 56 S HA 0.426 4.925 4.470 0.049 0.000 0.271 56 S C -0.590 173.991 174.600 -0.031 0.000 1.148 56 S CA -0.468 57.776 58.200 0.073 0.000 0.868 56 S CB 0.986 64.114 63.200 -0.120 0.000 1.115 56 S HN 0.691 nan 8.310 nan 0.000 0.461 57 N N 1.532 120.139 118.700 -0.155 0.000 2.373 57 N HA 0.099 4.868 4.740 0.049 0.000 0.181 57 N C -0.509 174.844 175.510 -0.260 0.000 1.082 57 N CA 0.476 53.362 53.050 -0.272 0.000 0.885 57 N CB -0.021 38.249 38.487 -0.363 0.000 0.977 57 N HN 0.591 nan 8.380 nan 0.000 0.462 58 H N 0.689 119.786 119.070 0.045 0.000 2.519 58 H HA 0.100 4.685 4.556 0.049 0.000 0.316 58 H C 0.924 176.203 175.328 -0.082 0.000 1.065 58 H CA -0.171 55.874 56.048 -0.005 0.000 1.264 58 H CB 1.918 31.604 29.762 -0.127 0.000 1.413 58 H HN 0.216 nan 8.280 nan 0.000 0.465 59 E N 3.197 123.312 120.200 -0.143 0.000 2.085 59 E HA -0.149 4.231 4.350 0.049 0.000 0.194 59 E C 1.974 178.387 176.600 -0.311 0.000 0.994 59 E CA 1.297 57.397 56.400 -0.499 0.000 0.801 59 E CB -0.082 29.128 29.700 -0.817 0.000 0.743 59 E HN 0.898 nan 8.360 nan 0.000 0.453 60 G N 0.633 109.297 108.800 -0.227 0.000 2.422 60 G HA2 -0.317 3.672 3.960 0.049 0.000 0.218 60 G HA3 -0.317 3.672 3.960 0.049 0.000 0.218 60 G C 1.418 176.139 174.900 -0.299 0.000 1.146 60 G CA 0.858 45.823 45.100 -0.225 0.000 0.769 60 G HN 0.393 nan 8.290 nan 0.000 0.547 61 E N -0.013 119.984 120.200 -0.338 0.000 2.047 61 E HA -0.066 4.313 4.350 0.049 0.000 0.191 61 E C 2.518 178.626 176.600 -0.820 0.000 0.987 61 E CA 0.538 56.554 56.400 -0.640 0.000 0.799 61 E CB -0.195 29.080 29.700 -0.707 0.000 0.752 61 E HN 0.443 nan 8.360 nan 0.000 0.449 62 L N 0.255 121.160 121.223 -0.531 0.000 2.042 62 L HA -0.221 4.148 4.340 0.049 0.000 0.210 62 L C 2.534 179.260 176.870 -0.240 0.000 1.076 62 L CA 0.859 55.519 54.840 -0.299 0.000 0.749 62 L CB -0.444 41.543 42.059 -0.121 0.000 0.893 62 L HN 0.106 nan 8.230 nan 0.000 0.432 63 V N -0.319 119.412 119.914 -0.305 0.000 2.332 63 V HA -0.309 3.840 4.120 0.049 0.000 0.248 63 V C 2.128 177.886 176.094 -0.560 0.000 1.055 63 V CA 1.973 64.045 62.300 -0.379 0.000 1.038 63 V CB -0.493 31.122 31.823 -0.347 0.000 0.651 63 V HN 0.443 nan 8.190 nan 0.000 0.450 64 D N -1.234 118.912 120.400 -0.425 0.000 2.144 64 D HA -0.159 4.510 4.640 0.049 0.000 0.200 64 D C 1.932 178.227 176.300 -0.008 0.000 0.978 64 D CA 1.013 54.854 54.000 -0.265 0.000 0.833 64 D CB -0.192 40.490 40.800 -0.197 0.000 0.961 64 D HN 0.521 nan 8.370 nan 0.000 0.470 65 W N 0.862 122.074 121.300 -0.147 0.000 2.436 65 W HA 0.100 4.786 4.660 0.044 0.000 0.284 65 W C 2.234 178.674 176.519 -0.131 0.000 1.225 65 W CA -0.132 57.144 57.345 -0.117 0.000 1.271 65 W CB -1.004 28.391 29.460 -0.108 0.000 1.114 65 W HN 0.022 nan 8.180 nan 0.000 0.559 66 I N -0.794 119.819 120.570 0.072 0.000 2.252 66 I HA -0.308 3.891 4.170 0.049 0.000 0.245 66 I C 2.246 178.427 176.117 0.106 0.000 1.102 66 I CA 1.508 62.826 61.300 0.030 0.000 1.385 66 I CB -0.662 37.333 38.000 -0.008 0.000 1.064 66 I HN 0.030 nan 8.210 nan 0.000 0.414 67 H N -0.261 118.838 119.070 0.047 0.000 2.387 67 H HA -0.201 4.384 4.556 0.048 0.000 0.299 67 H C 2.192 177.553 175.328 0.056 0.000 1.090 67 H CA 1.243 57.316 56.048 0.041 0.000 1.332 67 H CB 0.070 29.852 29.762 0.033 0.000 1.386 67 H HN 0.404 nan 8.280 nan 0.000 0.516 68 E N 1.180 121.492 120.200 0.186 0.000 2.047 68 E HA -0.172 4.207 4.350 0.049 0.000 0.191 68 E C 2.454 179.132 176.600 0.129 0.000 0.987 68 E CA 0.822 57.308 56.400 0.143 0.000 0.799 68 E CB -0.064 29.715 29.700 0.131 0.000 0.752 68 E HN 0.442 nan 8.360 nan 0.000 0.449 69 A N 1.736 124.562 122.820 0.010 0.000 1.940 69 A HA -0.232 4.117 4.320 0.049 0.000 0.219 69 A C 2.214 179.873 177.584 0.125 0.000 1.176 69 A CA 1.666 53.694 52.037 -0.015 0.000 0.631 69 A CB -0.697 18.211 19.000 -0.153 0.000 0.814 69 A HN 0.309 nan 8.150 nan 0.000 0.446 70 R N -0.386 120.175 120.500 0.101 0.000 2.117 70 R HA -0.123 4.246 4.340 0.049 0.000 0.243 70 R C 1.591 177.943 176.300 0.087 0.000 1.143 70 R CA 1.949 58.103 56.100 0.089 0.000 0.968 70 R CB -0.307 30.046 30.300 0.089 0.000 0.863 70 R HN 0.540 nan 8.270 nan 0.000 0.444 71 L N -0.533 120.753 121.223 0.105 0.000 2.463 71 L HA 0.110 4.479 4.340 0.049 0.000 0.219 71 L C 1.264 178.190 176.870 0.094 0.000 1.088 71 L CA 0.310 55.201 54.840 0.085 0.000 0.849 71 L CB 0.045 42.150 42.059 0.077 0.000 1.012 71 L HN 0.189 nan 8.230 nan 0.000 0.468 72 N N -1.942 116.859 118.700 0.167 0.000 2.181 72 N HA 0.107 4.876 4.740 0.049 0.000 0.207 72 N C -0.221 175.258 175.510 -0.051 0.000 1.182 72 N CA 0.107 53.213 53.050 0.094 0.000 0.893 72 N CB 0.904 39.472 38.487 0.135 0.000 1.032 72 N HN 0.284 nan 8.380 nan 0.000 0.513 73 H N -0.846 118.232 119.070 0.013 0.000 2.731 73 H HA 0.238 4.824 4.556 0.049 0.000 0.368 73 H C 1.051 176.386 175.328 0.012 0.000 1.168 73 H CA -0.948 55.106 56.048 0.010 0.000 1.181 73 H CB 1.477 31.244 29.762 0.007 0.000 1.743 73 H HN 0.055 nan 8.280 nan 0.000 0.547 74 C N -0.369 118.995 119.300 0.107 0.000 2.618 74 C HA 0.706 5.195 4.460 0.049 0.000 0.264 74 C C 1.002 176.029 174.990 0.063 0.000 1.334 74 C CA 0.467 59.522 59.018 0.062 0.000 1.731 74 C CB -1.208 26.552 27.740 0.033 0.000 1.852 74 C HN 0.920 nan 8.230 nan 0.000 0.566 75 G N -0.229 108.621 108.800 0.083 0.000 2.320 75 G HA2 0.516 4.506 3.960 0.049 0.000 0.296 75 G HA3 0.516 4.506 3.960 0.049 0.000 0.296 75 G C -2.006 172.924 174.900 0.050 0.000 1.306 75 G CA -0.668 44.465 45.100 0.055 0.000 0.836 75 G HN 0.264 nan 8.290 nan 0.000 0.517 76 I N 0.206 120.790 120.570 0.024 0.000 2.534 76 I HA 0.458 4.657 4.170 0.049 0.000 0.288 76 I C -0.596 175.520 176.117 -0.002 0.000 1.077 76 I CA -1.055 60.247 61.300 0.005 0.000 1.051 76 I CB 2.392 40.387 38.000 -0.008 0.000 1.234 76 I HN 0.262 nan 8.210 nan 0.000 0.425 77 V N 7.142 127.056 119.914 -0.001 0.000 2.370 77 V HA 0.505 4.654 4.120 0.049 0.000 0.283 77 V C -0.306 175.764 176.094 -0.041 0.000 1.023 77 V CA -0.532 61.760 62.300 -0.013 0.000 0.857 77 V CB 1.996 33.840 31.823 0.034 0.000 0.985 77 V HN 0.529 nan 8.190 nan 0.000 0.443 78 I N 4.406 124.926 120.570 -0.084 0.000 2.533 78 I HA 0.525 4.724 4.170 0.049 0.000 0.290 78 I C -0.854 175.160 176.117 -0.172 0.000 1.056 78 I CA -0.484 60.761 61.300 -0.091 0.000 1.057 78 I CB 1.985 39.951 38.000 -0.057 0.000 1.240 78 I HN 0.602 nan 8.210 nan 0.000 0.423 79 N N 9.126 127.736 118.700 -0.149 0.000 2.609 79 N HA 0.436 5.205 4.740 0.049 0.000 0.234 79 N C -2.264 173.207 175.510 -0.065 0.000 1.001 79 N CA -2.449 50.499 53.050 -0.169 0.000 0.926 79 N CB 1.453 39.869 38.487 -0.119 0.000 1.130 79 N HN 0.314 nan 8.380 nan 0.000 0.510 80 P HA 0.121 nan 4.420 nan 0.000 0.241 80 P C 0.453 177.760 177.300 0.011 0.000 1.191 80 P CA 0.486 63.596 63.100 0.017 0.000 0.771 80 P CB 0.181 31.901 31.700 0.034 0.000 0.929 81 A N 0.729 123.555 122.820 0.011 0.000 5.695 81 A HA -0.281 4.068 4.320 0.049 0.000 0.297 81 A C 1.992 179.549 177.584 -0.046 0.000 1.947 81 A CA 1.606 53.639 52.037 -0.006 0.000 0.717 81 A CB -2.144 16.804 19.000 -0.086 0.000 1.252 81 A HN 0.291 nan 8.150 nan 0.000 0.378 82 A N -2.370 120.398 122.820 -0.087 0.000 1.986 82 A HA -0.047 4.302 4.320 0.049 0.000 0.220 82 A C 1.808 179.404 177.584 0.019 0.000 1.171 82 A CA 2.401 54.443 52.037 0.009 0.000 0.640 82 A CB -0.839 18.135 19.000 -0.043 0.000 0.811 82 A HN 1.045 nan 8.150 nan 0.000 0.451 83 Y N 0.250 120.550 120.300 0.001 0.000 2.616 83 Y HA -0.104 4.473 4.550 0.044 0.000 0.296 83 Y C 2.660 178.545 175.900 -0.026 0.000 1.154 83 Y CA 0.201 58.302 58.100 0.001 0.000 1.325 83 Y CB -0.081 38.368 38.460 -0.019 0.000 1.007 83 Y HN 0.308 nan 8.280 nan 0.000 0.542 84 S N -0.704 114.983 115.700 -0.021 0.000 2.383 84 S HA -0.196 4.303 4.470 0.049 0.000 0.229 84 S C 1.411 175.942 174.600 -0.114 0.000 1.030 84 S CA 1.286 59.406 58.200 -0.135 0.000 1.002 84 S CB -0.288 62.722 63.200 -0.317 0.000 0.829 84 S HN 0.585 nan 8.310 nan 0.000 0.467 85 H N 0.518 119.725 119.070 0.228 0.000 2.482 85 H HA 0.105 4.688 4.556 0.046 0.000 0.286 85 H C 2.444 178.020 175.328 0.414 0.000 1.017 85 H CA 1.710 57.912 56.048 0.257 0.000 1.322 85 H CB -0.433 29.473 29.762 0.239 0.000 1.426 85 H HN 0.615 nan 8.280 nan 0.000 0.546 86 T N -3.177 111.653 114.554 0.461 0.000 2.978 86 T HA 0.103 4.482 4.350 0.049 0.000 0.248 86 T C 1.110 175.924 174.700 0.191 0.000 1.018 86 T CA -0.099 62.227 62.100 0.376 0.000 1.026 86 T CB -0.014 69.022 68.868 0.279 0.000 1.032 86 T HN 0.031 nan 8.240 nan 0.000 0.485 87 S N 1.527 117.314 115.700 0.146 0.000 2.473 87 S HA 0.413 4.912 4.470 0.049 0.000 0.312 87 S C 1.157 175.629 174.600 -0.212 0.000 1.087 87 S CA -0.626 57.526 58.200 -0.080 0.000 1.077 87 S CB 0.314 63.452 63.200 -0.103 0.000 1.065 87 S HN 0.267 nan 8.310 nan 0.000 0.510 88 V N 5.333 124.982 119.914 -0.440 0.000 2.626 88 V HA -0.133 4.017 4.120 0.049 0.000 0.252 88 V C 2.583 178.553 176.094 -0.207 0.000 1.067 88 V CA 2.057 64.091 62.300 -0.443 0.000 1.081 88 V CB -1.098 30.448 31.823 -0.461 0.000 0.686 88 V HN 0.889 nan 8.190 nan 0.000 0.468 89 A N -0.014 122.697 122.820 -0.181 0.000 1.898 89 A HA -0.105 4.244 4.320 0.049 0.000 0.216 89 A C 2.170 179.688 177.584 -0.110 0.000 1.181 89 A CA 1.571 53.528 52.037 -0.134 0.000 0.620 89 A CB -0.409 18.496 19.000 -0.158 0.000 0.819 89 A HN 0.491 nan 8.150 nan 0.000 0.442 90 I N -0.719 119.780 120.570 -0.119 0.000 2.353 90 I HA -0.179 4.020 4.170 0.049 0.000 0.248 90 I C 2.386 178.486 176.117 -0.028 0.000 1.119 90 I CA 0.812 62.065 61.300 -0.079 0.000 1.417 90 I CB -0.224 37.735 38.000 -0.069 0.000 1.078 90 I HN 0.403 nan 8.210 nan 0.000 0.421 91 L N 1.062 122.278 121.223 -0.012 0.000 1.990 91 L HA -0.301 4.068 4.340 0.049 0.000 0.213 91 L C 1.981 178.862 176.870 0.018 0.000 1.072 91 L CA 2.140 56.995 54.840 0.025 0.000 0.755 91 L CB -0.879 41.214 42.059 0.057 0.000 0.889 91 L HN 0.189 nan 8.230 nan 0.000 0.432 92 D N -0.341 120.058 120.400 -0.002 0.000 2.144 92 D HA -0.138 4.531 4.640 0.049 0.000 0.199 92 D C 2.190 178.515 176.300 0.042 0.000 0.984 92 D CA 1.479 55.486 54.000 0.012 0.000 0.834 92 D CB -0.202 40.594 40.800 -0.007 0.000 0.955 92 D HN 0.539 nan 8.370 nan 0.000 0.465 93 A N 0.849 123.697 122.820 0.047 0.000 1.865 93 A HA -0.171 4.179 4.320 0.049 0.000 0.217 93 A C 2.417 180.054 177.584 0.089 0.000 1.191 93 A CA 1.128 53.227 52.037 0.104 0.000 0.623 93 A CB -0.917 18.083 19.000 0.000 0.000 0.826 93 A HN 0.245 nan 8.150 nan 0.000 0.444 94 L N -0.598 120.653 121.223 0.047 0.000 2.127 94 L HA -0.227 4.142 4.340 0.049 0.000 0.211 94 L C 2.141 179.036 176.870 0.042 0.000 1.089 94 L CA 1.660 56.525 54.840 0.041 0.000 0.757 94 L CB -0.662 41.413 42.059 0.028 0.000 0.899 94 L HN 0.503 nan 8.230 nan 0.000 0.434 95 N N -1.008 117.716 118.700 0.040 0.000 2.459 95 N HA -0.134 4.635 4.740 0.049 0.000 0.181 95 N C 1.671 177.200 175.510 0.031 0.000 1.046 95 N CA 1.224 54.294 53.050 0.034 0.000 0.904 95 N CB 0.085 38.590 38.487 0.031 0.000 0.964 95 N HN 0.439 nan 8.380 nan 0.000 0.444 96 T N -2.469 112.108 114.554 0.039 0.000 3.055 96 T HA 0.026 4.405 4.350 0.049 0.000 0.265 96 T C 0.962 175.676 174.700 0.024 0.000 1.111 96 T CA 0.214 62.327 62.100 0.022 0.000 1.118 96 T CB -0.422 68.451 68.868 0.008 0.000 0.909 96 T HN 0.083 nan 8.240 nan 0.000 0.501 97 C N 3.626 122.949 119.300 0.038 0.000 2.484 97 C HA 0.347 4.836 4.460 0.049 0.000 0.494 97 C C 0.510 175.517 174.990 0.028 0.000 1.052 97 C CA -1.584 57.457 59.018 0.038 0.000 1.307 97 C CB -2.220 25.547 27.740 0.046 0.000 1.464 97 C HN 0.478 nan 8.230 nan 0.000 0.564 98 D N 1.249 121.662 120.400 0.022 0.000 2.536 98 D HA 0.265 4.934 4.640 0.049 0.000 0.260 98 D C 1.439 177.750 176.300 0.019 0.000 1.270 98 D CA 2.109 56.120 54.000 0.018 0.000 0.934 98 D CB 0.037 40.844 40.800 0.013 0.000 1.129 98 D HN 0.856 nan 8.370 nan 0.000 0.533 99 G N 3.027 111.838 108.800 0.018 0.000 2.234 99 G HA2 -0.311 3.678 3.960 0.049 0.000 0.260 99 G HA3 -0.311 3.678 3.960 0.049 0.000 0.260 99 G C 0.408 175.320 174.900 0.019 0.000 0.987 99 G CA 0.303 45.414 45.100 0.017 0.000 0.625 99 G HN 0.619 nan 8.290 nan 0.000 0.532 100 L N 3.093 124.330 121.223 0.024 0.000 2.455 100 L HA 0.535 4.904 4.340 0.049 0.000 0.272 100 L C -1.676 175.207 176.870 0.022 0.000 1.174 100 L CA -1.538 53.319 54.840 0.027 0.000 0.869 100 L CB 0.245 42.325 42.059 0.036 0.000 1.130 100 L HN -0.016 nan 8.230 nan 0.000 0.474 101 P HA 0.179 nan 4.420 nan 0.000 0.271 101 P C -1.313 175.995 177.300 0.013 0.000 1.220 101 P CA -0.031 63.078 63.100 0.014 0.000 0.768 101 P CB 0.899 32.605 31.700 0.011 0.000 0.848 102 V N 4.561 124.479 119.914 0.007 0.000 2.638 102 V HA 0.355 4.504 4.120 0.049 0.000 0.306 102 V C -0.277 175.812 176.094 -0.008 0.000 1.052 102 V CA -0.632 61.669 62.300 0.001 0.000 0.885 102 V CB 2.550 34.375 31.823 0.003 0.000 0.999 102 V HN 0.181 nan 8.190 nan 0.000 0.424 103 V N 3.781 123.684 119.914 -0.019 0.000 2.483 103 V HA 0.440 4.589 4.120 0.049 0.000 0.297 103 V C -0.131 175.919 176.094 -0.074 0.000 1.027 103 V CA -0.619 61.661 62.300 -0.032 0.000 0.855 103 V CB 1.819 33.633 31.823 -0.017 0.000 0.995 103 V HN 0.952 nan 8.190 nan 0.000 0.424 104 E N 3.757 123.898 120.200 -0.098 0.000 2.227 104 E HA 0.608 4.987 4.350 0.049 0.000 0.282 104 E C -1.480 174.956 176.600 -0.273 0.000 1.015 104 E CA -0.364 55.924 56.400 -0.187 0.000 0.823 104 E CB 1.712 31.317 29.700 -0.159 0.000 1.081 104 E HN 0.494 nan 8.360 nan 0.000 0.396 105 V N 5.306 124.971 119.914 -0.414 0.000 2.588 105 V HA 0.317 4.466 4.120 0.049 0.000 0.304 105 V C -0.691 175.060 176.094 -0.571 0.000 1.042 105 V CA -0.860 61.173 62.300 -0.446 0.000 0.877 105 V CB 1.746 33.210 31.823 -0.599 0.000 0.996 105 V HN 0.698 nan 8.190 nan 0.000 0.425 106 H N 4.335 123.343 119.070 -0.103 0.000 2.529 106 H HA 0.505 5.077 4.556 0.026 0.000 0.348 106 H C 0.716 176.049 175.328 0.007 0.000 1.079 106 H CA -0.553 55.475 56.048 -0.033 0.000 1.198 106 H CB 2.599 32.362 29.762 0.002 0.000 1.521 106 H HN 0.492 nan 8.280 nan 0.000 0.514 107 I N 1.174 121.858 120.570 0.191 0.000 2.202 107 I HA -0.185 4.014 4.170 0.049 0.000 0.242 107 I C 1.345 177.570 176.117 0.180 0.000 1.091 107 I CA 0.973 62.400 61.300 0.212 0.000 1.368 107 I CB 0.055 38.252 38.000 0.328 0.000 1.058 107 I HN 0.418 nan 8.210 nan 0.000 0.410 108 S N 0.877 116.692 115.700 0.193 0.000 2.652 108 S HA 0.154 4.653 4.470 0.049 0.000 0.270 108 S C 0.156 174.777 174.600 0.036 0.000 1.243 108 S CA -0.735 57.493 58.200 0.047 0.000 0.999 108 S CB 1.166 64.315 63.200 -0.085 0.000 0.973 108 S HN 0.214 nan 8.310 nan 0.000 0.544 109 N N 1.507 120.203 118.700 -0.008 0.000 2.605 109 N HA 0.099 4.868 4.740 0.049 0.000 0.258 109 N C 1.230 176.678 175.510 -0.105 0.000 1.156 109 N CA -0.704 52.342 53.050 -0.007 0.000 1.008 109 N CB -0.608 37.896 38.487 0.028 0.000 1.354 109 N HN 0.775 nan 8.380 nan 0.000 0.509 110 I N 0.384 120.815 120.570 -0.232 0.000 2.236 110 I HA -0.294 3.905 4.170 0.049 0.000 0.249 110 I C 1.181 177.080 176.117 -0.363 0.000 1.102 110 I CA 1.341 62.435 61.300 -0.344 0.000 1.365 110 I CB -0.452 37.269 38.000 -0.465 0.000 1.051 110 I HN 0.367 nan 8.210 nan 0.000 0.420 111 H N 1.419 120.409 119.070 -0.133 0.000 2.518 111 H HA -0.081 4.483 4.556 0.013 0.000 0.289 111 H C 1.554 176.731 175.328 -0.252 0.000 1.051 111 H CA 1.394 57.252 56.048 -0.316 0.000 1.280 111 H CB -0.327 29.286 29.762 -0.248 0.000 1.380 111 H HN 0.683 nan 8.280 nan 0.000 0.566 112 Q N 0.316 120.090 119.800 -0.043 0.000 2.319 112 Q HA 0.125 4.494 4.340 0.049 0.000 0.202 112 Q C 0.768 176.765 176.000 -0.004 0.000 0.896 112 Q CA -0.046 55.746 55.803 -0.018 0.000 0.942 112 Q CB 0.852 29.575 28.738 -0.025 0.000 1.083 112 Q HN 0.376 nan 8.270 nan 0.000 0.510 113 R N 0.408 120.905 120.500 -0.005 0.000 2.748 113 R HA 0.277 4.646 4.340 0.049 0.000 0.220 113 R C -0.250 175.970 176.300 -0.134 0.000 1.404 113 R CA -0.877 55.169 56.100 -0.090 0.000 1.039 113 R CB 0.372 30.570 30.300 -0.170 0.000 1.904 113 R HN -0.030 nan 8.270 nan 0.000 0.529 114 E N 1.484 121.466 120.200 -0.363 0.000 2.437 114 E HA -0.035 4.344 4.350 0.049 0.000 0.263 114 E C -1.860 174.268 176.600 -0.787 0.000 1.030 114 E CA -0.722 55.368 56.400 -0.517 0.000 0.934 114 E CB 0.110 29.368 29.700 -0.736 0.000 0.943 114 E HN 0.254 nan 8.360 nan 0.000 0.444 115 P HA -0.169 nan 4.420 nan 0.000 0.218 115 P C 0.742 177.658 177.300 -0.640 0.000 1.148 115 P CA 1.043 63.579 63.100 -0.940 0.000 0.822 115 P CB -0.016 31.461 31.700 -0.372 0.000 0.784 116 F N -0.650 119.086 119.950 -0.357 0.000 2.365 116 F HA -0.003 4.554 4.527 0.050 0.000 0.300 116 F C 1.688 177.248 175.800 -0.401 0.000 1.090 116 F CA 0.749 58.592 58.000 -0.261 0.000 1.408 116 F CB -1.286 37.605 39.000 -0.182 0.000 1.060 116 F HN -0.226 nan 8.300 nan 0.000 0.534 117 R N -0.172 119.809 120.500 -0.865 0.000 2.299 117 R HA 0.048 4.418 4.340 0.049 0.000 0.197 117 R C 1.487 177.609 176.300 -0.296 0.000 0.971 117 R CA 0.779 56.347 56.100 -0.888 0.000 1.030 117 R CB -0.754 29.094 30.300 -0.753 0.000 0.932 117 R HN 0.550 nan 8.270 nan 0.000 0.477 118 H N -1.050 117.885 119.070 -0.224 0.000 2.495 118 H HA -0.020 4.566 4.556 0.051 0.000 0.287 118 H C 0.593 175.951 175.328 0.050 0.000 1.033 118 H CA 0.291 56.291 56.048 -0.081 0.000 1.307 118 H CB 0.200 29.963 29.762 0.003 0.000 1.401 118 H HN 0.134 nan 8.280 nan 0.000 0.555 119 H N 0.577 119.714 119.070 0.111 0.000 2.466 119 H HA 0.293 4.886 4.556 0.063 0.000 0.338 119 H C -1.035 174.363 175.328 0.117 0.000 1.091 119 H CA -0.388 55.702 56.048 0.070 0.000 1.207 119 H CB 1.899 31.644 29.762 -0.028 0.000 1.466 119 H HN 0.027 nan 8.280 nan 0.000 0.493 120 S N 4.446 119.797 115.700 -0.582 0.000 2.478 120 S HA 0.186 4.685 4.470 0.049 0.000 0.312 120 S C 0.336 174.512 174.600 -0.707 0.000 1.094 120 S CA -0.623 57.301 58.200 -0.461 0.000 1.081 120 S CB 0.566 63.697 63.200 -0.115 0.000 1.007 120 S HN 0.641 nan 8.310 nan 0.000 0.475 121 Y N 3.302 123.426 120.300 -0.293 0.000 2.224 121 Y HA -0.124 4.456 4.550 0.050 0.000 0.289 121 Y C 2.385 178.257 175.900 -0.047 0.000 1.146 121 Y CA 1.486 59.551 58.100 -0.059 0.000 1.182 121 Y CB -0.137 38.366 38.460 0.072 0.000 0.983 121 Y HN 0.597 nan 8.280 nan 0.000 0.524 122 V N -0.197 119.774 119.914 0.097 0.000 2.490 122 V HA -0.322 3.827 4.120 0.049 0.000 0.250 122 V C 2.206 178.316 176.094 0.025 0.000 1.061 122 V CA 2.037 64.369 62.300 0.054 0.000 1.064 122 V CB -0.996 30.842 31.823 0.026 0.000 0.670 122 V HN 0.543 nan 8.190 nan 0.000 0.461 123 S N 0.673 116.372 115.700 -0.001 0.000 2.419 123 S HA -0.268 4.231 4.470 0.049 0.000 0.235 123 S C 1.763 176.375 174.600 0.019 0.000 1.019 123 S CA 1.263 59.467 58.200 0.007 0.000 0.982 123 S CB -0.462 62.743 63.200 0.007 0.000 0.789 123 S HN 0.750 nan 8.310 nan 0.000 0.490 124 Q N 0.929 120.749 119.800 0.032 0.000 2.369 124 Q HA 0.061 4.430 4.340 0.049 0.000 0.206 124 Q C 2.027 178.057 176.000 0.050 0.000 0.963 124 Q CA 1.195 57.031 55.803 0.055 0.000 0.894 124 Q CB -0.336 28.457 28.738 0.091 0.000 0.965 124 Q HN 0.645 nan 8.270 nan 0.000 0.475 125 R N 1.056 121.583 120.500 0.046 0.000 2.221 125 R HA 0.277 4.646 4.340 0.049 0.000 0.195 125 R C 0.305 176.619 176.300 0.024 0.000 0.956 125 R CA 0.752 56.874 56.100 0.037 0.000 1.064 125 R CB -0.149 30.174 30.300 0.039 0.000 1.049 125 R HN 0.100 nan 8.270 nan 0.000 0.534 126 A N 1.263 124.094 122.820 0.017 0.000 2.520 126 A HA 0.051 4.400 4.320 0.049 0.000 0.235 126 A C 0.211 177.800 177.584 0.008 0.000 1.065 126 A CA 0.322 52.363 52.037 0.006 0.000 0.764 126 A CB 0.134 19.130 19.000 -0.007 0.000 1.002 126 A HN 0.496 nan 8.150 nan 0.000 0.502 127 D N 1.419 121.822 120.400 0.005 0.000 2.117 127 D HA 0.026 4.695 4.640 0.049 0.000 0.198 127 D C 0.981 177.284 176.300 0.004 0.000 0.982 127 D CA 1.913 55.917 54.000 0.006 0.000 0.828 127 D CB 0.113 40.915 40.800 0.004 0.000 0.967 127 D HN 0.674 nan 8.370 nan 0.000 0.464 128 G N -0.367 108.433 108.800 0.001 0.000 2.619 128 G HA2 0.514 4.503 3.960 0.049 0.000 0.296 128 G HA3 0.514 4.503 3.960 0.049 0.000 0.296 128 G C -1.393 173.506 174.900 -0.001 0.000 1.334 128 G CA -0.357 44.745 45.100 0.002 0.000 0.934 128 G HN -0.034 nan 8.290 nan 0.000 0.476 129 V N 0.466 120.387 119.914 0.011 0.000 2.686 129 V HA 0.549 4.698 4.120 0.049 0.000 0.306 129 V C -0.590 175.529 176.094 0.041 0.000 1.065 129 V CA -0.689 61.620 62.300 0.015 0.000 0.894 129 V CB 1.829 33.684 31.823 0.053 0.000 1.004 129 V HN 0.627 nan 8.190 nan 0.000 0.424 130 V N 3.538 123.470 119.914 0.029 0.000 2.448 130 V HA 0.917 5.066 4.120 0.049 0.000 0.295 130 V C 0.169 176.319 176.094 0.094 0.000 1.025 130 V CA -0.325 62.021 62.300 0.078 0.000 0.859 130 V CB 1.622 33.508 31.823 0.104 0.000 0.988 130 V HN 1.055 nan 8.190 nan 0.000 0.431 131 A N 3.021 125.931 122.820 0.149 0.000 2.414 131 A HA 0.807 5.156 4.320 0.049 0.000 0.306 131 A C 0.791 178.460 177.584 0.142 0.000 1.054 131 A CA -0.045 52.099 52.037 0.177 0.000 0.724 131 A CB 1.608 20.745 19.000 0.229 0.000 1.267 131 A HN 2.048 nan 8.150 nan 0.000 0.418 132 G N -0.354 108.518 108.800 0.120 0.000 2.153 132 G HA2 -0.261 3.729 3.960 0.049 0.000 0.252 132 G HA3 -0.261 3.729 3.960 0.049 0.000 0.252 132 G C 0.647 175.604 174.900 0.095 0.000 0.994 132 G CA 0.551 45.706 45.100 0.092 0.000 0.698 132 G HN 1.260 nan 8.290 nan 0.000 0.521 133 C N 0.978 120.342 119.300 0.107 0.000 2.688 133 C HA 0.609 5.099 4.460 0.049 0.000 0.297 133 C C 2.093 177.108 174.990 0.043 0.000 1.308 133 C CA 0.231 59.313 59.018 0.106 0.000 1.726 133 C CB -1.403 26.459 27.740 0.203 0.000 1.982 133 C HN 1.875 nan 8.230 nan 0.000 0.604 134 G N 1.510 110.349 108.800 0.064 0.000 2.575 134 G HA2 -0.284 3.705 3.960 0.049 0.000 0.267 134 G HA3 -0.284 3.705 3.960 0.049 0.000 0.267 134 G C 0.833 175.795 174.900 0.105 0.000 1.264 134 G CA 0.689 45.836 45.100 0.079 0.000 0.935 134 G HN 1.041 nan 8.290 nan 0.000 0.568 135 V N -1.569 118.413 119.914 0.114 0.000 3.141 135 V HA 0.050 4.199 4.120 0.049 0.000 0.265 135 V C 2.339 178.486 176.094 0.089 0.000 1.126 135 V CA 2.858 65.264 62.300 0.177 0.000 1.141 135 V CB -0.274 31.595 31.823 0.076 0.000 0.743 135 V HN 0.838 nan 8.190 nan 0.000 0.492 136 Q N 1.198 120.948 119.800 -0.085 0.000 2.291 136 Q HA -0.019 4.351 4.340 0.049 0.000 0.205 136 Q C 2.151 177.806 176.000 -0.575 0.000 0.970 136 Q CA 1.482 57.089 55.803 -0.325 0.000 0.876 136 Q CB -0.530 27.976 28.738 -0.385 0.000 0.935 136 Q HN 0.719 nan 8.270 nan 0.000 0.455 137 G N -0.288 108.321 108.800 -0.319 0.000 2.462 137 G HA2 -0.270 3.719 3.960 0.049 0.000 0.220 137 G HA3 -0.270 3.719 3.960 0.049 0.000 0.220 137 G C 0.717 175.546 174.900 -0.118 0.000 1.121 137 G CA 0.801 45.761 45.100 -0.232 0.000 0.758 137 G HN 0.414 nan 8.290 nan 0.000 0.559 138 Y N 0.310 120.549 120.300 -0.102 0.000 2.242 138 Y HA -0.057 4.538 4.550 0.075 0.000 0.291 138 Y C 2.958 178.847 175.900 -0.017 0.000 1.137 138 Y CA 0.794 58.880 58.100 -0.022 0.000 1.181 138 Y CB -0.384 38.096 38.460 0.033 0.000 0.989 138 Y HN 0.063 nan 8.280 nan 0.000 0.527 139 V N -0.411 119.538 119.914 0.058 0.000 2.358 139 V HA -0.298 3.851 4.120 0.049 0.000 0.246 139 V C 2.024 178.202 176.094 0.141 0.000 1.047 139 V CA 1.751 64.079 62.300 0.047 0.000 1.035 139 V CB -0.926 30.877 31.823 -0.034 0.000 0.658 139 V HN 0.387 nan 8.190 nan 0.000 0.452 140 F N 1.100 121.093 119.950 0.073 0.000 2.126 140 F HA -0.121 4.423 4.527 0.028 0.000 0.299 140 F C 2.520 178.332 175.800 0.020 0.000 1.096 140 F CA 0.941 58.965 58.000 0.040 0.000 1.255 140 F CB -0.908 38.108 39.000 0.027 0.000 0.997 140 F HN 0.285 nan 8.300 nan 0.000 0.479 141 G N 0.434 109.337 108.800 0.173 0.000 2.433 141 G HA2 -0.207 3.782 3.960 0.049 0.000 0.216 141 G HA3 -0.207 3.782 3.960 0.049 0.000 0.216 141 G C 1.704 176.652 174.900 0.079 0.000 1.186 141 G CA 1.090 46.242 45.100 0.086 0.000 0.779 141 G HN 0.195 nan 8.290 nan 0.000 0.543 142 V N 1.078 121.051 119.914 0.099 0.000 2.282 142 V HA -0.260 3.889 4.120 0.049 0.000 0.249 142 V C 2.731 178.833 176.094 0.014 0.000 1.057 142 V CA 2.476 64.819 62.300 0.071 0.000 1.032 142 V CB -0.664 31.221 31.823 0.104 0.000 0.645 142 V HN 0.512 nan 8.190 nan 0.000 0.447 143 E N -0.348 119.883 120.200 0.051 0.000 2.118 143 E HA -0.279 4.100 4.350 0.049 0.000 0.195 143 E C 2.391 178.957 176.600 -0.057 0.000 0.992 143 E CA 1.306 57.694 56.400 -0.020 0.000 0.804 143 E CB -0.200 29.570 29.700 0.117 0.000 0.741 143 E HN 0.340 nan 8.360 nan 0.000 0.458 144 R N 1.074 121.577 120.500 0.004 0.000 2.075 144 R HA -0.089 4.280 4.340 0.049 0.000 0.232 144 R C 2.071 178.353 176.300 -0.029 0.000 1.126 144 R CA 1.022 57.116 56.100 -0.010 0.000 0.963 144 R CB -0.360 29.949 30.300 0.015 0.000 0.858 144 R HN 0.107 nan 8.270 nan 0.000 0.435 145 I N 0.721 121.276 120.570 -0.025 0.000 2.208 145 I HA -0.192 4.007 4.170 0.049 0.000 0.245 145 I C 2.162 178.244 176.117 -0.058 0.000 1.097 145 I CA 1.636 62.922 61.300 -0.024 0.000 1.363 145 I CB -1.488 36.510 38.000 -0.002 0.000 1.051 145 I HN 0.269 nan 8.210 nan 0.000 0.413 146 A N 0.751 123.495 122.820 -0.127 0.000 1.898 146 A HA -0.068 4.281 4.320 0.049 0.000 0.216 146 A C 2.559 180.058 177.584 -0.143 0.000 1.181 146 A CA 1.825 53.734 52.037 -0.212 0.000 0.620 146 A CB -0.671 17.986 19.000 -0.571 0.000 0.819 146 A HN 0.410 nan 8.150 nan 0.000 0.442 147 A N -0.413 122.340 122.820 -0.112 0.000 1.930 147 A HA 0.061 4.410 4.320 0.049 0.000 0.217 147 A C 2.116 179.684 177.584 -0.027 0.000 1.175 147 A CA 1.348 53.356 52.037 -0.048 0.000 0.627 147 A CB -0.482 18.499 19.000 -0.031 0.000 0.815 147 A HN 0.456 nan 8.150 nan 0.000 0.443 148 L N -1.044 120.164 121.223 -0.025 0.000 2.179 148 L HA -0.063 4.306 4.340 0.049 0.000 0.208 148 L C 2.980 179.846 176.870 -0.006 0.000 1.096 148 L CA 0.778 55.611 54.840 -0.011 0.000 0.779 148 L CB -0.430 41.624 42.059 -0.007 0.000 0.922 148 L HN 0.416 nan 8.230 nan 0.000 0.443 149 A N 0.227 123.041 122.820 -0.010 0.000 1.930 149 A HA 0.084 4.433 4.320 0.049 0.000 0.217 149 A C 1.529 179.113 177.584 0.001 0.000 1.175 149 A CA 1.174 53.210 52.037 -0.001 0.000 0.627 149 A CB -0.869 18.130 19.000 -0.002 0.000 0.815 149 A HN 0.363 nan 8.150 nan 0.000 0.443 150 G N 0.000 108.799 108.800 -0.002 0.000 5.446 150 G HA2 0.000 3.989 3.960 0.049 0.000 0.244 150 G HA3 0.000 3.989 3.960 0.049 0.000 0.244 150 G CA 0.000 45.104 45.100 0.007 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925