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 1xz4_1_D 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 0.000 176.132 176.094 0.064 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 2 H N 4.660 123.709 119.070 -0.035 0.000 3.109 2 H HA 0.548 5.105 4.556 0.001 0.000 0.266 2 H C -0.882 174.421 175.328 -0.041 0.000 1.334 2 H CA -0.188 55.839 56.048 -0.035 0.000 1.456 2 H CB 0.409 30.155 29.762 -0.026 0.000 1.587 2 H HN 0.555 nan 8.280 nan 0.000 0.500 3 L N 3.780 124.863 121.223 -0.234 0.000 2.334 3 L HA 0.250 4.591 4.340 0.002 0.000 0.272 3 L C 1.064 177.716 176.870 -0.364 0.000 1.020 3 L CA -0.986 53.688 54.840 -0.277 0.000 0.812 3 L CB 1.822 43.773 42.059 -0.180 0.000 1.264 3 L HN 0.534 nan 8.230 nan 0.000 0.439 4 T N -2.181 112.190 114.554 -0.305 0.000 2.868 4 T HA 0.212 4.563 4.350 0.002 0.000 0.292 4 T C -1.926 172.687 174.700 -0.146 0.000 1.028 4 T CA -1.524 60.441 62.100 -0.226 0.000 1.059 4 T CB 1.203 69.975 68.868 -0.160 0.000 0.991 4 T HN 0.364 nan 8.240 nan 0.000 0.531 5 P HA -0.044 nan 4.420 nan 0.000 0.221 5 P C 1.375 178.633 177.300 -0.070 0.000 1.145 5 P CA 0.767 63.821 63.100 -0.077 0.000 0.795 5 P CB 0.122 31.789 31.700 -0.055 0.000 0.775 6 E N -0.397 119.761 120.200 -0.070 0.000 2.230 6 E HA -0.092 4.258 4.350 0.002 0.000 0.192 6 E C 1.833 178.392 176.600 -0.069 0.000 0.987 6 E CA 0.749 57.114 56.400 -0.058 0.000 0.841 6 E CB -0.111 29.560 29.700 -0.048 0.000 0.783 6 E HN 0.441 nan 8.360 nan 0.000 0.481 7 E N 0.763 120.908 120.200 -0.092 0.000 2.046 7 E HA -0.115 4.236 4.350 0.002 0.000 0.190 7 E C 2.088 178.616 176.600 -0.120 0.000 0.982 7 E CA 0.554 56.891 56.400 -0.105 0.000 0.800 7 E CB 0.062 29.686 29.700 -0.126 0.000 0.756 7 E HN -0.030 nan 8.360 nan 0.000 0.449 8 K N 0.922 121.249 120.400 -0.122 0.000 2.103 8 K HA -0.140 4.181 4.320 0.002 0.000 0.207 8 K C 2.021 178.564 176.600 -0.095 0.000 1.048 8 K CA 1.478 57.690 56.287 -0.126 0.000 0.930 8 K CB -0.030 32.403 32.500 -0.112 0.000 0.716 8 K HN -0.014 nan 8.250 nan 0.000 0.444 9 S N 0.620 116.279 115.700 -0.069 0.000 2.406 9 S HA -0.035 4.436 4.470 0.002 0.000 0.228 9 S C 2.084 176.671 174.600 -0.023 0.000 1.020 9 S CA 0.923 59.099 58.200 -0.040 0.000 0.965 9 S CB -0.099 63.082 63.200 -0.032 0.000 0.798 9 S HN 0.493 nan 8.310 nan 0.000 0.488 10 A N 1.361 124.162 122.820 -0.032 0.000 1.898 10 A HA 0.010 4.331 4.320 0.002 0.000 0.216 10 A C 2.321 179.926 177.584 0.035 0.000 1.181 10 A CA 1.216 53.252 52.037 -0.003 0.000 0.620 10 A CB -0.869 18.122 19.000 -0.017 0.000 0.819 10 A HN 0.323 nan 8.150 nan 0.000 0.442 11 V N 0.706 120.589 119.914 -0.050 0.000 2.295 11 V HA -0.258 3.863 4.120 0.002 0.000 0.246 11 V C 3.052 179.196 176.094 0.083 0.000 1.049 11 V CA 2.583 64.808 62.300 -0.126 0.000 1.024 11 V CB -1.321 30.244 31.823 -0.431 0.000 0.648 11 V HN 0.843 nan 8.190 nan 0.000 0.447 12 T N -1.276 113.298 114.554 0.033 0.000 2.857 12 T HA -0.062 4.289 4.350 0.002 0.000 0.266 12 T C 1.926 176.716 174.700 0.150 0.000 1.048 12 T CA 1.293 63.452 62.100 0.098 0.000 1.139 12 T CB -0.447 68.435 68.868 0.024 0.000 0.874 12 T HN 0.448 nan 8.240 nan 0.000 0.455 13 A N 1.239 124.117 122.820 0.097 0.000 1.933 13 A HA 0.161 4.482 4.320 0.002 0.000 0.218 13 A C 2.295 179.932 177.584 0.090 0.000 1.175 13 A CA 1.382 53.466 52.037 0.079 0.000 0.628 13 A CB -0.839 18.186 19.000 0.041 0.000 0.814 13 A HN 0.456 nan 8.150 nan 0.000 0.444 14 L N -1.509 119.787 121.223 0.123 0.000 2.072 14 L HA -0.042 4.299 4.340 0.002 0.000 0.205 14 L C 2.251 179.197 176.870 0.126 0.000 1.079 14 L CA 1.426 56.279 54.840 0.021 0.000 0.752 14 L CB -0.482 41.606 42.059 0.048 0.000 0.906 14 L HN 0.677 nan 8.230 nan 0.000 0.436 15 W N 0.373 121.761 121.300 0.145 0.000 2.350 15 W HA -0.170 4.490 4.660 0.001 0.000 0.289 15 W C 1.876 178.477 176.519 0.137 0.000 1.215 15 W CA 1.262 58.720 57.345 0.189 0.000 1.236 15 W CB -0.285 29.306 29.460 0.218 0.000 1.130 15 W HN 0.388 nan 8.180 nan 0.000 0.541 16 G N 0.547 109.449 108.800 0.169 0.000 2.498 16 G HA2 -0.269 3.692 3.960 0.002 0.000 0.219 16 G HA3 -0.269 3.692 3.960 0.002 0.000 0.219 16 G C 1.427 176.342 174.900 0.026 0.000 1.119 16 G CA 0.647 45.797 45.100 0.083 0.000 0.766 16 G HN 0.280 nan 8.290 nan 0.000 0.552 17 K N -0.296 120.131 120.400 0.046 0.000 2.374 17 K HA 0.235 4.556 4.320 0.002 0.000 0.196 17 K C -0.061 176.597 176.600 0.097 0.000 1.023 17 K CA -0.261 56.098 56.287 0.120 0.000 1.103 17 K CB 1.216 33.870 32.500 0.258 0.000 0.848 17 K HN 0.106 nan 8.250 nan 0.000 0.528 18 V N 2.980 122.823 119.914 -0.118 0.000 2.461 18 V HA 0.033 4.154 4.120 0.002 0.000 0.275 18 V C 0.097 175.980 176.094 -0.351 0.000 1.047 18 V CA -0.838 61.257 62.300 -0.340 0.000 0.955 18 V CB 0.913 32.229 31.823 -0.844 0.000 0.988 18 V HN 0.228 nan 8.190 nan 0.000 0.471 19 N N 4.504 123.027 118.700 -0.296 0.000 2.415 19 N HA 0.026 4.767 4.740 0.002 0.000 0.250 19 N C 0.948 176.324 175.510 -0.224 0.000 1.127 19 N CA 0.156 53.081 53.050 -0.207 0.000 0.945 19 N CB 1.482 39.876 38.487 -0.156 0.000 1.196 19 N HN 0.580 nan 8.380 nan 0.000 0.499 20 V N 1.965 121.772 119.914 -0.178 0.000 2.490 20 V HA -0.156 3.965 4.120 0.002 0.000 0.250 20 V C 1.228 177.291 176.094 -0.052 0.000 1.061 20 V CA 1.663 63.900 62.300 -0.105 0.000 1.064 20 V CB -0.263 31.595 31.823 0.058 0.000 0.670 20 V HN 0.377 nan 8.190 nan 0.000 0.461 21 D N 0.564 120.936 120.400 -0.047 0.000 2.087 21 D HA -0.185 4.456 4.640 0.002 0.000 0.192 21 D C 2.177 178.443 176.300 -0.058 0.000 0.993 21 D CA 2.156 56.137 54.000 -0.032 0.000 0.828 21 D CB -0.381 40.404 40.800 -0.024 0.000 0.968 21 D HN 0.676 nan 8.370 nan 0.000 0.448 22 E N -0.005 120.141 120.200 -0.090 0.000 2.049 22 E HA -0.152 4.199 4.350 0.002 0.000 0.198 22 E C 2.228 178.755 176.600 -0.122 0.000 1.007 22 E CA 0.886 57.224 56.400 -0.103 0.000 0.809 22 E CB 0.043 29.660 29.700 -0.138 0.000 0.749 22 E HN 0.017 nan 8.360 nan 0.000 0.450 23 V N 0.348 120.157 119.914 -0.176 0.000 2.343 23 V HA -0.210 3.911 4.120 0.002 0.000 0.247 23 V C 2.268 178.303 176.094 -0.098 0.000 1.051 23 V CA 1.906 64.097 62.300 -0.180 0.000 1.036 23 V CB -0.884 30.783 31.823 -0.260 0.000 0.654 23 V HN 0.447 nan 8.190 nan 0.000 0.451 24 G N 0.109 108.872 108.800 -0.061 0.000 2.446 24 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 24 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 24 G C 1.641 176.516 174.900 -0.042 0.000 1.168 24 G CA 0.977 46.058 45.100 -0.032 0.000 0.771 24 G HN 0.577 nan 8.290 nan 0.000 0.551 25 G N 0.549 109.326 108.800 -0.039 0.000 2.418 25 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 25 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 25 G C 1.589 176.464 174.900 -0.041 0.000 1.158 25 G CA 1.347 46.427 45.100 -0.033 0.000 0.771 25 G HN 0.523 nan 8.290 nan 0.000 0.545 26 E N 0.845 121.016 120.200 -0.049 0.000 2.058 26 E HA -0.023 4.328 4.350 0.002 0.000 0.194 26 E C 2.682 179.253 176.600 -0.049 0.000 0.997 26 E CA 1.618 57.990 56.400 -0.046 0.000 0.801 26 E CB -0.489 29.181 29.700 -0.050 0.000 0.746 26 E HN 0.298 nan 8.360 nan 0.000 0.450 27 A N 0.385 123.171 122.820 -0.057 0.000 1.877 27 A HA -0.137 4.184 4.320 0.002 0.000 0.216 27 A C 2.215 179.769 177.584 -0.050 0.000 1.186 27 A CA 1.541 53.545 52.037 -0.055 0.000 0.620 27 A CB -0.876 18.082 19.000 -0.069 0.000 0.822 27 A HN 0.393 nan 8.150 nan 0.000 0.443 28 L N 0.054 121.242 121.223 -0.059 0.000 2.083 28 L HA -0.000 4.341 4.340 0.002 0.000 0.209 28 L C 2.408 179.227 176.870 -0.086 0.000 1.083 28 L CA 2.163 56.958 54.840 -0.075 0.000 0.752 28 L CB -0.987 41.016 42.059 -0.093 0.000 0.899 28 L HN 0.322 nan 8.230 nan 0.000 0.433 29 G N -0.970 107.789 108.800 -0.068 0.000 2.421 29 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 29 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 29 G C 1.758 176.620 174.900 -0.063 0.000 1.171 29 G CA 0.654 45.716 45.100 -0.063 0.000 0.775 29 G HN 0.354 nan 8.290 nan 0.000 0.543 30 R N -0.513 119.952 120.500 -0.058 0.000 2.096 30 R HA -0.009 4.332 4.340 0.002 0.000 0.235 30 R C 2.495 178.761 176.300 -0.057 0.000 1.127 30 R CA 1.089 57.149 56.100 -0.067 0.000 0.968 30 R CB -0.497 29.767 30.300 -0.061 0.000 0.861 30 R HN 0.385 nan 8.270 nan 0.000 0.440 31 L N 1.152 122.364 121.223 -0.019 0.000 2.012 31 L HA -0.172 4.169 4.340 0.002 0.000 0.210 31 L C 1.913 178.775 176.870 -0.013 0.000 1.073 31 L CA 1.731 56.598 54.840 0.045 0.000 0.748 31 L CB -0.302 41.776 42.059 0.032 0.000 0.891 31 L HN 0.128 nan 8.230 nan 0.000 0.431 32 L N -1.749 119.438 121.223 -0.059 0.000 2.201 32 L HA -0.154 4.187 4.340 0.002 0.000 0.212 32 L C 2.301 179.116 176.870 -0.092 0.000 1.105 32 L CA 0.604 55.402 54.840 -0.071 0.000 0.775 32 L CB -0.476 41.535 42.059 -0.079 0.000 0.913 32 L HN 0.156 nan 8.230 nan 0.000 0.440 33 V N -1.159 118.693 119.914 -0.104 0.000 2.346 33 V HA -0.156 3.965 4.120 0.002 0.000 0.244 33 V C 2.246 178.223 176.094 -0.195 0.000 1.037 33 V CA 1.164 63.393 62.300 -0.118 0.000 1.029 33 V CB 0.209 31.971 31.823 -0.102 0.000 0.663 33 V HN 0.150 nan 8.190 nan 0.000 0.454 34 V N -1.454 118.283 119.914 -0.295 0.000 2.591 34 V HA -0.082 4.039 4.120 0.002 0.000 0.249 34 V C 0.697 176.339 176.094 -0.754 0.000 1.053 34 V CA 1.206 63.180 62.300 -0.543 0.000 1.068 34 V CB -0.504 30.866 31.823 -0.753 0.000 0.689 34 V HN 0.612 nan 8.190 nan 0.000 0.462 35 Y N -0.933 119.138 120.300 -0.382 0.000 2.837 35 Y HA 0.396 4.947 4.550 0.001 0.000 0.356 35 Y C -1.850 173.521 175.900 -0.882 0.000 1.035 35 Y CA -2.761 54.809 58.100 -0.882 0.000 1.165 35 Y CB 0.432 38.294 38.460 -0.997 0.000 1.147 35 Y HN 0.150 nan 8.280 nan 0.000 0.628 36 P HA -0.223 nan 4.420 nan 0.000 0.217 36 P C 1.316 178.613 177.300 -0.004 0.000 1.148 36 P CA 2.068 65.113 63.100 -0.092 0.000 0.834 36 P CB -0.054 31.682 31.700 0.060 0.000 0.783 37 W N -0.288 121.060 121.300 0.081 0.000 2.468 37 W HA -0.118 4.543 4.660 0.001 0.000 0.262 37 W C 1.442 177.987 176.519 0.042 0.000 1.241 37 W CA 1.440 58.808 57.345 0.039 0.000 1.232 37 W CB -2.488 26.988 29.460 0.028 0.000 1.124 37 W HN -0.053 nan 8.180 nan 0.000 0.597 38 T N -1.740 112.741 114.554 -0.120 0.000 3.051 38 T HA -0.130 4.221 4.350 0.002 0.000 0.269 38 T C 1.479 176.335 174.700 0.259 0.000 1.127 38 T CA 1.333 63.518 62.100 0.142 0.000 1.107 38 T CB -0.470 68.469 68.868 0.119 0.000 0.898 38 T HN 0.473 nan 8.240 nan 0.000 0.517 39 Q N 0.990 120.871 119.800 0.135 0.000 2.364 39 Q HA -0.061 4.280 4.340 0.002 0.000 0.207 39 Q C 2.553 178.596 176.000 0.071 0.000 0.970 39 Q CA 0.919 56.829 55.803 0.178 0.000 0.888 39 Q CB -0.250 28.542 28.738 0.090 0.000 0.951 39 Q HN 0.753 nan 8.270 nan 0.000 0.469 40 R N -0.020 120.400 120.500 -0.134 0.000 2.127 40 R HA -0.153 4.188 4.340 0.002 0.000 0.238 40 R C 1.113 177.119 176.300 -0.490 0.000 1.134 40 R CA 1.539 57.429 56.100 -0.349 0.000 0.975 40 R CB -0.504 29.476 30.300 -0.533 0.000 0.865 40 R HN 0.222 nan 8.270 nan 0.000 0.447 41 F N -0.172 119.619 119.950 -0.265 0.000 2.780 41 F HA 0.195 4.723 4.527 0.001 0.000 0.299 41 F C 0.537 175.764 175.800 -0.956 0.000 1.146 41 F CA 0.176 57.794 58.000 -0.636 0.000 1.428 41 F CB 0.288 38.735 39.000 -0.921 0.000 1.115 41 F HN -0.097 nan 8.300 nan 0.000 0.583 42 F N -0.447 119.418 119.950 -0.142 0.000 2.850 42 F HA 0.228 4.756 4.527 0.001 0.000 0.329 42 F C 1.378 177.052 175.800 -0.210 0.000 1.182 42 F CA -0.551 57.193 58.000 -0.427 0.000 1.270 42 F CB -0.441 38.195 39.000 -0.607 0.000 0.979 42 F HN -0.063 nan 8.300 nan 0.000 0.506 43 E N 0.279 120.475 120.200 -0.007 0.000 2.160 43 E HA -0.204 4.147 4.350 0.002 0.000 0.195 43 E C 2.217 178.891 176.600 0.122 0.000 0.991 43 E CA 1.642 58.074 56.400 0.053 0.000 0.810 43 E CB -0.125 29.581 29.700 0.010 0.000 0.742 43 E HN 0.414 nan 8.360 nan 0.000 0.466 44 S N 0.047 115.834 115.700 0.145 0.000 2.547 44 S HA -0.055 4.416 4.470 0.002 0.000 0.235 44 S C 1.466 176.318 174.600 0.419 0.000 0.980 44 S CA 0.410 58.750 58.200 0.233 0.000 0.941 44 S CB -0.524 62.807 63.200 0.220 0.000 0.763 44 S HN 0.253 nan 8.310 nan 0.000 0.532 45 F N 1.678 121.690 119.950 0.104 0.000 2.776 45 F HA 0.345 4.873 4.527 0.002 0.000 0.300 45 F C 1.847 177.684 175.800 0.061 0.000 1.116 45 F CA -0.030 58.026 58.000 0.093 0.000 1.375 45 F CB 0.246 39.325 39.000 0.132 0.000 1.109 45 F HN 0.584 nan 8.300 nan 0.000 0.585 46 G N 0.750 109.691 108.800 0.235 0.000 2.482 46 G HA2 -0.272 3.689 3.960 0.002 0.000 0.214 46 G HA3 -0.272 3.689 3.960 0.002 0.000 0.214 46 G C -1.172 173.800 174.900 0.119 0.000 1.271 46 G CA -0.561 44.620 45.100 0.135 0.000 0.944 46 G HN 0.134 nan 8.290 nan 0.000 0.568 47 D N 0.607 121.056 120.400 0.081 0.000 2.401 47 D HA 0.438 5.079 4.640 0.002 0.000 0.254 47 D C 1.058 177.397 176.300 0.065 0.000 1.192 47 D CA 0.316 54.353 54.000 0.062 0.000 0.885 47 D CB 0.160 40.984 40.800 0.041 0.000 1.147 47 D HN 0.544 nan 8.370 nan 0.000 0.478 48 L N 3.096 124.355 121.223 0.060 0.000 3.291 48 L HA 0.122 4.463 4.340 0.002 0.000 0.307 48 L C 1.506 178.395 176.870 0.031 0.000 1.303 48 L CA -0.236 54.633 54.840 0.049 0.000 0.949 48 L CB 0.286 42.384 42.059 0.065 0.000 1.375 48 L HN 0.371 nan 8.230 nan 0.000 0.596 49 S N -1.821 113.895 115.700 0.027 0.000 2.446 49 S HA 0.030 4.501 4.470 0.002 0.000 0.225 49 S C 0.998 175.604 174.600 0.011 0.000 1.016 49 S CA 0.635 58.847 58.200 0.020 0.000 0.943 49 S CB -0.196 63.016 63.200 0.019 0.000 0.786 49 S HN 0.468 nan 8.310 nan 0.000 0.508 50 T N -2.587 111.971 114.554 0.006 0.000 2.906 50 T HA 0.593 4.944 4.350 0.002 0.000 0.295 50 T C -2.706 171.989 174.700 -0.009 0.000 1.075 50 T CA -1.913 60.185 62.100 -0.002 0.000 1.005 50 T CB 1.579 70.446 68.868 -0.002 0.000 1.136 50 T HN -0.246 nan 8.240 nan 0.000 0.498 51 P HA -0.103 nan 4.420 nan 0.000 0.216 51 P C 1.000 178.288 177.300 -0.020 0.000 1.153 51 P CA 1.163 64.247 63.100 -0.026 0.000 0.858 51 P CB 0.041 31.721 31.700 -0.033 0.000 0.789 52 D N -0.897 119.494 120.400 -0.015 0.000 2.144 52 D HA -0.088 4.553 4.640 0.002 0.000 0.200 52 D C 1.960 178.256 176.300 -0.006 0.000 0.978 52 D CA 1.403 55.397 54.000 -0.011 0.000 0.833 52 D CB -0.579 40.216 40.800 -0.009 0.000 0.961 52 D HN 0.100 nan 8.370 nan 0.000 0.470 53 A N 0.883 123.702 122.820 -0.001 0.000 1.930 53 A HA -0.102 4.219 4.320 0.002 0.000 0.217 53 A C 2.550 180.140 177.584 0.010 0.000 1.175 53 A CA 0.984 53.025 52.037 0.007 0.000 0.627 53 A CB -0.623 18.385 19.000 0.013 0.000 0.815 53 A HN 0.123 nan 8.150 nan 0.000 0.443 54 V N -0.050 119.866 119.914 0.004 0.000 2.270 54 V HA -0.248 3.873 4.120 0.002 0.000 0.245 54 V C 2.605 178.697 176.094 -0.005 0.000 1.043 54 V CA 1.940 64.241 62.300 0.003 0.000 1.014 54 V CB -0.649 31.165 31.823 -0.015 0.000 0.645 54 V HN 0.492 nan 8.190 nan 0.000 0.447 55 M N 0.553 120.145 119.600 -0.014 0.000 2.374 55 M HA -0.005 4.476 4.480 0.002 0.000 0.264 55 M C 2.113 178.406 176.300 -0.012 0.000 1.067 55 M CA 1.696 56.985 55.300 -0.018 0.000 1.103 55 M CB -1.596 30.991 32.600 -0.022 0.000 1.402 55 M HN 0.451 nan 8.290 nan 0.000 0.444 56 G N -0.012 108.783 108.800 -0.008 0.000 2.683 56 G HA2 -0.100 3.861 3.960 0.002 0.000 0.213 56 G HA3 -0.100 3.861 3.960 0.002 0.000 0.213 56 G C 0.760 175.657 174.900 -0.005 0.000 1.142 56 G CA -0.223 44.872 45.100 -0.007 0.000 0.793 56 G HN 0.402 nan 8.290 nan 0.000 0.534 57 N N 1.670 120.372 118.700 0.003 0.000 2.434 57 N HA 0.049 4.790 4.740 0.002 0.000 0.268 57 N C -1.048 174.451 175.510 -0.017 0.000 1.256 57 N CA -1.281 51.772 53.050 0.005 0.000 0.914 57 N CB 1.892 40.403 38.487 0.039 0.000 1.088 57 N HN 0.027 nan 8.380 nan 0.000 0.478 58 P HA -0.101 nan 4.420 nan 0.000 0.220 58 P C 0.535 177.774 177.300 -0.101 0.000 1.148 58 P CA 1.272 64.340 63.100 -0.055 0.000 0.803 58 P CB 0.461 32.130 31.700 -0.051 0.000 0.782 59 K N -0.499 119.790 120.400 -0.184 0.000 2.228 59 K HA 0.002 4.323 4.320 0.002 0.000 0.202 59 K C 2.093 178.526 176.600 -0.279 0.000 1.051 59 K CA 0.551 56.580 56.287 -0.430 0.000 0.960 59 K CB -0.514 31.437 32.500 -0.915 0.000 0.743 59 K HN -0.057 nan 8.250 nan 0.000 0.458 60 V N 1.851 121.755 119.914 -0.017 0.000 2.358 60 V HA -0.242 3.879 4.120 0.002 0.000 0.246 60 V C 1.972 178.110 176.094 0.073 0.000 1.047 60 V CA 1.657 64.041 62.300 0.140 0.000 1.035 60 V CB -0.272 31.600 31.823 0.082 0.000 0.658 60 V HN 0.270 nan 8.190 nan 0.000 0.452 61 K N 0.265 120.675 120.400 0.016 0.000 2.057 61 K HA -0.116 4.205 4.320 0.002 0.000 0.207 61 K C 2.300 178.914 176.600 0.022 0.000 1.049 61 K CA 1.506 57.797 56.287 0.006 0.000 0.931 61 K CB -0.423 32.071 32.500 -0.011 0.000 0.714 61 K HN 0.463 nan 8.250 nan 0.000 0.440 62 A N 1.199 124.028 122.820 0.014 0.000 1.902 62 A HA -0.214 4.107 4.320 0.002 0.000 0.217 62 A C 1.999 179.657 177.584 0.123 0.000 1.181 62 A CA 1.734 53.792 52.037 0.036 0.000 0.623 62 A CB -0.726 18.269 19.000 -0.009 0.000 0.818 62 A HN 0.333 nan 8.150 nan 0.000 0.443 63 H N -0.112 118.992 119.070 0.058 0.000 2.389 63 H HA -0.008 4.548 4.556 0.002 0.000 0.299 63 H C 2.155 177.567 175.328 0.140 0.000 1.081 63 H CA 1.484 57.635 56.048 0.171 0.000 1.345 63 H CB -0.654 29.341 29.762 0.388 0.000 1.393 63 H HN 0.330 nan 8.280 nan 0.000 0.520 64 G N 0.318 109.132 108.800 0.023 0.000 2.432 64 G HA2 -0.297 3.664 3.960 0.002 0.000 0.219 64 G HA3 -0.297 3.664 3.960 0.002 0.000 0.219 64 G C 1.739 176.627 174.900 -0.020 0.000 1.135 64 G CA 0.788 45.855 45.100 -0.055 0.000 0.767 64 G HN 0.471 nan 8.290 nan 0.000 0.550 65 K N 0.417 120.830 120.400 0.021 0.000 2.057 65 K HA -0.042 4.279 4.320 0.002 0.000 0.206 65 K C 2.391 179.034 176.600 0.073 0.000 1.050 65 K CA 1.418 57.732 56.287 0.045 0.000 0.935 65 K CB -0.163 32.363 32.500 0.043 0.000 0.715 65 K HN 0.231 nan 8.250 nan 0.000 0.439 66 K N 0.227 120.674 120.400 0.079 0.000 2.026 66 K HA -0.090 4.231 4.320 0.002 0.000 0.208 66 K C 1.895 178.554 176.600 0.099 0.000 1.048 66 K CA 1.351 57.704 56.287 0.110 0.000 0.929 66 K CB -0.016 32.590 32.500 0.177 0.000 0.713 66 K HN -0.020 nan 8.250 nan 0.000 0.439 67 V N 0.808 120.728 119.914 0.010 0.000 2.295 67 V HA -0.223 3.898 4.120 0.002 0.000 0.246 67 V C 2.143 178.315 176.094 0.130 0.000 1.049 67 V CA 1.517 63.834 62.300 0.029 0.000 1.024 67 V CB -0.357 31.404 31.823 -0.103 0.000 0.648 67 V HN 0.297 nan 8.190 nan 0.000 0.447 68 L N 0.809 122.106 121.223 0.123 0.000 2.217 68 L HA 0.072 4.413 4.340 0.002 0.000 0.211 68 L C 2.334 179.411 176.870 0.345 0.000 1.107 68 L CA 1.941 56.926 54.840 0.241 0.000 0.783 68 L CB -1.112 41.058 42.059 0.184 0.000 0.919 68 L HN 0.308 nan 8.230 nan 0.000 0.442 69 G N -1.276 107.666 108.800 0.237 0.000 2.422 69 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 69 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 69 G C 1.620 176.652 174.900 0.219 0.000 1.146 69 G CA 0.680 45.914 45.100 0.223 0.000 0.769 69 G HN 0.519 nan 8.290 nan 0.000 0.547 70 A N 0.205 123.158 122.820 0.222 0.000 1.969 70 A HA 0.134 4.455 4.320 0.002 0.000 0.218 70 A C 2.121 179.901 177.584 0.327 0.000 1.169 70 A CA 1.371 53.547 52.037 0.231 0.000 0.635 70 A CB -0.467 18.686 19.000 0.255 0.000 0.810 70 A HN 0.386 nan 8.150 nan 0.000 0.445 71 F N 0.609 120.676 119.950 0.194 0.000 2.113 71 F HA -0.118 4.410 4.527 0.001 0.000 0.297 71 F C 2.680 178.511 175.800 0.051 0.000 1.103 71 F CA 1.754 59.845 58.000 0.152 0.000 1.248 71 F CB -0.403 38.642 39.000 0.075 0.000 0.999 71 F HN 0.223 nan 8.300 nan 0.000 0.475 72 S N -0.008 115.830 115.700 0.230 0.000 2.383 72 S HA -0.217 4.254 4.470 0.002 0.000 0.229 72 S C 1.789 176.369 174.600 -0.033 0.000 1.030 72 S CA 1.826 60.086 58.200 0.100 0.000 1.002 72 S CB -0.613 62.889 63.200 0.503 0.000 0.829 72 S HN 0.480 nan 8.310 nan 0.000 0.467 73 D N 0.636 121.045 120.400 0.016 0.000 2.144 73 D HA -0.029 4.612 4.640 0.002 0.000 0.199 73 D C 2.056 178.293 176.300 -0.104 0.000 0.984 73 D CA 1.216 55.198 54.000 -0.029 0.000 0.834 73 D CB -0.947 39.827 40.800 -0.042 0.000 0.955 73 D HN 0.545 nan 8.370 nan 0.000 0.465 74 G N 0.663 109.353 108.800 -0.183 0.000 2.471 74 G HA2 -0.159 3.802 3.960 0.002 0.000 0.219 74 G HA3 -0.159 3.802 3.960 0.002 0.000 0.219 74 G C 1.657 176.422 174.900 -0.225 0.000 1.125 74 G CA 0.052 45.024 45.100 -0.213 0.000 0.775 74 G HN 0.269 nan 8.290 nan 0.000 0.548 75 L N 0.408 121.414 121.223 -0.361 0.000 2.465 75 L HA 0.068 4.409 4.340 0.002 0.000 0.224 75 L C 2.954 179.683 176.870 -0.235 0.000 1.145 75 L CA 0.573 55.183 54.840 -0.382 0.000 0.834 75 L CB -0.132 41.601 42.059 -0.543 0.000 0.944 75 L HN 0.306 nan 8.230 nan 0.000 0.451 76 A N -1.536 121.183 122.820 -0.169 0.000 2.218 76 A HA -0.037 4.283 4.320 0.002 0.000 0.209 76 A C 0.714 178.050 177.584 -0.414 0.000 1.168 76 A CA 0.529 52.427 52.037 -0.231 0.000 0.804 76 A CB -0.408 18.485 19.000 -0.179 0.000 0.834 76 A HN 0.483 nan 8.150 nan 0.000 0.482 77 H N -1.382 117.598 119.070 -0.150 0.000 2.767 77 H HA 0.351 4.908 4.556 0.001 0.000 0.235 77 H C 0.922 176.178 175.328 -0.120 0.000 1.256 77 H CA -0.358 55.612 56.048 -0.130 0.000 0.957 77 H CB 0.144 29.815 29.762 -0.152 0.000 2.117 77 H HN 0.231 nan 8.280 nan 0.000 0.602 78 L N -0.182 121.003 121.223 -0.064 0.000 2.137 78 L HA -0.218 4.123 4.340 0.002 0.000 0.213 78 L C 1.311 178.163 176.870 -0.031 0.000 1.085 78 L CA 1.341 56.138 54.840 -0.071 0.000 0.760 78 L CB -0.000 41.990 42.059 -0.115 0.000 0.893 78 L HN 0.396 nan 8.230 nan 0.000 0.434 79 D N -0.609 119.779 120.400 -0.021 0.000 2.371 79 D HA -0.081 4.560 4.640 0.002 0.000 0.221 79 D C 0.653 176.957 176.300 0.005 0.000 0.986 79 D CA 0.767 54.765 54.000 -0.005 0.000 0.899 79 D CB -0.111 40.684 40.800 -0.007 0.000 0.902 79 D HN 0.182 nan 8.370 nan 0.000 0.530 80 N N -0.047 118.664 118.700 0.018 0.000 2.651 80 N HA 0.107 4.848 4.740 0.002 0.000 0.277 80 N C 0.737 176.234 175.510 -0.022 0.000 1.787 80 N CA -0.061 52.986 53.050 -0.005 0.000 0.818 80 N CB -0.030 38.454 38.487 -0.006 0.000 1.316 80 N HN -0.103 nan 8.380 nan 0.000 0.503 81 L N 0.314 121.544 121.223 0.011 0.000 2.046 81 L HA -0.104 4.237 4.340 0.002 0.000 0.208 81 L C 2.150 179.081 176.870 0.101 0.000 1.077 81 L CA 1.104 55.998 54.840 0.089 0.000 0.747 81 L CB -0.163 41.978 42.059 0.137 0.000 0.896 81 L HN 0.332 nan 8.230 nan 0.000 0.432 82 K N 0.027 120.438 120.400 0.020 0.000 2.034 82 K HA -0.210 4.111 4.320 0.002 0.000 0.214 82 K C 2.091 178.688 176.600 -0.004 0.000 1.051 82 K CA 1.656 57.932 56.287 -0.018 0.000 0.931 82 K CB -0.606 31.803 32.500 -0.152 0.000 0.715 82 K HN 0.454 nan 8.250 nan 0.000 0.446 83 G N 0.071 108.839 108.800 -0.053 0.000 2.418 83 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 83 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 83 G C 1.482 176.298 174.900 -0.140 0.000 1.158 83 G CA 1.294 46.345 45.100 -0.081 0.000 0.771 83 G HN 0.246 nan 8.290 nan 0.000 0.545 84 T N 0.354 114.761 114.554 -0.246 0.000 2.881 84 T HA -0.000 4.350 4.350 0.002 0.000 0.270 84 T C 1.458 175.875 174.700 -0.472 0.000 1.068 84 T CA 0.726 62.550 62.100 -0.460 0.000 1.131 84 T CB -0.243 68.200 68.868 -0.708 0.000 0.871 84 T HN 0.311 nan 8.240 nan 0.000 0.479 85 F N -0.027 119.877 119.950 -0.077 0.000 2.654 85 F HA 0.480 5.008 4.527 0.002 0.000 0.303 85 F C 1.970 177.760 175.800 -0.017 0.000 1.099 85 F CA -0.567 57.398 58.000 -0.058 0.000 1.270 85 F CB 0.050 38.996 39.000 -0.090 0.000 1.024 85 F HN 0.054 nan 8.300 nan 0.000 0.548 86 A N 0.182 123.068 122.820 0.111 0.000 1.877 86 A HA -0.165 4.156 4.320 0.002 0.000 0.216 86 A C 2.247 179.892 177.584 0.102 0.000 1.186 86 A CA 2.494 54.597 52.037 0.111 0.000 0.620 86 A CB -1.040 18.003 19.000 0.071 0.000 0.822 86 A HN 0.281 nan 8.150 nan 0.000 0.443 87 T N 0.461 115.059 114.554 0.073 0.000 2.737 87 T HA -0.057 4.293 4.350 0.002 0.000 0.265 87 T C 1.837 176.601 174.700 0.107 0.000 1.038 87 T CA 1.358 63.499 62.100 0.068 0.000 1.144 87 T CB -0.400 68.491 68.868 0.039 0.000 0.866 87 T HN 0.339 nan 8.240 nan 0.000 0.434 88 L N 0.937 122.250 121.223 0.151 0.000 2.079 88 L HA -0.156 4.185 4.340 0.002 0.000 0.210 88 L C 2.889 179.917 176.870 0.262 0.000 1.081 88 L CA 1.172 56.154 54.840 0.237 0.000 0.752 88 L CB -0.623 41.601 42.059 0.275 0.000 0.896 88 L HN 0.305 nan 8.230 nan 0.000 0.433 89 S N -0.209 115.596 115.700 0.175 0.000 2.353 89 S HA -0.229 4.241 4.470 0.002 0.000 0.222 89 S C 1.823 176.487 174.600 0.106 0.000 1.035 89 S CA 1.655 59.961 58.200 0.177 0.000 1.025 89 S CB -0.128 63.189 63.200 0.195 0.000 0.902 89 S HN 0.440 nan 8.310 nan 0.000 0.440 90 E N 0.326 120.566 120.200 0.066 0.000 2.058 90 E HA -0.192 4.159 4.350 0.002 0.000 0.194 90 E C 2.118 178.694 176.600 -0.040 0.000 0.997 90 E CA 1.433 57.831 56.400 -0.004 0.000 0.801 90 E CB -0.364 29.355 29.700 0.033 0.000 0.746 90 E HN 0.428 nan 8.360 nan 0.000 0.450 91 L N 0.708 121.943 121.223 0.019 0.000 2.042 91 L HA -0.212 4.129 4.340 0.002 0.000 0.210 91 L C 1.973 178.787 176.870 -0.093 0.000 1.076 91 L CA 2.035 56.855 54.840 -0.034 0.000 0.749 91 L CB -0.417 41.641 42.059 -0.003 0.000 0.893 91 L HN 0.102 nan 8.230 nan 0.000 0.432 92 H N -2.374 116.681 119.070 -0.025 0.000 2.462 92 H HA -0.115 4.442 4.556 0.002 0.000 0.292 92 H C 2.293 177.554 175.328 -0.112 0.000 1.049 92 H CA 1.523 57.594 56.048 0.038 0.000 1.334 92 H CB -0.405 29.552 29.762 0.326 0.000 1.404 92 H HN 0.546 nan 8.280 nan 0.000 0.544 93 C N 0.265 119.362 119.300 -0.340 0.000 2.587 93 C HA -0.077 4.384 4.460 0.002 0.000 0.282 93 C C 2.211 177.003 174.990 -0.330 0.000 1.277 93 C CA 0.963 59.572 59.018 -0.682 0.000 1.702 93 C CB -0.401 26.615 27.740 -1.207 0.000 2.113 93 C HN 0.535 nan 8.230 nan 0.000 0.490 94 D N 0.286 120.519 120.400 -0.278 0.000 2.149 94 D HA -0.043 4.598 4.640 0.002 0.000 0.201 94 D C 2.289 178.389 176.300 -0.333 0.000 0.972 94 D CA 1.080 54.972 54.000 -0.179 0.000 0.835 94 D CB -0.284 40.483 40.800 -0.054 0.000 0.966 94 D HN 0.595 nan 8.370 nan 0.000 0.476 95 K N -0.065 120.123 120.400 -0.353 0.000 2.214 95 K HA 0.206 4.527 4.320 0.002 0.000 0.201 95 K C 2.141 178.433 176.600 -0.513 0.000 1.049 95 K CA 0.166 56.231 56.287 -0.369 0.000 0.978 95 K CB 0.369 32.751 32.500 -0.197 0.000 0.842 95 K HN 0.149 nan 8.250 nan 0.000 0.474 96 L N 0.184 121.153 121.223 -0.423 0.000 2.477 96 L HA 0.119 4.460 4.340 0.002 0.000 0.220 96 L C -0.207 176.573 176.870 -0.149 0.000 1.106 96 L CA 0.063 54.733 54.840 -0.284 0.000 0.851 96 L CB -0.402 41.486 42.059 -0.284 0.000 0.994 96 L HN 0.283 nan 8.230 nan 0.000 0.462 97 H N -0.581 118.492 119.070 0.006 0.000 2.770 97 H HA -0.101 4.455 4.556 0.001 0.000 0.309 97 H C -0.384 175.021 175.328 0.129 0.000 1.206 97 H CA 0.146 56.236 56.048 0.070 0.000 1.147 97 H CB -2.107 27.703 29.762 0.079 0.000 1.422 97 H HN 0.035 nan 8.280 nan 0.000 0.420 98 V N 1.352 121.333 119.914 0.112 0.000 2.364 98 V HA 0.050 4.171 4.120 0.002 0.000 0.272 98 V C 1.010 177.072 176.094 -0.054 0.000 1.036 98 V CA -0.660 61.538 62.300 -0.171 0.000 0.880 98 V CB 1.754 33.368 31.823 -0.349 0.000 0.991 98 V HN 0.277 nan 8.190 nan 0.000 0.460 99 D N 8.284 128.659 120.400 -0.042 0.000 2.472 99 D HA 0.057 4.698 4.640 0.002 0.000 0.248 99 D C -1.313 174.709 176.300 -0.464 0.000 1.174 99 D CA -1.615 52.308 54.000 -0.129 0.000 0.883 99 D CB 1.720 42.520 40.800 -0.000 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.175 nan 4.420 nan 0.000 0.220 100 P C 1.011 178.026 177.300 -0.475 0.000 1.144 100 P CA 0.832 63.492 63.100 -0.732 0.000 0.800 100 P CB 0.297 31.691 31.700 -0.510 0.000 0.772 101 E N 0.432 120.456 120.200 -0.294 0.000 2.160 101 E HA -0.200 4.151 4.350 0.002 0.000 0.195 101 E C 1.774 178.260 176.600 -0.190 0.000 0.991 101 E CA 1.304 57.605 56.400 -0.165 0.000 0.810 101 E CB -0.920 28.733 29.700 -0.077 0.000 0.742 101 E HN 0.167 nan 8.360 nan 0.000 0.466 102 N N -0.344 118.171 118.700 -0.307 0.000 2.223 102 N HA -0.146 4.595 4.740 0.002 0.000 0.185 102 N C 1.398 176.798 175.510 -0.183 0.000 1.016 102 N CA 1.155 54.053 53.050 -0.253 0.000 0.863 102 N CB -0.321 37.986 38.487 -0.300 0.000 0.983 102 N HN 0.252 nan 8.380 nan 0.000 0.429 103 F N 1.557 121.450 119.950 -0.096 0.000 2.171 103 F HA -0.026 4.502 4.527 0.001 0.000 0.300 103 F C 2.445 178.190 175.800 -0.092 0.000 1.090 103 F CA 0.612 58.545 58.000 -0.112 0.000 1.293 103 F CB -0.704 38.207 39.000 -0.149 0.000 1.013 103 F HN -0.077 nan 8.300 nan 0.000 0.486 104 R N 0.191 120.731 120.500 0.067 0.000 2.075 104 R HA -0.069 4.272 4.340 0.002 0.000 0.232 104 R C 2.269 178.554 176.300 -0.025 0.000 1.126 104 R CA 1.038 57.150 56.100 0.020 0.000 0.963 104 R CB -0.680 29.617 30.300 -0.004 0.000 0.858 104 R HN 0.262 nan 8.270 nan 0.000 0.435 105 L N 0.183 121.346 121.223 -0.099 0.000 2.046 105 L HA -0.186 4.155 4.340 0.002 0.000 0.208 105 L C 2.263 179.080 176.870 -0.089 0.000 1.077 105 L CA 0.782 55.498 54.840 -0.206 0.000 0.747 105 L CB -0.496 41.303 42.059 -0.433 0.000 0.896 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 L N 0.331 121.532 121.223 -0.037 0.000 2.083 106 L HA -0.053 4.288 4.340 0.002 0.000 0.209 106 L C 2.314 179.174 176.870 -0.017 0.000 1.083 106 L CA 2.001 56.838 54.840 -0.004 0.000 0.752 106 L CB -1.079 40.995 42.059 0.025 0.000 0.899 106 L HN 0.121 nan 8.230 nan 0.000 0.433 107 G N -0.560 108.239 108.800 -0.001 0.000 2.446 107 G HA2 -0.322 3.639 3.960 0.002 0.000 0.217 107 G HA3 -0.322 3.639 3.960 0.002 0.000 0.217 107 G C 1.446 176.368 174.900 0.036 0.000 1.168 107 G CA 0.856 45.962 45.100 0.010 0.000 0.771 107 G HN 0.458 nan 8.290 nan 0.000 0.551 108 N N 0.266 118.993 118.700 0.045 0.000 2.188 108 N HA -0.081 4.660 4.740 0.002 0.000 0.184 108 N C 2.328 177.883 175.510 0.075 0.000 1.018 108 N CA 0.977 54.071 53.050 0.073 0.000 0.858 108 N CB -0.463 38.069 38.487 0.076 0.000 0.989 108 N HN 0.197 nan 8.380 nan 0.000 0.426 109 V N 1.294 121.250 119.914 0.070 0.000 2.358 109 V HA -0.162 3.959 4.120 0.002 0.000 0.246 109 V C 2.343 178.436 176.094 -0.001 0.000 1.047 109 V CA 0.951 63.284 62.300 0.055 0.000 1.035 109 V CB -0.514 31.352 31.823 0.072 0.000 0.658 109 V HN 0.194 nan 8.190 nan 0.000 0.452 110 L N 0.031 121.238 121.223 -0.026 0.000 2.042 110 L HA -0.133 4.208 4.340 0.002 0.000 0.210 110 L C 2.368 179.204 176.870 -0.057 0.000 1.076 110 L CA 1.880 56.681 54.840 -0.064 0.000 0.749 110 L CB -0.597 41.385 42.059 -0.129 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.177 118.740 119.914 0.005 0.000 2.343 111 V HA -0.362 3.759 4.120 0.002 0.000 0.247 111 V C 2.640 178.689 176.094 -0.076 0.000 1.051 111 V CA 1.917 64.232 62.300 0.025 0.000 1.036 111 V CB -0.745 31.192 31.823 0.191 0.000 0.654 111 V HN 0.652 nan 8.190 nan 0.000 0.451 112 C N -0.861 118.430 119.300 -0.015 0.000 2.425 112 C HA -0.101 4.360 4.460 0.002 0.000 0.277 112 C C 2.733 177.682 174.990 -0.068 0.000 1.280 112 C CA 0.798 59.800 59.018 -0.026 0.000 1.744 112 C CB -0.837 26.900 27.740 -0.005 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.791 120.659 119.914 -0.076 0.000 2.379 113 V HA -0.168 3.953 4.120 0.002 0.000 0.245 113 V C 2.316 178.344 176.094 -0.109 0.000 1.044 113 V CA 1.648 63.917 62.300 -0.052 0.000 1.036 113 V CB -0.516 31.269 31.823 -0.064 0.000 0.664 113 V HN 0.551 nan 8.190 nan 0.000 0.453 114 L N 0.123 121.197 121.223 -0.248 0.000 2.046 114 L HA -0.172 4.169 4.340 0.002 0.000 0.208 114 L C 2.727 179.296 176.870 -0.503 0.000 1.077 114 L CA 1.626 56.251 54.840 -0.359 0.000 0.747 114 L CB -0.834 40.839 42.059 -0.645 0.000 0.896 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N -1.047 121.355 122.820 -0.697 0.000 1.902 115 A HA -0.272 4.049 4.320 0.002 0.000 0.217 115 A C 2.245 179.824 177.584 -0.009 0.000 1.181 115 A CA 1.631 53.463 52.037 -0.343 0.000 0.623 115 A CB -0.975 17.996 19.000 -0.048 0.000 0.818 115 A HN 0.520 nan 8.150 nan 0.000 0.443 116 H N -2.110 116.889 119.070 -0.118 0.000 2.352 116 H HA -0.236 4.321 4.556 0.001 0.000 0.299 116 H C 2.160 177.421 175.328 -0.112 0.000 1.097 116 H CA 2.049 58.047 56.048 -0.083 0.000 1.311 116 H CB -0.043 29.671 29.762 -0.080 0.000 1.377 116 H HN 0.718 nan 8.280 nan 0.000 0.504 117 H N -0.829 118.035 119.070 -0.343 0.000 2.363 117 H HA -0.061 4.496 4.556 0.001 0.000 0.301 117 H C 1.386 176.358 175.328 -0.593 0.000 1.074 117 H CA 1.934 57.625 56.048 -0.594 0.000 1.354 117 H CB -0.046 29.268 29.762 -0.746 0.000 1.397 117 H HN 0.264 nan 8.280 nan 0.000 0.516 118 F N -0.669 119.226 119.950 -0.091 0.000 2.731 118 F HA 0.234 4.762 4.527 0.001 0.000 0.298 118 F C 1.895 177.691 175.800 -0.006 0.000 1.106 118 F CA 0.291 58.266 58.000 -0.041 0.000 1.329 118 F CB 0.438 39.475 39.000 0.061 0.000 1.100 118 F HN 0.443 nan 8.300 nan 0.000 0.592 119 G N 2.043 110.930 108.800 0.145 0.000 2.574 119 G HA2 -0.454 3.507 3.960 0.002 0.000 0.286 119 G HA3 -0.454 3.507 3.960 0.002 0.000 0.286 119 G C 1.205 176.214 174.900 0.181 0.000 1.212 119 G CA 0.619 45.792 45.100 0.122 0.000 0.979 119 G HN 0.442 nan 8.290 nan 0.000 0.557 120 K N 0.855 121.331 120.400 0.126 0.000 2.281 120 K HA -0.015 4.306 4.320 0.002 0.000 0.203 120 K C 1.926 178.603 176.600 0.129 0.000 1.046 120 K CA 2.183 58.539 56.287 0.115 0.000 0.938 120 K CB -0.189 32.354 32.500 0.073 0.000 0.737 120 K HN 0.639 nan 8.250 nan 0.000 0.458 121 E N 0.266 120.562 120.200 0.161 0.000 2.338 121 E HA -0.098 4.253 4.350 0.002 0.000 0.197 121 E C -0.077 176.622 176.600 0.165 0.000 1.007 121 E CA 0.351 56.833 56.400 0.136 0.000 0.849 121 E CB -0.051 29.731 29.700 0.137 0.000 0.774 121 E HN 0.270 nan 8.360 nan 0.000 0.506 122 F N 2.830 122.821 119.950 0.068 0.000 2.573 122 F HA 0.080 4.608 4.527 0.002 0.000 0.349 122 F C 0.397 176.232 175.800 0.058 0.000 1.213 122 F CA -0.648 57.386 58.000 0.057 0.000 1.300 122 F CB -0.459 38.601 39.000 0.101 0.000 1.661 122 F HN -0.213 nan 8.300 nan 0.000 0.616 123 T N 1.790 116.279 114.554 -0.108 0.000 2.766 123 T HA 0.217 4.568 4.350 0.002 0.000 0.295 123 T C -1.579 173.005 174.700 -0.192 0.000 1.024 123 T CA -1.435 60.608 62.100 -0.095 0.000 1.018 123 T CB 0.968 69.801 68.868 -0.059 0.000 1.002 123 T HN 0.153 nan 8.240 nan 0.000 0.532 124 P HA -0.054 nan 4.420 nan 0.000 0.216 124 P C -1.438 175.791 177.300 -0.117 0.000 1.157 124 P CA 1.433 64.475 63.100 -0.096 0.000 0.880 124 P CB -1.262 30.415 31.700 -0.038 0.000 0.791 125 P HA -0.090 nan 4.420 nan 0.000 0.217 125 P C 1.580 178.818 177.300 -0.105 0.000 1.150 125 P CA 1.011 64.062 63.100 -0.081 0.000 0.832 125 P CB -0.474 31.191 31.700 -0.058 0.000 0.787 126 V N 0.164 119.984 119.914 -0.156 0.000 2.358 126 V HA -0.257 3.864 4.120 0.002 0.000 0.246 126 V C 2.764 178.731 176.094 -0.211 0.000 1.047 126 V CA 1.903 64.114 62.300 -0.148 0.000 1.035 126 V CB -1.333 30.389 31.823 -0.168 0.000 0.658 126 V HN 0.183 nan 8.190 nan 0.000 0.452 127 Q N 0.226 119.710 119.800 -0.527 0.000 2.096 127 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 127 Q C 2.223 178.199 176.000 -0.039 0.000 0.982 127 Q CA 2.128 57.679 55.803 -0.420 0.000 0.850 127 Q CB -0.279 28.240 28.738 -0.366 0.000 0.901 127 Q HN 0.622 nan 8.270 nan 0.000 0.422 128 A N 0.700 123.486 122.820 -0.057 0.000 1.933 128 A HA -0.098 4.223 4.320 0.002 0.000 0.218 128 A C 2.271 179.859 177.584 0.008 0.000 1.175 128 A CA 1.657 53.690 52.037 -0.007 0.000 0.628 128 A CB -0.897 18.088 19.000 -0.024 0.000 0.814 128 A HN 0.574 nan 8.150 nan 0.000 0.444 129 A N -1.544 121.266 122.820 -0.016 0.000 1.898 129 A HA -0.066 4.255 4.320 0.002 0.000 0.216 129 A C 2.070 179.622 177.584 -0.054 0.000 1.181 129 A CA 1.465 53.467 52.037 -0.058 0.000 0.620 129 A CB -0.809 18.127 19.000 -0.106 0.000 0.819 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 Y N 0.374 120.704 120.300 0.050 0.000 2.333 130 Y HA -0.191 4.360 4.550 0.001 0.000 0.290 130 Y C 2.788 178.766 175.900 0.130 0.000 1.144 130 Y CA 1.627 59.813 58.100 0.142 0.000 1.228 130 Y CB 0.018 38.655 38.460 0.295 0.000 0.985 130 Y HN 0.345 nan 8.280 nan 0.000 0.542 131 Q N 0.290 120.224 119.800 0.222 0.000 2.167 131 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 131 Q C 1.954 178.013 176.000 0.097 0.000 0.970 131 Q CA 1.226 57.123 55.803 0.156 0.000 0.855 131 Q CB -0.191 28.615 28.738 0.113 0.000 0.911 131 Q HN 0.517 nan 8.270 nan 0.000 0.438 132 K N 0.041 120.473 120.400 0.053 0.000 2.057 132 K HA -0.067 4.254 4.320 0.002 0.000 0.206 132 K C 2.238 178.845 176.600 0.012 0.000 1.050 132 K CA 0.976 57.274 56.287 0.019 0.000 0.935 132 K CB -0.058 32.431 32.500 -0.018 0.000 0.715 132 K HN -0.048 nan 8.250 nan 0.000 0.439 133 V N 1.539 121.450 119.914 -0.006 0.000 2.255 133 V HA -0.262 3.859 4.120 0.002 0.000 0.247 133 V C 2.405 178.547 176.094 0.080 0.000 1.051 133 V CA 2.131 64.420 62.300 -0.019 0.000 1.018 133 V CB -0.576 31.193 31.823 -0.090 0.000 0.641 133 V HN 0.287 nan 8.190 nan 0.000 0.445 134 V N -0.719 119.300 119.914 0.175 0.000 2.427 134 V HA -0.128 3.993 4.120 0.002 0.000 0.248 134 V C 2.431 178.580 176.094 0.093 0.000 1.051 134 V CA 1.940 64.356 62.300 0.192 0.000 1.048 134 V CB -1.305 30.632 31.823 0.189 0.000 0.666 134 V HN 0.394 nan 8.190 nan 0.000 0.456 135 A N 1.245 124.106 122.820 0.068 0.000 1.930 135 A HA 0.088 4.409 4.320 0.002 0.000 0.217 135 A C 2.376 179.969 177.584 0.014 0.000 1.175 135 A CA 1.835 53.895 52.037 0.040 0.000 0.627 135 A CB -1.429 17.594 19.000 0.039 0.000 0.815 135 A HN 0.722 nan 8.150 nan 0.000 0.443 136 G N -0.666 108.138 108.800 0.006 0.000 2.402 136 G HA2 -0.064 3.897 3.960 0.002 0.000 0.216 136 G HA3 -0.064 3.897 3.960 0.002 0.000 0.216 136 G C 1.483 176.352 174.900 -0.052 0.000 1.162 136 G CA 1.164 46.255 45.100 -0.015 0.000 0.777 136 G HN 0.299 nan 8.290 nan 0.000 0.539 137 V N 1.484 121.351 119.914 -0.078 0.000 2.358 137 V HA -0.089 4.032 4.120 0.002 0.000 0.246 137 V C 3.312 179.225 176.094 -0.302 0.000 1.047 137 V CA 1.925 64.079 62.300 -0.242 0.000 1.035 137 V CB -0.742 30.969 31.823 -0.186 0.000 0.658 137 V HN 0.461 nan 8.190 nan 0.000 0.452 138 A N 0.476 123.211 122.820 -0.141 0.000 1.902 138 A HA -0.239 4.082 4.320 0.002 0.000 0.217 138 A C 2.066 179.618 177.584 -0.053 0.000 1.181 138 A CA 2.096 54.082 52.037 -0.084 0.000 0.623 138 A CB -0.688 18.344 19.000 0.054 0.000 0.818 138 A HN 0.584 nan 8.150 nan 0.000 0.443 139 N N 0.423 119.107 118.700 -0.026 0.000 2.166 139 N HA -0.101 4.640 4.740 0.002 0.000 0.186 139 N C 1.856 177.374 175.510 0.014 0.000 1.019 139 N CA 1.561 54.618 53.050 0.011 0.000 0.856 139 N CB -0.577 37.920 38.487 0.018 0.000 0.993 139 N HN 0.482 nan 8.380 nan 0.000 0.426 140 A N 1.040 123.831 122.820 -0.047 0.000 1.898 140 A HA -0.008 4.312 4.320 0.002 0.000 0.216 140 A C 2.329 179.901 177.584 -0.019 0.000 1.181 140 A CA 0.779 52.811 52.037 -0.008 0.000 0.620 140 A CB -0.690 18.326 19.000 0.026 0.000 0.819 140 A HN 0.217 nan 8.150 nan 0.000 0.442 141 L N -0.990 120.084 121.223 -0.248 0.000 2.275 141 L HA -0.145 4.196 4.340 0.002 0.000 0.215 141 L C 2.752 179.632 176.870 0.017 0.000 1.119 141 L CA 0.836 55.463 54.840 -0.355 0.000 0.790 141 L CB -0.240 41.148 42.059 -1.118 0.000 0.919 141 L HN 0.462 nan 8.230 nan 0.000 0.443 142 A N -2.057 120.823 122.820 0.101 0.000 2.147 142 A HA -0.138 4.183 4.320 0.002 0.000 0.211 142 A C 2.101 179.860 177.584 0.292 0.000 1.160 142 A CA 0.216 52.346 52.037 0.155 0.000 0.781 142 A CB -0.647 18.355 19.000 0.002 0.000 0.842 142 A HN 0.413 nan 8.150 nan 0.000 0.475 143 H N 0.454 119.621 119.070 0.162 0.000 2.422 143 H HA -0.051 4.506 4.556 0.001 0.000 0.298 143 H C 0.618 176.056 175.328 0.185 0.000 1.098 143 H CA 1.375 57.508 56.048 0.143 0.000 1.315 143 H CB 0.278 30.095 29.762 0.092 0.000 1.382 143 H HN 0.201 nan 8.280 nan 0.000 0.523 144 K N 0.415 120.926 120.400 0.185 0.000 2.417 144 K HA 0.017 4.338 4.320 0.002 0.000 0.196 144 K C -0.326 176.371 176.600 0.163 0.000 1.023 144 K CA -0.176 56.177 56.287 0.109 0.000 1.122 144 K CB -0.302 32.272 32.500 0.124 0.000 0.850 144 K HN 0.295 nan 8.250 nan 0.000 0.521 145 Y N 1.474 121.807 120.300 0.055 0.000 2.397 145 Y HA -0.020 4.531 4.550 0.002 0.000 0.335 145 Y C 1.162 177.089 175.900 0.045 0.000 1.213 145 Y CA 0.245 58.354 58.100 0.016 0.000 1.391 145 Y CB 0.512 38.983 38.460 0.018 0.000 1.293 145 Y HN 0.297 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.557 4.556 0.001 0.000 0.296 146 H CA 0.000 56.085 56.048 0.062 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496