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 2lh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 A N -0.813 121.992 122.820 -0.025 0.000 1.729 2 A HA -0.090 4.231 4.320 0.003 0.000 0.223 2 A C 0.891 178.450 177.584 -0.041 0.000 0.557 2 A CA 1.371 53.389 52.037 -0.031 0.000 1.140 2 A CB -1.501 17.482 19.000 -0.028 0.000 1.438 2 A HN 1.788 nan 8.150 nan 0.000 0.713 3 L N -1.138 120.060 121.223 -0.043 0.000 1.837 3 L HA -0.036 4.306 4.340 0.003 0.000 0.704 3 L C 0.287 177.129 176.870 -0.045 0.000 1.281 3 L CA 0.276 55.084 54.840 -0.053 0.000 1.415 3 L CB -1.826 40.188 42.059 -0.075 0.000 2.252 3 L HN 1.449 nan 8.230 nan 0.000 0.971 4 T N -3.876 110.655 114.554 -0.037 0.000 2.828 4 T HA 0.257 4.608 4.350 0.003 0.000 0.290 4 T C 1.059 175.742 174.700 -0.029 0.000 1.019 4 T CA 0.151 62.233 62.100 -0.029 0.000 1.031 4 T CB 1.827 70.681 68.868 -0.023 0.000 1.001 4 T HN 0.506 nan 8.240 nan 0.000 0.531 5 E N 0.273 120.459 120.200 -0.022 0.000 2.204 5 E HA -0.170 4.182 4.350 0.003 0.000 0.195 5 E C 2.159 178.752 176.600 -0.012 0.000 0.990 5 E CA 1.359 57.749 56.400 -0.018 0.000 0.821 5 E CB -0.206 29.486 29.700 -0.013 0.000 0.750 5 E HN 0.809 nan 8.360 nan 0.000 0.477 6 S N -0.254 115.439 115.700 -0.012 0.000 2.387 6 S HA -0.163 4.309 4.470 0.003 0.000 0.226 6 S C 1.943 176.537 174.600 -0.010 0.000 1.026 6 S CA 0.798 58.993 58.200 -0.007 0.000 0.972 6 S CB -0.176 63.019 63.200 -0.008 0.000 0.814 6 S HN 0.294 nan 8.310 nan 0.000 0.477 7 Q N 1.018 120.805 119.800 -0.021 0.000 2.124 7 Q HA 0.055 4.397 4.340 0.003 0.000 0.202 7 Q C 2.566 178.546 176.000 -0.034 0.000 0.977 7 Q CA 1.431 57.217 55.803 -0.029 0.000 0.850 7 Q CB -0.504 28.209 28.738 -0.041 0.000 0.901 7 Q HN 0.797 nan 8.270 nan 0.000 0.429 8 A N 0.879 123.676 122.820 -0.037 0.000 1.969 8 A HA -0.049 4.273 4.320 0.003 0.000 0.218 8 A C 2.255 179.841 177.584 0.004 0.000 1.169 8 A CA 1.357 53.369 52.037 -0.042 0.000 0.635 8 A CB -0.590 18.380 19.000 -0.049 0.000 0.810 8 A HN 0.385 nan 8.150 nan 0.000 0.445 9 A N -0.112 122.717 122.820 0.016 0.000 1.933 9 A HA -0.013 4.308 4.320 0.003 0.000 0.218 9 A C 2.119 179.742 177.584 0.065 0.000 1.175 9 A CA 1.393 53.456 52.037 0.044 0.000 0.628 9 A CB -0.540 18.479 19.000 0.031 0.000 0.814 9 A HN 0.476 nan 8.150 nan 0.000 0.444 10 L N -0.639 120.614 121.223 0.049 0.000 2.056 10 L HA -0.138 4.203 4.340 0.003 0.000 0.207 10 L C 2.453 179.404 176.870 0.134 0.000 1.078 10 L CA 0.972 55.857 54.840 0.076 0.000 0.749 10 L CB -0.558 41.528 42.059 0.045 0.000 0.901 10 L HN 0.237 nan 8.230 nan 0.000 0.433 11 V N 0.026 119.978 119.914 0.063 0.000 2.427 11 V HA -0.264 3.857 4.120 0.003 0.000 0.248 11 V C 2.533 178.769 176.094 0.236 0.000 1.051 11 V CA 1.704 64.012 62.300 0.013 0.000 1.048 11 V CB -0.483 31.143 31.823 -0.329 0.000 0.666 11 V HN 0.428 nan 8.190 nan 0.000 0.456 12 K N -0.010 120.535 120.400 0.242 0.000 2.057 12 K HA -0.173 4.148 4.320 0.003 0.000 0.206 12 K C 2.507 179.262 176.600 0.257 0.000 1.050 12 K CA 1.613 58.101 56.287 0.335 0.000 0.935 12 K CB -0.283 32.408 32.500 0.317 0.000 0.715 12 K HN 0.374 nan 8.250 nan 0.000 0.439 13 S N 0.371 116.196 115.700 0.209 0.000 2.356 13 S HA -0.152 4.319 4.470 0.003 0.000 0.223 13 S C 1.969 176.695 174.600 0.210 0.000 1.032 13 S CA 2.060 60.364 58.200 0.174 0.000 1.005 13 S CB -0.432 62.848 63.200 0.133 0.000 0.867 13 S HN 0.589 nan 8.310 nan 0.000 0.449 14 S N -0.845 115.040 115.700 0.308 0.000 2.423 14 S HA -0.116 4.355 4.470 0.003 0.000 0.231 14 S C 1.561 176.428 174.600 0.444 0.000 1.014 14 S CA 0.990 59.416 58.200 0.378 0.000 0.965 14 S CB -0.889 62.641 63.200 0.549 0.000 0.785 14 S HN 0.814 nan 8.310 nan 0.000 0.495 15 W N 2.413 123.915 121.300 0.338 0.000 2.476 15 W HA 0.188 4.849 4.660 0.002 0.000 0.281 15 W C 1.887 178.445 176.519 0.065 0.000 1.230 15 W CA 0.905 58.387 57.345 0.229 0.000 1.287 15 W CB -0.104 29.323 29.460 -0.055 0.000 1.108 15 W HN 0.332 nan 8.180 nan 0.000 0.567 16 E N 0.107 120.288 120.200 -0.032 0.000 2.106 16 E HA -0.220 4.132 4.350 0.003 0.000 0.192 16 E C 1.907 178.357 176.600 -0.250 0.000 0.984 16 E CA 1.560 57.791 56.400 -0.280 0.000 0.806 16 E CB -0.247 29.431 29.700 -0.037 0.000 0.750 16 E HN 0.427 nan 8.360 nan 0.000 0.458 17 E N 0.243 120.400 120.200 -0.071 0.000 2.085 17 E HA -0.213 4.139 4.350 0.003 0.000 0.194 17 E C 1.876 178.421 176.600 -0.092 0.000 0.994 17 E CA 0.922 57.291 56.400 -0.053 0.000 0.801 17 E CB -0.204 29.509 29.700 0.021 0.000 0.743 17 E HN 0.217 nan 8.360 nan 0.000 0.453 18 F N 2.192 121.968 119.950 -0.290 0.000 2.102 18 F HA -0.186 4.342 4.527 0.002 0.000 0.298 18 F C 1.982 177.609 175.800 -0.288 0.000 1.105 18 F CA 1.643 59.434 58.000 -0.349 0.000 1.239 18 F CB -0.163 38.599 39.000 -0.395 0.000 0.991 18 F HN -0.103 nan 8.300 nan 0.000 0.474 19 N N 0.284 118.691 118.700 -0.489 0.000 2.459 19 N HA -0.044 4.697 4.740 0.003 0.000 0.181 19 N C 1.610 176.871 175.510 -0.414 0.000 1.046 19 N CA 0.845 53.572 53.050 -0.538 0.000 0.904 19 N CB -0.251 37.709 38.487 -0.878 0.000 0.964 19 N HN 0.352 nan 8.380 nan 0.000 0.444 20 A N -0.478 122.133 122.820 -0.348 0.000 2.121 20 A HA -0.030 4.292 4.320 0.003 0.000 0.218 20 A C 0.966 178.385 177.584 -0.275 0.000 1.154 20 A CA 0.902 52.789 52.037 -0.250 0.000 0.679 20 A CB -0.288 18.614 19.000 -0.164 0.000 0.795 20 A HN 0.486 nan 8.150 nan 0.000 0.458 21 N N -0.242 118.224 118.700 -0.391 0.000 2.666 21 N HA 0.215 4.956 4.740 0.003 0.000 0.253 21 N C 0.505 175.627 175.510 -0.646 0.000 1.621 21 N CA -0.383 52.347 53.050 -0.533 0.000 0.785 21 N CB 0.272 38.318 38.487 -0.736 0.000 1.332 21 N HN 0.011 nan 8.380 nan 0.000 0.514 22 I N 1.255 121.532 120.570 -0.489 0.000 2.091 22 I HA -0.198 3.973 4.170 0.003 0.000 0.240 22 I C -0.671 175.289 176.117 -0.262 0.000 1.046 22 I CA 1.853 62.916 61.300 -0.395 0.000 1.306 22 I CB -2.106 35.776 38.000 -0.198 0.000 1.018 22 I HN 0.384 nan 8.210 nan 0.000 0.404 23 P HA -0.173 nan 4.420 nan 0.000 0.218 23 P C 1.775 179.008 177.300 -0.111 0.000 1.148 23 P CA 1.671 64.699 63.100 -0.120 0.000 0.822 23 P CB -0.081 31.544 31.700 -0.125 0.000 0.784 24 K N -1.059 119.197 120.400 -0.239 0.000 1.991 24 K HA -0.146 4.175 4.320 0.003 0.000 0.207 24 K C 2.198 178.735 176.600 -0.106 0.000 1.045 24 K CA 1.132 57.290 56.287 -0.215 0.000 0.937 24 K CB -0.367 31.879 32.500 -0.424 0.000 0.720 24 K HN 0.090 nan 8.250 nan 0.000 0.438 25 H N 0.067 118.996 119.070 -0.234 0.000 2.389 25 H HA -0.066 4.492 4.556 0.003 0.000 0.299 25 H C 2.277 177.596 175.328 -0.014 0.000 1.081 25 H CA 1.867 57.764 56.048 -0.253 0.000 1.345 25 H CB -0.567 28.695 29.762 -0.834 0.000 1.393 25 H HN 0.495 nan 8.280 nan 0.000 0.520 26 T N -1.702 112.908 114.554 0.093 0.000 2.857 26 T HA -0.173 4.179 4.350 0.003 0.000 0.266 26 T C 1.988 176.940 174.700 0.421 0.000 1.048 26 T CA 1.515 63.794 62.100 0.298 0.000 1.139 26 T CB -0.475 68.543 68.868 0.249 0.000 0.874 26 T HN 0.485 nan 8.240 nan 0.000 0.455 27 H N 1.048 120.240 119.070 0.203 0.000 2.395 27 H HA 0.185 4.743 4.556 0.003 0.000 0.299 27 H C 2.515 177.954 175.328 0.186 0.000 1.070 27 H CA 1.381 57.544 56.048 0.191 0.000 1.356 27 H CB -0.159 29.648 29.762 0.075 0.000 1.401 27 H HN 0.225 nan 8.280 nan 0.000 0.524 28 R N -0.039 120.557 120.500 0.161 0.000 2.075 28 R HA -0.100 4.242 4.340 0.003 0.000 0.232 28 R C 2.093 178.439 176.300 0.076 0.000 1.126 28 R CA 1.644 57.798 56.100 0.091 0.000 0.963 28 R CB -1.325 29.080 30.300 0.175 0.000 0.858 28 R HN 0.434 nan 8.270 nan 0.000 0.435 29 F N 0.025 120.002 119.950 0.046 0.000 2.069 29 F HA -0.170 4.359 4.527 0.002 0.000 0.298 29 F C 1.631 177.348 175.800 -0.139 0.000 1.113 29 F CA 1.711 59.725 58.000 0.023 0.000 1.214 29 F CB -0.669 38.416 39.000 0.141 0.000 0.978 29 F HN 0.051 nan 8.300 nan 0.000 0.474 30 F N 0.131 119.913 119.950 -0.280 0.000 2.216 30 F HA -0.215 4.313 4.527 0.003 0.000 0.300 30 F C 2.284 177.862 175.800 -0.370 0.000 1.085 30 F CA 0.599 58.356 58.000 -0.405 0.000 1.326 30 F CB -0.405 38.450 39.000 -0.242 0.000 1.027 30 F HN 0.007 nan 8.300 nan 0.000 0.497 31 I N -0.265 120.173 120.570 -0.221 0.000 2.353 31 I HA -0.231 3.941 4.170 0.003 0.000 0.248 31 I C 2.287 178.305 176.117 -0.164 0.000 1.119 31 I CA 1.397 62.577 61.300 -0.201 0.000 1.417 31 I CB -1.184 36.683 38.000 -0.223 0.000 1.078 31 I HN 0.188 nan 8.210 nan 0.000 0.421 32 L N -0.157 120.946 121.223 -0.200 0.000 2.141 32 L HA -0.153 4.188 4.340 0.003 0.000 0.209 32 L C 2.614 179.359 176.870 -0.209 0.000 1.094 32 L CA 0.642 55.379 54.840 -0.171 0.000 0.763 32 L CB -0.490 41.489 42.059 -0.133 0.000 0.908 32 L HN 0.013 nan 8.230 nan 0.000 0.437 33 V N -0.358 119.349 119.914 -0.344 0.000 2.261 33 V HA -0.285 3.836 4.120 0.003 0.000 0.246 33 V C 2.298 178.327 176.094 -0.108 0.000 1.047 33 V CA 1.455 63.589 62.300 -0.277 0.000 1.015 33 V CB -0.400 31.194 31.823 -0.382 0.000 0.642 33 V HN 0.265 nan 8.190 nan 0.000 0.446 34 L N -0.232 120.941 121.223 -0.083 0.000 2.275 34 L HA -0.073 4.269 4.340 0.003 0.000 0.215 34 L C 2.339 179.193 176.870 -0.027 0.000 1.119 34 L CA 1.498 56.323 54.840 -0.025 0.000 0.790 34 L CB -0.964 41.083 42.059 -0.020 0.000 0.919 34 L HN 0.424 nan 8.230 nan 0.000 0.443 35 E N -0.800 119.370 120.200 -0.050 0.000 2.112 35 E HA -0.113 4.239 4.350 0.003 0.000 0.190 35 E C 2.272 178.855 176.600 -0.028 0.000 0.979 35 E CA 0.860 57.237 56.400 -0.038 0.000 0.814 35 E CB 0.036 29.708 29.700 -0.047 0.000 0.762 35 E HN 0.450 nan 8.360 nan 0.000 0.460 36 I N 0.385 120.933 120.570 -0.036 0.000 2.333 36 I HA -0.064 4.108 4.170 0.003 0.000 0.246 36 I C 0.863 176.980 176.117 0.000 0.000 1.106 36 I CA 0.396 61.683 61.300 -0.022 0.000 1.411 36 I CB 0.363 38.342 38.000 -0.034 0.000 1.082 36 I HN -0.078 nan 8.210 nan 0.000 0.420 37 A N 0.447 123.275 122.820 0.012 0.000 2.876 37 A HA 0.435 4.757 4.320 0.003 0.000 0.309 37 A C -2.003 175.612 177.584 0.051 0.000 1.168 37 A CA -0.944 51.119 52.037 0.042 0.000 0.762 37 A CB 0.048 19.096 19.000 0.080 0.000 1.262 37 A HN -0.086 nan 8.150 nan 0.000 0.435 38 P HA -0.240 nan 4.420 nan 0.000 0.217 38 P C 1.633 178.963 177.300 0.049 0.000 1.151 38 P CA 2.170 65.291 63.100 0.034 0.000 0.849 38 P CB 0.214 31.927 31.700 0.022 0.000 0.787 39 A N 0.099 122.954 122.820 0.057 0.000 2.070 39 A HA -0.031 4.290 4.320 0.003 0.000 0.220 39 A C 2.322 179.955 177.584 0.081 0.000 1.159 39 A CA 1.650 53.725 52.037 0.063 0.000 0.656 39 A CB -1.405 17.636 19.000 0.068 0.000 0.800 39 A HN 0.225 nan 8.150 nan 0.000 0.453 40 A N 0.006 122.893 122.820 0.112 0.000 2.131 40 A HA -0.162 4.159 4.320 0.003 0.000 0.220 40 A C 2.013 179.694 177.584 0.161 0.000 1.158 40 A CA 1.826 53.944 52.037 0.135 0.000 0.665 40 A CB -0.457 18.661 19.000 0.198 0.000 0.795 40 A HN 0.610 nan 8.150 nan 0.000 0.460 41 K N 0.154 120.627 120.400 0.121 0.000 2.063 41 K HA -0.203 4.119 4.320 0.003 0.000 0.208 41 K C 1.100 177.728 176.600 0.047 0.000 1.048 41 K CA 1.725 58.074 56.287 0.102 0.000 0.928 41 K CB -0.294 32.231 32.500 0.043 0.000 0.713 41 K HN 0.504 nan 8.250 nan 0.000 0.442 42 D N 0.836 121.241 120.400 0.007 0.000 2.311 42 D HA -0.158 4.483 4.640 0.003 0.000 0.212 42 D C 1.841 178.084 176.300 -0.095 0.000 0.972 42 D CA 0.894 54.872 54.000 -0.036 0.000 0.887 42 D CB 0.079 40.865 40.800 -0.023 0.000 0.915 42 D HN 0.339 nan 8.370 nan 0.000 0.497 43 L N -0.425 120.707 121.223 -0.151 0.000 2.156 43 L HA -0.043 4.299 4.340 0.003 0.000 0.208 43 L C 0.604 177.193 176.870 -0.468 0.000 1.095 43 L CA 0.525 55.144 54.840 -0.369 0.000 0.770 43 L CB -0.168 41.474 42.059 -0.695 0.000 0.914 43 L HN -0.119 nan 8.230 nan 0.000 0.439 44 F N -0.106 119.621 119.950 -0.371 0.000 2.391 44 F HA 0.110 4.638 4.527 0.002 0.000 0.359 44 F C 1.650 177.067 175.800 -0.639 0.000 1.122 44 F CA -0.456 57.119 58.000 -0.709 0.000 1.120 44 F CB 1.181 39.560 39.000 -1.035 0.000 1.142 44 F HN -0.090 nan 8.300 nan 0.000 0.483 45 S N 2.933 118.402 115.700 -0.385 0.000 2.387 45 S HA -0.299 4.173 4.470 0.003 0.000 0.230 45 S C 1.604 176.161 174.600 -0.073 0.000 1.035 45 S CA 1.478 59.587 58.200 -0.151 0.000 1.014 45 S CB -1.020 62.155 63.200 -0.042 0.000 0.836 45 S HN 0.689 nan 8.310 nan 0.000 0.466 46 F N 0.250 120.195 119.950 -0.009 0.000 2.811 46 F HA 0.494 5.023 4.527 0.002 0.000 0.301 46 F C 1.487 177.245 175.800 -0.070 0.000 1.151 46 F CA -0.309 57.665 58.000 -0.043 0.000 1.412 46 F CB -0.333 38.624 39.000 -0.071 0.000 1.113 46 F HN 0.085 nan 8.300 nan 0.000 0.579 47 L N 0.057 121.217 121.223 -0.105 0.000 2.425 47 L HA 0.199 4.541 4.340 0.003 0.000 0.215 47 L C 0.827 177.677 176.870 -0.033 0.000 1.065 47 L CA -0.072 54.735 54.840 -0.055 0.000 0.842 47 L CB -0.209 41.777 42.059 -0.122 0.000 1.033 47 L HN -0.128 nan 8.230 nan 0.000 0.474 48 K N 1.313 121.681 120.400 -0.053 0.000 2.453 48 K HA 0.179 4.501 4.320 0.003 0.000 0.280 48 K C 1.011 177.605 176.600 -0.010 0.000 1.045 48 K CA 0.824 57.092 56.287 -0.032 0.000 1.059 48 K CB 0.327 32.802 32.500 -0.041 0.000 0.901 48 K HN 0.308 nan 8.250 nan 0.000 0.475 49 G N 1.911 110.708 108.800 -0.006 0.000 2.241 49 G HA2 -0.319 3.643 3.960 0.003 0.000 0.244 49 G HA3 -0.319 3.643 3.960 0.003 0.000 0.244 49 G C 0.457 175.361 174.900 0.005 0.000 0.998 49 G CA 0.431 45.532 45.100 0.001 0.000 0.621 49 G HN 0.738 nan 8.290 nan 0.000 0.519 50 T N -1.945 112.614 114.554 0.008 0.000 2.732 50 T HA 0.686 5.037 4.350 0.003 0.000 0.287 50 T C 1.268 175.974 174.700 0.010 0.000 0.993 50 T CA 1.042 63.150 62.100 0.012 0.000 0.966 50 T CB 1.813 70.694 68.868 0.020 0.000 1.047 50 T HN 0.820 nan 8.240 nan 0.000 0.527 51 S N -0.661 115.047 115.700 0.013 0.000 2.691 51 S HA 0.247 4.719 4.470 0.003 0.000 0.241 51 S C 0.322 174.932 174.600 0.017 0.000 1.077 51 S CA -0.290 57.917 58.200 0.012 0.000 0.900 51 S CB -0.160 63.047 63.200 0.011 0.000 0.805 51 S HN 0.788 nan 8.310 nan 0.000 0.529 52 E N 1.136 121.350 120.200 0.024 0.000 2.222 52 E HA 0.413 4.764 4.350 0.003 0.000 0.267 52 E C -1.100 175.529 176.600 0.049 0.000 0.963 52 E CA -0.744 55.680 56.400 0.039 0.000 0.837 52 E CB 1.988 31.717 29.700 0.049 0.000 1.183 52 E HN 0.089 nan 8.360 nan 0.000 0.403 53 V N 4.296 124.250 119.914 0.067 0.000 2.425 53 V HA 0.040 4.161 4.120 0.003 0.000 0.276 53 V C -1.939 174.252 176.094 0.161 0.000 1.017 53 V CA -1.161 61.186 62.300 0.079 0.000 1.062 53 V CB -0.583 31.244 31.823 0.007 0.000 0.997 53 V HN 0.554 nan 8.190 nan 0.000 0.476 54 P HA 0.043 nan 4.420 nan 0.000 0.265 54 P C 0.203 177.555 177.300 0.086 0.000 1.187 54 P CA 0.208 63.343 63.100 0.060 0.000 0.766 54 P CB 0.608 32.321 31.700 0.023 0.000 0.820 55 Q N 1.299 121.089 119.800 -0.018 0.000 2.396 55 Q HA 0.079 4.420 4.340 0.003 0.000 0.220 55 Q C 0.062 176.001 176.000 -0.102 0.000 0.900 55 Q CA 0.736 56.454 55.803 -0.142 0.000 0.925 55 Q CB 0.077 28.623 28.738 -0.320 0.000 1.065 55 Q HN 0.533 nan 8.270 nan 0.000 0.535 56 N N 1.213 119.867 118.700 -0.076 0.000 2.599 56 N HA 0.091 4.833 4.740 0.003 0.000 0.309 56 N C -1.302 174.170 175.510 -0.064 0.000 1.743 56 N CA -0.127 52.880 53.050 -0.071 0.000 0.918 56 N CB 0.594 39.041 38.487 -0.067 0.000 1.339 56 N HN 0.036 nan 8.380 nan 0.000 0.493 57 N N 1.322 119.975 118.700 -0.079 0.000 2.425 57 N HA 0.227 4.969 4.740 0.003 0.000 0.268 57 N C -1.949 173.478 175.510 -0.138 0.000 0.991 57 N CA -1.893 51.095 53.050 -0.103 0.000 0.931 57 N CB 1.805 40.217 38.487 -0.125 0.000 1.130 57 N HN 0.016 nan 8.380 nan 0.000 0.493 58 P HA -0.029 nan 4.420 nan 0.000 0.221 58 P C 0.770 178.012 177.300 -0.097 0.000 1.150 58 P CA 0.975 64.031 63.100 -0.073 0.000 0.800 58 P CB 0.670 32.350 31.700 -0.034 0.000 0.787 59 E N -0.144 119.965 120.200 -0.151 0.000 2.047 59 E HA -0.140 4.211 4.350 0.003 0.000 0.191 59 E C 2.049 178.364 176.600 -0.475 0.000 0.987 59 E CA 0.716 57.004 56.400 -0.186 0.000 0.799 59 E CB -0.679 28.964 29.700 -0.096 0.000 0.752 59 E HN 0.169 nan 8.360 nan 0.000 0.449 60 L N 1.172 121.870 121.223 -0.874 0.000 2.043 60 L HA -0.301 4.040 4.340 0.003 0.000 0.212 60 L C 2.395 179.167 176.870 -0.163 0.000 1.075 60 L CA 1.608 55.830 54.840 -1.030 0.000 0.752 60 L CB -0.086 41.464 42.059 -0.850 0.000 0.891 60 L HN 0.153 nan 8.230 nan 0.000 0.432 61 Q N -0.740 119.009 119.800 -0.085 0.000 2.119 61 Q HA -0.149 4.192 4.340 0.003 0.000 0.201 61 Q C 2.303 178.375 176.000 0.121 0.000 0.972 61 Q CA 1.385 57.224 55.803 0.060 0.000 0.847 61 Q CB -0.229 28.513 28.738 0.007 0.000 0.903 61 Q HN 0.715 nan 8.270 nan 0.000 0.433 62 A N 0.351 123.223 122.820 0.087 0.000 1.898 62 A HA -0.237 4.085 4.320 0.003 0.000 0.216 62 A C 1.733 179.437 177.584 0.200 0.000 1.181 62 A CA 1.745 53.857 52.037 0.125 0.000 0.620 62 A CB -0.808 18.245 19.000 0.089 0.000 0.819 62 A HN 0.484 nan 8.150 nan 0.000 0.442 63 H N -0.061 119.088 119.070 0.132 0.000 2.251 63 H HA -0.087 4.470 4.556 0.002 0.000 0.294 63 H C 2.204 177.717 175.328 0.309 0.000 1.078 63 H CA 2.490 58.691 56.048 0.256 0.000 1.246 63 H CB -0.219 29.752 29.762 0.349 0.000 1.358 63 H HN 0.388 nan 8.280 nan 0.000 0.488 64 A N 0.067 123.231 122.820 0.573 0.000 1.972 64 A HA -0.081 4.241 4.320 0.003 0.000 0.219 64 A C 2.627 180.422 177.584 0.351 0.000 1.169 64 A CA 1.432 53.723 52.037 0.423 0.000 0.635 64 A CB -1.367 17.912 19.000 0.465 0.000 0.810 64 A HN 0.678 nan 8.150 nan 0.000 0.446 65 G N -0.179 108.822 108.800 0.335 0.000 2.418 65 G HA2 -0.232 3.729 3.960 0.003 0.000 0.217 65 G HA3 -0.232 3.729 3.960 0.003 0.000 0.217 65 G C 1.664 176.785 174.900 0.368 0.000 1.158 65 G CA 1.095 46.425 45.100 0.385 0.000 0.771 65 G HN 0.588 nan 8.290 nan 0.000 0.545 66 K N 0.003 120.548 120.400 0.242 0.000 2.097 66 K HA -0.006 4.316 4.320 0.003 0.000 0.206 66 K C 2.573 179.269 176.600 0.160 0.000 1.049 66 K CA 0.977 57.372 56.287 0.181 0.000 0.933 66 K CB -0.271 32.286 32.500 0.097 0.000 0.717 66 K HN 0.210 nan 8.250 nan 0.000 0.442 67 V N 0.892 120.885 119.914 0.131 0.000 2.252 67 V HA -0.263 3.859 4.120 0.003 0.000 0.249 67 V C 1.984 178.078 176.094 -0.000 0.000 1.056 67 V CA 1.873 64.192 62.300 0.032 0.000 1.022 67 V CB -0.575 31.203 31.823 -0.075 0.000 0.641 67 V HN 0.192 nan 8.190 nan 0.000 0.445 68 F N 0.051 119.960 119.950 -0.068 0.000 2.234 68 F HA -0.084 4.445 4.527 0.002 0.000 0.299 68 F C 2.458 178.368 175.800 0.183 0.000 1.087 68 F CA 1.725 59.695 58.000 -0.051 0.000 1.340 68 F CB -0.238 38.455 39.000 -0.511 0.000 1.031 68 F HN 0.006 nan 8.300 nan 0.000 0.500 69 K N 0.729 121.390 120.400 0.436 0.000 2.097 69 K HA -0.143 4.179 4.320 0.003 0.000 0.205 69 K C 1.995 178.597 176.600 0.004 0.000 1.050 69 K CA 1.048 57.459 56.287 0.207 0.000 0.938 69 K CB -0.234 32.453 32.500 0.312 0.000 0.718 69 K HN 0.294 nan 8.250 nan 0.000 0.442 70 L N 0.544 121.793 121.223 0.044 0.000 2.046 70 L HA -0.175 4.167 4.340 0.003 0.000 0.208 70 L C 2.308 179.125 176.870 -0.088 0.000 1.077 70 L CA 0.792 55.610 54.840 -0.036 0.000 0.747 70 L CB -0.314 41.738 42.059 -0.012 0.000 0.896 70 L HN -0.000 nan 8.230 nan 0.000 0.432 71 V N -0.879 119.018 119.914 -0.027 0.000 2.490 71 V HA -0.336 3.786 4.120 0.003 0.000 0.250 71 V C 2.160 178.154 176.094 -0.167 0.000 1.061 71 V CA 1.935 64.224 62.300 -0.019 0.000 1.064 71 V CB -0.817 31.110 31.823 0.173 0.000 0.670 71 V HN 0.484 nan 8.190 nan 0.000 0.461 72 Y N 1.252 121.359 120.300 -0.321 0.000 2.200 72 Y HA -0.174 4.377 4.550 0.002 0.000 0.290 72 Y C 2.495 178.120 175.900 -0.458 0.000 1.137 72 Y CA 1.903 59.683 58.100 -0.534 0.000 1.163 72 Y CB -0.074 37.936 38.460 -0.751 0.000 0.988 72 Y HN 0.293 nan 8.280 nan 0.000 0.518 73 E N 0.529 120.243 120.200 -0.811 0.000 2.153 73 E HA -0.184 4.168 4.350 0.003 0.000 0.194 73 E C 2.362 178.635 176.600 -0.544 0.000 0.988 73 E CA 0.799 56.710 56.400 -0.815 0.000 0.811 73 E CB -0.249 29.181 29.700 -0.451 0.000 0.746 73 E HN 0.635 nan 8.360 nan 0.000 0.466 74 A N 1.600 124.183 122.820 -0.394 0.000 1.908 74 A HA -0.168 4.153 4.320 0.003 0.000 0.218 74 A C 2.406 179.808 177.584 -0.303 0.000 1.181 74 A CA 1.774 53.635 52.037 -0.292 0.000 0.627 74 A CB -0.629 18.239 19.000 -0.220 0.000 0.818 74 A HN 0.302 nan 8.150 nan 0.000 0.445 75 A N -0.321 122.278 122.820 -0.369 0.000 1.972 75 A HA -0.025 4.296 4.320 0.003 0.000 0.219 75 A C 1.972 179.382 177.584 -0.289 0.000 1.169 75 A CA 1.569 53.411 52.037 -0.326 0.000 0.635 75 A CB -0.407 18.354 19.000 -0.397 0.000 0.810 75 A HN 0.427 nan 8.150 nan 0.000 0.446 76 I N -0.435 119.904 120.570 -0.385 0.000 2.333 76 I HA -0.183 3.989 4.170 0.003 0.000 0.246 76 I C 2.550 178.529 176.117 -0.231 0.000 1.106 76 I CA 1.526 62.645 61.300 -0.302 0.000 1.411 76 I CB -1.473 36.279 38.000 -0.414 0.000 1.082 76 I HN 0.529 nan 8.210 nan 0.000 0.420 77 Q N 1.007 120.651 119.800 -0.260 0.000 2.084 77 Q HA -0.178 4.163 4.340 0.003 0.000 0.202 77 Q C 2.442 178.352 176.000 -0.150 0.000 0.978 77 Q CA 1.401 57.089 55.803 -0.192 0.000 0.844 77 Q CB 0.008 28.630 28.738 -0.194 0.000 0.898 77 Q HN 0.449 nan 8.270 nan 0.000 0.426 78 L N 0.601 121.729 121.223 -0.158 0.000 2.042 78 L HA -0.215 4.126 4.340 0.003 0.000 0.210 78 L C 2.696 179.506 176.870 -0.100 0.000 1.076 78 L CA 1.437 56.203 54.840 -0.122 0.000 0.749 78 L CB -0.493 41.490 42.059 -0.125 0.000 0.893 78 L HN 0.360 nan 8.230 nan 0.000 0.432 79 E N -0.030 120.105 120.200 -0.108 0.000 2.107 79 E HA -0.146 4.206 4.350 0.003 0.000 0.191 79 E C 2.176 178.735 176.600 -0.070 0.000 0.982 79 E CA 1.210 57.561 56.400 -0.082 0.000 0.809 79 E CB 0.235 29.886 29.700 -0.082 0.000 0.756 79 E HN 0.307 nan 8.360 nan 0.000 0.459 80 V N 0.706 120.571 119.914 -0.080 0.000 2.346 80 V HA -0.181 3.940 4.120 0.003 0.000 0.244 80 V C 2.624 178.682 176.094 -0.061 0.000 1.037 80 V CA 2.269 64.528 62.300 -0.067 0.000 1.029 80 V CB -0.519 31.258 31.823 -0.076 0.000 0.663 80 V HN 0.480 nan 8.190 nan 0.000 0.454 81 T N -3.823 110.689 114.554 -0.071 0.000 3.034 81 T HA 0.361 4.712 4.350 0.003 0.000 0.248 81 T C 1.577 176.241 174.700 -0.059 0.000 1.040 81 T CA 1.254 63.316 62.100 -0.063 0.000 1.107 81 T CB 0.982 69.808 68.868 -0.071 0.000 0.932 81 T HN 0.945 nan 8.240 nan 0.000 0.474 82 G N 0.867 109.628 108.800 -0.065 0.000 2.195 82 G HA2 -0.142 3.820 3.960 0.003 0.000 0.224 82 G HA3 -0.142 3.820 3.960 0.003 0.000 0.224 82 G C 0.181 175.042 174.900 -0.065 0.000 0.990 82 G CA 0.345 45.409 45.100 -0.059 0.000 0.639 82 G HN 1.619 nan 8.290 nan 0.000 0.514 83 V N -2.498 117.372 119.914 -0.074 0.000 3.158 83 V HA 0.916 5.038 4.120 0.003 0.000 0.311 83 V C 0.044 176.080 176.094 -0.097 0.000 1.181 83 V CA -1.031 61.222 62.300 -0.078 0.000 1.054 83 V CB 2.145 33.927 31.823 -0.069 0.000 1.085 83 V HN 0.646 nan 8.190 nan 0.000 0.446 84 V N 1.874 121.729 119.914 -0.098 0.000 2.333 84 V HA 0.369 4.491 4.120 0.003 0.000 0.274 84 V C 0.128 176.165 176.094 -0.095 0.000 1.028 84 V CA -0.484 61.750 62.300 -0.110 0.000 0.851 84 V CB 1.071 32.823 31.823 -0.120 0.000 1.000 84 V HN 0.711 nan 8.190 nan 0.000 0.456 85 V N 4.606 124.464 119.914 -0.092 0.000 2.439 85 V HA 0.107 4.228 4.120 0.003 0.000 0.271 85 V C 0.874 176.926 176.094 -0.070 0.000 1.040 85 V CA -0.077 62.177 62.300 -0.076 0.000 1.002 85 V CB 0.765 32.545 31.823 -0.072 0.000 1.000 85 V HN 0.935 nan 8.190 nan 0.000 0.477 86 T N 5.630 120.148 114.554 -0.061 0.000 2.751 86 T HA 0.239 4.591 4.350 0.003 0.000 0.290 86 T C 0.071 174.748 174.700 -0.039 0.000 0.919 86 T CA -0.402 61.667 62.100 -0.052 0.000 1.136 86 T CB 0.132 68.971 68.868 -0.048 0.000 0.875 86 T HN 0.919 nan 8.240 nan 0.000 0.532 87 D N 2.396 122.775 120.400 -0.034 0.000 2.616 87 D HA 0.511 5.153 4.640 0.003 0.000 0.260 87 D C 1.435 177.728 176.300 -0.011 0.000 1.158 87 D CA -0.819 53.167 54.000 -0.024 0.000 1.085 87 D CB 0.448 41.233 40.800 -0.026 0.000 1.222 87 D HN 0.299 nan 8.370 nan 0.000 0.626 88 A N -0.426 122.391 122.820 -0.005 0.000 1.940 88 A HA -0.134 4.188 4.320 0.003 0.000 0.219 88 A C 2.077 179.668 177.584 0.012 0.000 1.176 88 A CA 2.407 54.447 52.037 0.004 0.000 0.631 88 A CB -1.308 17.695 19.000 0.006 0.000 0.814 88 A HN 0.652 nan 8.150 nan 0.000 0.446 89 T N 0.421 114.982 114.554 0.011 0.000 2.777 89 T HA -0.057 4.295 4.350 0.003 0.000 0.266 89 T C 1.763 176.480 174.700 0.028 0.000 1.040 89 T CA 1.443 63.555 62.100 0.020 0.000 1.141 89 T CB -0.345 68.532 68.868 0.014 0.000 0.868 89 T HN 0.395 nan 8.240 nan 0.000 0.444 90 L N 0.421 121.652 121.223 0.013 0.000 2.141 90 L HA -0.030 4.312 4.340 0.003 0.000 0.209 90 L C 2.594 179.481 176.870 0.029 0.000 1.094 90 L CA 1.142 55.991 54.840 0.016 0.000 0.763 90 L CB -0.468 41.580 42.059 -0.018 0.000 0.908 90 L HN 0.229 nan 8.230 nan 0.000 0.437 91 K N 0.121 120.533 120.400 0.020 0.000 2.057 91 K HA -0.177 4.145 4.320 0.003 0.000 0.206 91 K C 1.793 178.419 176.600 0.044 0.000 1.050 91 K CA 1.589 57.892 56.287 0.025 0.000 0.935 91 K CB -0.239 32.269 32.500 0.014 0.000 0.715 91 K HN 0.192 nan 8.250 nan 0.000 0.439 92 N N 1.227 119.953 118.700 0.044 0.000 2.331 92 N HA -0.068 4.674 4.740 0.003 0.000 0.180 92 N C 1.642 177.194 175.510 0.070 0.000 1.019 92 N CA 0.522 53.600 53.050 0.047 0.000 0.881 92 N CB 0.020 38.529 38.487 0.037 0.000 0.972 92 N HN 0.066 nan 8.380 nan 0.000 0.435 93 L N -0.538 120.745 121.223 0.100 0.000 2.046 93 L HA -0.061 4.280 4.340 0.003 0.000 0.208 93 L C 2.357 179.419 176.870 0.319 0.000 1.077 93 L CA 1.376 56.330 54.840 0.189 0.000 0.747 93 L CB -0.954 41.233 42.059 0.213 0.000 0.896 93 L HN 0.349 nan 8.230 nan 0.000 0.432 94 G N -1.236 107.688 108.800 0.206 0.000 2.440 94 G HA2 -0.325 3.636 3.960 0.003 0.000 0.218 94 G HA3 -0.325 3.636 3.960 0.003 0.000 0.218 94 G C 1.799 176.806 174.900 0.178 0.000 1.154 94 G CA 1.069 46.287 45.100 0.197 0.000 0.767 94 G HN 0.380 nan 8.290 nan 0.000 0.552 95 S N -0.443 115.323 115.700 0.109 0.000 2.356 95 S HA -0.146 4.326 4.470 0.003 0.000 0.223 95 S C 2.466 177.091 174.600 0.043 0.000 1.032 95 S CA 1.801 60.040 58.200 0.065 0.000 1.005 95 S CB -0.497 62.727 63.200 0.041 0.000 0.867 95 S HN 0.324 nan 8.310 nan 0.000 0.449 96 V N 1.340 121.262 119.914 0.014 0.000 2.515 96 V HA -0.131 3.990 4.120 0.003 0.000 0.250 96 V C 1.913 177.938 176.094 -0.116 0.000 1.058 96 V CA 2.601 64.864 62.300 -0.061 0.000 1.064 96 V CB -0.867 30.900 31.823 -0.093 0.000 0.675 96 V HN 0.689 nan 8.190 nan 0.000 0.461 97 H N -0.518 118.585 119.070 0.055 0.000 2.353 97 H HA -0.079 4.478 4.556 0.003 0.000 0.300 97 H C 2.274 177.621 175.328 0.031 0.000 1.090 97 H CA 2.080 58.156 56.048 0.047 0.000 1.327 97 H CB -0.339 29.490 29.762 0.111 0.000 1.383 97 H HN 0.381 nan 8.280 nan 0.000 0.508 98 V N -0.008 119.994 119.914 0.146 0.000 2.343 98 V HA -0.254 3.868 4.120 0.003 0.000 0.247 98 V C 2.224 178.340 176.094 0.037 0.000 1.051 98 V CA 1.995 64.351 62.300 0.093 0.000 1.036 98 V CB -0.501 31.372 31.823 0.083 0.000 0.654 98 V HN 0.417 nan 8.190 nan 0.000 0.451 99 S N -0.465 115.243 115.700 0.014 0.000 2.400 99 S HA -0.155 4.316 4.470 0.003 0.000 0.232 99 S C 1.792 176.374 174.600 -0.031 0.000 1.025 99 S CA 1.107 59.302 58.200 -0.009 0.000 0.993 99 S CB -0.216 62.975 63.200 -0.014 0.000 0.808 99 S HN 0.447 nan 8.310 nan 0.000 0.478 100 K N 0.425 120.793 120.400 -0.054 0.000 2.404 100 K HA 0.227 4.549 4.320 0.003 0.000 0.194 100 K C 1.167 177.706 176.600 -0.102 0.000 1.023 100 K CA 0.483 56.708 56.287 -0.105 0.000 1.094 100 K CB -0.134 32.262 32.500 -0.174 0.000 0.841 100 K HN 0.435 nan 8.250 nan 0.000 0.523 101 G N 1.258 110.034 108.800 -0.039 0.000 2.160 101 G HA2 -0.229 3.732 3.960 0.003 0.000 0.244 101 G HA3 -0.229 3.732 3.960 0.003 0.000 0.244 101 G C 0.060 174.983 174.900 0.039 0.000 1.022 101 G CA 0.179 45.278 45.100 -0.002 0.000 0.741 101 G HN 0.102 nan 8.290 nan 0.000 0.508 102 V N 0.407 120.345 119.914 0.040 0.000 2.530 102 V HA 0.696 4.817 4.120 0.003 0.000 0.282 102 V C 0.864 177.156 176.094 0.330 0.000 1.048 102 V CA 0.180 62.562 62.300 0.136 0.000 0.997 102 V CB 1.157 33.047 31.823 0.113 0.000 0.987 102 V HN 1.116 nan 8.190 nan 0.000 0.477 103 A N 2.949 126.113 122.820 0.573 0.000 2.313 103 A HA 0.592 4.914 4.320 0.003 0.000 0.323 103 A C 0.783 178.574 177.584 0.345 0.000 1.133 103 A CA -0.553 51.666 52.037 0.302 0.000 0.847 103 A CB 0.722 19.771 19.000 0.081 0.000 1.308 103 A HN 0.734 nan 8.150 nan 0.000 0.475 104 D N 0.646 121.208 120.400 0.271 0.000 2.190 104 D HA -0.135 4.506 4.640 0.003 0.000 0.200 104 D C 1.833 178.332 176.300 0.331 0.000 0.992 104 D CA 2.101 56.285 54.000 0.307 0.000 0.854 104 D CB -0.175 40.684 40.800 0.099 0.000 0.936 104 D HN 0.599 nan 8.370 nan 0.000 0.462 105 A N -0.565 122.338 122.820 0.137 0.000 2.206 105 A HA -0.071 4.250 4.320 0.003 0.000 0.211 105 A C 1.537 179.160 177.584 0.066 0.000 1.158 105 A CA 0.663 52.737 52.037 0.062 0.000 0.761 105 A CB -0.641 18.329 19.000 -0.051 0.000 0.801 105 A HN 0.329 nan 8.150 nan 0.000 0.473 106 H N -1.875 117.276 119.070 0.135 0.000 2.428 106 H HA -0.026 4.532 4.556 0.003 0.000 0.296 106 H C 1.452 176.790 175.328 0.016 0.000 1.062 106 H CA 1.604 57.674 56.048 0.037 0.000 1.350 106 H CB -0.145 29.587 29.762 -0.050 0.000 1.403 106 H HN 0.562 nan 8.280 nan 0.000 0.533 107 F N 0.645 120.714 119.950 0.198 0.000 2.120 107 F HA -0.135 4.394 4.527 0.003 0.000 0.300 107 F C -0.546 175.381 175.800 0.212 0.000 1.095 107 F CA 0.795 58.932 58.000 0.229 0.000 1.249 107 F CB -1.549 37.577 39.000 0.210 0.000 0.995 107 F HN 0.214 nan 8.300 nan 0.000 0.480 108 P HA -0.082 nan 4.420 nan 0.000 0.223 108 P C 1.896 179.229 177.300 0.054 0.000 1.151 108 P CA 1.005 64.184 63.100 0.133 0.000 0.787 108 P CB -0.074 31.685 31.700 0.099 0.000 0.788 109 V N -0.131 119.827 119.914 0.073 0.000 2.244 109 V HA -0.185 3.937 4.120 0.003 0.000 0.244 109 V C 2.522 178.606 176.094 -0.016 0.000 1.042 109 V CA 1.828 64.145 62.300 0.029 0.000 1.006 109 V CB -1.215 30.651 31.823 0.071 0.000 0.641 109 V HN -0.050 nan 8.190 nan 0.000 0.446 110 V N -0.030 119.894 119.914 0.016 0.000 2.626 110 V HA -0.236 3.885 4.120 0.003 0.000 0.252 110 V C 2.360 178.368 176.094 -0.144 0.000 1.067 110 V CA 2.069 64.395 62.300 0.043 0.000 1.081 110 V CB -0.712 31.210 31.823 0.166 0.000 0.686 110 V HN 0.563 nan 8.190 nan 0.000 0.468 111 K N 0.155 120.309 120.400 -0.409 0.000 2.002 111 K HA -0.205 4.116 4.320 0.003 0.000 0.209 111 K C 2.207 178.570 176.600 -0.394 0.000 1.048 111 K CA 1.642 57.399 56.287 -0.883 0.000 0.930 111 K CB -0.079 32.039 32.500 -0.637 0.000 0.714 111 K HN 0.347 nan 8.250 nan 0.000 0.438 112 E N 0.306 120.388 120.200 -0.196 0.000 2.106 112 E HA -0.147 4.205 4.350 0.003 0.000 0.192 112 E C 1.945 178.493 176.600 -0.088 0.000 0.984 112 E CA 1.139 57.474 56.400 -0.108 0.000 0.806 112 E CB -0.271 29.392 29.700 -0.062 0.000 0.750 112 E HN 0.449 nan 8.360 nan 0.000 0.458 113 A N 1.155 123.927 122.820 -0.080 0.000 1.933 113 A HA -0.134 4.188 4.320 0.003 0.000 0.218 113 A C 2.309 179.961 177.584 0.113 0.000 1.175 113 A CA 1.046 53.065 52.037 -0.030 0.000 0.628 113 A CB -0.557 18.332 19.000 -0.186 0.000 0.814 113 A HN 0.172 nan 8.150 nan 0.000 0.444 114 I N -0.653 119.944 120.570 0.044 0.000 2.286 114 I HA -0.188 3.984 4.170 0.003 0.000 0.245 114 I C 2.299 178.360 176.117 -0.093 0.000 1.104 114 I CA 0.844 62.123 61.300 -0.034 0.000 1.397 114 I CB -0.268 37.515 38.000 -0.361 0.000 1.072 114 I HN 0.278 nan 8.210 nan 0.000 0.417 115 L N 0.501 121.658 121.223 -0.111 0.000 2.056 115 L HA -0.182 4.160 4.340 0.003 0.000 0.207 115 L C 2.520 179.356 176.870 -0.057 0.000 1.078 115 L CA 1.442 56.242 54.840 -0.066 0.000 0.749 115 L CB -0.451 41.608 42.059 0.001 0.000 0.901 115 L HN 0.167 nan 8.230 nan 0.000 0.433 116 K N -0.711 119.659 120.400 -0.050 0.000 2.062 116 K HA -0.091 4.231 4.320 0.003 0.000 0.205 116 K C 2.085 178.660 176.600 -0.041 0.000 1.051 116 K CA 1.621 57.873 56.287 -0.058 0.000 0.941 116 K CB -0.232 32.239 32.500 -0.048 0.000 0.719 116 K HN 0.229 nan 8.250 nan 0.000 0.440 117 T N 1.965 116.535 114.554 0.026 0.000 2.708 117 T HA -0.098 4.253 4.350 0.003 0.000 0.266 117 T C 1.793 176.457 174.700 -0.061 0.000 1.037 117 T CA 1.009 63.149 62.100 0.066 0.000 1.146 117 T CB -0.068 68.980 68.868 0.299 0.000 0.865 117 T HN 0.055 nan 8.240 nan 0.000 0.435 118 I N 1.191 121.677 120.570 -0.140 0.000 2.394 118 I HA -0.042 4.130 4.170 0.003 0.000 0.251 118 I C 2.344 178.404 176.117 -0.096 0.000 1.136 118 I CA 1.218 62.363 61.300 -0.258 0.000 1.425 118 I CB -0.896 36.722 38.000 -0.636 0.000 1.079 118 I HN 0.275 nan 8.210 nan 0.000 0.425 119 K N 1.234 121.587 120.400 -0.079 0.000 2.097 119 K HA -0.160 4.161 4.320 0.003 0.000 0.205 119 K C 1.881 178.401 176.600 -0.133 0.000 1.050 119 K CA 1.210 57.410 56.287 -0.146 0.000 0.938 119 K CB 0.174 32.448 32.500 -0.377 0.000 0.718 119 K HN 0.342 nan 8.250 nan 0.000 0.442 120 E N -0.052 120.083 120.200 -0.108 0.000 2.107 120 E HA -0.123 4.229 4.350 0.003 0.000 0.191 120 E C 1.977 178.535 176.600 -0.070 0.000 0.982 120 E CA 1.019 57.372 56.400 -0.078 0.000 0.809 120 E CB 0.142 29.816 29.700 -0.044 0.000 0.756 120 E HN 0.061 nan 8.360 nan 0.000 0.459 121 V N 1.479 121.316 119.914 -0.127 0.000 2.295 121 V HA -0.206 3.915 4.120 0.003 0.000 0.246 121 V C 2.453 178.524 176.094 -0.037 0.000 1.049 121 V CA 1.877 64.070 62.300 -0.178 0.000 1.024 121 V CB -0.331 31.303 31.823 -0.315 0.000 0.648 121 V HN 0.295 nan 8.190 nan 0.000 0.447 122 V N -2.116 117.815 119.914 0.028 0.000 3.506 122 V HA 0.468 4.590 4.120 0.003 0.000 0.263 122 V C 1.576 177.735 176.094 0.109 0.000 1.203 122 V CA 0.751 63.111 62.300 0.100 0.000 1.133 122 V CB -0.794 31.136 31.823 0.179 0.000 0.802 122 V HN 0.612 nan 8.190 nan 0.000 0.459 123 G N 1.400 110.246 108.800 0.077 0.000 2.685 123 G HA2 -0.387 3.575 3.960 0.003 0.000 0.329 123 G HA3 -0.387 3.575 3.960 0.003 0.000 0.329 123 G C 1.301 176.277 174.900 0.126 0.000 1.271 123 G CA 1.465 46.601 45.100 0.060 0.000 1.003 123 G HN 1.626 nan 8.290 nan 0.000 0.549 124 A N -0.182 122.701 122.820 0.105 0.000 2.172 124 A HA 0.164 4.485 4.320 0.003 0.000 0.216 124 A C 2.063 179.734 177.584 0.145 0.000 1.154 124 A CA 2.111 54.219 52.037 0.119 0.000 0.701 124 A CB -0.285 18.762 19.000 0.078 0.000 0.789 124 A HN 0.597 nan 8.150 nan 0.000 0.465 125 K N -1.816 118.675 120.400 0.152 0.000 2.444 125 K HA -0.020 4.301 4.320 0.003 0.000 0.193 125 K C -0.094 176.605 176.600 0.164 0.000 1.024 125 K CA -0.375 55.991 56.287 0.131 0.000 1.077 125 K CB 0.052 32.617 32.500 0.107 0.000 0.833 125 K HN 0.624 nan 8.250 nan 0.000 0.517 126 W N 2.814 124.138 121.300 0.040 0.000 2.210 126 W HA -0.051 4.610 4.660 0.002 0.000 0.330 126 W C 0.290 176.837 176.519 0.047 0.000 1.334 126 W CA 0.634 58.006 57.345 0.046 0.000 1.227 126 W CB 0.561 30.038 29.460 0.030 0.000 1.178 126 W HN -0.034 nan 8.180 nan 0.000 0.560 127 S N 2.607 117.965 115.700 -0.570 0.000 2.651 127 S HA 0.350 4.822 4.470 0.003 0.000 0.279 127 S C 0.311 174.389 174.600 -0.870 0.000 1.148 127 S CA -0.846 57.057 58.200 -0.495 0.000 0.837 127 S CB 1.958 65.029 63.200 -0.214 0.000 1.138 127 S HN 0.654 nan 8.310 nan 0.000 0.478 128 E N 0.548 120.453 120.200 -0.490 0.000 2.106 128 E HA -0.172 4.180 4.350 0.003 0.000 0.192 128 E C 1.557 177.984 176.600 -0.288 0.000 0.984 128 E CA 1.324 57.490 56.400 -0.389 0.000 0.806 128 E CB -0.150 29.462 29.700 -0.147 0.000 0.750 128 E HN 0.806 nan 8.360 nan 0.000 0.458 129 E N 0.894 120.967 120.200 -0.210 0.000 2.130 129 E HA -0.218 4.134 4.350 0.003 0.000 0.196 129 E C 1.892 178.412 176.600 -0.133 0.000 0.998 129 E CA 0.795 57.115 56.400 -0.132 0.000 0.806 129 E CB -0.081 29.565 29.700 -0.090 0.000 0.738 129 E HN 0.132 nan 8.360 nan 0.000 0.459 130 L N 0.903 122.001 121.223 -0.207 0.000 2.072 130 L HA -0.056 4.285 4.340 0.003 0.000 0.205 130 L C 1.973 178.838 176.870 -0.008 0.000 1.079 130 L CA 1.868 56.646 54.840 -0.103 0.000 0.752 130 L CB -0.755 41.204 42.059 -0.167 0.000 0.906 130 L HN 0.247 nan 8.230 nan 0.000 0.436 131 N N -1.190 117.373 118.700 -0.228 0.000 2.120 131 N HA -0.227 4.515 4.740 0.003 0.000 0.188 131 N C 1.985 177.552 175.510 0.096 0.000 1.024 131 N CA 1.430 54.494 53.050 0.023 0.000 0.852 131 N CB 0.058 38.528 38.487 -0.027 0.000 1.003 131 N HN 0.513 nan 8.380 nan 0.000 0.424 132 S N 0.351 116.047 115.700 -0.007 0.000 2.368 132 S HA -0.060 4.412 4.470 0.003 0.000 0.225 132 S C 2.141 176.766 174.600 0.042 0.000 1.030 132 S CA 1.308 59.520 58.200 0.020 0.000 0.999 132 S CB -0.399 62.788 63.200 -0.022 0.000 0.844 132 S HN 0.443 nan 8.310 nan 0.000 0.459 133 A N 0.182 123.018 122.820 0.027 0.000 1.877 133 A HA -0.052 4.269 4.320 0.003 0.000 0.216 133 A C 1.895 179.474 177.584 -0.009 0.000 1.186 133 A CA 1.494 53.524 52.037 -0.011 0.000 0.620 133 A CB -1.320 17.652 19.000 -0.046 0.000 0.822 133 A HN 0.801 nan 8.150 nan 0.000 0.443 134 W N 0.017 121.347 121.300 0.050 0.000 2.467 134 W HA -0.022 4.639 4.660 0.002 0.000 0.275 134 W C 2.547 179.119 176.519 0.089 0.000 1.239 134 W CA 1.607 59.003 57.345 0.085 0.000 1.266 134 W CB -0.443 29.083 29.460 0.110 0.000 1.112 134 W HN 0.238 nan 8.180 nan 0.000 0.576 135 T N 0.638 115.372 114.554 0.299 0.000 2.770 135 T HA -0.148 4.204 4.350 0.003 0.000 0.263 135 T C 1.760 176.558 174.700 0.162 0.000 1.039 135 T CA 1.444 63.673 62.100 0.215 0.000 1.142 135 T CB -0.351 68.610 68.868 0.156 0.000 0.868 135 T HN 0.005 nan 8.240 nan 0.000 0.435 136 I N 1.488 122.114 120.570 0.093 0.000 2.127 136 I HA -0.203 3.968 4.170 0.003 0.000 0.241 136 I C 2.937 179.067 176.117 0.022 0.000 1.075 136 I CA 1.290 62.614 61.300 0.040 0.000 1.334 136 I CB -0.519 37.478 38.000 -0.004 0.000 1.040 136 I HN 0.182 nan 8.210 nan 0.000 0.405 137 A N -0.136 122.680 122.820 -0.007 0.000 1.933 137 A HA -0.274 4.047 4.320 0.003 0.000 0.218 137 A C 2.291 179.885 177.584 0.016 0.000 1.175 137 A CA 1.567 53.565 52.037 -0.066 0.000 0.628 137 A CB -0.970 17.910 19.000 -0.201 0.000 0.814 137 A HN 0.537 nan 8.150 nan 0.000 0.444 138 Y N 0.697 121.015 120.300 0.030 0.000 2.153 138 Y HA -0.172 4.380 4.550 0.003 0.000 0.289 138 Y C 2.042 177.958 175.900 0.026 0.000 1.127 138 Y CA 1.895 60.027 58.100 0.053 0.000 1.131 138 Y CB -0.140 38.383 38.460 0.107 0.000 0.995 138 Y HN 0.322 nan 8.280 nan 0.000 0.505 139 D N 0.153 120.688 120.400 0.226 0.000 2.106 139 D HA -0.188 4.453 4.640 0.003 0.000 0.191 139 D C 2.023 178.306 176.300 -0.030 0.000 0.997 139 D CA 1.722 55.793 54.000 0.118 0.000 0.834 139 D CB -0.193 40.669 40.800 0.103 0.000 0.956 139 D HN 0.424 nan 8.370 nan 0.000 0.448 140 E N 0.073 120.248 120.200 -0.041 0.000 2.110 140 E HA -0.135 4.217 4.350 0.003 0.000 0.193 140 E C 2.219 178.736 176.600 -0.140 0.000 0.988 140 E CA 0.243 56.593 56.400 -0.084 0.000 0.804 140 E CB -0.383 29.271 29.700 -0.078 0.000 0.745 140 E HN 0.238 nan 8.360 nan 0.000 0.458 141 L N 0.733 121.850 121.223 -0.178 0.000 2.109 141 L HA 0.012 4.354 4.340 0.003 0.000 0.207 141 L C 2.131 178.825 176.870 -0.292 0.000 1.086 141 L CA 1.691 56.396 54.840 -0.225 0.000 0.760 141 L CB -0.601 41.316 42.059 -0.237 0.000 0.910 141 L HN 0.028 nan 8.230 nan 0.000 0.437 142 A N -0.494 122.083 122.820 -0.406 0.000 1.968 142 A HA -0.117 4.205 4.320 0.003 0.000 0.217 142 A C 2.251 179.590 177.584 -0.409 0.000 1.169 142 A CA 1.642 53.394 52.037 -0.474 0.000 0.638 142 A CB -0.736 17.978 19.000 -0.475 0.000 0.812 142 A HN 0.468 nan 8.150 nan 0.000 0.446 143 I N -0.220 120.192 120.570 -0.263 0.000 2.208 143 I HA -0.246 3.926 4.170 0.003 0.000 0.245 143 I C 2.306 178.301 176.117 -0.203 0.000 1.097 143 I CA 1.325 62.500 61.300 -0.209 0.000 1.363 143 I CB -0.298 37.623 38.000 -0.131 0.000 1.051 143 I HN 0.172 nan 8.210 nan 0.000 0.413 144 V N 1.018 120.820 119.914 -0.186 0.000 2.358 144 V HA -0.257 3.864 4.120 0.003 0.000 0.246 144 V C 2.247 178.250 176.094 -0.152 0.000 1.047 144 V CA 1.781 63.992 62.300 -0.148 0.000 1.035 144 V CB -0.428 31.320 31.823 -0.125 0.000 0.658 144 V HN 0.336 nan 8.190 nan 0.000 0.452 145 I N -0.460 119.996 120.570 -0.190 0.000 2.353 145 I HA -0.201 3.971 4.170 0.003 0.000 0.248 145 I C 2.508 178.508 176.117 -0.195 0.000 1.119 145 I CA 1.432 62.641 61.300 -0.151 0.000 1.417 145 I CB -0.374 37.560 38.000 -0.110 0.000 1.078 145 I HN 0.225 nan 8.210 nan 0.000 0.421 146 K N 0.883 121.049 120.400 -0.389 0.000 2.148 146 K HA -0.198 4.124 4.320 0.003 0.000 0.204 146 K C 2.145 178.629 176.600 -0.194 0.000 1.050 146 K CA 1.107 57.164 56.287 -0.384 0.000 0.942 146 K CB -0.033 32.139 32.500 -0.547 0.000 0.724 146 K HN 0.160 nan 8.250 nan 0.000 0.446 147 K N 0.972 121.272 120.400 -0.167 0.000 2.026 147 K HA -0.162 4.160 4.320 0.003 0.000 0.208 147 K C 1.588 178.151 176.600 -0.062 0.000 1.048 147 K CA 1.429 57.653 56.287 -0.104 0.000 0.929 147 K CB 0.176 32.619 32.500 -0.095 0.000 0.713 147 K HN 0.008 nan 8.250 nan 0.000 0.439 148 E N 0.351 120.520 120.200 -0.053 0.000 2.268 148 E HA -0.170 4.182 4.350 0.003 0.000 0.195 148 E C 1.919 178.532 176.600 0.021 0.000 0.995 148 E CA 1.070 57.464 56.400 -0.010 0.000 0.836 148 E CB -0.110 29.591 29.700 0.002 0.000 0.763 148 E HN 0.486 nan 8.360 nan 0.000 0.491 149 M N 0.450 120.063 119.600 0.021 0.000 2.193 149 M HA -0.109 4.372 4.480 0.003 0.000 0.265 149 M C 1.523 177.848 176.300 0.041 0.000 1.071 149 M CA 1.135 56.472 55.300 0.062 0.000 1.140 149 M CB -0.053 32.597 32.600 0.083 0.000 1.369 149 M HN -0.128 nan 8.290 nan 0.000 0.423 150 D N 0.805 121.211 120.400 0.010 0.000 2.117 150 D HA -0.150 4.492 4.640 0.003 0.000 0.197 150 D C 1.331 177.636 176.300 0.008 0.000 0.987 150 D CA 1.322 55.325 54.000 0.005 0.000 0.829 150 D CB -0.347 40.443 40.800 -0.018 0.000 0.961 150 D HN 0.292 nan 8.370 nan 0.000 0.460 151 D N -0.503 119.899 120.400 0.004 0.000 2.264 151 D HA -0.002 4.640 4.640 0.003 0.000 0.208 151 D C 1.623 177.933 176.300 0.016 0.000 0.966 151 D CA 0.904 54.907 54.000 0.006 0.000 0.864 151 D CB -0.057 40.742 40.800 -0.002 0.000 0.933 151 D HN 0.178 nan 8.370 nan 0.000 0.499 152 A N -0.035 122.802 122.820 0.027 0.000 2.178 152 A HA 0.500 4.821 4.320 0.003 0.000 0.211 152 A C 1.316 178.919 177.584 0.032 0.000 1.157 152 A CA 0.404 52.462 52.037 0.034 0.000 0.780 152 A CB -0.058 18.972 19.000 0.049 0.000 0.828 152 A HN 0.211 nan 8.150 nan 0.000 0.476 153 A N 0.000 122.839 122.820 0.031 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.055 52.037 0.030 0.000 0.836 153 A CB 0.000 19.020 19.000 0.034 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486