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 1lfl_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.110 176.094 0.027 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 2 H N 3.354 122.400 119.070 -0.039 0.000 2.489 2 H HA 0.881 5.430 4.556 -0.012 0.000 0.343 2 H C -2.017 173.285 175.328 -0.043 0.000 1.086 2 H CA -0.670 55.354 56.048 -0.040 0.000 1.198 2 H CB 1.854 31.598 29.762 -0.031 0.000 1.490 2 H HN 0.668 nan 8.280 nan 0.000 0.504 3 L N 3.222 124.325 121.223 -0.200 0.000 2.370 3 L HA 0.242 4.575 4.340 -0.011 0.000 0.266 3 L C 0.680 177.474 176.870 -0.127 0.000 1.002 3 L CA -0.790 54.007 54.840 -0.071 0.000 0.818 3 L CB 1.977 43.966 42.059 -0.117 0.000 1.325 3 L HN 0.747 nan 8.230 nan 0.000 0.418 4 T N -1.157 113.406 114.554 0.016 0.000 2.855 4 T HA 0.184 4.527 4.350 -0.011 0.000 0.314 4 T C -1.898 172.776 174.700 -0.043 0.000 1.077 4 T CA -1.019 61.097 62.100 0.026 0.000 1.095 4 T CB 0.590 69.481 68.868 0.040 0.000 0.987 4 T HN 0.450 nan 8.240 nan 0.000 0.546 5 P HA -0.197 nan 4.420 nan 0.000 0.217 5 P C 1.664 178.940 177.300 -0.040 0.000 1.151 5 P CA 1.286 64.359 63.100 -0.045 0.000 0.849 5 P CB 0.043 31.728 31.700 -0.025 0.000 0.787 6 E N 0.130 120.315 120.200 -0.026 0.000 2.072 6 E HA -0.188 4.155 4.350 -0.011 0.000 0.191 6 E C 1.847 178.426 176.600 -0.035 0.000 0.985 6 E CA 1.261 57.647 56.400 -0.023 0.000 0.801 6 E CB -0.984 28.708 29.700 -0.014 0.000 0.750 6 E HN 0.405 nan 8.360 nan 0.000 0.452 7 E N 1.177 121.350 120.200 -0.045 0.000 2.028 7 E HA -0.163 4.180 4.350 -0.011 0.000 0.191 7 E C 2.115 178.657 176.600 -0.097 0.000 0.988 7 E CA 1.288 57.648 56.400 -0.068 0.000 0.799 7 E CB -0.067 29.593 29.700 -0.065 0.000 0.755 7 E HN 0.034 nan 8.360 nan 0.000 0.447 8 K N 0.895 121.232 120.400 -0.105 0.000 2.089 8 K HA -0.213 4.101 4.320 -0.011 0.000 0.210 8 K C 2.231 178.778 176.600 -0.088 0.000 1.048 8 K CA 1.840 58.054 56.287 -0.120 0.000 0.926 8 K CB -0.242 32.183 32.500 -0.126 0.000 0.714 8 K HN 0.137 nan 8.250 nan 0.000 0.448 9 S N -0.293 115.372 115.700 -0.058 0.000 2.355 9 S HA -0.112 4.351 4.470 -0.011 0.000 0.222 9 S C 2.212 176.807 174.600 -0.008 0.000 1.031 9 S CA 1.034 59.217 58.200 -0.028 0.000 0.993 9 S CB -0.637 62.552 63.200 -0.018 0.000 0.859 9 S HN 0.347 nan 8.310 nan 0.000 0.453 10 A N 1.702 124.515 122.820 -0.012 0.000 1.883 10 A HA 0.028 4.341 4.320 -0.011 0.000 0.217 10 A C 2.468 180.091 177.584 0.064 0.000 1.186 10 A CA 1.854 53.906 52.037 0.025 0.000 0.624 10 A CB -1.371 17.638 19.000 0.015 0.000 0.822 10 A HN 0.488 nan 8.150 nan 0.000 0.444 11 V N -0.439 119.444 119.914 -0.052 0.000 2.231 11 V HA -0.289 3.824 4.120 -0.011 0.000 0.248 11 V C 2.766 178.920 176.094 0.101 0.000 1.054 11 V CA 2.676 64.883 62.300 -0.156 0.000 1.015 11 V CB -1.378 30.176 31.823 -0.449 0.000 0.638 11 V HN 0.611 nan 8.190 nan 0.000 0.444 12 T N 0.095 114.675 114.554 0.044 0.000 2.684 12 T HA -0.182 4.161 4.350 -0.011 0.000 0.267 12 T C 1.983 176.781 174.700 0.163 0.000 1.036 12 T CA 1.715 63.884 62.100 0.114 0.000 1.148 12 T CB -0.464 68.428 68.868 0.041 0.000 0.863 12 T HN 0.586 nan 8.240 nan 0.000 0.436 13 A N 1.059 123.947 122.820 0.112 0.000 1.972 13 A HA 0.030 4.343 4.320 -0.011 0.000 0.219 13 A C 2.234 179.887 177.584 0.114 0.000 1.169 13 A CA 0.943 53.039 52.037 0.098 0.000 0.635 13 A CB -0.552 18.487 19.000 0.065 0.000 0.810 13 A HN 0.397 nan 8.150 nan 0.000 0.446 14 L N -1.570 119.744 121.223 0.151 0.000 2.127 14 L HA -0.022 4.311 4.340 -0.011 0.000 0.203 14 L C 2.152 179.093 176.870 0.120 0.000 1.080 14 L CA 1.404 56.279 54.840 0.059 0.000 0.768 14 L CB -1.014 41.081 42.059 0.061 0.000 0.924 14 L HN 0.765 nan 8.230 nan 0.000 0.444 15 W N 0.954 122.315 121.300 0.102 0.000 2.392 15 W HA -0.133 4.520 4.660 -0.011 0.000 0.279 15 W C 1.788 178.370 176.519 0.104 0.000 1.225 15 W CA 1.090 58.516 57.345 0.136 0.000 1.233 15 W CB -0.113 29.471 29.460 0.207 0.000 1.122 15 W HN 0.316 nan 8.180 nan 0.000 0.561 16 G N 0.872 109.795 108.800 0.205 0.000 2.498 16 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.219 16 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.219 16 G C 1.183 176.103 174.900 0.035 0.000 1.119 16 G CA 0.906 46.071 45.100 0.109 0.000 0.766 16 G HN 0.404 nan 8.290 nan 0.000 0.552 17 K N -0.202 120.222 120.400 0.039 0.000 2.861 17 K HA 0.502 4.815 4.320 -0.011 0.000 0.210 17 K C -0.865 175.775 176.600 0.066 0.000 1.112 17 K CA -0.400 55.927 56.287 0.066 0.000 1.076 17 K CB 0.920 33.505 32.500 0.141 0.000 0.853 17 K HN 0.008 nan 8.250 nan 0.000 0.463 18 V N 1.687 121.527 119.914 -0.124 0.000 2.513 18 V HA 0.181 4.294 4.120 -0.011 0.000 0.299 18 V C -0.408 175.497 176.094 -0.315 0.000 1.035 18 V CA -1.086 61.061 62.300 -0.255 0.000 0.889 18 V CB 1.597 33.042 31.823 -0.629 0.000 0.988 18 V HN 0.444 nan 8.190 nan 0.000 0.440 19 N N 3.737 122.263 118.700 -0.291 0.000 2.482 19 N HA 0.107 4.840 4.740 -0.011 0.000 0.242 19 N C 0.762 176.130 175.510 -0.237 0.000 1.100 19 N CA 0.031 52.948 53.050 -0.221 0.000 0.946 19 N CB 1.645 40.025 38.487 -0.178 0.000 1.227 19 N HN 0.426 nan 8.380 nan 0.000 0.508 20 V N 2.823 122.615 119.914 -0.203 0.000 2.688 20 V HA -0.196 3.917 4.120 -0.011 0.000 0.256 20 V C 1.474 177.522 176.094 -0.076 0.000 1.084 20 V CA 1.535 63.756 62.300 -0.132 0.000 1.103 20 V CB -0.253 31.549 31.823 -0.037 0.000 0.688 20 V HN 0.627 nan 8.190 nan 0.000 0.480 21 D N -0.452 119.903 120.400 -0.076 0.000 2.117 21 D HA -0.169 4.464 4.640 -0.011 0.000 0.198 21 D C 2.001 178.262 176.300 -0.066 0.000 0.982 21 D CA 1.260 55.228 54.000 -0.053 0.000 0.828 21 D CB 0.095 40.866 40.800 -0.048 0.000 0.967 21 D HN 0.602 nan 8.370 nan 0.000 0.464 22 E N 0.989 121.128 120.200 -0.101 0.000 2.005 22 E HA -0.121 4.222 4.350 -0.011 0.000 0.191 22 E C 2.264 178.789 176.600 -0.124 0.000 0.987 22 E CA 0.662 56.993 56.400 -0.115 0.000 0.814 22 E CB 0.125 29.730 29.700 -0.159 0.000 0.772 22 E HN -0.094 nan 8.360 nan 0.000 0.453 23 V N 1.306 121.108 119.914 -0.186 0.000 2.453 23 V HA -0.259 3.854 4.120 -0.011 0.000 0.252 23 V C 2.334 178.380 176.094 -0.080 0.000 1.068 23 V CA 1.885 64.087 62.300 -0.164 0.000 1.070 23 V CB -1.214 30.474 31.823 -0.227 0.000 0.664 23 V HN 0.523 nan 8.190 nan 0.000 0.461 24 G N 0.467 109.235 108.800 -0.054 0.000 2.552 24 G HA2 -0.169 3.785 3.960 -0.011 0.000 0.216 24 G HA3 -0.169 3.785 3.960 -0.011 0.000 0.216 24 G C 1.630 176.528 174.900 -0.002 0.000 1.240 24 G CA 0.869 45.965 45.100 -0.006 0.000 0.796 24 G HN 0.583 nan 8.290 nan 0.000 0.568 25 G N 0.272 109.065 108.800 -0.011 0.000 2.470 25 G HA2 -0.094 3.859 3.960 -0.011 0.000 0.220 25 G HA3 -0.094 3.859 3.960 -0.011 0.000 0.220 25 G C 1.584 176.471 174.900 -0.021 0.000 1.121 25 G CA 1.370 46.465 45.100 -0.009 0.000 0.766 25 G HN 0.516 nan 8.290 nan 0.000 0.553 26 E N 1.168 121.349 120.200 -0.032 0.000 2.031 26 E HA 0.025 4.368 4.350 -0.011 0.000 0.193 26 E C 2.686 179.265 176.600 -0.035 0.000 0.994 26 E CA 1.546 57.925 56.400 -0.035 0.000 0.800 26 E CB -0.579 29.098 29.700 -0.040 0.000 0.752 26 E HN 0.247 nan 8.360 nan 0.000 0.447 27 A N 0.404 123.205 122.820 -0.031 0.000 1.845 27 A HA -0.130 4.183 4.320 -0.011 0.000 0.215 27 A C 2.259 179.833 177.584 -0.016 0.000 1.195 27 A CA 1.574 53.596 52.037 -0.026 0.000 0.616 27 A CB -1.044 17.938 19.000 -0.032 0.000 0.832 27 A HN 0.366 nan 8.150 nan 0.000 0.443 28 L N 0.106 121.324 121.223 -0.009 0.000 2.042 28 L HA -0.082 4.252 4.340 -0.011 0.000 0.210 28 L C 2.538 179.374 176.870 -0.055 0.000 1.076 28 L CA 2.089 56.914 54.840 -0.025 0.000 0.749 28 L CB -0.976 41.071 42.059 -0.020 0.000 0.893 28 L HN 0.388 nan 8.230 nan 0.000 0.432 29 G N -0.940 107.832 108.800 -0.047 0.000 2.459 29 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.217 29 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.217 29 G C 1.706 176.570 174.900 -0.060 0.000 1.183 29 G CA 0.818 45.886 45.100 -0.053 0.000 0.776 29 G HN 0.393 nan 8.290 nan 0.000 0.552 30 R N -0.381 120.085 120.500 -0.057 0.000 2.148 30 R HA 0.072 4.406 4.340 -0.011 0.000 0.227 30 R C 2.424 178.684 176.300 -0.067 0.000 1.103 30 R CA 0.742 56.797 56.100 -0.075 0.000 0.983 30 R CB -0.421 29.835 30.300 -0.074 0.000 0.874 30 R HN 0.372 nan 8.270 nan 0.000 0.451 31 L N 0.631 121.842 121.223 -0.020 0.000 2.046 31 L HA -0.137 4.196 4.340 -0.011 0.000 0.208 31 L C 1.642 178.502 176.870 -0.017 0.000 1.077 31 L CA 1.669 56.535 54.840 0.043 0.000 0.747 31 L CB -0.149 41.940 42.059 0.050 0.000 0.896 31 L HN 0.053 nan 8.230 nan 0.000 0.432 32 L N -1.584 119.607 121.223 -0.053 0.000 2.240 32 L HA -0.028 4.305 4.340 -0.011 0.000 0.211 32 L C 2.303 179.109 176.870 -0.107 0.000 1.106 32 L CA 0.954 55.755 54.840 -0.065 0.000 0.793 32 L CB -0.874 41.154 42.059 -0.051 0.000 0.927 32 L HN 0.081 nan 8.230 nan 0.000 0.446 33 V N -1.667 118.172 119.914 -0.124 0.000 2.346 33 V HA -0.154 3.959 4.120 -0.011 0.000 0.244 33 V C 2.309 178.267 176.094 -0.226 0.000 1.037 33 V CA 1.228 63.444 62.300 -0.141 0.000 1.029 33 V CB -0.272 31.477 31.823 -0.122 0.000 0.663 33 V HN 0.189 nan 8.190 nan 0.000 0.454 34 V N -1.696 118.018 119.914 -0.332 0.000 2.407 34 V HA -0.096 4.017 4.120 -0.011 0.000 0.245 34 V C 0.984 176.538 176.094 -0.900 0.000 1.041 34 V CA 1.248 63.191 62.300 -0.594 0.000 1.040 34 V CB -0.533 30.851 31.823 -0.731 0.000 0.671 34 V HN 0.564 nan 8.190 nan 0.000 0.455 35 Y N -0.163 119.881 120.300 -0.428 0.000 2.902 35 Y HA 0.372 4.916 4.550 -0.011 0.000 0.353 35 Y C -1.636 173.793 175.900 -0.785 0.000 1.116 35 Y CA -3.165 54.389 58.100 -0.909 0.000 1.222 35 Y CB -0.031 37.858 38.460 -0.952 0.000 1.302 35 Y HN 0.214 nan 8.280 nan 0.000 0.590 36 P HA -0.255 nan 4.420 nan 0.000 0.218 36 P C 1.312 178.601 177.300 -0.018 0.000 1.152 36 P CA 2.313 65.333 63.100 -0.133 0.000 0.857 36 P CB -0.069 31.617 31.700 -0.023 0.000 0.787 37 W N -0.312 121.041 121.300 0.088 0.000 2.392 37 W HA -0.141 4.517 4.660 -0.004 0.000 0.279 37 W C 1.684 178.248 176.519 0.075 0.000 1.225 37 W CA 1.669 59.045 57.345 0.052 0.000 1.233 37 W CB -2.658 26.829 29.460 0.044 0.000 1.122 37 W HN -0.044 nan 8.180 nan 0.000 0.561 38 T N -1.286 113.276 114.554 0.013 0.000 3.051 38 T HA -0.183 4.160 4.350 -0.011 0.000 0.269 38 T C 1.468 176.363 174.700 0.326 0.000 1.127 38 T CA 1.461 63.713 62.100 0.254 0.000 1.107 38 T CB -0.624 68.323 68.868 0.132 0.000 0.898 38 T HN 0.509 nan 8.240 nan 0.000 0.517 39 Q N 0.565 120.467 119.800 0.170 0.000 2.437 39 Q HA 0.008 4.342 4.340 -0.011 0.000 0.210 39 Q C 2.333 178.369 176.000 0.059 0.000 0.972 39 Q CA 0.547 56.455 55.803 0.176 0.000 0.903 39 Q CB -0.325 28.462 28.738 0.083 0.000 0.967 39 Q HN 0.612 nan 8.270 nan 0.000 0.486 40 R N 0.688 121.128 120.500 -0.100 0.000 2.211 40 R HA -0.157 4.177 4.340 -0.011 0.000 0.240 40 R C 0.440 176.376 176.300 -0.606 0.000 1.144 40 R CA 1.212 57.064 56.100 -0.413 0.000 0.992 40 R CB 0.047 29.946 30.300 -0.668 0.000 0.869 40 R HN 0.200 nan 8.270 nan 0.000 0.462 41 F N -1.461 118.313 119.950 -0.294 0.000 2.668 41 F HA 0.292 4.811 4.527 -0.013 0.000 0.301 41 F C -0.322 174.867 175.800 -1.019 0.000 1.106 41 F CA -0.438 57.178 58.000 -0.640 0.000 1.289 41 F CB 0.563 39.050 39.000 -0.856 0.000 1.006 41 F HN -0.132 nan 8.300 nan 0.000 0.535 42 F N -0.110 119.757 119.950 -0.139 0.000 2.556 42 F HA 0.273 4.794 4.527 -0.010 0.000 0.384 42 F C 1.130 176.797 175.800 -0.222 0.000 1.493 42 F CA -0.459 57.292 58.000 -0.416 0.000 1.119 42 F CB 0.174 38.797 39.000 -0.628 0.000 1.280 42 F HN -0.094 nan 8.300 nan 0.000 0.525 43 E N -0.392 119.809 120.200 0.002 0.000 2.427 43 E HA -0.041 4.302 4.350 -0.011 0.000 0.196 43 E C 1.479 178.139 176.600 0.101 0.000 1.028 43 E CA 0.588 57.015 56.400 0.045 0.000 0.864 43 E CB 0.155 29.860 29.700 0.009 0.000 0.813 43 E HN 0.283 nan 8.360 nan 0.000 0.514 44 S N 0.210 115.988 115.700 0.129 0.000 2.527 44 S HA 0.100 4.563 4.470 -0.011 0.000 0.222 44 S C 1.356 176.225 174.600 0.448 0.000 0.985 44 S CA 0.099 58.444 58.200 0.241 0.000 0.921 44 S CB -0.121 63.228 63.200 0.249 0.000 0.772 44 S HN 0.287 nan 8.310 nan 0.000 0.529 45 F N 1.679 121.702 119.950 0.121 0.000 2.797 45 F HA 0.236 4.757 4.527 -0.009 0.000 0.302 45 F C 1.867 177.699 175.800 0.054 0.000 1.130 45 F CA -0.132 57.920 58.000 0.086 0.000 1.387 45 F CB 0.101 39.144 39.000 0.072 0.000 1.107 45 F HN 0.400 nan 8.300 nan 0.000 0.577 46 G N 0.701 109.644 108.800 0.238 0.000 2.513 46 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.227 46 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.227 46 G C -1.010 173.953 174.900 0.105 0.000 1.176 46 G CA -0.475 44.707 45.100 0.136 0.000 0.967 46 G HN 0.132 nan 8.290 nan 0.000 0.587 47 D N 1.249 121.694 120.400 0.074 0.000 2.401 47 D HA 0.431 5.065 4.640 -0.011 0.000 0.254 47 D C 1.078 177.409 176.300 0.052 0.000 1.192 47 D CA 0.333 54.364 54.000 0.052 0.000 0.885 47 D CB 0.180 41.001 40.800 0.035 0.000 1.147 47 D HN 0.488 nan 8.370 nan 0.000 0.478 48 L N 3.054 124.302 121.223 0.043 0.000 3.431 48 L HA 0.067 4.400 4.340 -0.011 0.000 0.316 48 L C 1.712 178.591 176.870 0.016 0.000 1.305 48 L CA -0.185 54.675 54.840 0.032 0.000 0.995 48 L CB 0.270 42.356 42.059 0.044 0.000 1.411 48 L HN 0.343 nan 8.230 nan 0.000 0.610 49 S N -1.217 114.491 115.700 0.014 0.000 2.406 49 S HA -0.017 4.446 4.470 -0.011 0.000 0.228 49 S C 1.016 175.614 174.600 -0.003 0.000 1.020 49 S CA 0.924 59.127 58.200 0.006 0.000 0.965 49 S CB -0.242 62.963 63.200 0.008 0.000 0.798 49 S HN 0.490 nan 8.310 nan 0.000 0.488 50 T N -3.292 111.258 114.554 -0.006 0.000 2.883 50 T HA 0.589 4.932 4.350 -0.011 0.000 0.296 50 T C -2.724 171.963 174.700 -0.022 0.000 1.117 50 T CA -1.802 60.289 62.100 -0.015 0.000 1.006 50 T CB 1.463 70.324 68.868 -0.012 0.000 1.191 50 T HN -0.240 nan 8.240 nan 0.000 0.508 51 P HA -0.135 nan 4.420 nan 0.000 0.216 51 P C 1.112 178.393 177.300 -0.031 0.000 1.157 51 P CA 1.300 64.376 63.100 -0.040 0.000 0.880 51 P CB 0.029 31.702 31.700 -0.045 0.000 0.791 52 D N -1.254 119.131 120.400 -0.025 0.000 2.178 52 D HA -0.089 4.544 4.640 -0.011 0.000 0.202 52 D C 1.918 178.210 176.300 -0.014 0.000 0.974 52 D CA 1.335 55.323 54.000 -0.020 0.000 0.841 52 D CB -0.313 40.477 40.800 -0.017 0.000 0.953 52 D HN 0.082 nan 8.370 nan 0.000 0.478 53 A N 1.006 123.821 122.820 -0.010 0.000 1.845 53 A HA -0.145 4.168 4.320 -0.011 0.000 0.215 53 A C 2.549 180.133 177.584 0.000 0.000 1.195 53 A CA 1.264 53.300 52.037 -0.001 0.000 0.616 53 A CB -0.881 18.122 19.000 0.004 0.000 0.832 53 A HN 0.124 nan 8.150 nan 0.000 0.443 54 V N -0.052 119.860 119.914 -0.003 0.000 2.490 54 V HA -0.276 3.837 4.120 -0.011 0.000 0.250 54 V C 2.620 178.706 176.094 -0.013 0.000 1.061 54 V CA 1.917 64.215 62.300 -0.004 0.000 1.064 54 V CB -0.747 31.066 31.823 -0.017 0.000 0.670 54 V HN 0.475 nan 8.190 nan 0.000 0.461 55 M N 0.480 120.069 119.600 -0.020 0.000 2.156 55 M HA 0.032 4.505 4.480 -0.011 0.000 0.264 55 M C 2.128 178.416 176.300 -0.019 0.000 1.067 55 M CA 1.866 57.152 55.300 -0.023 0.000 1.131 55 M CB -1.521 31.062 32.600 -0.027 0.000 1.368 55 M HN 0.408 nan 8.290 nan 0.000 0.416 56 G N -0.248 108.543 108.800 -0.016 0.000 3.042 56 G HA2 -0.068 3.885 3.960 -0.011 0.000 0.212 56 G HA3 -0.068 3.885 3.960 -0.011 0.000 0.212 56 G C 0.586 175.477 174.900 -0.015 0.000 1.166 56 G CA -0.271 44.820 45.100 -0.016 0.000 0.767 56 G HN 0.400 nan 8.290 nan 0.000 0.546 57 N N 1.888 120.582 118.700 -0.010 0.000 2.429 57 N HA 0.042 4.775 4.740 -0.011 0.000 0.271 57 N C -0.838 174.651 175.510 -0.034 0.000 1.272 57 N CA -1.304 51.741 53.050 -0.008 0.000 0.921 57 N CB 1.811 40.311 38.487 0.021 0.000 1.128 57 N HN 0.038 nan 8.380 nan 0.000 0.481 58 P HA -0.161 nan 4.420 nan 0.000 0.216 58 P C 0.675 177.893 177.300 -0.137 0.000 1.150 58 P CA 1.363 64.420 63.100 -0.073 0.000 0.843 58 P CB 0.441 32.103 31.700 -0.062 0.000 0.787 59 K N -0.306 119.966 120.400 -0.213 0.000 2.147 59 K HA -0.054 4.260 4.320 -0.011 0.000 0.205 59 K C 2.123 178.402 176.600 -0.536 0.000 1.049 59 K CA 0.820 56.795 56.287 -0.521 0.000 0.936 59 K CB -1.273 30.796 32.500 -0.719 0.000 0.722 59 K HN 0.067 nan 8.250 nan 0.000 0.446 60 V N 0.791 120.609 119.914 -0.159 0.000 2.331 60 V HA -0.176 3.937 4.120 -0.011 0.000 0.242 60 V C 1.804 177.900 176.094 0.004 0.000 1.034 60 V CA 1.424 63.733 62.300 0.016 0.000 1.027 60 V CB -0.264 31.583 31.823 0.039 0.000 0.667 60 V HN 0.255 nan 8.190 nan 0.000 0.457 61 K N 0.692 121.077 120.400 -0.025 0.000 2.074 61 K HA -0.214 4.099 4.320 -0.011 0.000 0.209 61 K C 2.221 178.818 176.600 -0.006 0.000 1.048 61 K CA 1.732 58.009 56.287 -0.017 0.000 0.926 61 K CB -0.437 32.046 32.500 -0.029 0.000 0.713 61 K HN 0.487 nan 8.250 nan 0.000 0.444 62 A N 1.220 124.025 122.820 -0.025 0.000 1.854 62 A HA -0.190 4.123 4.320 -0.011 0.000 0.214 62 A C 2.131 179.739 177.584 0.040 0.000 1.192 62 A CA 1.418 53.446 52.037 -0.014 0.000 0.611 62 A CB -0.783 18.185 19.000 -0.053 0.000 0.832 62 A HN 0.375 nan 8.150 nan 0.000 0.442 63 H N 0.240 119.297 119.070 -0.021 0.000 2.421 63 H HA -0.098 4.451 4.556 -0.011 0.000 0.298 63 H C 2.141 177.523 175.328 0.089 0.000 1.087 63 H CA 1.680 57.780 56.048 0.087 0.000 1.330 63 H CB -0.534 29.375 29.762 0.244 0.000 1.388 63 H HN 0.387 nan 8.280 nan 0.000 0.526 64 G N 0.771 109.703 108.800 0.220 0.000 2.448 64 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.219 64 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.219 64 G C 1.899 176.839 174.900 0.066 0.000 1.127 64 G CA 0.456 45.644 45.100 0.147 0.000 0.766 64 G HN 0.370 nan 8.290 nan 0.000 0.552 65 K N 0.122 120.542 120.400 0.034 0.000 2.148 65 K HA -0.011 4.302 4.320 -0.011 0.000 0.204 65 K C 2.460 179.072 176.600 0.021 0.000 1.050 65 K CA 0.720 57.020 56.287 0.022 0.000 0.942 65 K CB 0.024 32.529 32.500 0.008 0.000 0.724 65 K HN 0.128 nan 8.250 nan 0.000 0.446 66 K N 0.558 120.934 120.400 -0.041 0.000 2.062 66 K HA -0.045 4.268 4.320 -0.011 0.000 0.205 66 K C 2.162 178.766 176.600 0.006 0.000 1.051 66 K CA 0.767 57.021 56.287 -0.054 0.000 0.941 66 K CB -0.446 31.945 32.500 -0.183 0.000 0.719 66 K HN -0.042 nan 8.250 nan 0.000 0.440 67 V N 2.326 122.233 119.914 -0.011 0.000 2.255 67 V HA -0.234 3.879 4.120 -0.011 0.000 0.247 67 V C 2.472 178.690 176.094 0.207 0.000 1.051 67 V CA 1.641 64.006 62.300 0.108 0.000 1.018 67 V CB -0.461 31.446 31.823 0.140 0.000 0.641 67 V HN 0.212 nan 8.190 nan 0.000 0.445 68 L N -0.031 121.310 121.223 0.197 0.000 2.217 68 L HA -0.021 4.312 4.340 -0.011 0.000 0.211 68 L C 2.532 179.636 176.870 0.391 0.000 1.107 68 L CA 1.279 56.314 54.840 0.325 0.000 0.783 68 L CB -0.908 41.304 42.059 0.255 0.000 0.919 68 L HN 0.491 nan 8.230 nan 0.000 0.442 69 G N -0.409 108.539 108.800 0.247 0.000 2.404 69 G HA2 -0.234 3.719 3.960 -0.011 0.000 0.215 69 G HA3 -0.234 3.719 3.960 -0.011 0.000 0.215 69 G C 1.754 176.792 174.900 0.230 0.000 1.174 69 G CA 0.754 45.985 45.100 0.217 0.000 0.780 69 G HN 0.449 nan 8.290 nan 0.000 0.537 70 A N 0.242 123.197 122.820 0.225 0.000 1.898 70 A HA 0.113 4.426 4.320 -0.011 0.000 0.216 70 A C 2.171 179.948 177.584 0.322 0.000 1.181 70 A CA 1.415 53.599 52.037 0.246 0.000 0.620 70 A CB -0.572 18.590 19.000 0.269 0.000 0.819 70 A HN 0.333 nan 8.150 nan 0.000 0.442 71 F N 0.699 120.773 119.950 0.206 0.000 2.095 71 F HA -0.195 4.325 4.527 -0.012 0.000 0.298 71 F C 2.829 178.679 175.800 0.084 0.000 1.104 71 F CA 1.979 60.073 58.000 0.157 0.000 1.232 71 F CB -0.312 38.749 39.000 0.101 0.000 0.987 71 F HN 0.241 nan 8.300 nan 0.000 0.475 72 S N -0.532 115.391 115.700 0.371 0.000 2.382 72 S HA -0.246 4.218 4.470 -0.011 0.000 0.228 72 S C 1.864 176.539 174.600 0.125 0.000 1.027 72 S CA 1.682 60.059 58.200 0.295 0.000 0.991 72 S CB -0.660 62.951 63.200 0.685 0.000 0.823 72 S HN 0.599 nan 8.310 nan 0.000 0.469 73 D N 0.355 120.830 120.400 0.125 0.000 2.117 73 D HA -0.037 4.596 4.640 -0.011 0.000 0.197 73 D C 1.946 178.227 176.300 -0.031 0.000 0.987 73 D CA 1.511 55.542 54.000 0.052 0.000 0.829 73 D CB -0.830 39.972 40.800 0.003 0.000 0.961 73 D HN 0.449 nan 8.370 nan 0.000 0.460 74 G N -0.462 108.260 108.800 -0.130 0.000 2.484 74 G HA2 -0.138 3.815 3.960 -0.011 0.000 0.218 74 G HA3 -0.138 3.815 3.960 -0.011 0.000 0.218 74 G C 1.473 176.264 174.900 -0.181 0.000 1.130 74 G CA 0.242 45.188 45.100 -0.257 0.000 0.784 74 G HN 0.263 nan 8.290 nan 0.000 0.543 75 L N 1.072 122.169 121.223 -0.211 0.000 2.109 75 L HA 0.227 4.561 4.340 -0.011 0.000 0.207 75 L C 2.972 179.760 176.870 -0.137 0.000 1.086 75 L CA 1.456 56.150 54.840 -0.244 0.000 0.760 75 L CB -0.473 41.370 42.059 -0.361 0.000 0.910 75 L HN 0.232 nan 8.230 nan 0.000 0.437 76 A N -2.136 120.651 122.820 -0.054 0.000 2.239 76 A HA -0.095 4.219 4.320 -0.011 0.000 0.209 76 A C 0.434 177.804 177.584 -0.357 0.000 1.171 76 A CA 0.777 52.739 52.037 -0.125 0.000 0.768 76 A CB -0.914 18.049 19.000 -0.060 0.000 0.790 76 A HN 0.603 nan 8.150 nan 0.000 0.478 77 H N -2.109 116.867 119.070 -0.158 0.000 2.767 77 H HA 0.280 4.829 4.556 -0.011 0.000 0.235 77 H C 0.521 175.750 175.328 -0.165 0.000 1.256 77 H CA -0.565 55.386 56.048 -0.161 0.000 0.957 77 H CB 0.151 29.793 29.762 -0.200 0.000 2.117 77 H HN 0.185 nan 8.280 nan 0.000 0.602 78 L N 0.571 121.740 121.223 -0.091 0.000 2.447 78 L HA -0.125 4.208 4.340 -0.011 0.000 0.225 78 L C 0.860 177.680 176.870 -0.082 0.000 1.148 78 L CA 1.463 56.241 54.840 -0.104 0.000 0.808 78 L CB -0.066 41.910 42.059 -0.137 0.000 0.928 78 L HN 0.375 nan 8.230 nan 0.000 0.448 79 D N -1.643 118.714 120.400 -0.072 0.000 2.339 79 D HA 0.033 4.666 4.640 -0.011 0.000 0.217 79 D C 0.537 176.812 176.300 -0.042 0.000 1.050 79 D CA 0.347 54.311 54.000 -0.059 0.000 0.856 79 D CB 0.029 40.790 40.800 -0.065 0.000 0.922 79 D HN 0.234 nan 8.370 nan 0.000 0.518 80 N N 0.087 118.763 118.700 -0.040 0.000 2.658 80 N HA 0.075 4.808 4.740 -0.011 0.000 0.238 80 N C 0.610 176.067 175.510 -0.089 0.000 1.495 80 N CA 0.005 53.023 53.050 -0.052 0.000 0.883 80 N CB -0.153 38.312 38.487 -0.036 0.000 1.463 80 N HN -0.157 nan 8.380 nan 0.000 0.531 81 L N 0.512 121.694 121.223 -0.070 0.000 1.989 81 L HA -0.107 4.226 4.340 -0.011 0.000 0.211 81 L C 1.963 178.836 176.870 0.004 0.000 1.071 81 L CA 1.197 56.014 54.840 -0.038 0.000 0.749 81 L CB -0.192 41.901 42.059 0.057 0.000 0.890 81 L HN 0.331 nan 8.230 nan 0.000 0.431 82 K N -0.176 120.206 120.400 -0.029 0.000 2.281 82 K HA -0.143 4.170 4.320 -0.011 0.000 0.203 82 K C 1.979 178.552 176.600 -0.045 0.000 1.046 82 K CA 1.122 57.370 56.287 -0.065 0.000 0.938 82 K CB -0.338 31.981 32.500 -0.301 0.000 0.737 82 K HN 0.474 nan 8.250 nan 0.000 0.458 83 G N 0.361 109.108 108.800 -0.089 0.000 2.408 83 G HA2 -0.149 3.804 3.960 -0.011 0.000 0.213 83 G HA3 -0.149 3.804 3.960 -0.011 0.000 0.213 83 G C 1.437 176.241 174.900 -0.161 0.000 1.177 83 G CA 0.591 45.634 45.100 -0.094 0.000 0.802 83 G HN 0.163 nan 8.290 nan 0.000 0.533 84 T N 0.920 115.284 114.554 -0.317 0.000 2.833 84 T HA -0.030 4.313 4.350 -0.011 0.000 0.269 84 T C 1.735 176.137 174.700 -0.497 0.000 1.054 84 T CA 0.772 62.551 62.100 -0.535 0.000 1.135 84 T CB -0.286 68.049 68.868 -0.889 0.000 0.869 84 T HN 0.311 nan 8.240 nan 0.000 0.466 85 F N 0.573 120.472 119.950 -0.084 0.000 2.727 85 F HA 0.432 4.953 4.527 -0.011 0.000 0.302 85 F C 2.337 178.137 175.800 -0.000 0.000 1.097 85 F CA -0.358 57.614 58.000 -0.047 0.000 1.330 85 F CB -0.232 38.734 39.000 -0.057 0.000 1.084 85 F HN 0.073 nan 8.300 nan 0.000 0.578 86 A N 0.941 123.845 122.820 0.139 0.000 1.896 86 A HA -0.316 3.997 4.320 -0.011 0.000 0.220 86 A C 2.334 179.976 177.584 0.096 0.000 1.206 86 A CA 2.852 54.967 52.037 0.129 0.000 0.647 86 A CB -1.444 17.605 19.000 0.080 0.000 0.828 86 A HN 0.412 nan 8.150 nan 0.000 0.455 87 T N -1.207 113.380 114.554 0.055 0.000 2.833 87 T HA -0.060 4.283 4.350 -0.011 0.000 0.269 87 T C 1.797 176.509 174.700 0.020 0.000 1.054 87 T CA 1.413 63.528 62.100 0.025 0.000 1.135 87 T CB -0.452 68.417 68.868 0.002 0.000 0.869 87 T HN 0.327 nan 8.240 nan 0.000 0.466 88 L N 0.648 121.918 121.223 0.079 0.000 2.072 88 L HA -0.020 4.313 4.340 -0.011 0.000 0.205 88 L C 3.151 180.077 176.870 0.094 0.000 1.079 88 L CA 1.040 55.915 54.840 0.059 0.000 0.752 88 L CB -0.656 41.535 42.059 0.220 0.000 0.906 88 L HN 0.320 nan 8.230 nan 0.000 0.436 89 S N 0.041 115.846 115.700 0.176 0.000 2.353 89 S HA -0.246 4.217 4.470 -0.011 0.000 0.222 89 S C 1.817 176.440 174.600 0.038 0.000 1.035 89 S CA 1.750 60.083 58.200 0.223 0.000 1.025 89 S CB -0.132 63.215 63.200 0.246 0.000 0.902 89 S HN 0.418 nan 8.310 nan 0.000 0.440 90 E N 0.173 120.370 120.200 -0.004 0.000 2.118 90 E HA -0.183 4.160 4.350 -0.011 0.000 0.195 90 E C 2.054 178.569 176.600 -0.141 0.000 0.992 90 E CA 1.262 57.617 56.400 -0.075 0.000 0.804 90 E CB -0.272 29.414 29.700 -0.023 0.000 0.741 90 E HN 0.361 nan 8.360 nan 0.000 0.458 91 L N 0.595 121.730 121.223 -0.146 0.000 1.994 91 L HA -0.176 4.157 4.340 -0.011 0.000 0.208 91 L C 1.872 178.592 176.870 -0.250 0.000 1.071 91 L CA 2.049 56.757 54.840 -0.221 0.000 0.745 91 L CB -0.567 41.319 42.059 -0.289 0.000 0.892 91 L HN 0.122 nan 8.230 nan 0.000 0.431 92 H N -2.492 116.563 119.070 -0.025 0.000 2.457 92 H HA -0.153 4.395 4.556 -0.012 0.000 0.294 92 H C 2.329 177.596 175.328 -0.100 0.000 1.064 92 H CA 1.394 57.468 56.048 0.043 0.000 1.330 92 H CB -0.188 29.776 29.762 0.337 0.000 1.395 92 H HN 0.547 nan 8.280 nan 0.000 0.541 93 C N 0.324 119.405 119.300 -0.367 0.000 2.668 93 C HA -0.070 4.383 4.460 -0.011 0.000 0.283 93 C C 2.303 177.068 174.990 -0.376 0.000 1.317 93 C CA 0.738 59.353 59.018 -0.671 0.000 1.696 93 C CB -0.397 26.578 27.740 -1.275 0.000 2.138 93 C HN 0.542 nan 8.230 nan 0.000 0.520 94 D N 0.734 120.934 120.400 -0.334 0.000 2.097 94 D HA -0.088 4.546 4.640 -0.011 0.000 0.197 94 D C 2.149 178.172 176.300 -0.462 0.000 0.984 94 D CA 1.241 55.080 54.000 -0.268 0.000 0.826 94 D CB -0.309 40.420 40.800 -0.119 0.000 0.973 94 D HN 0.533 nan 8.370 nan 0.000 0.460 95 K N 0.375 120.548 120.400 -0.378 0.000 2.121 95 K HA 0.156 4.469 4.320 -0.011 0.000 0.203 95 K C 2.416 178.790 176.600 -0.378 0.000 1.041 95 K CA 0.166 56.252 56.287 -0.336 0.000 0.969 95 K CB -0.398 32.004 32.500 -0.164 0.000 0.799 95 K HN 0.169 nan 8.250 nan 0.000 0.456 96 L N 0.558 121.636 121.223 -0.243 0.000 2.418 96 L HA 0.053 4.386 4.340 -0.011 0.000 0.218 96 L C -0.112 176.800 176.870 0.069 0.000 1.125 96 L CA 0.202 55.008 54.840 -0.058 0.000 0.835 96 L CB -0.606 41.472 42.059 0.032 0.000 0.953 96 L HN 0.340 nan 8.230 nan 0.000 0.454 97 H N -0.747 118.374 119.070 0.086 0.000 2.713 97 H HA -0.112 4.439 4.556 -0.009 0.000 0.311 97 H C -0.228 175.235 175.328 0.224 0.000 1.175 97 H CA 0.196 56.321 56.048 0.128 0.000 1.143 97 H CB -2.078 27.751 29.762 0.112 0.000 1.434 97 H HN 0.067 nan 8.280 nan 0.000 0.418 98 V N 1.316 121.365 119.914 0.225 0.000 2.432 98 V HA 0.023 4.136 4.120 -0.011 0.000 0.271 98 V C 1.066 177.156 176.094 -0.008 0.000 1.046 98 V CA -0.493 61.766 62.300 -0.067 0.000 0.945 98 V CB 1.685 33.301 31.823 -0.345 0.000 0.992 98 V HN 0.281 nan 8.190 nan 0.000 0.471 99 D N 7.369 127.753 120.400 -0.026 0.000 2.382 99 D HA 0.112 4.745 4.640 -0.011 0.000 0.259 99 D C -1.484 174.503 176.300 -0.522 0.000 1.224 99 D CA -1.774 52.144 54.000 -0.136 0.000 0.894 99 D CB 1.666 42.466 40.800 -0.001 0.000 1.127 99 D HN 0.238 nan 8.370 nan 0.000 0.487 100 P HA -0.170 nan 4.420 nan 0.000 0.220 100 P C 0.946 177.862 177.300 -0.640 0.000 1.144 100 P CA 0.825 63.326 63.100 -0.999 0.000 0.800 100 P CB 0.267 31.527 31.700 -0.734 0.000 0.772 101 E N 0.079 120.054 120.200 -0.375 0.000 2.209 101 E HA -0.200 4.143 4.350 -0.011 0.000 0.196 101 E C 1.698 178.182 176.600 -0.193 0.000 0.993 101 E CA 1.312 57.590 56.400 -0.203 0.000 0.819 101 E CB -1.065 28.563 29.700 -0.120 0.000 0.745 101 E HN 0.162 nan 8.360 nan 0.000 0.477 102 N N -0.275 118.247 118.700 -0.296 0.000 2.223 102 N HA -0.143 4.590 4.740 -0.011 0.000 0.185 102 N C 1.405 176.824 175.510 -0.153 0.000 1.016 102 N CA 1.040 53.966 53.050 -0.208 0.000 0.863 102 N CB -0.342 38.000 38.487 -0.242 0.000 0.983 102 N HN 0.231 nan 8.380 nan 0.000 0.429 103 F N 1.751 121.634 119.950 -0.112 0.000 2.126 103 F HA -0.058 4.464 4.527 -0.009 0.000 0.299 103 F C 2.388 178.146 175.800 -0.069 0.000 1.096 103 F CA 0.765 58.700 58.000 -0.107 0.000 1.255 103 F CB -0.753 38.167 39.000 -0.133 0.000 0.997 103 F HN -0.012 nan 8.300 nan 0.000 0.479 104 R N 0.181 120.741 120.500 0.099 0.000 2.096 104 R HA -0.118 4.215 4.340 -0.011 0.000 0.235 104 R C 2.251 178.547 176.300 -0.006 0.000 1.127 104 R CA 1.172 57.301 56.100 0.047 0.000 0.968 104 R CB -0.740 29.570 30.300 0.016 0.000 0.861 104 R HN 0.336 nan 8.270 nan 0.000 0.440 105 L N 0.417 121.590 121.223 -0.084 0.000 2.017 105 L HA -0.189 4.144 4.340 -0.011 0.000 0.208 105 L C 2.433 179.256 176.870 -0.079 0.000 1.073 105 L CA 0.822 55.527 54.840 -0.224 0.000 0.745 105 L CB -0.477 41.308 42.059 -0.457 0.000 0.894 105 L HN 0.177 nan 8.230 nan 0.000 0.432 106 L N 0.327 121.548 121.223 -0.003 0.000 2.191 106 L HA -0.075 4.258 4.340 -0.011 0.000 0.212 106 L C 2.224 179.111 176.870 0.029 0.000 1.103 106 L CA 1.816 56.679 54.840 0.039 0.000 0.769 106 L CB -0.734 41.374 42.059 0.082 0.000 0.908 106 L HN 0.128 nan 8.230 nan 0.000 0.438 107 G N -1.091 107.739 108.800 0.050 0.000 2.421 107 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.217 107 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.217 107 G C 1.379 176.320 174.900 0.068 0.000 1.143 107 G CA 0.531 45.670 45.100 0.065 0.000 0.784 107 G HN 0.428 nan 8.290 nan 0.000 0.541 108 N N 0.320 119.059 118.700 0.066 0.000 2.354 108 N HA -0.037 4.696 4.740 -0.011 0.000 0.179 108 N C 2.206 177.770 175.510 0.089 0.000 1.021 108 N CA 0.509 53.611 53.050 0.088 0.000 0.887 108 N CB 0.011 38.551 38.487 0.089 0.000 0.974 108 N HN 0.164 nan 8.380 nan 0.000 0.437 109 V N 1.350 121.314 119.914 0.083 0.000 2.548 109 V HA -0.112 4.001 4.120 -0.011 0.000 0.249 109 V C 2.285 178.387 176.094 0.014 0.000 1.055 109 V CA 0.708 63.049 62.300 0.069 0.000 1.065 109 V CB -0.359 31.517 31.823 0.088 0.000 0.681 109 V HN 0.154 nan 8.190 nan 0.000 0.462 110 L N 0.133 121.351 121.223 -0.009 0.000 2.017 110 L HA -0.121 4.212 4.340 -0.011 0.000 0.208 110 L C 2.372 179.205 176.870 -0.061 0.000 1.073 110 L CA 1.983 56.786 54.840 -0.062 0.000 0.745 110 L CB -0.556 41.418 42.059 -0.141 0.000 0.894 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 V N -1.297 118.622 119.914 0.009 0.000 2.490 111 V HA -0.343 3.770 4.120 -0.011 0.000 0.250 111 V C 2.639 178.710 176.094 -0.038 0.000 1.061 111 V CA 1.735 64.061 62.300 0.043 0.000 1.064 111 V CB -0.860 31.102 31.823 0.232 0.000 0.670 111 V HN 0.631 nan 8.190 nan 0.000 0.461 112 C N -0.754 118.554 119.300 0.012 0.000 2.432 112 C HA -0.105 4.348 4.460 -0.011 0.000 0.277 112 C C 2.749 177.721 174.990 -0.030 0.000 1.249 112 C CA 0.898 59.923 59.018 0.012 0.000 1.725 112 C CB -0.767 26.984 27.740 0.019 0.000 2.028 112 C HN 0.439 nan 8.230 nan 0.000 0.477 113 V N 1.165 121.051 119.914 -0.047 0.000 2.287 113 V HA -0.246 3.867 4.120 -0.011 0.000 0.248 113 V C 2.349 178.407 176.094 -0.061 0.000 1.053 113 V CA 1.989 64.275 62.300 -0.023 0.000 1.027 113 V CB -0.688 31.110 31.823 -0.041 0.000 0.646 113 V HN 0.553 nan 8.190 nan 0.000 0.447 114 L N -0.080 121.013 121.223 -0.218 0.000 2.079 114 L HA -0.186 4.147 4.340 -0.011 0.000 0.210 114 L C 2.661 179.260 176.870 -0.451 0.000 1.081 114 L CA 1.594 56.246 54.840 -0.314 0.000 0.752 114 L CB -0.802 40.783 42.059 -0.790 0.000 0.896 114 L HN 0.394 nan 8.230 nan 0.000 0.433 115 A N -1.144 121.293 122.820 -0.639 0.000 1.897 115 A HA -0.230 4.083 4.320 -0.011 0.000 0.215 115 A C 2.278 179.877 177.584 0.025 0.000 1.181 115 A CA 1.234 53.127 52.037 -0.240 0.000 0.620 115 A CB -0.836 18.211 19.000 0.078 0.000 0.821 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 H N -1.717 117.310 119.070 -0.071 0.000 2.423 116 H HA -0.195 4.354 4.556 -0.011 0.000 0.297 116 H C 2.045 177.318 175.328 -0.093 0.000 1.075 116 H CA 2.013 58.030 56.048 -0.053 0.000 1.342 116 H CB -0.055 29.676 29.762 -0.051 0.000 1.395 116 H HN 0.727 nan 8.280 nan 0.000 0.530 117 H N -0.534 118.370 119.070 -0.277 0.000 2.343 117 H HA -0.045 4.504 4.556 -0.011 0.000 0.303 117 H C 1.425 176.388 175.328 -0.609 0.000 1.068 117 H CA 1.834 57.569 56.048 -0.522 0.000 1.359 117 H CB -0.205 29.180 29.762 -0.628 0.000 1.402 117 H HN 0.213 nan 8.280 nan 0.000 0.515 118 F N 0.061 119.934 119.950 -0.128 0.000 2.754 118 F HA 0.223 4.743 4.527 -0.012 0.000 0.297 118 F C 2.020 177.790 175.800 -0.050 0.000 1.122 118 F CA 0.510 58.462 58.000 -0.081 0.000 1.400 118 F CB -0.083 38.955 39.000 0.063 0.000 1.117 118 F HN 0.477 nan 8.300 nan 0.000 0.587 119 G N 1.927 110.767 108.800 0.067 0.000 2.622 119 G HA2 -0.472 3.482 3.960 -0.011 0.000 0.307 119 G HA3 -0.472 3.482 3.960 -0.011 0.000 0.307 119 G C 1.312 176.302 174.900 0.151 0.000 1.226 119 G CA 0.726 45.866 45.100 0.067 0.000 0.997 119 G HN 0.469 nan 8.290 nan 0.000 0.551 120 K N 1.201 121.663 120.400 0.103 0.000 2.442 120 K HA 0.066 4.379 4.320 -0.011 0.000 0.198 120 K C 2.014 178.693 176.600 0.131 0.000 1.042 120 K CA 2.014 58.364 56.287 0.105 0.000 0.958 120 K CB -0.007 32.531 32.500 0.064 0.000 0.766 120 K HN 0.621 nan 8.250 nan 0.000 0.474 121 E N 0.283 120.588 120.200 0.176 0.000 2.285 121 E HA -0.094 4.249 4.350 -0.011 0.000 0.194 121 E C -0.316 176.421 176.600 0.228 0.000 0.997 121 E CA 0.009 56.520 56.400 0.184 0.000 0.845 121 E CB 0.084 29.914 29.700 0.216 0.000 0.782 121 E HN 0.339 nan 8.360 nan 0.000 0.491 122 F N 3.028 123.040 119.950 0.103 0.000 2.661 122 F HA 0.091 4.611 4.527 -0.012 0.000 0.356 122 F C 0.107 175.950 175.800 0.072 0.000 1.244 122 F CA -0.298 57.749 58.000 0.079 0.000 1.290 122 F CB -0.608 38.459 39.000 0.111 0.000 1.677 122 F HN -0.175 nan 8.300 nan 0.000 0.649 123 T N 1.825 116.344 114.554 -0.058 0.000 2.856 123 T HA 0.138 4.481 4.350 -0.011 0.000 0.306 123 T C -1.521 173.074 174.700 -0.176 0.000 1.062 123 T CA -1.331 60.724 62.100 -0.075 0.000 1.083 123 T CB 1.060 69.907 68.868 -0.035 0.000 0.984 123 T HN 0.183 nan 8.240 nan 0.000 0.542 124 P HA -0.060 nan 4.420 nan 0.000 0.216 124 P C -1.471 175.758 177.300 -0.117 0.000 1.157 124 P CA 1.323 64.365 63.100 -0.096 0.000 0.880 124 P CB -1.101 30.578 31.700 -0.036 0.000 0.791 125 P HA -0.110 nan 4.420 nan 0.000 0.216 125 P C 1.574 178.814 177.300 -0.100 0.000 1.150 125 P CA 1.066 64.123 63.100 -0.072 0.000 0.837 125 P CB -0.409 31.264 31.700 -0.045 0.000 0.786 126 V N -0.122 119.697 119.914 -0.158 0.000 2.358 126 V HA -0.255 3.858 4.120 -0.011 0.000 0.246 126 V C 2.686 178.628 176.094 -0.253 0.000 1.047 126 V CA 1.826 64.027 62.300 -0.165 0.000 1.035 126 V CB -1.185 30.518 31.823 -0.199 0.000 0.658 126 V HN 0.197 nan 8.190 nan 0.000 0.452 127 Q N 0.092 119.557 119.800 -0.558 0.000 2.084 127 Q HA -0.231 4.102 4.340 -0.011 0.000 0.202 127 Q C 2.270 178.242 176.000 -0.047 0.000 0.978 127 Q CA 2.043 57.580 55.803 -0.443 0.000 0.844 127 Q CB -0.277 28.257 28.738 -0.340 0.000 0.898 127 Q HN 0.615 nan 8.270 nan 0.000 0.426 128 A N 0.938 123.720 122.820 -0.062 0.000 1.917 128 A HA -0.193 4.121 4.320 -0.011 0.000 0.219 128 A C 2.299 179.889 177.584 0.010 0.000 1.182 128 A CA 2.001 54.034 52.037 -0.007 0.000 0.633 128 A CB -1.051 17.936 19.000 -0.020 0.000 0.819 128 A HN 0.590 nan 8.150 nan 0.000 0.448 129 A N -1.795 121.014 122.820 -0.017 0.000 1.898 129 A HA -0.063 4.251 4.320 -0.011 0.000 0.216 129 A C 2.094 179.635 177.584 -0.072 0.000 1.181 129 A CA 1.529 53.528 52.037 -0.064 0.000 0.620 129 A CB -0.796 18.133 19.000 -0.118 0.000 0.819 129 A HN 0.569 nan 8.150 nan 0.000 0.442 130 Y N 0.293 120.621 120.300 0.047 0.000 2.274 130 Y HA -0.191 4.352 4.550 -0.012 0.000 0.290 130 Y C 2.809 178.785 175.900 0.126 0.000 1.145 130 Y CA 1.634 59.812 58.100 0.131 0.000 1.203 130 Y CB -0.035 38.589 38.460 0.273 0.000 0.984 130 Y HN 0.324 nan 8.280 nan 0.000 0.533 131 Q N 0.469 120.400 119.800 0.218 0.000 2.084 131 Q HA -0.197 4.136 4.340 -0.011 0.000 0.202 131 Q C 2.058 178.123 176.000 0.108 0.000 0.978 131 Q CA 1.467 57.366 55.803 0.160 0.000 0.844 131 Q CB -0.293 28.512 28.738 0.113 0.000 0.898 131 Q HN 0.502 nan 8.270 nan 0.000 0.426 132 K N -0.059 120.378 120.400 0.061 0.000 2.057 132 K HA -0.100 4.213 4.320 -0.011 0.000 0.207 132 K C 2.256 178.868 176.600 0.020 0.000 1.049 132 K CA 1.233 57.538 56.287 0.029 0.000 0.931 132 K CB -0.157 32.344 32.500 0.001 0.000 0.714 132 K HN -0.025 nan 8.250 nan 0.000 0.440 133 V N 1.498 121.414 119.914 0.003 0.000 2.220 133 V HA -0.262 3.851 4.120 -0.011 0.000 0.246 133 V C 2.410 178.548 176.094 0.074 0.000 1.049 133 V CA 2.117 64.407 62.300 -0.017 0.000 1.003 133 V CB -0.660 31.110 31.823 -0.089 0.000 0.634 133 V HN 0.272 nan 8.190 nan 0.000 0.444 134 V N -0.417 119.633 119.914 0.227 0.000 2.546 134 V HA -0.245 3.868 4.120 -0.011 0.000 0.254 134 V C 2.362 178.540 176.094 0.140 0.000 1.076 134 V CA 2.181 64.650 62.300 0.281 0.000 1.087 134 V CB -1.571 30.420 31.823 0.281 0.000 0.674 134 V HN 0.433 nan 8.190 nan 0.000 0.470 135 A N 1.192 124.070 122.820 0.096 0.000 1.897 135 A HA 0.175 4.488 4.320 -0.011 0.000 0.215 135 A C 2.406 180.009 177.584 0.033 0.000 1.181 135 A CA 1.624 53.698 52.037 0.063 0.000 0.620 135 A CB -1.398 17.635 19.000 0.056 0.000 0.821 135 A HN 0.682 nan 8.150 nan 0.000 0.443 136 G N -0.342 108.468 108.800 0.016 0.000 2.421 136 G HA2 -0.131 3.822 3.960 -0.011 0.000 0.216 136 G HA3 -0.131 3.822 3.960 -0.011 0.000 0.216 136 G C 1.508 176.389 174.900 -0.032 0.000 1.171 136 G CA 1.306 46.402 45.100 -0.008 0.000 0.775 136 G HN 0.299 nan 8.290 nan 0.000 0.543 137 V N 1.621 121.488 119.914 -0.078 0.000 2.343 137 V HA -0.139 3.974 4.120 -0.011 0.000 0.247 137 V C 3.330 179.258 176.094 -0.278 0.000 1.051 137 V CA 1.990 64.162 62.300 -0.214 0.000 1.036 137 V CB -0.861 30.754 31.823 -0.347 0.000 0.654 137 V HN 0.482 nan 8.190 nan 0.000 0.451 138 A N 0.349 123.093 122.820 -0.127 0.000 1.933 138 A HA -0.254 4.059 4.320 -0.011 0.000 0.218 138 A C 2.026 179.586 177.584 -0.040 0.000 1.175 138 A CA 2.315 54.297 52.037 -0.092 0.000 0.628 138 A CB -0.737 18.300 19.000 0.063 0.000 0.814 138 A HN 0.610 nan 8.150 nan 0.000 0.444 139 N N 0.281 118.979 118.700 -0.004 0.000 2.142 139 N HA -0.021 4.712 4.740 -0.011 0.000 0.186 139 N C 1.862 177.412 175.510 0.068 0.000 1.023 139 N CA 1.529 54.607 53.050 0.047 0.000 0.852 139 N CB -0.425 38.089 38.487 0.043 0.000 0.998 139 N HN 0.453 nan 8.380 nan 0.000 0.424 140 A N 0.819 123.650 122.820 0.019 0.000 1.883 140 A HA -0.120 4.193 4.320 -0.011 0.000 0.217 140 A C 2.140 179.782 177.584 0.097 0.000 1.186 140 A CA 1.136 53.225 52.037 0.087 0.000 0.624 140 A CB -0.932 18.206 19.000 0.230 0.000 0.822 140 A HN 0.278 nan 8.150 nan 0.000 0.444 141 L N -1.336 119.810 121.223 -0.129 0.000 2.265 141 L HA -0.141 4.192 4.340 -0.011 0.000 0.215 141 L C 2.587 179.591 176.870 0.223 0.000 1.117 141 L CA 0.891 55.634 54.840 -0.162 0.000 0.782 141 L CB -0.230 41.312 42.059 -0.862 0.000 0.914 141 L HN 0.492 nan 8.230 nan 0.000 0.441 142 A N -2.494 120.475 122.820 0.249 0.000 2.303 142 A HA -0.085 4.228 4.320 -0.011 0.000 0.217 142 A C 1.969 179.773 177.584 0.367 0.000 1.205 142 A CA -0.140 52.081 52.037 0.306 0.000 0.875 142 A CB -0.601 18.433 19.000 0.056 0.000 0.910 142 A HN 0.404 nan 8.150 nan 0.000 0.501 143 H N 0.878 120.079 119.070 0.218 0.000 2.460 143 H HA -0.039 4.511 4.556 -0.010 0.000 0.297 143 H C 0.453 175.901 175.328 0.200 0.000 1.103 143 H CA 1.512 57.664 56.048 0.174 0.000 1.292 143 H CB 0.205 30.042 29.762 0.126 0.000 1.376 143 H HN 0.410 nan 8.280 nan 0.000 0.531 144 K N 0.033 120.525 120.400 0.153 0.000 2.593 144 K HA 0.091 4.404 4.320 -0.011 0.000 0.208 144 K C -0.906 175.790 176.600 0.159 0.000 1.051 144 K CA -0.321 56.009 56.287 0.071 0.000 1.111 144 K CB 0.488 33.044 32.500 0.093 0.000 0.849 144 K HN 0.147 nan 8.250 nan 0.000 0.479 145 Y N 1.188 121.528 120.300 0.065 0.000 2.304 145 Y HA 0.073 4.615 4.550 -0.014 0.000 0.327 145 Y C 0.851 176.769 175.900 0.029 0.000 1.209 145 Y CA 0.135 58.241 58.100 0.010 0.000 1.299 145 Y CB 0.668 39.139 38.460 0.017 0.000 1.249 145 Y HN 0.284 nan 8.280 nan 0.000 0.519 146 H N 0.000 119.141 119.070 0.118 0.000 2.539 146 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 146 H CA 0.000 56.089 56.048 0.069 0.000 1.023 146 H CB 0.000 29.774 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496