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 2wdn_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 L N 1.852 123.069 121.223 -0.010 0.000 2.781 2 L HA 0.638 4.978 4.340 0.000 0.000 0.256 2 L C -1.811 174.964 176.870 -0.158 0.000 0.930 2 L CA -0.012 54.812 54.840 -0.026 0.000 0.967 2 L CB 1.583 43.641 42.059 -0.002 0.000 1.551 2 L HN 0.609 nan 8.230 nan 0.000 0.445 3 M N 3.703 123.179 119.600 -0.206 0.000 2.924 3 M HA 0.479 4.959 4.480 0.000 0.000 0.259 3 M C -3.013 173.154 176.300 -0.223 0.000 0.924 3 M CA -1.036 53.961 55.300 -0.505 0.000 0.805 3 M CB 1.412 33.541 32.600 -0.785 0.000 1.684 3 M HN 0.363 nan 8.290 nan 0.000 0.572 4 P HA 0.209 nan 4.420 nan 0.000 0.269 4 P C -0.590 176.671 177.300 -0.065 0.000 1.215 4 P CA 0.028 63.155 63.100 0.044 0.000 0.780 4 P CB 0.682 32.411 31.700 0.048 0.000 0.898 5 R N 1.247 121.742 120.500 -0.009 0.000 2.246 5 R HA 0.149 4.489 4.340 0.000 0.000 0.199 5 R C 0.870 177.157 176.300 -0.021 0.000 0.984 5 R CA 0.489 56.575 56.100 -0.024 0.000 1.015 5 R CB 0.097 30.390 30.300 -0.013 0.000 0.930 5 R HN 0.417 nan 8.270 nan 0.000 0.475 6 R N 0.428 120.918 120.500 -0.016 0.000 2.604 6 R HA 0.439 4.779 4.340 0.000 0.000 0.281 6 R C -1.163 175.127 176.300 -0.015 0.000 1.020 6 R CA -0.476 55.615 56.100 -0.015 0.000 0.899 6 R CB 2.259 32.547 30.300 -0.019 0.000 1.205 6 R HN -0.041 nan 8.270 nan 0.000 0.450 7 M N 2.240 121.832 119.600 -0.013 0.000 2.267 7 M HA 0.308 4.788 4.480 0.000 0.000 0.289 7 M C 0.712 176.967 176.300 -0.075 0.000 1.043 7 M CA -0.572 54.714 55.300 -0.022 0.000 0.928 7 M CB 2.793 35.417 32.600 0.041 0.000 1.613 7 M HN 0.397 nan 8.290 nan 0.000 0.450 8 K N 1.617 121.894 120.400 -0.204 0.000 2.074 8 K HA -0.094 4.226 4.320 0.000 0.000 0.209 8 K C -0.432 175.940 176.600 -0.380 0.000 1.048 8 K CA 1.595 57.627 56.287 -0.425 0.000 0.926 8 K CB 0.108 32.130 32.500 -0.796 0.000 0.713 8 K HN 0.498 nan 8.250 nan 0.000 0.444 9 Y N -0.736 119.576 120.300 0.021 0.000 2.446 9 Y HA 0.277 4.827 4.550 0.000 0.000 0.345 9 Y C 1.162 177.077 175.900 0.024 0.000 0.984 9 Y CA -1.273 56.837 58.100 0.017 0.000 1.058 9 Y CB 1.811 40.276 38.460 0.009 0.000 1.220 9 Y HN -0.228 nan 8.280 nan 0.000 0.455 10 R N 1.402 122.015 120.500 0.189 0.000 2.055 10 R HA 0.009 4.349 4.340 0.000 0.000 0.228 10 R C -0.348 175.993 176.300 0.069 0.000 1.143 10 R CA 1.237 57.403 56.100 0.110 0.000 0.945 10 R CB 0.193 30.538 30.300 0.074 0.000 0.841 10 R HN 0.600 nan 8.270 nan 0.000 0.429 11 K N 0.449 120.873 120.400 0.040 0.000 2.203 11 K HA 0.182 4.502 4.320 0.000 0.000 0.251 11 K C -0.944 175.654 176.600 -0.003 0.000 0.944 11 K CA -0.566 55.714 56.287 -0.013 0.000 0.829 11 K CB 2.069 34.544 32.500 -0.041 0.000 1.125 11 K HN 0.098 nan 8.250 nan 0.000 0.430 12 Q N 0.989 120.771 119.800 -0.030 0.000 2.456 12 Q HA 0.292 4.632 4.340 0.000 0.000 0.283 12 Q C -0.917 175.059 176.000 -0.041 0.000 1.084 12 Q CA -1.108 54.684 55.803 -0.019 0.000 0.801 12 Q CB 1.451 30.196 28.738 0.012 0.000 1.434 12 Q HN 0.404 nan 8.270 nan 0.000 0.419 13 Q N 0.595 120.383 119.800 -0.019 0.000 2.624 13 Q HA -0.009 4.331 4.340 0.000 0.000 0.256 13 Q C 0.460 176.471 176.000 0.018 0.000 1.119 13 Q CA 0.524 56.328 55.803 0.001 0.000 0.995 13 Q CB 0.584 29.330 28.738 0.013 0.000 1.318 13 Q HN 0.604 nan 8.270 nan 0.000 0.534 14 R N 0.281 120.835 120.500 0.091 0.000 2.075 14 R HA 0.097 4.437 4.340 0.000 0.000 0.220 14 R C 0.734 177.205 176.300 0.285 0.000 1.118 14 R CA 0.623 56.866 56.100 0.238 0.000 0.986 14 R CB -0.358 30.148 30.300 0.344 0.000 0.884 14 R HN 0.902 nan 8.270 nan 0.000 0.439 15 G N 1.340 110.253 108.800 0.187 0.000 2.881 15 G HA2 -0.320 3.640 3.960 0.000 0.000 0.681 15 G HA3 -0.320 3.640 3.960 0.000 0.000 0.681 15 G C -0.757 174.270 174.900 0.210 0.000 1.567 15 G CA 0.013 45.210 45.100 0.162 0.000 1.013 15 G HN 0.360 nan 8.290 nan 0.000 0.580 16 R N -0.581 120.000 120.500 0.135 0.000 2.602 16 R HA 0.823 5.163 4.340 0.000 0.000 0.237 16 R C 0.056 176.427 176.300 0.118 0.000 1.219 16 R CA -0.990 55.174 56.100 0.106 0.000 1.121 16 R CB 0.504 30.834 30.300 0.050 0.000 1.408 16 R HN 0.581 nan 8.270 nan 0.000 0.559 17 L N 2.257 123.523 121.223 0.072 0.000 2.381 17 L HA 0.538 4.878 4.340 0.000 0.000 0.274 17 L C -0.762 176.127 176.870 0.031 0.000 0.988 17 L CA -1.274 53.607 54.840 0.068 0.000 0.824 17 L CB 1.617 43.713 42.059 0.061 0.000 1.263 17 L HN 0.496 nan 8.230 nan 0.000 0.410 18 K N 1.424 121.842 120.400 0.031 0.000 2.238 18 K HA 0.633 4.953 4.320 0.000 0.000 0.239 18 K C 0.371 176.977 176.600 0.010 0.000 0.987 18 K CA -0.661 55.636 56.287 0.016 0.000 0.857 18 K CB 1.580 34.090 32.500 0.017 0.000 1.154 18 K HN 0.638 nan 8.250 nan 0.000 0.439 19 G N -0.168 108.633 108.800 0.002 0.000 2.527 19 G HA2 0.301 4.261 3.960 0.000 0.000 0.279 19 G HA3 0.301 4.261 3.960 0.000 0.000 0.279 19 G C 0.504 175.401 174.900 -0.004 0.000 1.374 19 G CA 1.016 46.114 45.100 -0.004 0.000 1.053 19 G HN 0.799 nan 8.290 nan 0.000 0.539 20 A N -2.943 119.870 122.820 -0.012 0.000 4.614 20 A HA 0.080 4.400 4.320 0.000 0.000 0.295 20 A C 0.910 178.479 177.584 -0.025 0.000 2.112 20 A CA 1.899 53.925 52.037 -0.018 0.000 0.741 20 A CB -1.684 17.309 19.000 -0.012 0.000 1.227 20 A HN 2.652 nan 8.150 nan 0.000 0.382 21 T N -0.574 113.969 114.554 -0.018 0.000 2.113 21 T HA 0.000 4.350 4.350 0.000 0.000 0.588 21 T C 0.318 174.998 174.700 -0.034 0.000 0.890 21 T CA 0.893 62.980 62.100 -0.022 0.000 3.105 21 T CB -0.960 67.885 68.868 -0.038 0.000 1.906 21 T HN 1.019 nan 8.240 nan 0.000 0.535 22 K N 0.804 121.192 120.400 -0.019 0.000 2.090 22 K HA -0.143 4.177 4.320 0.000 0.000 0.218 22 K C 1.409 177.980 176.600 -0.049 0.000 1.055 22 K CA 2.217 58.491 56.287 -0.022 0.000 0.941 22 K CB -0.077 32.419 32.500 -0.008 0.000 0.722 22 K HN 0.817 nan 8.250 nan 0.000 0.458 23 G N -3.693 105.066 108.800 -0.069 0.000 2.721 23 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 23 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 23 G C -0.171 174.627 174.900 -0.170 0.000 1.383 23 G CA -0.084 44.935 45.100 -0.136 0.000 0.788 23 G HN 0.287 nan 8.290 nan 0.000 0.500 24 G N -0.203 108.414 108.800 -0.306 0.000 2.132 24 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 24 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 24 G C 0.608 175.337 174.900 -0.284 0.000 1.000 24 G CA 1.005 45.949 45.100 -0.260 0.000 0.693 24 G HN 1.181 nan 8.290 nan 0.000 0.515 25 D N -0.583 119.564 120.400 -0.422 0.000 2.340 25 D HA 0.166 4.806 4.640 0.000 0.000 0.220 25 D C 0.728 176.874 176.300 -0.256 0.000 1.039 25 D CA 0.691 54.520 54.000 -0.286 0.000 0.866 25 D CB -0.098 40.571 40.800 -0.217 0.000 0.913 25 D HN 0.652 nan 8.370 nan 0.000 0.523 26 Y N -2.401 117.828 120.300 -0.119 0.000 2.602 26 Y HA 0.521 5.071 4.550 0.000 0.000 0.342 26 Y C 1.103 176.947 175.900 -0.094 0.000 1.029 26 Y CA -1.987 55.976 58.100 -0.228 0.000 1.080 26 Y CB 0.614 38.995 38.460 -0.132 0.000 1.284 26 Y HN -0.334 nan 8.280 nan 0.000 0.485 27 V N 1.523 121.572 119.914 0.226 0.000 2.237 27 V HA -0.161 3.959 4.120 0.000 0.000 0.245 27 V C 1.760 178.033 176.094 0.299 0.000 1.046 27 V CA 2.375 64.846 62.300 0.284 0.000 1.007 27 V CB -1.384 30.666 31.823 0.378 0.000 0.638 27 V HN 1.194 nan 8.190 nan 0.000 0.445 28 A N -1.839 121.096 122.820 0.193 0.000 2.189 28 A HA -0.287 4.033 4.320 0.000 0.000 0.272 28 A C 0.701 178.279 177.584 -0.010 0.000 1.349 28 A CA 2.018 54.043 52.037 -0.020 0.000 0.778 28 A CB -1.373 17.509 19.000 -0.196 0.000 1.088 28 A HN 0.741 nan 8.150 nan 0.000 0.351 29 F N -3.222 116.621 119.950 -0.178 0.000 1.718 29 F HA 0.313 4.840 4.527 0.000 0.000 0.321 29 F C 1.419 176.817 175.800 -0.671 0.000 1.131 29 F CA 0.530 58.280 58.000 -0.417 0.000 1.246 29 F CB -0.398 38.297 39.000 -0.508 0.000 1.766 29 F HN 0.665 nan 8.300 nan 0.000 0.307 30 G N -0.359 108.256 108.800 -0.309 0.000 3.119 30 G HA2 0.314 4.274 3.960 0.000 0.000 0.206 30 G HA3 0.314 4.274 3.960 0.000 0.000 0.206 30 G C -0.338 174.528 174.900 -0.056 0.000 1.313 30 G CA 0.303 45.278 45.100 -0.208 0.000 1.010 30 G HN -0.003 nan 8.290 nan 0.000 0.578 31 D N -1.208 119.205 120.400 0.022 0.000 2.290 31 D HA 0.134 4.774 4.640 0.000 0.000 0.224 31 D C 0.033 176.134 176.300 -0.332 0.000 0.967 31 D CA 1.220 55.135 54.000 -0.141 0.000 0.893 31 D CB 0.147 40.931 40.800 -0.028 0.000 1.037 31 D HN 0.279 nan 8.370 nan 0.000 0.477 32 Y N -0.356 120.013 120.300 0.116 0.000 2.675 32 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 32 Y C 0.926 176.921 175.900 0.157 0.000 1.092 32 Y CA -0.807 57.373 58.100 0.135 0.000 1.190 32 Y CB 1.906 40.440 38.460 0.123 0.000 1.350 32 Y HN -0.085 nan 8.280 nan 0.000 0.525 33 G N -0.250 108.745 108.800 0.325 0.000 2.600 33 G HA2 0.504 4.464 3.960 0.000 0.000 0.293 33 G HA3 0.504 4.464 3.960 0.000 0.000 0.293 33 G C -2.664 172.336 174.900 0.167 0.000 1.408 33 G CA -0.760 44.480 45.100 0.233 0.000 0.782 33 G HN 0.409 nan 8.290 nan 0.000 0.482 34 L N 1.318 122.610 121.223 0.115 0.000 2.442 34 L HA 0.664 5.004 4.340 0.000 0.000 0.261 34 L C -0.150 176.698 176.870 -0.036 0.000 1.000 34 L CA -0.851 54.003 54.840 0.022 0.000 0.882 34 L CB 1.026 43.070 42.059 -0.026 0.000 1.207 34 L HN 0.578 nan 8.230 nan 0.000 0.443 35 V N 4.402 124.295 119.914 -0.034 0.000 2.953 35 V HA 0.862 4.982 4.120 0.000 0.000 0.304 35 V C 0.502 176.548 176.094 -0.080 0.000 1.073 35 V CA 0.153 62.419 62.300 -0.057 0.000 1.064 35 V CB 1.667 33.457 31.823 -0.055 0.000 1.047 35 V HN 0.949 nan 8.190 nan 0.000 0.478 36 A N 4.620 127.392 122.820 -0.080 0.000 2.294 36 A HA 0.730 5.050 4.320 0.000 0.000 0.330 36 A C 0.115 177.662 177.584 -0.062 0.000 1.133 36 A CA -0.540 51.447 52.037 -0.082 0.000 0.836 36 A CB 1.222 20.175 19.000 -0.078 0.000 1.190 36 A HN 0.926 nan 8.150 nan 0.000 0.492 37 L N -0.429 120.758 121.223 -0.059 0.000 2.878 37 L HA 0.296 4.636 4.340 0.000 0.000 0.253 37 L C 0.243 177.088 176.870 -0.042 0.000 1.135 37 L CA 0.421 55.233 54.840 -0.047 0.000 0.943 37 L CB 0.318 42.349 42.059 -0.046 0.000 1.307 37 L HN 0.753 nan 8.230 nan 0.000 0.545 38 E N 0.429 120.602 120.200 -0.046 0.000 2.393 38 E HA 0.395 4.745 4.350 0.000 0.000 0.273 38 E C -2.590 173.988 176.600 -0.036 0.000 0.918 38 E CA -1.930 54.445 56.400 -0.041 0.000 0.773 38 E CB 2.611 32.283 29.700 -0.047 0.000 1.275 38 E HN -0.210 nan 8.360 nan 0.000 0.451 39 P HA 0.570 nan 4.420 nan 0.000 0.281 39 P C -1.217 176.061 177.300 -0.037 0.000 1.264 39 P CA -0.238 62.850 63.100 -0.019 0.000 0.824 39 P CB 1.426 33.116 31.700 -0.017 0.000 1.092 40 A N 0.030 122.847 122.820 -0.005 0.000 2.485 40 A HA 0.393 4.713 4.320 0.000 0.000 0.299 40 A C -2.112 175.563 177.584 0.152 0.000 0.947 40 A CA -0.797 51.215 52.037 -0.042 0.000 0.595 40 A CB -0.173 18.798 19.000 -0.049 0.000 1.397 40 A HN 0.337 nan 8.150 nan 0.000 0.462 41 W N 0.857 122.137 121.300 -0.034 0.000 2.291 41 W HA 0.598 5.258 4.660 0.000 0.000 0.312 41 W C -0.762 175.720 176.519 -0.063 0.000 1.061 41 W CA -1.222 56.101 57.345 -0.037 0.000 1.296 41 W CB 0.765 30.203 29.460 -0.036 0.000 1.223 41 W HN 0.394 nan 8.180 nan 0.000 0.421 42 I N 3.164 123.836 120.570 0.170 0.000 2.312 42 I HA 0.073 4.243 4.170 0.000 0.000 0.291 42 I C 1.254 177.404 176.117 0.056 0.000 1.031 42 I CA -0.587 60.762 61.300 0.081 0.000 1.293 42 I CB 0.297 38.333 38.000 0.060 0.000 1.403 42 I HN 0.278 nan 8.210 nan 0.000 0.484 43 T N 2.869 117.436 114.554 0.022 0.000 2.926 43 T HA 0.338 4.688 4.350 0.000 0.000 0.307 43 T C 1.349 176.060 174.700 0.019 0.000 1.059 43 T CA -0.143 61.953 62.100 -0.007 0.000 1.122 43 T CB 1.087 69.926 68.868 -0.049 0.000 0.972 43 T HN 0.665 nan 8.240 nan 0.000 0.545 44 A N 2.578 125.406 122.820 0.012 0.000 2.070 44 A HA -0.095 4.225 4.320 0.000 0.000 0.220 44 A C 2.458 180.060 177.584 0.029 0.000 1.159 44 A CA 1.300 53.344 52.037 0.013 0.000 0.656 44 A CB -0.615 18.378 19.000 -0.013 0.000 0.800 44 A HN 0.929 nan 8.150 nan 0.000 0.453 45 Q N -0.062 119.753 119.800 0.026 0.000 2.311 45 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 45 Q C 1.578 177.601 176.000 0.039 0.000 0.954 45 Q CA 1.330 57.150 55.803 0.027 0.000 0.885 45 Q CB -0.520 28.230 28.738 0.019 0.000 0.963 45 Q HN 0.853 nan 8.270 nan 0.000 0.471 46 Q N 0.493 120.323 119.800 0.049 0.000 2.089 46 Q HA 0.072 4.412 4.340 0.000 0.000 0.195 46 Q C 2.302 178.382 176.000 0.135 0.000 0.963 46 Q CA 0.701 56.547 55.803 0.071 0.000 0.834 46 Q CB 0.066 28.837 28.738 0.055 0.000 0.906 46 Q HN 0.306 nan 8.270 nan 0.000 0.452 47 I N 1.144 121.807 120.570 0.156 0.000 2.058 47 I HA -0.275 3.895 4.170 0.000 0.000 0.235 47 I C 2.329 178.503 176.117 0.095 0.000 1.053 47 I CA 1.417 62.863 61.300 0.244 0.000 1.313 47 I CB -0.225 37.886 38.000 0.184 0.000 1.039 47 I HN 0.192 nan 8.210 nan 0.000 0.396 48 E N 1.081 121.302 120.200 0.036 0.000 2.463 48 E HA -0.164 4.186 4.350 0.000 0.000 0.201 48 E C 1.587 178.189 176.600 0.003 0.000 1.045 48 E CA 1.148 57.544 56.400 -0.007 0.000 0.872 48 E CB 0.028 29.728 29.700 0.000 0.000 0.797 48 E HN 0.475 nan 8.360 nan 0.000 0.538 49 A N -0.226 122.617 122.820 0.038 0.000 2.014 49 A HA 0.397 4.717 4.320 0.000 0.000 0.210 49 A C 2.240 179.858 177.584 0.056 0.000 1.188 49 A CA 0.750 52.810 52.037 0.039 0.000 0.731 49 A CB -0.289 18.739 19.000 0.046 0.000 0.858 49 A HN 0.323 nan 8.150 nan 0.000 0.464 50 A N -0.265 122.625 122.820 0.118 0.000 1.970 50 A HA 0.012 4.332 4.320 0.000 0.000 0.216 50 A C 2.193 179.816 177.584 0.065 0.000 1.170 50 A CA 1.300 53.455 52.037 0.197 0.000 0.645 50 A CB -0.359 18.939 19.000 0.496 0.000 0.816 50 A HN 0.458 nan 8.150 nan 0.000 0.447 51 R N -0.396 120.041 120.500 -0.105 0.000 2.055 51 R HA -0.025 4.315 4.340 0.000 0.000 0.226 51 R C 1.911 178.139 176.300 -0.120 0.000 1.135 51 R CA 1.465 57.418 56.100 -0.245 0.000 0.959 51 R CB -0.382 29.715 30.300 -0.338 0.000 0.854 51 R HN 0.242 nan 8.270 nan 0.000 0.431 52 V N 1.512 121.384 119.914 -0.071 0.000 2.324 52 V HA -0.282 3.838 4.120 0.000 0.000 0.250 52 V C 2.464 178.533 176.094 -0.041 0.000 1.060 52 V CA 2.102 64.375 62.300 -0.044 0.000 1.042 52 V CB -0.648 31.161 31.823 -0.023 0.000 0.650 52 V HN 0.557 nan 8.190 nan 0.000 0.450 53 A N -1.277 121.524 122.820 -0.032 0.000 1.969 53 A HA -0.230 4.090 4.320 0.000 0.000 0.218 53 A C 2.089 179.624 177.584 -0.082 0.000 1.169 53 A CA 2.079 54.099 52.037 -0.029 0.000 0.635 53 A CB -0.487 18.516 19.000 0.006 0.000 0.810 53 A HN 0.476 nan 8.150 nan 0.000 0.445 54 M N 0.278 119.805 119.600 -0.122 0.000 2.115 54 M HA -0.180 4.300 4.480 0.000 0.000 0.258 54 M C 2.207 178.216 176.300 -0.486 0.000 1.071 54 M CA 2.544 57.680 55.300 -0.274 0.000 1.100 54 M CB -0.665 31.825 32.600 -0.183 0.000 1.292 54 M HN 0.505 nan 8.290 nan 0.000 0.415 55 V N -0.345 119.449 119.914 -0.201 0.000 2.261 55 V HA -0.275 3.845 4.120 0.000 0.000 0.246 55 V C 2.346 178.424 176.094 -0.027 0.000 1.047 55 V CA 1.926 64.219 62.300 -0.011 0.000 1.015 55 V CB -0.828 31.040 31.823 0.074 0.000 0.642 55 V HN 0.525 nan 8.190 nan 0.000 0.446 56 R N -0.316 120.159 120.500 -0.042 0.000 2.159 56 R HA -0.261 4.079 4.340 0.000 0.000 0.249 56 R C 2.382 178.671 176.300 -0.019 0.000 1.136 56 R CA 2.454 58.543 56.100 -0.020 0.000 0.951 56 R CB -1.705 28.581 30.300 -0.024 0.000 0.876 56 R HN 0.877 nan 8.270 nan 0.000 0.440 57 H N 0.924 119.889 119.070 -0.175 0.000 2.253 57 H HA -0.166 4.390 4.556 0.000 0.000 0.296 57 H C 0.603 175.912 175.328 -0.032 0.000 1.067 57 H CA 1.895 57.852 56.048 -0.151 0.000 1.245 57 H CB -0.331 29.273 29.762 -0.264 0.000 1.364 57 H HN 0.133 nan 8.280 nan 0.000 0.494 58 F N 2.523 122.675 119.950 0.337 0.000 2.752 58 F HA 0.315 4.842 4.527 0.000 0.000 0.332 58 F C 0.290 176.142 175.800 0.087 0.000 1.188 58 F CA -1.256 56.869 58.000 0.209 0.000 1.296 58 F CB -1.292 37.843 39.000 0.227 0.000 1.526 58 F HN -0.002 nan 8.300 nan 0.000 0.576 59 R N 1.202 121.862 120.500 0.267 0.000 2.485 59 R HA 0.140 4.480 4.340 0.000 0.000 0.304 59 R C 0.207 176.597 176.300 0.150 0.000 0.934 59 R CA 0.047 56.251 56.100 0.174 0.000 1.102 59 R CB -0.204 30.142 30.300 0.076 0.000 0.906 59 R HN 0.698 nan 8.270 nan 0.000 0.407 60 R N 0.549 121.129 120.500 0.133 0.000 3.854 60 R HA -0.150 4.190 4.340 0.000 0.000 0.352 60 R C 0.575 176.900 176.300 0.040 0.000 1.156 60 R CA 0.670 56.812 56.100 0.070 0.000 0.917 60 R CB -1.994 28.334 30.300 0.046 0.000 1.471 60 R HN 0.960 nan 8.270 nan 0.000 0.521 61 G N -0.338 108.489 108.800 0.044 0.000 2.829 61 G HA2 0.588 4.548 3.960 0.000 0.000 0.173 61 G HA3 0.588 4.548 3.960 0.000 0.000 0.173 61 G C 0.558 175.323 174.900 -0.225 0.000 1.476 61 G CA 0.026 45.031 45.100 -0.159 0.000 1.072 61 G HN 0.210 nan 8.290 nan 0.000 0.577 62 G N -1.186 107.355 108.800 -0.431 0.000 2.588 62 G HA2 0.444 4.404 3.960 0.000 0.000 0.281 62 G HA3 0.444 4.404 3.960 0.000 0.000 0.281 62 G C -0.029 174.766 174.900 -0.175 0.000 1.236 62 G CA -0.514 44.437 45.100 -0.247 0.000 0.969 62 G HN 0.599 nan 8.290 nan 0.000 0.504 63 K N -0.832 119.517 120.400 -0.085 0.000 2.319 63 K HA 0.296 4.616 4.320 0.000 0.000 0.265 63 K C -0.396 176.128 176.600 -0.126 0.000 1.000 63 K CA -0.058 56.142 56.287 -0.146 0.000 0.943 63 K CB 0.270 32.627 32.500 -0.238 0.000 0.950 63 K HN 0.310 nan 8.250 nan 0.000 0.485 64 I N 3.730 124.158 120.570 -0.236 0.000 2.465 64 I HA 0.302 4.472 4.170 0.000 0.000 0.291 64 I C -0.935 174.966 176.117 -0.360 0.000 1.014 64 I CA -0.927 60.314 61.300 -0.099 0.000 1.093 64 I CB 1.271 39.283 38.000 0.019 0.000 1.267 64 I HN 0.441 nan 8.210 nan 0.000 0.431 65 F N 6.001 125.949 119.950 -0.003 0.000 2.444 65 F HA 0.512 5.039 4.527 0.000 0.000 0.342 65 F C 0.447 176.208 175.800 -0.064 0.000 1.121 65 F CA -0.885 57.061 58.000 -0.090 0.000 0.997 65 F CB 1.476 40.392 39.000 -0.139 0.000 1.130 65 F HN 0.282 nan 8.300 nan 0.000 0.454 66 I N 1.082 121.674 120.570 0.037 0.000 2.442 66 I HA 0.468 4.638 4.170 0.000 0.000 0.279 66 I C 0.051 176.231 176.117 0.106 0.000 1.081 66 I CA -0.676 60.660 61.300 0.061 0.000 1.197 66 I CB 0.775 38.731 38.000 -0.074 0.000 1.394 66 I HN 0.623 nan 8.210 nan 0.000 0.488 67 R N 5.556 126.142 120.500 0.143 0.000 3.385 67 R HA 0.358 4.698 4.340 0.000 0.000 0.236 67 R C -0.149 176.224 176.300 0.122 0.000 1.663 67 R CA 0.271 56.424 56.100 0.088 0.000 1.444 67 R CB -0.514 29.828 30.300 0.069 0.000 1.218 67 R HN 0.765 nan 8.270 nan 0.000 0.575 68 I N -4.405 116.269 120.570 0.174 0.000 2.827 68 I HA 0.540 4.710 4.170 0.000 0.000 0.298 68 I C -1.399 174.883 176.117 0.275 0.000 1.235 68 I CA -1.345 60.067 61.300 0.187 0.000 1.021 68 I CB 2.002 40.103 38.000 0.170 0.000 1.259 68 I HN -0.243 nan 8.210 nan 0.000 0.427 69 F N 5.969 125.943 119.950 0.040 0.000 2.569 69 F HA 0.691 5.218 4.527 0.000 0.000 0.312 69 F C -2.617 173.197 175.800 0.023 0.000 1.109 69 F CA -2.456 55.557 58.000 0.022 0.000 0.919 69 F CB 2.840 41.840 39.000 -0.000 0.000 1.211 69 F HN 0.282 nan 8.300 nan 0.000 0.446 70 P HA 0.154 nan 4.420 nan 0.000 0.268 70 P C -0.580 176.353 177.300 -0.612 0.000 1.541 70 P CA 0.108 62.910 63.100 -0.496 0.000 1.093 70 P CB 0.432 31.911 31.700 -0.368 0.000 1.551 71 D N 2.090 122.323 120.400 -0.277 0.000 2.380 71 D HA -0.005 4.635 4.640 0.000 0.000 0.212 71 D C 0.418 176.736 176.300 0.031 0.000 1.021 71 D CA 0.156 54.093 54.000 -0.106 0.000 0.884 71 D CB 0.324 41.148 40.800 0.040 0.000 1.001 71 D HN 0.258 nan 8.370 nan 0.000 0.506 72 K N 1.934 122.314 120.400 -0.034 0.000 2.297 72 K HA 0.265 4.585 4.320 0.000 0.000 0.286 72 K C -2.681 173.865 176.600 -0.090 0.000 1.053 72 K CA -1.677 54.548 56.287 -0.103 0.000 0.940 72 K CB 1.284 33.593 32.500 -0.317 0.000 1.019 72 K HN -0.138 nan 8.250 nan 0.000 0.475 73 P HA 0.053 nan 4.420 nan 0.000 0.286 73 P C -1.487 175.628 177.300 -0.309 0.000 1.269 73 P CA -0.325 62.493 63.100 -0.469 0.000 0.787 73 P CB 0.353 31.836 31.700 -0.362 0.000 0.920 74 Y N 2.753 122.795 120.300 -0.430 0.000 2.336 74 Y HA 0.365 4.915 4.550 0.000 0.000 0.335 74 Y C 0.007 175.807 175.900 -0.167 0.000 1.046 74 Y CA 0.301 58.267 58.100 -0.222 0.000 1.198 74 Y CB 0.633 39.020 38.460 -0.122 0.000 1.182 74 Y HN 0.233 nan 8.280 nan 0.000 0.502 75 T N 7.319 121.486 114.554 -0.644 0.000 2.807 75 T HA 0.435 4.785 4.350 0.000 0.000 0.279 75 T C -1.214 173.187 174.700 -0.498 0.000 0.993 75 T CA -0.897 60.938 62.100 -0.442 0.000 0.970 75 T CB 0.701 69.409 68.868 -0.267 0.000 0.950 75 T HN 0.597 nan 8.240 nan 0.000 0.441 76 K N 2.869 123.098 120.400 -0.284 0.000 2.535 76 K HA 0.444 4.764 4.320 0.000 0.000 0.250 76 K C -0.859 175.686 176.600 -0.092 0.000 0.948 76 K CA -0.839 55.340 56.287 -0.179 0.000 0.796 76 K CB 1.403 33.840 32.500 -0.106 0.000 1.216 76 K HN 0.317 nan 8.250 nan 0.000 0.432 77 K N 3.612 123.971 120.400 -0.070 0.000 2.258 77 K HA 0.198 4.518 4.320 0.000 0.000 0.264 77 K C -2.290 174.294 176.600 -0.027 0.000 1.007 77 K CA -1.644 54.616 56.287 -0.044 0.000 0.941 77 K CB 0.305 32.783 32.500 -0.036 0.000 0.966 77 K HN 0.473 nan 8.250 nan 0.000 0.480 78 P HA -0.119 nan 4.420 nan 0.000 0.264 78 P C -0.407 176.890 177.300 -0.005 0.000 1.179 78 P CA 0.082 63.176 63.100 -0.009 0.000 0.763 78 P CB 0.393 32.088 31.700 -0.009 0.000 0.806 79 L N 3.048 124.271 121.223 0.001 0.000 2.525 79 L HA -0.054 4.286 4.340 0.000 0.000 0.278 79 L C 1.262 178.133 176.870 0.001 0.000 1.218 79 L CA 0.498 55.340 54.840 0.003 0.000 0.878 79 L CB -0.233 41.831 42.059 0.007 0.000 1.127 79 L HN 0.672 nan 8.230 nan 0.000 0.492 80 E N 1.668 121.869 120.200 0.001 0.000 3.628 80 E HA -0.212 4.138 4.350 0.000 0.000 0.309 80 E C -0.568 176.030 176.600 -0.003 0.000 0.839 80 E CA 0.632 57.032 56.400 -0.000 0.000 1.123 80 E CB -0.813 28.888 29.700 0.001 0.000 1.568 80 E HN 0.522 nan 8.360 nan 0.000 0.440 81 V N -0.565 119.347 119.914 -0.005 0.000 2.973 81 V HA 0.725 4.845 4.120 0.000 0.000 0.314 81 V C 0.527 176.617 176.094 -0.007 0.000 1.066 81 V CA 0.023 62.319 62.300 -0.006 0.000 1.021 81 V CB 1.550 33.367 31.823 -0.009 0.000 1.076 81 V HN 0.316 nan 8.190 nan 0.000 0.462 82 R N 3.044 123.539 120.500 -0.008 0.000 2.541 82 R HA 0.596 4.936 4.340 0.000 0.000 0.254 82 R C 0.095 176.389 176.300 -0.011 0.000 1.130 82 R CA -1.004 55.091 56.100 -0.008 0.000 1.152 82 R CB 0.209 30.505 30.300 -0.007 0.000 1.222 82 R HN 0.615 nan 8.270 nan 0.000 0.579 83 M N 0.221 119.815 119.600 -0.011 0.000 2.131 83 M HA 0.124 4.604 4.480 0.000 0.000 0.283 83 M C 1.146 177.438 176.300 -0.013 0.000 1.225 83 M CA 1.263 56.556 55.300 -0.012 0.000 1.153 83 M CB -0.733 31.860 32.600 -0.011 0.000 1.380 83 M HN 1.008 nan 8.290 nan 0.000 0.458 84 G N 0.915 109.706 108.800 -0.015 0.000 2.682 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 84 G C -0.136 174.754 174.900 -0.016 0.000 1.333 84 G CA 0.077 45.168 45.100 -0.015 0.000 0.904 84 G HN 0.813 nan 8.290 nan 0.000 0.569 85 K N -1.534 118.857 120.400 -0.015 0.000 3.200 85 K HA 0.038 4.358 4.320 0.000 0.000 0.272 85 K C 1.019 177.608 176.600 -0.018 0.000 1.150 85 K CA 2.145 58.423 56.287 -0.015 0.000 0.801 85 K CB -2.102 30.390 32.500 -0.013 0.000 1.269 85 K HN 2.948 nan 8.250 nan 0.000 0.500 86 G N -0.002 108.786 108.800 -0.021 0.000 2.699 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 86 G C -0.731 174.151 174.900 -0.030 0.000 1.301 86 G CA -0.178 44.908 45.100 -0.025 0.000 0.816 86 G HN 0.306 nan 8.290 nan 0.000 0.595 87 K N 0.245 120.624 120.400 -0.036 0.000 2.270 87 K HA 0.559 4.879 4.320 0.000 0.000 0.276 87 K C 1.336 177.906 176.600 -0.051 0.000 1.023 87 K CA 0.233 56.492 56.287 -0.045 0.000 0.955 87 K CB 0.422 32.892 32.500 -0.050 0.000 0.975 87 K HN 1.126 nan 8.250 nan 0.000 0.471 88 G N 2.453 111.215 108.800 -0.063 0.000 2.667 88 G HA2 -0.042 3.918 3.960 0.000 0.000 0.250 88 G HA3 -0.042 3.918 3.960 0.000 0.000 0.250 88 G C -0.397 174.459 174.900 -0.073 0.000 1.212 88 G CA -0.661 44.399 45.100 -0.066 0.000 0.874 88 G HN 0.854 nan 8.290 nan 0.000 0.561 89 N N -1.582 117.081 118.700 -0.062 0.000 2.322 89 N HA 0.304 5.044 4.740 0.000 0.000 0.270 89 N C -0.341 175.116 175.510 -0.089 0.000 1.286 89 N CA -0.710 52.305 53.050 -0.058 0.000 0.948 89 N CB 0.383 38.849 38.487 -0.036 0.000 1.164 89 N HN 0.248 nan 8.380 nan 0.000 0.551 90 V N 0.503 120.365 119.914 -0.085 0.000 2.465 90 V HA 0.113 4.233 4.120 0.000 0.000 0.279 90 V C 1.057 177.095 176.094 -0.093 0.000 1.045 90 V CA -0.309 61.910 62.300 -0.135 0.000 0.938 90 V CB 1.260 32.976 31.823 -0.178 0.000 0.986 90 V HN 0.653 nan 8.190 nan 0.000 0.467 91 E N 2.447 122.597 120.200 -0.083 0.000 2.166 91 E HA 0.271 4.621 4.350 0.000 0.000 0.192 91 E C 0.785 177.400 176.600 0.025 0.000 0.967 91 E CA 0.999 57.410 56.400 0.019 0.000 0.840 91 E CB 1.137 30.920 29.700 0.138 0.000 0.795 91 E HN 0.916 nan 8.360 nan 0.000 0.470 92 G N -1.015 107.751 108.800 -0.056 0.000 2.428 92 G HA2 0.371 4.331 3.960 0.000 0.000 0.305 92 G HA3 0.371 4.331 3.960 0.000 0.000 0.305 92 G C -1.810 172.884 174.900 -0.344 0.000 1.260 92 G CA -0.799 44.267 45.100 -0.058 0.000 0.853 92 G HN -0.010 nan 8.290 nan 0.000 0.480 93 Y N -1.164 119.127 120.300 -0.016 0.000 2.576 93 Y HA 0.752 5.302 4.550 0.000 0.000 0.346 93 Y C 0.279 176.114 175.900 -0.109 0.000 1.018 93 Y CA -0.757 57.297 58.100 -0.078 0.000 1.050 93 Y CB 2.469 40.840 38.460 -0.148 0.000 1.280 93 Y HN 0.824 nan 8.280 nan 0.000 0.474 94 V N -1.151 118.758 119.914 -0.009 0.000 3.087 94 V HA 1.007 5.127 4.120 0.000 0.000 0.306 94 V C -1.083 174.954 176.094 -0.096 0.000 1.187 94 V CA -1.250 61.018 62.300 -0.053 0.000 0.999 94 V CB 1.445 33.241 31.823 -0.046 0.000 1.049 94 V HN 1.038 nan 8.190 nan 0.000 0.431 95 A N 2.548 125.344 122.820 -0.039 0.000 2.312 95 A HA 0.801 5.121 4.320 0.000 0.000 0.326 95 A C -0.276 177.329 177.584 0.033 0.000 1.172 95 A CA -0.672 51.353 52.037 -0.019 0.000 0.821 95 A CB 1.476 20.492 19.000 0.027 0.000 1.166 95 A HN 1.537 nan 8.150 nan 0.000 0.493 96 V N 4.050 123.982 119.914 0.029 0.000 2.322 96 V HA 0.156 4.276 4.120 0.000 0.000 0.258 96 V C 0.002 176.165 176.094 0.114 0.000 1.074 96 V CA -0.131 62.243 62.300 0.123 0.000 0.909 96 V CB 0.396 32.276 31.823 0.095 0.000 1.090 96 V HN 0.577 nan 8.190 nan 0.000 0.486 97 V N 6.288 126.273 119.914 0.118 0.000 2.465 97 V HA 0.377 4.497 4.120 0.000 0.000 0.279 97 V C 0.399 176.525 176.094 0.053 0.000 1.045 97 V CA -0.579 61.758 62.300 0.062 0.000 0.938 97 V CB 1.290 33.131 31.823 0.030 0.000 0.986 97 V HN 0.744 nan 8.190 nan 0.000 0.467 98 K N 4.531 124.948 120.400 0.027 0.000 2.258 98 K HA 0.498 4.818 4.320 0.000 0.000 0.236 98 K C -2.723 173.871 176.600 -0.010 0.000 1.008 98 K CA -2.101 54.195 56.287 0.015 0.000 0.869 98 K CB 1.573 34.083 32.500 0.017 0.000 1.171 98 K HN 0.312 nan 8.250 nan 0.000 0.447 99 P HA 0.012 nan 4.420 nan 0.000 0.264 99 P C 0.197 177.476 177.300 -0.035 0.000 1.229 99 P CA 0.846 63.929 63.100 -0.028 0.000 0.780 99 P CB 0.270 31.956 31.700 -0.025 0.000 0.808 100 G N 2.566 111.339 108.800 -0.045 0.000 2.336 100 G HA2 -0.176 3.784 3.960 0.000 0.000 0.194 100 G HA3 -0.176 3.784 3.960 0.000 0.000 0.194 100 G C 0.332 175.191 174.900 -0.070 0.000 0.999 100 G CA -0.664 44.401 45.100 -0.057 0.000 0.669 100 G HN 0.602 nan 8.290 nan 0.000 0.482 101 R N 1.401 121.866 120.500 -0.058 0.000 2.537 101 R HA 0.502 4.842 4.340 0.000 0.000 0.280 101 R C 0.150 176.418 176.300 -0.054 0.000 1.058 101 R CA -0.028 56.038 56.100 -0.057 0.000 1.057 101 R CB 0.674 30.956 30.300 -0.030 0.000 0.973 101 R HN 0.259 nan 8.270 nan 0.000 0.438 102 V N 7.933 127.821 119.914 -0.044 0.000 2.353 102 V HA 0.104 4.224 4.120 0.000 0.000 0.264 102 V C 0.968 177.080 176.094 0.030 0.000 1.049 102 V CA -0.161 62.132 62.300 -0.012 0.000 0.896 102 V CB 0.728 32.558 31.823 0.011 0.000 1.025 102 V HN 0.881 nan 8.190 nan 0.000 0.475 103 M N 4.402 124.001 119.600 -0.002 0.000 2.155 103 M HA 0.264 4.744 4.480 0.000 0.000 0.258 103 M C 0.501 177.046 176.300 0.409 0.000 1.092 103 M CA 1.825 57.169 55.300 0.073 0.000 1.153 103 M CB 0.048 32.505 32.600 -0.239 0.000 1.316 103 M HN 0.418 nan 8.290 nan 0.000 0.431 104 F N 0.433 120.425 119.950 0.070 0.000 2.525 104 F HA 0.540 5.067 4.527 0.000 0.000 0.346 104 F C -0.191 175.693 175.800 0.141 0.000 1.072 104 F CA -1.222 56.840 58.000 0.103 0.000 1.033 104 F CB 1.277 40.330 39.000 0.088 0.000 1.324 104 F HN 0.119 nan 8.300 nan 0.000 0.491 105 E N -0.702 119.755 120.200 0.429 0.000 3.097 105 E HA 0.371 4.721 4.350 0.000 0.000 0.325 105 E C -2.005 174.877 176.600 0.470 0.000 1.093 105 E CA -0.790 55.834 56.400 0.373 0.000 0.893 105 E CB 0.842 30.706 29.700 0.272 0.000 1.209 105 E HN 0.459 nan 8.360 nan 0.000 0.462 106 V N 0.365 120.541 119.914 0.436 0.000 3.503 106 V HA 1.038 5.158 4.120 0.000 0.000 0.294 106 V C 0.165 176.506 176.094 0.412 0.000 1.102 106 V CA 0.070 62.635 62.300 0.442 0.000 0.979 106 V CB 1.090 33.171 31.823 0.431 0.000 1.240 106 V HN 1.402 nan 8.190 nan 0.000 0.444 107 A N -1.688 121.311 122.820 0.298 0.000 2.550 107 A HA 0.683 5.003 4.320 0.000 0.000 0.295 107 A C 0.417 178.062 177.584 0.101 0.000 1.001 107 A CA 0.105 52.290 52.037 0.246 0.000 0.660 107 A CB 0.102 19.318 19.000 0.359 0.000 1.308 107 A HN 2.696 nan 8.150 nan 0.000 0.426 108 G N -1.211 107.635 108.800 0.077 0.000 2.155 108 G HA2 0.064 4.024 3.960 0.000 0.000 0.257 108 G HA3 0.064 4.024 3.960 0.000 0.000 0.257 108 G C 0.223 175.088 174.900 -0.057 0.000 0.983 108 G CA 0.752 45.859 45.100 0.011 0.000 0.676 108 G HN 1.830 nan 8.290 nan 0.000 0.528 109 V N -0.019 119.866 119.914 -0.050 0.000 3.074 109 V HA 0.813 4.933 4.120 0.000 0.000 0.314 109 V C 0.942 177.041 176.094 0.008 0.000 1.117 109 V CA -0.228 62.006 62.300 -0.110 0.000 1.014 109 V CB 1.831 33.460 31.823 -0.323 0.000 1.057 109 V HN 0.800 nan 8.190 nan 0.000 0.438 110 T N -0.970 113.584 114.554 0.001 0.000 2.918 110 T HA 0.126 4.476 4.350 0.000 0.000 0.302 110 T C 1.023 175.699 174.700 -0.041 0.000 1.045 110 T CA 0.522 62.634 62.100 0.021 0.000 1.114 110 T CB 0.812 69.697 68.868 0.028 0.000 0.965 110 T HN 0.994 nan 8.240 nan 0.000 0.540 111 E N 1.445 121.608 120.200 -0.062 0.000 2.401 111 E HA -0.206 4.144 4.350 0.000 0.000 0.199 111 E C 1.665 178.131 176.600 -0.224 0.000 1.023 111 E CA 1.430 57.640 56.400 -0.316 0.000 0.859 111 E CB -0.102 29.536 29.700 -0.103 0.000 0.780 111 E HN 0.920 nan 8.360 nan 0.000 0.523 112 E N 0.807 120.961 120.200 -0.077 0.000 2.051 112 E HA -0.210 4.140 4.350 0.000 0.000 0.189 112 E C 2.088 178.687 176.600 -0.002 0.000 0.979 112 E CA 0.911 57.296 56.400 -0.025 0.000 0.803 112 E CB -0.052 29.663 29.700 0.026 0.000 0.761 112 E HN 0.420 nan 8.360 nan 0.000 0.451 113 Q N 0.043 119.874 119.800 0.052 0.000 2.297 113 Q HA -0.029 4.311 4.340 0.000 0.000 0.204 113 Q C 2.022 178.049 176.000 0.045 0.000 0.962 113 Q CA 0.873 56.765 55.803 0.149 0.000 0.879 113 Q CB 0.093 29.026 28.738 0.325 0.000 0.947 113 Q HN 0.358 nan 8.270 nan 0.000 0.462 114 A N 0.944 123.739 122.820 -0.041 0.000 1.854 114 A HA -0.158 4.162 4.320 0.000 0.000 0.214 114 A C 2.041 179.551 177.584 -0.123 0.000 1.192 114 A CA 1.054 53.050 52.037 -0.069 0.000 0.611 114 A CB -0.311 18.462 19.000 -0.378 0.000 0.832 114 A HN 0.193 nan 8.150 nan 0.000 0.442 115 M N -0.538 118.955 119.600 -0.179 0.000 2.082 115 M HA -0.177 4.303 4.480 0.000 0.000 0.258 115 M C 1.994 178.239 176.300 -0.092 0.000 1.069 115 M CA 2.053 57.288 55.300 -0.109 0.000 1.102 115 M CB -1.432 31.116 32.600 -0.087 0.000 1.336 115 M HN 0.516 nan 8.290 nan 0.000 0.404 116 E N 0.228 120.350 120.200 -0.129 0.000 2.047 116 E HA -0.017 4.333 4.350 0.000 0.000 0.191 116 E C 2.005 178.399 176.600 -0.343 0.000 0.987 116 E CA 1.716 58.019 56.400 -0.160 0.000 0.799 116 E CB -0.345 29.318 29.700 -0.061 0.000 0.752 116 E HN 0.369 nan 8.360 nan 0.000 0.449 117 A N 0.947 123.406 122.820 -0.602 0.000 1.849 117 A HA -0.211 4.109 4.320 0.000 0.000 0.217 117 A C 2.406 179.869 177.584 -0.201 0.000 1.202 117 A CA 1.922 53.621 52.037 -0.564 0.000 0.629 117 A CB -1.116 17.556 19.000 -0.547 0.000 0.834 117 A HN 0.329 nan 8.150 nan 0.000 0.447 118 L N -1.309 119.868 121.223 -0.077 0.000 1.971 118 L HA -0.250 4.090 4.340 0.000 0.000 0.215 118 L C 2.844 179.711 176.870 -0.006 0.000 1.072 118 L CA 2.050 56.900 54.840 0.017 0.000 0.758 118 L CB -0.687 41.404 42.059 0.052 0.000 0.889 118 L HN 0.491 nan 8.230 nan 0.000 0.433 119 R N 0.350 120.835 120.500 -0.025 0.000 2.140 119 R HA -0.237 4.103 4.340 0.000 0.000 0.250 119 R C 2.242 178.575 176.300 0.055 0.000 1.150 119 R CA 1.778 57.868 56.100 -0.017 0.000 0.966 119 R CB -0.180 30.127 30.300 0.012 0.000 0.869 119 R HN 0.280 nan 8.270 nan 0.000 0.445 120 I N 0.573 121.201 120.570 0.096 0.000 2.361 120 I HA -0.207 3.963 4.170 0.000 0.000 0.251 120 I C 2.458 178.669 176.117 0.156 0.000 1.133 120 I CA 1.410 62.821 61.300 0.184 0.000 1.413 120 I CB -1.449 36.602 38.000 0.085 0.000 1.073 120 I HN 0.277 nan 8.210 nan 0.000 0.424 121 A N 0.846 123.719 122.820 0.088 0.000 1.897 121 A HA -0.017 4.303 4.320 0.000 0.000 0.215 121 A C 2.444 180.049 177.584 0.035 0.000 1.181 121 A CA 1.456 53.563 52.037 0.118 0.000 0.620 121 A CB -1.243 17.890 19.000 0.222 0.000 0.821 121 A HN 0.409 nan 8.150 nan 0.000 0.443 122 G N -1.872 106.890 108.800 -0.063 0.000 2.535 122 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 122 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 122 G C 1.372 176.164 174.900 -0.179 0.000 1.122 122 G CA 0.959 45.964 45.100 -0.158 0.000 0.769 122 G HN 0.656 nan 8.290 nan 0.000 0.549 123 H N 0.367 119.430 119.070 -0.011 0.000 2.415 123 H HA 0.089 4.645 4.556 0.000 0.000 0.297 123 H C 2.018 177.346 175.328 0.000 0.000 1.048 123 H CA 0.909 56.953 56.048 -0.005 0.000 1.365 123 H CB 0.352 30.114 29.762 0.001 0.000 1.421 123 H HN 0.195 nan 8.280 nan 0.000 0.533 124 K N 0.860 121.336 120.400 0.128 0.000 2.432 124 K HA 0.121 4.441 4.320 0.000 0.000 0.196 124 K C 0.631 177.261 176.600 0.051 0.000 1.038 124 K CA 0.181 56.522 56.287 0.090 0.000 0.986 124 K CB 0.251 32.815 32.500 0.107 0.000 0.782 124 K HN 0.213 nan 8.250 nan 0.000 0.485 125 L N 3.243 124.472 121.223 0.009 0.000 2.295 125 L HA 0.218 4.558 4.340 0.000 0.000 0.285 125 L C -1.443 175.404 176.870 -0.038 0.000 1.035 125 L CA -1.787 53.035 54.840 -0.031 0.000 0.806 125 L CB 1.498 43.494 42.059 -0.104 0.000 1.214 125 L HN -0.177 nan 8.230 nan 0.000 0.426 126 P HA -0.020 nan 4.420 nan 0.000 0.259 126 P C -0.272 176.999 177.300 -0.047 0.000 1.307 126 P CA 0.789 63.869 63.100 -0.034 0.000 0.768 126 P CB -0.242 31.439 31.700 -0.032 0.000 1.199 127 I N -4.857 115.676 120.570 -0.061 0.000 3.042 127 I HA 0.543 4.713 4.170 0.000 0.000 0.310 127 I C -0.520 175.549 176.117 -0.080 0.000 1.117 127 I CA -1.813 59.447 61.300 -0.067 0.000 1.003 127 I CB 2.080 40.039 38.000 -0.068 0.000 1.228 127 I HN -0.469 nan 8.210 nan 0.000 0.443 128 K N 2.942 123.299 120.400 -0.072 0.000 2.339 128 K HA 0.360 4.680 4.320 0.000 0.000 0.286 128 K C -0.131 176.420 176.600 -0.082 0.000 1.050 128 K CA -0.044 56.199 56.287 -0.074 0.000 0.956 128 K CB 1.339 33.806 32.500 -0.056 0.000 0.990 128 K HN 0.905 nan 8.250 nan 0.000 0.475 129 T N -0.129 114.368 114.554 -0.095 0.000 2.905 129 T HA 0.634 4.984 4.350 0.000 0.000 0.283 129 T C -0.428 174.230 174.700 -0.070 0.000 1.031 129 T CA -0.927 61.116 62.100 -0.095 0.000 1.002 129 T CB 2.440 71.233 68.868 -0.126 0.000 1.200 129 T HN 0.469 nan 8.240 nan 0.000 0.560 130 K N -0.258 120.108 120.400 -0.055 0.000 2.556 130 K HA 0.662 4.982 4.320 0.000 0.000 0.274 130 K C -1.705 174.891 176.600 -0.006 0.000 0.966 130 K CA -0.928 55.343 56.287 -0.028 0.000 0.865 130 K CB 2.129 34.616 32.500 -0.021 0.000 1.444 130 K HN 0.721 nan 8.250 nan 0.000 0.433 131 I N 2.465 123.050 120.570 0.024 0.000 2.750 131 I HA 0.565 4.735 4.170 0.000 0.000 0.308 131 I C -0.413 175.768 176.117 0.107 0.000 1.016 131 I CA -1.168 60.172 61.300 0.068 0.000 1.098 131 I CB 1.974 40.018 38.000 0.074 0.000 1.279 131 I HN 0.483 nan 8.210 nan 0.000 0.454 132 V N 1.211 121.226 119.914 0.168 0.000 3.216 132 V HA 0.584 4.704 4.120 0.000 0.000 0.302 132 V C -0.339 175.927 176.094 0.286 0.000 1.286 132 V CA -0.837 61.589 62.300 0.209 0.000 1.048 132 V CB 2.165 34.072 31.823 0.140 0.000 1.081 132 V HN 0.773 nan 8.190 nan 0.000 0.442 133 R N -0.001 120.656 120.500 0.263 0.000 1.758 133 R HA 0.591 4.931 4.340 0.000 0.000 0.141 133 R C 0.219 176.472 176.300 -0.077 0.000 2.075 133 R CA -0.176 55.930 56.100 0.010 0.000 1.687 133 R CB 0.224 30.488 30.300 -0.060 0.000 1.239 133 R HN 0.710 nan 8.270 nan 0.000 0.477 134 R N 1.161 121.384 120.500 -0.460 0.000 2.413 134 R HA 0.022 4.362 4.340 0.000 0.000 0.245 134 R C -0.533 175.073 176.300 -1.157 0.000 0.978 134 R CA 0.058 55.532 56.100 -1.042 0.000 1.112 134 R CB 0.455 30.462 30.300 -0.488 0.000 1.342 134 R HN 0.597 nan 8.270 nan 0.000 0.704 135 D N 0.576 120.259 120.400 -1.195 0.000 1.989 135 D HA -0.074 4.566 4.640 0.000 0.000 0.259 135 D C 1.156 177.248 176.300 -0.346 0.000 0.992 135 D CA 0.564 54.257 54.000 -0.512 0.000 0.912 135 D CB -0.033 40.673 40.800 -0.157 0.000 1.083 135 D HN 0.057 nan 8.370 nan 0.000 0.441 136 A N -0.449 122.357 122.820 -0.023 0.000 2.276 136 A HA 0.051 4.371 4.320 0.000 0.000 0.212 136 A C 1.190 178.919 177.584 0.243 0.000 1.230 136 A CA -0.376 51.724 52.037 0.105 0.000 0.844 136 A CB -1.378 17.703 19.000 0.135 0.000 0.860 136 A HN 0.483 nan 8.150 nan 0.000 0.486 137 Y N 0.482 120.750 120.300 -0.054 0.000 2.477 137 Y HA 0.022 4.572 4.550 0.000 0.000 0.303 137 Y C -0.269 175.486 175.900 -0.240 0.000 1.202 137 Y CA -0.990 57.045 58.100 -0.109 0.000 1.282 137 Y CB -0.244 38.165 38.460 -0.085 0.000 1.071 137 Y HN 0.318 nan 8.280 nan 0.000 0.510 138 D N 1.471 121.836 120.400 -0.059 0.000 2.255 138 D HA 0.121 4.761 4.640 0.000 0.000 0.249 138 D C -0.234 176.003 176.300 -0.106 0.000 1.078 138 D CA -0.070 53.856 54.000 -0.123 0.000 0.896 138 D CB 1.866 42.598 40.800 -0.113 0.000 1.194 138 D HN 0.164 nan 8.370 nan 0.000 0.429 139 E N 0.216 120.339 120.200 -0.128 0.000 4.052 139 E HA 0.437 4.787 4.350 0.000 0.000 0.219 139 E C -0.780 175.775 176.600 -0.074 0.000 1.166 139 E CA -0.405 55.941 56.400 -0.090 0.000 1.338 139 E CB 0.738 30.376 29.700 -0.104 0.000 1.212 139 E HN 0.514 nan 8.360 nan 0.000 0.432 140 A N 0.299 123.079 122.820 -0.065 0.000 3.184 140 A HA 0.855 5.175 4.320 0.000 0.000 0.206 140 A C -0.517 177.043 177.584 -0.040 0.000 1.262 140 A CA -0.433 51.570 52.037 -0.056 0.000 0.891 140 A CB 1.165 20.126 19.000 -0.065 0.000 1.526 140 A HN 0.168 nan 8.150 nan 0.000 0.508 141 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 141 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481