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 3mk3_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.040 123.740 118.700 -0.001 0.000 2.509 2 N HA 0.798 5.538 4.740 0.000 0.000 0.287 2 N C -1.325 174.185 175.510 -0.001 0.000 1.121 2 N CA -0.680 52.369 53.050 -0.001 0.000 0.977 2 N CB 1.585 40.072 38.487 -0.001 0.000 1.167 2 N HN 0.633 nan 8.380 nan 0.000 0.476 3 I N 1.057 121.627 120.570 -0.001 0.000 2.730 3 I HA 0.359 4.529 4.170 0.000 0.000 0.298 3 I C -0.650 175.466 176.117 -0.000 0.000 1.089 3 I CA -1.033 60.267 61.300 -0.001 0.000 1.041 3 I CB 2.191 40.191 38.000 -0.000 0.000 1.235 3 I HN 0.514 nan 8.210 nan 0.000 0.423 4 I N 5.269 125.839 120.570 -0.000 0.000 2.382 4 I HA 0.336 4.506 4.170 0.000 0.000 0.285 4 I C -0.582 175.535 176.117 0.000 0.000 1.007 4 I CA -0.675 60.625 61.300 -0.000 0.000 1.142 4 I CB 1.009 39.009 38.000 -0.000 0.000 1.289 4 I HN 0.369 nan 8.210 nan 0.000 0.453 5 K N 5.647 126.047 120.400 0.000 0.000 2.274 5 K HA 0.749 5.069 4.320 0.000 0.000 0.262 5 K C -0.473 176.128 176.600 0.001 0.000 0.961 5 K CA -0.509 55.779 56.287 0.001 0.000 0.833 5 K CB 2.789 35.289 32.500 0.001 0.000 1.102 5 K HN 0.632 nan 8.250 nan 0.000 0.436 6 A N 2.866 125.687 122.820 0.001 0.000 2.256 6 A HA 0.353 4.674 4.320 0.000 0.000 0.318 6 A C -0.371 177.214 177.584 0.002 0.000 1.103 6 A CA -0.696 51.342 52.037 0.002 0.000 0.860 6 A CB 0.670 19.672 19.000 0.002 0.000 1.182 6 A HN 0.867 nan 8.150 nan 0.000 0.501 7 N N -0.563 118.138 118.700 0.002 0.000 2.404 7 N HA 0.362 5.102 4.740 0.000 0.000 0.297 7 N C 0.640 176.151 175.510 0.002 0.000 1.163 7 N CA -0.106 52.944 53.050 0.002 0.000 0.864 7 N CB 1.956 40.444 38.487 0.001 0.000 1.247 7 N HN 0.466 nan 8.380 nan 0.000 0.510 8 V N -0.470 119.444 119.914 0.001 0.000 3.235 8 V HA 0.344 4.464 4.120 0.000 0.000 0.259 8 V C 0.931 177.026 176.094 0.001 0.000 1.133 8 V CA 0.191 62.492 62.300 0.001 0.000 1.128 8 V CB -0.795 31.028 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.655 123.476 122.820 0.002 0.000 2.409 9 A HA 0.783 5.103 4.320 0.000 0.000 0.262 9 A C 0.411 177.997 177.584 0.003 0.000 1.113 9 A CA 0.464 52.503 52.037 0.002 0.000 0.790 9 A CB 0.104 19.105 19.000 0.002 0.000 1.046 9 A HN 1.760 nan 8.150 nan 0.000 0.496 10 A N 4.447 127.269 122.820 0.004 0.000 2.730 10 A HA 0.561 4.881 4.320 0.000 0.000 0.280 10 A C -2.172 175.416 177.584 0.007 0.000 1.307 10 A CA -0.419 51.622 52.037 0.005 0.000 0.933 10 A CB 0.527 19.530 19.000 0.006 0.000 1.431 10 A HN 0.507 nan 8.150 nan 0.000 0.601 11 P HA -0.032 nan 4.420 nan 0.000 0.218 11 P C 0.274 177.578 177.300 0.008 0.000 1.152 11 P CA 1.104 64.208 63.100 0.006 0.000 0.826 11 P CB 0.239 31.941 31.700 0.004 0.000 0.790 12 D N 0.120 120.524 120.400 0.006 0.000 2.332 12 D HA 0.174 4.814 4.640 0.000 0.000 0.244 12 D C 0.780 177.085 176.300 0.008 0.000 1.136 12 D CA 0.258 54.261 54.000 0.005 0.000 0.884 12 D CB -0.227 40.574 40.800 0.002 0.000 0.906 12 D HN 0.171 nan 8.370 nan 0.000 0.520 13 A N 0.249 123.077 122.820 0.014 0.000 2.293 13 A HA 0.736 5.056 4.320 0.000 0.000 0.302 13 A C 0.573 178.179 177.584 0.036 0.000 1.119 13 A CA -0.544 51.506 52.037 0.023 0.000 0.823 13 A CB 0.652 19.666 19.000 0.024 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 1.000 121.534 120.500 0.055 0.000 2.360 14 R HA 0.637 4.977 4.340 0.000 0.000 0.318 14 R C -1.235 175.182 176.300 0.195 0.000 0.950 14 R CA -0.424 55.739 56.100 0.105 0.000 0.837 14 R CB 0.757 31.090 30.300 0.056 0.000 1.165 14 R HN 0.941 nan 8.270 nan 0.000 0.458 15 V N 1.258 121.270 119.914 0.163 0.000 2.555 15 V HA 0.865 4.985 4.120 0.000 0.000 0.302 15 V C 0.160 176.232 176.094 -0.037 0.000 1.038 15 V CA -0.983 61.366 62.300 0.082 0.000 0.887 15 V CB 1.920 33.752 31.823 0.014 0.000 0.991 15 V HN 1.110 nan 8.190 nan 0.000 0.434 16 A N 5.506 128.176 122.820 -0.251 0.000 2.318 16 A HA 0.871 5.191 4.320 0.000 0.000 0.324 16 A C -0.731 176.679 177.584 -0.290 0.000 1.170 16 A CA -0.499 51.253 52.037 -0.475 0.000 0.810 16 A CB 0.582 18.976 19.000 -1.010 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.391 122.806 120.570 -0.258 0.000 2.354 17 I HA 0.352 4.522 4.170 0.000 0.000 0.292 17 I C 0.194 176.145 176.117 -0.276 0.000 0.989 17 I CA -0.329 60.827 61.300 -0.239 0.000 1.188 17 I CB 2.203 40.065 38.000 -0.229 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 4.989 119.394 114.554 -0.249 0.000 2.758 18 T HA 0.658 5.008 4.350 0.000 0.000 0.285 18 T C -0.378 174.155 174.700 -0.277 0.000 0.981 18 T CA -0.583 61.371 62.100 -0.243 0.000 0.965 18 T CB 1.236 70.004 68.868 -0.168 0.000 0.927 18 T HN 0.289 nan 8.240 nan 0.000 0.448 19 I N 2.309 122.649 120.570 -0.385 0.000 2.530 19 I HA 0.583 4.753 4.170 0.000 0.000 0.297 19 I C 0.366 176.397 176.117 -0.142 0.000 1.011 19 I CA -1.395 59.669 61.300 -0.394 0.000 1.107 19 I CB 1.972 39.462 38.000 -0.850 0.000 1.285 19 I HN 0.863 nan 8.210 nan 0.000 0.436 20 A N 5.871 128.683 122.820 -0.013 0.000 2.328 20 A HA 0.337 4.657 4.320 0.000 0.000 0.284 20 A C 1.141 178.916 177.584 0.318 0.000 1.160 20 A CA -0.555 51.574 52.037 0.153 0.000 0.818 20 A CB 0.365 19.438 19.000 0.122 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.390 123.147 120.500 0.428 0.000 2.200 21 R HA 0.024 4.364 4.340 0.000 0.000 0.208 21 R C 0.053 176.572 176.300 0.365 0.000 1.033 21 R CA 0.167 56.535 56.100 0.446 0.000 1.000 21 R CB -0.140 30.324 30.300 0.273 0.000 0.906 21 R HN 0.461 nan 8.270 nan 0.000 0.462 22 F N 3.808 123.850 119.950 0.154 0.000 2.578 22 F HA 0.076 4.603 4.527 0.000 0.000 0.381 22 F C 0.079 175.957 175.800 0.129 0.000 1.069 22 F CA -0.060 58.012 58.000 0.120 0.000 1.231 22 F CB -0.063 39.003 39.000 0.110 0.000 1.086 22 F HN 0.275 nan 8.300 nan 0.000 0.564 23 N N 2.672 121.732 118.700 0.601 0.000 2.882 23 N HA -0.270 4.470 4.740 0.000 0.000 0.249 23 N C 1.365 177.037 175.510 0.269 0.000 1.079 23 N CA 1.192 54.406 53.050 0.274 0.000 0.800 23 N CB -1.330 37.171 38.487 0.023 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.792 119.189 119.800 0.301 0.000 2.234 24 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 24 Q C 1.793 177.932 176.000 0.232 0.000 0.980 24 Q CA 1.430 57.398 55.803 0.275 0.000 0.869 24 Q CB -0.506 28.380 28.738 0.247 0.000 0.912 24 Q HN 0.457 nan 8.270 nan 0.000 0.436 25 F N 0.949 120.965 119.950 0.109 0.000 2.184 25 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 25 F C 1.556 177.396 175.800 0.067 0.000 1.076 25 F CA 1.660 59.706 58.000 0.077 0.000 1.295 25 F CB 0.051 39.091 39.000 0.067 0.000 1.026 25 F HN 0.115 nan 8.300 nan 0.000 0.494 26 I N -0.705 120.036 120.570 0.284 0.000 2.729 26 I HA -0.165 4.005 4.170 0.000 0.000 0.256 26 I C 1.845 178.005 176.117 0.071 0.000 1.115 26 I CA 0.367 61.765 61.300 0.164 0.000 1.446 26 I CB -0.445 37.662 38.000 0.178 0.000 1.176 26 I HN -0.043 nan 8.210 nan 0.000 0.446 27 N N 1.142 119.901 118.700 0.099 0.000 2.272 27 N HA -0.198 4.542 4.740 0.000 0.000 0.185 27 N C 1.259 176.807 175.510 0.064 0.000 1.014 27 N CA 1.258 54.349 53.050 0.069 0.000 0.870 27 N CB -0.409 38.147 38.487 0.114 0.000 0.975 27 N HN 0.333 nan 8.380 nan 0.000 0.433 28 D N 0.007 120.462 120.400 0.091 0.000 2.084 28 D HA -0.096 4.544 4.640 0.000 0.000 0.194 28 D C 1.884 178.188 176.300 0.008 0.000 0.990 28 D CA 0.887 54.936 54.000 0.082 0.000 0.826 28 D CB -0.399 40.419 40.800 0.030 0.000 0.971 28 D HN 0.095 nan 8.370 nan 0.000 0.453 29 S N -0.251 115.427 115.700 -0.037 0.000 2.382 29 S HA -0.123 4.347 4.470 0.000 0.000 0.228 29 S C 1.928 176.510 174.600 -0.030 0.000 1.027 29 S CA 0.369 58.544 58.200 -0.042 0.000 0.991 29 S CB -0.254 62.913 63.200 -0.056 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.302 122.508 121.223 -0.028 0.000 2.043 30 L HA -0.064 4.276 4.340 0.000 0.000 0.212 30 L C 2.214 179.047 176.870 -0.062 0.000 1.075 30 L CA 1.502 56.316 54.840 -0.045 0.000 0.752 30 L CB -1.079 40.948 42.059 -0.054 0.000 0.891 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.451 120.733 121.223 -0.065 0.000 1.948 31 L HA -0.210 4.130 4.340 0.000 0.000 0.212 31 L C 2.193 179.034 176.870 -0.048 0.000 1.074 31 L CA 1.893 56.684 54.840 -0.082 0.000 0.753 31 L CB -1.276 40.737 42.059 -0.077 0.000 0.888 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 D N -0.143 120.243 120.400 -0.023 0.000 2.242 32 D HA -0.250 4.390 4.640 0.000 0.000 0.190 32 D C 2.041 178.327 176.300 -0.023 0.000 1.012 32 D CA 1.703 55.693 54.000 -0.016 0.000 0.875 32 D CB -0.853 39.939 40.800 -0.014 0.000 0.922 32 D HN 0.571 nan 8.370 nan 0.000 0.448 33 G N 0.599 109.382 108.800 -0.028 0.000 2.459 33 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 33 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 33 G C 1.752 176.633 174.900 -0.030 0.000 1.183 33 G CA 1.903 46.987 45.100 -0.026 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.552 34 A N 0.182 122.976 122.820 -0.043 0.000 1.865 34 A HA -0.002 4.318 4.320 0.000 0.000 0.217 34 A C 2.658 180.217 177.584 -0.042 0.000 1.191 34 A CA 2.436 54.443 52.037 -0.050 0.000 0.623 34 A CB -0.911 18.044 19.000 -0.075 0.000 0.826 34 A HN 0.389 nan 8.150 nan 0.000 0.444 35 V N 0.737 120.625 119.914 -0.043 0.000 2.231 35 V HA -0.360 3.760 4.120 0.000 0.000 0.248 35 V C 2.335 178.418 176.094 -0.019 0.000 1.054 35 V CA 2.748 65.029 62.300 -0.030 0.000 1.015 35 V CB -1.263 30.547 31.823 -0.022 0.000 0.638 35 V HN 0.787 nan 8.190 nan 0.000 0.444 36 D N 0.341 120.731 120.400 -0.016 0.000 2.106 36 D HA -0.230 4.410 4.640 0.000 0.000 0.191 36 D C 2.074 178.367 176.300 -0.011 0.000 0.997 36 D CA 1.929 55.922 54.000 -0.011 0.000 0.834 36 D CB -0.285 40.508 40.800 -0.010 0.000 0.956 36 D HN 0.407 nan 8.370 nan 0.000 0.448 37 A N 0.420 123.231 122.820 -0.015 0.000 1.870 37 A HA -0.241 4.079 4.320 0.000 0.000 0.219 37 A C 2.457 180.034 177.584 -0.011 0.000 1.224 37 A CA 2.029 54.058 52.037 -0.013 0.000 0.650 37 A CB -1.331 17.659 19.000 -0.017 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.694 120.521 121.223 -0.015 0.000 1.976 38 L HA -0.295 4.045 4.340 0.000 0.000 0.223 38 L C 3.140 180.007 176.870 -0.005 0.000 1.081 38 L CA 2.587 57.420 54.840 -0.011 0.000 0.784 38 L CB -1.256 40.793 42.059 -0.016 0.000 0.896 38 L HN 0.782 nan 8.230 nan 0.000 0.438 39 T N -1.914 112.637 114.554 -0.004 0.000 2.590 39 T HA -0.289 4.061 4.350 0.000 0.000 0.257 39 T C 1.945 176.644 174.700 -0.001 0.000 1.080 39 T CA 1.330 63.429 62.100 -0.001 0.000 1.180 39 T CB -0.539 68.329 68.868 0.000 0.000 0.865 39 T HN 0.261 nan 8.240 nan 0.000 0.403 40 R N 0.359 120.858 120.500 -0.002 0.000 2.103 40 R HA -0.083 4.257 4.340 0.000 0.000 0.242 40 R C 2.297 178.596 176.300 -0.001 0.000 1.142 40 R CA 1.781 57.880 56.100 -0.001 0.000 0.960 40 R CB -0.294 30.005 30.300 -0.002 0.000 0.858 40 R HN 0.468 nan 8.270 nan 0.000 0.439 41 I N -0.665 119.904 120.570 -0.002 0.000 2.499 41 I HA 0.050 4.220 4.170 0.000 0.000 0.243 41 I C 2.249 178.365 176.117 -0.001 0.000 1.085 41 I CA 1.374 62.672 61.300 -0.002 0.000 1.422 41 I CB -1.266 36.732 38.000 -0.003 0.000 1.165 41 I HN 0.360 nan 8.210 nan 0.000 0.440 42 G N -0.380 108.419 108.800 -0.001 0.000 2.920 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 42 G C 0.795 175.696 174.900 0.002 0.000 1.159 42 G CA 0.098 45.198 45.100 0.000 0.000 0.784 42 G HN 0.369 nan 8.290 nan 0.000 0.535 43 Q N -1.482 118.319 119.800 0.002 0.000 2.481 43 Q HA -0.167 4.173 4.340 0.000 0.000 0.258 43 Q C 0.417 176.420 176.000 0.005 0.000 0.961 43 Q CA 0.389 56.194 55.803 0.003 0.000 1.121 43 Q CB -2.186 26.553 28.738 0.003 0.000 1.503 43 Q HN 0.281 nan 8.270 nan 0.000 0.544 44 V N 1.250 121.167 119.914 0.005 0.000 2.572 44 V HA 0.092 4.212 4.120 0.000 0.000 0.291 44 V C 0.885 176.985 176.094 0.010 0.000 1.039 44 V CA -0.133 62.172 62.300 0.009 0.000 1.055 44 V CB 1.201 33.030 31.823 0.009 0.000 0.969 44 V HN 0.032 nan 8.190 nan 0.000 0.482 45 K N 4.624 125.032 120.400 0.012 0.000 2.339 45 K HA 0.073 4.393 4.320 0.000 0.000 0.286 45 K C 0.988 177.598 176.600 0.016 0.000 1.050 45 K CA -0.142 56.153 56.287 0.012 0.000 0.956 45 K CB 0.725 33.231 32.500 0.011 0.000 0.990 45 K HN 0.847 nan 8.250 nan 0.000 0.475 46 D N 1.894 122.303 120.400 0.015 0.000 2.338 46 D HA -0.115 4.525 4.640 0.000 0.000 0.239 46 D C 0.015 176.329 176.300 0.024 0.000 1.095 46 D CA 0.226 54.237 54.000 0.017 0.000 0.888 46 D CB 0.014 40.823 40.800 0.014 0.000 0.899 46 D HN 0.568 nan 8.370 nan 0.000 0.525 47 D N -1.120 119.295 120.400 0.025 0.000 2.398 47 D HA -0.001 4.639 4.640 0.000 0.000 0.210 47 D C 1.024 177.349 176.300 0.042 0.000 1.094 47 D CA -0.337 53.682 54.000 0.031 0.000 0.839 47 D CB -0.026 40.788 40.800 0.024 0.000 0.963 47 D HN -0.118 nan 8.370 nan 0.000 0.506 48 N N 0.320 119.047 118.700 0.044 0.000 2.299 48 N HA 0.163 4.903 4.740 0.000 0.000 0.187 48 N C -0.078 175.488 175.510 0.094 0.000 1.099 48 N CA 0.054 53.142 53.050 0.064 0.000 0.867 48 N CB 1.152 39.667 38.487 0.046 0.000 0.974 48 N HN 0.330 nan 8.380 nan 0.000 0.477 49 I N 1.540 122.147 120.570 0.061 0.000 2.325 49 I HA 0.082 4.252 4.170 0.000 0.000 0.291 49 I C 0.365 176.507 176.117 0.041 0.000 1.019 49 I CA -0.209 61.114 61.300 0.039 0.000 1.302 49 I CB 1.208 39.214 38.000 0.010 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.336 118.901 114.554 0.018 0.000 2.841 50 T HA 0.665 5.015 4.350 0.000 0.000 0.283 50 T C -0.810 173.829 174.700 -0.102 0.000 1.000 50 T CA -0.634 61.467 62.100 0.000 0.000 0.977 50 T CB 1.801 70.725 68.868 0.094 0.000 0.979 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 V N 4.098 123.967 119.914 -0.075 0.000 2.444 51 V HA 0.555 4.675 4.120 0.000 0.000 0.294 51 V C -0.499 175.514 176.094 -0.135 0.000 1.022 51 V CA -0.720 61.487 62.300 -0.155 0.000 0.850 51 V CB 1.792 33.531 31.823 -0.139 0.000 0.992 51 V HN 0.907 nan 8.190 nan 0.000 0.426 52 V N 4.296 124.081 119.914 -0.215 0.000 2.326 52 V HA 0.371 4.491 4.120 0.000 0.000 0.281 52 V C -0.838 175.170 176.094 -0.144 0.000 1.015 52 V CA -0.782 61.455 62.300 -0.106 0.000 0.823 52 V CB 1.258 33.030 31.823 -0.085 0.000 1.009 52 V HN 0.896 nan 8.190 nan 0.000 0.436 53 W N 5.141 126.434 121.300 -0.013 0.000 2.437 53 W HA 0.525 5.185 4.660 -0.000 0.000 0.312 53 W C 0.323 176.846 176.519 0.008 0.000 1.242 53 W CA -0.445 56.900 57.345 -0.000 0.000 1.340 53 W CB 1.022 30.486 29.460 0.007 0.000 1.327 53 W HN 0.530 nan 8.180 nan 0.000 0.476 54 V N 3.205 123.233 119.914 0.190 0.000 2.834 54 V HA 0.510 4.630 4.120 0.000 0.000 0.313 54 V C -1.459 174.752 176.094 0.196 0.000 1.060 54 V CA -2.268 60.124 62.300 0.153 0.000 0.989 54 V CB 1.522 33.395 31.823 0.083 0.000 1.041 54 V HN 0.298 nan 8.190 nan 0.000 0.459 55 P HA 0.061 nan 4.420 nan 0.000 0.210 55 P C 0.749 178.186 177.300 0.228 0.000 1.191 55 P CA 1.565 64.766 63.100 0.169 0.000 0.917 55 P CB -0.045 31.727 31.700 0.120 0.000 0.778 56 G N -1.783 107.155 108.800 0.230 0.000 2.488 56 G HA2 0.432 4.392 3.960 0.000 0.000 0.318 56 G HA3 0.432 4.392 3.960 0.000 0.000 0.318 56 G C 1.001 176.029 174.900 0.214 0.000 1.188 56 G CA 0.139 45.416 45.100 0.295 0.000 0.944 56 G HN 0.220 nan 8.290 nan 0.000 0.495 57 A N -0.389 122.540 122.820 0.182 0.000 2.066 57 A HA -0.019 4.301 4.320 0.000 0.000 0.218 57 A C 1.879 179.534 177.584 0.118 0.000 1.157 57 A CA 1.294 53.386 52.037 0.092 0.000 0.670 57 A CB -0.589 18.426 19.000 0.025 0.000 0.804 57 A HN 0.750 nan 8.150 nan 0.000 0.453 58 Y N 1.490 121.814 120.300 0.040 0.000 2.333 58 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 58 Y C 1.919 177.839 175.900 0.033 0.000 1.144 58 Y CA 1.834 59.951 58.100 0.029 0.000 1.228 58 Y CB 0.127 38.616 38.460 0.049 0.000 0.985 58 Y HN 0.434 nan 8.280 nan 0.000 0.542 59 E N -0.126 120.101 120.200 0.045 0.000 2.299 59 E HA -0.089 4.261 4.350 0.000 0.000 0.193 59 E C 2.342 178.904 176.600 -0.062 0.000 0.998 59 E CA 0.468 56.849 56.400 -0.031 0.000 0.851 59 E CB -0.557 29.178 29.700 0.059 0.000 0.795 59 E HN 0.510 nan 8.360 nan 0.000 0.492 60 L N 1.092 122.288 121.223 -0.046 0.000 2.034 60 L HA -0.221 4.119 4.340 0.000 0.000 0.217 60 L C -0.460 176.367 176.870 -0.071 0.000 1.077 60 L CA 1.955 56.759 54.840 -0.059 0.000 0.769 60 L CB -1.952 40.069 42.059 -0.063 0.000 0.890 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 P HA -0.223 nan 4.420 nan 0.000 0.208 61 P C 1.989 179.245 177.300 -0.073 0.000 1.195 61 P CA 1.244 64.295 63.100 -0.082 0.000 0.927 61 P CB -0.049 31.580 31.700 -0.119 0.000 0.778 62 L N -1.028 120.141 121.223 -0.090 0.000 2.030 62 L HA -0.354 3.986 4.340 0.000 0.000 0.222 62 L C 2.240 179.087 176.870 -0.038 0.000 1.082 62 L CA 2.548 57.353 54.840 -0.059 0.000 0.785 62 L CB -1.187 40.837 42.059 -0.058 0.000 0.895 62 L HN -0.012 nan 8.230 nan 0.000 0.439 63 A N -0.607 122.190 122.820 -0.039 0.000 1.865 63 A HA -0.295 4.025 4.320 0.000 0.000 0.217 63 A C 2.313 179.870 177.584 -0.045 0.000 1.191 63 A CA 2.901 54.918 52.037 -0.033 0.000 0.623 63 A CB -1.179 17.799 19.000 -0.035 0.000 0.826 63 A HN 0.641 nan 8.150 nan 0.000 0.444 64 T N -1.865 112.654 114.554 -0.058 0.000 2.867 64 T HA -0.173 4.177 4.350 0.000 0.000 0.268 64 T C 1.740 176.422 174.700 -0.031 0.000 1.057 64 T CA 1.704 63.767 62.100 -0.061 0.000 1.136 64 T CB -0.368 68.462 68.868 -0.064 0.000 0.874 64 T HN 0.637 nan 8.240 nan 0.000 0.466 65 E N 1.323 121.509 120.200 -0.024 0.000 2.038 65 E HA -0.150 4.200 4.350 0.000 0.000 0.195 65 E C 2.529 179.133 176.600 0.007 0.000 1.000 65 E CA 1.257 57.651 56.400 -0.009 0.000 0.803 65 E CB -0.656 29.035 29.700 -0.016 0.000 0.750 65 E HN 0.641 nan 8.360 nan 0.000 0.448 66 A N 1.450 124.274 122.820 0.007 0.000 1.884 66 A HA -0.245 4.075 4.320 0.000 0.000 0.219 66 A C 2.304 179.922 177.584 0.056 0.000 1.197 66 A CA 1.969 54.021 52.037 0.026 0.000 0.637 66 A CB -1.050 17.964 19.000 0.023 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.267 119.986 121.223 0.050 0.000 2.079 67 L HA -0.226 4.114 4.340 0.000 0.000 0.210 67 L C 3.072 180.054 176.870 0.186 0.000 1.081 67 L CA 1.223 56.133 54.840 0.118 0.000 0.752 67 L CB -0.667 41.347 42.059 -0.076 0.000 0.896 67 L HN 0.504 nan 8.230 nan 0.000 0.433 68 A N -0.292 122.582 122.820 0.090 0.000 1.898 68 A HA -0.116 4.204 4.320 0.000 0.000 0.214 68 A C 2.292 179.916 177.584 0.067 0.000 1.183 68 A CA 0.957 53.044 52.037 0.083 0.000 0.622 68 A CB -0.194 18.831 19.000 0.040 0.000 0.824 68 A HN 0.182 nan 8.150 nan 0.000 0.444 69 K N 0.407 120.836 120.400 0.048 0.000 2.147 69 K HA -0.115 4.205 4.320 0.000 0.000 0.205 69 K C 2.224 178.845 176.600 0.034 0.000 1.049 69 K CA 1.301 57.608 56.287 0.033 0.000 0.936 69 K CB -0.589 31.925 32.500 0.024 0.000 0.722 69 K HN 0.510 nan 8.250 nan 0.000 0.446 70 S N 0.076 115.809 115.700 0.056 0.000 2.400 70 S HA -0.148 4.322 4.470 0.000 0.000 0.232 70 S C 1.669 176.269 174.600 -0.001 0.000 1.025 70 S CA 1.978 60.203 58.200 0.041 0.000 0.993 70 S CB -0.375 62.880 63.200 0.093 0.000 0.808 70 S HN 0.548 nan 8.310 nan 0.000 0.478 71 G N 0.082 108.892 108.800 0.017 0.000 2.257 71 G HA2 -0.410 3.550 3.960 0.000 0.000 0.267 71 G HA3 -0.410 3.550 3.960 0.000 0.000 0.267 71 G C 1.074 175.922 174.900 -0.086 0.000 0.984 71 G CA 1.239 46.330 45.100 -0.015 0.000 0.626 71 G HN 1.144 nan 8.290 nan 0.000 0.540 72 K N -1.047 119.232 120.400 -0.202 0.000 2.280 72 K HA 0.320 4.640 4.320 0.000 0.000 0.202 72 K C 0.818 177.048 176.600 -0.616 0.000 1.047 72 K CA 1.635 57.626 56.287 -0.492 0.000 0.942 72 K CB -0.357 31.678 32.500 -0.776 0.000 0.739 72 K HN 0.776 nan 8.250 nan 0.000 0.457 73 Y N -0.685 119.610 120.300 -0.008 0.000 2.485 73 Y HA 0.330 4.880 4.550 0.000 0.000 0.345 73 Y C 0.637 176.531 175.900 -0.009 0.000 0.998 73 Y CA -1.504 56.590 58.100 -0.010 0.000 1.059 73 Y CB 2.217 40.669 38.460 -0.013 0.000 1.234 73 Y HN 0.016 nan 8.280 nan 0.000 0.461 74 D N 1.163 121.652 120.400 0.148 0.000 2.333 74 D HA 0.304 4.944 4.640 0.000 0.000 0.208 74 D C 0.046 176.386 176.300 0.066 0.000 0.984 74 D CA 0.792 54.838 54.000 0.076 0.000 0.873 74 D CB 0.549 41.379 40.800 0.050 0.000 0.935 74 D HN 0.541 nan 8.370 nan 0.000 0.521 75 A N -0.143 122.725 122.820 0.079 0.000 2.581 75 A HA 0.443 4.763 4.320 0.000 0.000 0.294 75 A C -1.550 176.032 177.584 -0.003 0.000 1.035 75 A CA -0.631 51.426 52.037 0.033 0.000 0.684 75 A CB 1.094 20.105 19.000 0.017 0.000 1.282 75 A HN -0.113 nan 8.150 nan 0.000 0.417 76 V N 1.183 121.077 119.914 -0.032 0.000 2.495 76 V HA 0.560 4.680 4.120 0.000 0.000 0.298 76 V C -0.255 175.794 176.094 -0.076 0.000 1.031 76 V CA -0.674 61.573 62.300 -0.088 0.000 0.871 76 V CB 1.649 33.412 31.823 -0.100 0.000 0.988 76 V HN 0.781 nan 8.190 nan 0.000 0.432 77 V N 3.988 123.840 119.914 -0.103 0.000 2.383 77 V HA 0.658 4.778 4.120 0.000 0.000 0.275 77 V C 0.555 176.570 176.094 -0.133 0.000 1.036 77 V CA -0.390 61.851 62.300 -0.099 0.000 0.889 77 V CB 1.454 33.217 31.823 -0.100 0.000 0.985 77 V HN 0.986 nan 8.190 nan 0.000 0.459 78 A N 6.623 129.368 122.820 -0.125 0.000 2.253 78 A HA 0.769 5.089 4.320 0.000 0.000 0.316 78 A C -0.891 176.567 177.584 -0.210 0.000 1.327 78 A CA -0.365 51.576 52.037 -0.159 0.000 0.917 78 A CB 0.188 19.112 19.000 -0.127 0.000 1.162 78 A HN 0.606 nan 8.150 nan 0.000 0.535 79 L N 2.329 123.426 121.223 -0.211 0.000 2.307 79 L HA 0.873 5.213 4.340 0.000 0.000 0.284 79 L C 0.609 177.368 176.870 -0.186 0.000 1.023 79 L CA 0.169 54.883 54.840 -0.209 0.000 0.810 79 L CB 1.481 43.416 42.059 -0.206 0.000 1.231 79 L HN 0.936 nan 8.230 nan 0.000 0.423 80 G N 0.999 109.693 108.800 -0.176 0.000 2.466 80 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 80 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 80 G C -1.589 173.245 174.900 -0.110 0.000 1.460 80 G CA -0.444 44.585 45.100 -0.118 0.000 0.791 80 G HN 0.370 nan 8.290 nan 0.000 0.505 81 T N -0.097 114.417 114.554 -0.067 0.000 2.861 81 T HA 0.608 4.958 4.350 0.000 0.000 0.287 81 T C -0.819 173.837 174.700 -0.074 0.000 1.003 81 T CA -0.339 61.728 62.100 -0.055 0.000 0.977 81 T CB 1.765 70.622 68.868 -0.019 0.000 0.996 81 T HN 0.673 nan 8.240 nan 0.000 0.448 82 V N 5.124 125.023 119.914 -0.026 0.000 2.398 82 V HA 0.457 4.577 4.120 0.000 0.000 0.282 82 V C -0.292 175.912 176.094 0.184 0.000 1.014 82 V CA -0.749 61.557 62.300 0.010 0.000 0.838 82 V CB 0.984 32.773 31.823 -0.056 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.904 124.541 120.570 0.112 0.000 2.396 83 I HA 0.464 4.634 4.170 0.000 0.000 0.292 83 I C 0.743 176.938 176.117 0.129 0.000 0.999 83 I CA -0.534 60.827 61.300 0.102 0.000 1.310 83 I CB 1.218 39.220 38.000 0.004 0.000 1.404 83 I HN 0.571 nan 8.210 nan 0.000 0.496 84 R N 4.135 124.545 120.500 -0.151 0.000 2.537 84 R HA 0.337 4.677 4.340 0.000 0.000 0.280 84 R C 0.179 176.398 176.300 -0.134 0.000 1.058 84 R CA 0.142 55.992 56.100 -0.416 0.000 1.057 84 R CB 0.652 30.379 30.300 -0.955 0.000 0.973 84 R HN 0.880 nan 8.270 nan 0.000 0.438 85 G N 1.328 110.117 108.800 -0.018 0.000 2.990 85 G HA2 0.326 4.286 3.960 0.000 0.000 0.208 85 G HA3 0.326 4.286 3.960 0.000 0.000 0.208 85 G C 0.546 175.444 174.900 -0.002 0.000 1.334 85 G CA -0.307 44.802 45.100 0.015 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.165 107.646 108.800 0.018 0.000 2.511 86 G HA2 0.263 4.223 3.960 0.000 0.000 0.217 86 G HA3 0.263 4.223 3.960 0.000 0.000 0.217 86 G C 0.978 175.896 174.900 0.031 0.000 1.133 86 G CA 1.695 46.802 45.100 0.012 0.000 0.792 86 G HN 0.956 nan 8.290 nan 0.000 0.539 87 T N -3.689 110.905 114.554 0.066 0.000 2.937 87 T HA 0.630 4.980 4.350 0.000 0.000 0.283 87 T C 1.033 175.812 174.700 0.131 0.000 1.012 87 T CA 0.075 62.233 62.100 0.097 0.000 0.997 87 T CB 1.940 70.877 68.868 0.117 0.000 1.136 87 T HN 0.193 nan 8.240 nan 0.000 0.551 88 A N -0.632 122.273 122.820 0.142 0.000 2.302 88 A HA 0.110 4.430 4.320 0.000 0.000 0.219 88 A C 1.809 179.475 177.584 0.137 0.000 1.243 88 A CA 0.191 52.292 52.037 0.105 0.000 0.856 88 A CB -1.433 17.595 19.000 0.046 0.000 0.893 88 A HN 1.050 nan 8.150 nan 0.000 0.491 89 H N -0.630 118.532 119.070 0.153 0.000 2.353 89 H HA -0.249 4.307 4.556 -0.000 0.000 0.298 89 H C 1.753 177.149 175.328 0.114 0.000 1.103 89 H CA 2.277 58.429 56.048 0.172 0.000 1.293 89 H CB -0.264 29.576 29.762 0.130 0.000 1.372 89 H HN 0.613 nan 8.280 nan 0.000 0.501 90 F N 1.912 121.869 119.950 0.011 0.000 2.111 90 F HA -0.283 4.244 4.527 0.000 0.000 0.300 90 F C 2.450 178.159 175.800 -0.153 0.000 1.088 90 F CA 2.257 60.218 58.000 -0.065 0.000 1.243 90 F CB -0.360 38.621 39.000 -0.031 0.000 0.996 90 F HN 0.167 nan 8.300 nan 0.000 0.483 91 E N -0.583 119.478 120.200 -0.232 0.000 2.085 91 E HA -0.221 4.129 4.350 0.000 0.000 0.194 91 E C 1.945 178.242 176.600 -0.506 0.000 0.994 91 E CA 2.080 58.206 56.400 -0.457 0.000 0.801 91 E CB -0.489 28.859 29.700 -0.587 0.000 0.743 91 E HN 0.639 nan 8.360 nan 0.000 0.453 92 Y N -1.213 118.973 120.300 -0.191 0.000 2.365 92 Y HA -0.006 4.544 4.550 0.000 0.000 0.293 92 Y C 2.095 177.888 175.900 -0.177 0.000 1.119 92 Y CA 0.383 58.386 58.100 -0.162 0.000 1.203 92 Y CB -0.434 37.934 38.460 -0.153 0.000 1.026 92 Y HN -0.075 nan 8.280 nan 0.000 0.549 93 V N 0.031 119.824 119.914 -0.201 0.000 2.229 93 V HA -0.289 3.831 4.120 0.000 0.000 0.243 93 V C 2.566 178.618 176.094 -0.071 0.000 1.042 93 V CA 1.935 64.158 62.300 -0.128 0.000 1.000 93 V CB -1.411 30.263 31.823 -0.248 0.000 0.637 93 V HN 0.387 nan 8.190 nan 0.000 0.446 94 A N 0.372 123.026 122.820 -0.277 0.000 1.978 94 A HA -0.105 4.215 4.320 0.000 0.000 0.220 94 A C 2.302 179.826 177.584 -0.101 0.000 1.170 94 A CA 2.075 53.973 52.037 -0.233 0.000 0.636 94 A CB -1.166 17.521 19.000 -0.522 0.000 0.810 94 A HN 0.571 nan 8.150 nan 0.000 0.448 95 G N -0.567 108.161 108.800 -0.119 0.000 2.454 95 G HA2 0.093 4.053 3.960 0.000 0.000 0.214 95 G HA3 0.093 4.053 3.960 0.000 0.000 0.214 95 G C 1.534 176.453 174.900 0.030 0.000 1.217 95 G CA 0.968 46.043 45.100 -0.042 0.000 0.799 95 G HN 0.738 nan 8.290 nan 0.000 0.538 96 G N 0.582 109.445 108.800 0.104 0.000 2.527 96 G HA2 0.143 4.103 3.960 0.000 0.000 0.219 96 G HA3 0.143 4.103 3.960 0.000 0.000 0.219 96 G C 1.666 176.591 174.900 0.043 0.000 1.117 96 G CA 1.525 46.701 45.100 0.128 0.000 0.759 96 G HN 0.687 nan 8.290 nan 0.000 0.556 97 A N 0.293 123.154 122.820 0.068 0.000 1.901 97 A HA 0.229 4.549 4.320 0.000 0.000 0.210 97 A C 2.542 180.214 177.584 0.146 0.000 1.208 97 A CA 1.596 53.674 52.037 0.067 0.000 0.644 97 A CB -0.712 18.337 19.000 0.083 0.000 0.863 97 A HN 0.379 nan 8.150 nan 0.000 0.454 98 S N 0.584 116.386 115.700 0.169 0.000 2.359 98 S HA -0.242 4.228 4.470 0.000 0.000 0.224 98 S C 1.756 176.331 174.600 -0.041 0.000 1.035 98 S CA 2.135 60.364 58.200 0.049 0.000 1.018 98 S CB -0.655 62.425 63.200 -0.200 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.312 118.993 118.700 -0.031 0.000 2.207 99 N HA 0.088 4.828 4.740 0.000 0.000 0.182 99 N C 2.052 177.549 175.510 -0.022 0.000 1.020 99 N CA 0.728 53.756 53.050 -0.037 0.000 0.858 99 N CB -0.595 37.877 38.487 -0.024 0.000 0.991 99 N HN 0.494 nan 8.380 nan 0.000 0.427 100 G N 1.750 110.540 108.800 -0.017 0.000 2.514 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 100 G C 1.431 176.321 174.900 -0.017 0.000 1.198 100 G CA 0.698 45.777 45.100 -0.035 0.000 0.780 100 G HN 0.129 nan 8.290 nan 0.000 0.565 101 L N 0.680 121.913 121.223 0.016 0.000 2.012 101 L HA -0.097 4.243 4.340 0.000 0.000 0.210 101 L C 3.468 180.351 176.870 0.023 0.000 1.073 101 L CA 1.150 56.013 54.840 0.038 0.000 0.748 101 L CB -0.475 41.659 42.059 0.126 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -1.039 121.784 122.820 0.005 0.000 1.933 102 A HA -0.247 4.074 4.320 0.000 0.000 0.218 102 A C 2.534 180.107 177.584 -0.018 0.000 1.175 102 A CA 2.120 54.144 52.037 -0.022 0.000 0.628 102 A CB -0.700 18.261 19.000 -0.065 0.000 0.814 102 A HN 0.389 nan 8.150 nan 0.000 0.444 103 S N -0.671 115.017 115.700 -0.019 0.000 2.348 103 S HA -0.141 4.329 4.470 0.000 0.000 0.221 103 S C 1.945 176.538 174.600 -0.011 0.000 1.033 103 S CA 1.628 59.819 58.200 -0.016 0.000 1.010 103 S CB -0.617 62.572 63.200 -0.018 0.000 0.891 103 S HN 0.319 nan 8.310 nan 0.000 0.442 104 V N 2.516 122.424 119.914 -0.011 0.000 2.250 104 V HA -0.303 3.817 4.120 0.000 0.000 0.253 104 V C 2.862 178.955 176.094 -0.002 0.000 1.065 104 V CA 2.219 64.514 62.300 -0.007 0.000 1.039 104 V CB -1.508 30.309 31.823 -0.010 0.000 0.647 104 V HN 0.653 nan 8.190 nan 0.000 0.446 105 A N -0.857 121.963 122.820 0.000 0.000 1.892 105 A HA -0.366 3.954 4.320 0.000 0.000 0.218 105 A C 2.269 179.853 177.584 -0.000 0.000 1.188 105 A CA 2.490 54.529 52.037 0.003 0.000 0.631 105 A CB -0.660 18.343 19.000 0.005 0.000 0.822 105 A HN 0.687 nan 8.150 nan 0.000 0.447 106 Q N -0.865 118.933 119.800 -0.005 0.000 2.167 106 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 106 Q C 0.992 176.990 176.000 -0.004 0.000 0.970 106 Q CA 1.803 57.602 55.803 -0.006 0.000 0.855 106 Q CB -0.101 28.631 28.738 -0.011 0.000 0.911 106 Q HN 0.633 nan 8.270 nan 0.000 0.438 107 D N -0.204 120.194 120.400 -0.003 0.000 2.162 107 D HA -0.084 4.556 4.640 0.000 0.000 0.205 107 D C 2.002 178.303 176.300 0.002 0.000 0.964 107 D CA 1.480 55.480 54.000 -0.002 0.000 0.847 107 D CB -0.217 40.581 40.800 -0.003 0.000 0.988 107 D HN 0.335 nan 8.370 nan 0.000 0.480 108 S N -0.494 115.208 115.700 0.004 0.000 2.489 108 S HA 0.162 4.632 4.470 0.000 0.000 0.228 108 S C 1.921 176.526 174.600 0.009 0.000 0.995 108 S CA 0.979 59.184 58.200 0.009 0.000 0.934 108 S CB -0.050 63.159 63.200 0.014 0.000 0.771 108 S HN 0.321 nan 8.310 nan 0.000 0.522 109 G N 0.504 109.308 108.800 0.006 0.000 2.196 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 109 G C 0.145 175.051 174.900 0.010 0.000 0.975 109 G CA 0.388 45.492 45.100 0.006 0.000 0.648 109 G HN 0.791 nan 8.290 nan 0.000 0.538 110 V N 1.993 121.916 119.914 0.015 0.000 2.583 110 V HA 0.408 4.528 4.120 0.000 0.000 0.287 110 V C -1.495 174.608 176.094 0.015 0.000 1.051 110 V CA -1.408 60.905 62.300 0.021 0.000 1.010 110 V CB 1.325 33.167 31.823 0.032 0.000 0.988 110 V HN 0.108 nan 8.190 nan 0.000 0.478 111 P HA 0.196 nan 4.420 nan 0.000 0.271 111 P C -0.831 176.475 177.300 0.010 0.000 1.220 111 P CA 0.044 63.151 63.100 0.012 0.000 0.768 111 P CB 0.573 32.279 31.700 0.011 0.000 0.848 112 V N 3.152 123.074 119.914 0.013 0.000 2.409 112 V HA 0.594 4.714 4.120 0.000 0.000 0.291 112 V C 0.281 176.397 176.094 0.037 0.000 1.020 112 V CA -0.925 61.385 62.300 0.015 0.000 0.848 112 V CB 1.455 33.289 31.823 0.020 0.000 0.990 112 V HN 0.595 nan 8.190 nan 0.000 0.430 113 A N 4.495 127.329 122.820 0.023 0.000 2.289 113 A HA 0.648 4.968 4.320 0.000 0.000 0.298 113 A C -0.645 176.981 177.584 0.070 0.000 1.208 113 A CA -0.281 51.781 52.037 0.041 0.000 0.845 113 A CB 0.075 19.076 19.000 0.002 0.000 1.125 113 A HN 0.793 nan 8.150 nan 0.000 0.517 114 F N 3.773 123.701 119.950 -0.036 0.000 2.567 114 F HA 0.470 4.997 4.527 -0.000 0.000 0.352 114 F C 1.067 176.847 175.800 -0.034 0.000 1.229 114 F CA -0.287 57.691 58.000 -0.037 0.000 1.228 114 F CB 0.318 39.298 39.000 -0.032 0.000 1.568 114 F HN 0.513 nan 8.300 nan 0.000 0.634 115 G N 5.007 113.628 108.800 -0.299 0.000 4.198 115 G HA2 0.432 4.392 3.960 0.000 0.000 0.282 115 G HA3 0.432 4.392 3.960 0.000 0.000 0.282 115 G C -1.078 173.571 174.900 -0.419 0.000 1.262 115 G CA -0.278 44.661 45.100 -0.269 0.000 1.473 115 G HN 0.343 nan 8.290 nan 0.000 0.624 116 V N 1.695 121.141 119.914 -0.780 0.000 2.334 116 V HA 0.364 4.484 4.120 0.000 0.000 0.281 116 V C 0.375 176.272 176.094 -0.329 0.000 1.016 116 V CA -0.963 60.949 62.300 -0.646 0.000 0.832 116 V CB 1.425 32.684 31.823 -0.940 0.000 0.999 116 V HN 0.280 nan 8.190 nan 0.000 0.439 117 L N 4.718 125.852 121.223 -0.148 0.000 2.416 117 L HA 0.417 4.757 4.340 0.000 0.000 0.272 117 L C 0.505 177.393 176.870 0.031 0.000 1.161 117 L CA 0.231 55.055 54.840 -0.027 0.000 0.845 117 L CB 1.033 43.087 42.059 -0.009 0.000 1.119 117 L HN 0.826 nan 8.230 nan 0.000 0.464 118 T N -1.478 113.144 114.554 0.112 0.000 3.209 118 T HA 0.345 4.695 4.350 0.000 0.000 0.366 118 T C -0.052 174.796 174.700 0.248 0.000 1.293 118 T CA -0.839 61.395 62.100 0.224 0.000 1.417 118 T CB 0.628 69.630 68.868 0.223 0.000 1.013 118 T HN 0.672 nan 8.240 nan 0.000 0.572 119 T N -0.812 113.853 114.554 0.185 0.000 2.922 119 T HA 0.574 4.924 4.350 0.000 0.000 0.281 119 T C 0.565 175.233 174.700 -0.053 0.000 1.005 119 T CA -0.828 61.310 62.100 0.063 0.000 0.982 119 T CB 1.846 70.735 68.868 0.034 0.000 1.158 119 T HN 0.144 nan 8.240 nan 0.000 0.566 120 E N 0.237 120.379 120.200 -0.097 0.000 2.307 120 E HA 0.176 4.526 4.350 0.000 0.000 0.195 120 E C 0.843 177.373 176.600 -0.116 0.000 0.975 120 E CA 0.354 56.651 56.400 -0.173 0.000 0.878 120 E CB 0.373 29.990 29.700 -0.138 0.000 0.845 120 E HN 0.768 nan 8.360 nan 0.000 0.488 121 S N -0.696 114.966 115.700 -0.064 0.000 2.627 121 S HA 0.394 4.864 4.470 0.000 0.000 0.283 121 S C 0.757 175.343 174.600 -0.022 0.000 1.127 121 S CA -0.700 57.474 58.200 -0.044 0.000 0.863 121 S CB 0.997 64.174 63.200 -0.037 0.000 1.121 121 S HN -0.146 nan 8.310 nan 0.000 0.479 122 I N 1.125 121.682 120.570 -0.022 0.000 2.286 122 I HA -0.033 4.137 4.170 0.000 0.000 0.248 122 I C 2.647 178.767 176.117 0.005 0.000 1.115 122 I CA 1.643 62.937 61.300 -0.011 0.000 1.392 122 I CB -0.872 37.106 38.000 -0.036 0.000 1.065 122 I HN 0.951 nan 8.210 nan 0.000 0.418 123 E N 1.289 121.488 120.200 -0.003 0.000 2.065 123 E HA -0.310 4.040 4.350 0.000 0.000 0.201 123 E C 2.151 178.760 176.600 0.015 0.000 1.016 123 E CA 2.027 58.431 56.400 0.007 0.000 0.818 123 E CB -0.324 29.374 29.700 -0.002 0.000 0.749 123 E HN 0.571 nan 8.360 nan 0.000 0.453 124 Q N -0.454 119.351 119.800 0.008 0.000 2.084 124 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 124 Q C 2.283 178.297 176.000 0.024 0.000 0.978 124 Q CA 1.383 57.194 55.803 0.013 0.000 0.844 124 Q CB -0.268 28.473 28.738 0.006 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.426 125 A N 1.338 124.176 122.820 0.029 0.000 1.883 125 A HA -0.197 4.123 4.320 0.000 0.000 0.217 125 A C 2.021 179.636 177.584 0.052 0.000 1.186 125 A CA 1.310 53.371 52.037 0.040 0.000 0.624 125 A CB -0.657 18.370 19.000 0.045 0.000 0.822 125 A HN 0.303 nan 8.150 nan 0.000 0.444 126 I N -0.053 120.556 120.570 0.065 0.000 2.264 126 I HA -0.243 3.927 4.170 0.000 0.000 0.248 126 I C 2.185 178.332 176.117 0.050 0.000 1.111 126 I CA 1.641 62.988 61.300 0.079 0.000 1.382 126 I CB -1.634 36.421 38.000 0.092 0.000 1.060 126 I HN 0.477 nan 8.210 nan 0.000 0.418 127 E N 0.803 121.025 120.200 0.037 0.000 2.153 127 E HA -0.166 4.184 4.350 0.000 0.000 0.194 127 E C 2.034 178.647 176.600 0.022 0.000 0.988 127 E CA 0.888 57.304 56.400 0.026 0.000 0.811 127 E CB -0.003 29.710 29.700 0.021 0.000 0.746 127 E HN 0.483 nan 8.360 nan 0.000 0.466 128 R N -0.500 120.014 120.500 0.023 0.000 2.362 128 R HA 0.216 4.556 4.340 0.000 0.000 0.227 128 R C 0.872 177.178 176.300 0.011 0.000 0.905 128 R CA 0.273 56.383 56.100 0.017 0.000 1.067 128 R CB 0.791 31.102 30.300 0.018 0.000 1.078 128 R HN -0.068 nan 8.270 nan 0.000 0.516 129 A N 0.610 123.440 122.820 0.017 0.000 2.684 129 A HA 0.446 4.766 4.320 0.000 0.000 0.288 129 A C 0.723 178.309 177.584 0.003 0.000 1.337 129 A CA 0.206 52.248 52.037 0.009 0.000 0.946 129 A CB 0.046 19.060 19.000 0.023 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.632 108.171 108.800 0.004 0.000 2.245 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.130 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.130 130 G C 0.220 175.124 174.900 0.005 0.000 1.040 130 G CA 0.555 45.655 45.100 -0.000 0.000 0.713 130 G HN 1.390 nan 8.290 nan 0.000 0.488 131 T N -3.263 111.297 114.554 0.010 0.000 2.442 131 T HA 0.513 4.863 4.350 0.000 0.000 0.196 131 T C 1.567 176.273 174.700 0.011 0.000 0.744 131 T CA 0.654 62.761 62.100 0.012 0.000 1.320 131 T CB 0.406 69.285 68.868 0.019 0.000 1.899 131 T HN 0.065 nan 8.240 nan 0.000 0.464 132 K N 1.400 121.808 120.400 0.012 0.000 2.052 132 K HA -0.058 4.262 4.320 0.000 0.000 0.215 132 K C 1.834 178.440 176.600 0.010 0.000 1.053 132 K CA 1.818 58.111 56.287 0.011 0.000 0.934 132 K CB -0.621 31.886 32.500 0.011 0.000 0.717 132 K HN 0.601 nan 8.250 nan 0.000 0.450 133 A N 1.113 123.939 122.820 0.011 0.000 2.797 133 A HA 0.414 4.734 4.320 0.000 0.000 0.287 133 A C 0.717 178.307 177.584 0.009 0.000 1.369 133 A CA 0.341 52.385 52.037 0.011 0.000 0.968 133 A CB -0.738 18.270 19.000 0.014 0.000 1.069 133 A HN 0.441 nan 8.150 nan 0.000 0.571 134 G N 0.430 109.235 108.800 0.007 0.000 2.569 134 G HA2 -0.261 3.699 3.960 0.000 0.000 0.259 134 G HA3 -0.261 3.699 3.960 0.000 0.000 0.259 134 G C -0.186 174.715 174.900 0.002 0.000 1.263 134 G CA 0.067 45.170 45.100 0.004 0.000 0.928 134 G HN 0.831 nan 8.290 nan 0.000 0.572 135 N N 0.457 119.155 118.700 -0.003 0.000 2.617 135 N HA 0.265 5.005 4.740 0.000 0.000 0.263 135 N C 1.137 176.639 175.510 -0.014 0.000 1.074 135 N CA -0.468 52.577 53.050 -0.008 0.000 0.841 135 N CB 1.130 39.610 38.487 -0.012 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.143 121.534 120.400 -0.015 0.000 2.281 136 K HA -0.103 4.217 4.320 0.000 0.000 0.203 136 K C 1.504 178.081 176.600 -0.039 0.000 1.046 136 K CA 1.206 57.481 56.287 -0.021 0.000 0.938 136 K CB 0.049 32.536 32.500 -0.023 0.000 0.737 136 K HN 0.615 nan 8.250 nan 0.000 0.458 137 G N 1.206 109.978 108.800 -0.046 0.000 2.511 137 G HA2 -0.290 3.670 3.960 0.000 0.000 0.216 137 G HA3 -0.290 3.670 3.960 0.000 0.000 0.216 137 G C 1.608 176.480 174.900 -0.048 0.000 1.218 137 G CA 1.170 46.234 45.100 -0.059 0.000 0.788 137 G HN 0.375 nan 8.290 nan 0.000 0.560 138 A N 0.448 123.248 122.820 -0.034 0.000 1.978 138 A HA -0.058 4.262 4.320 0.000 0.000 0.220 138 A C 2.182 179.754 177.584 -0.020 0.000 1.170 138 A CA 2.135 54.156 52.037 -0.026 0.000 0.636 138 A CB -0.442 18.547 19.000 -0.019 0.000 0.810 138 A HN 0.563 nan 8.150 nan 0.000 0.448 139 E N -0.142 120.049 120.200 -0.016 0.000 2.072 139 E HA -0.070 4.280 4.350 0.000 0.000 0.191 139 E C 2.109 178.704 176.600 -0.007 0.000 0.985 139 E CA 0.922 57.317 56.400 -0.007 0.000 0.801 139 E CB -0.255 29.445 29.700 -0.001 0.000 0.750 139 E HN 0.519 nan 8.360 nan 0.000 0.452 140 A N 1.309 124.118 122.820 -0.017 0.000 1.930 140 A HA -0.060 4.260 4.320 0.000 0.000 0.217 140 A C 2.403 179.974 177.584 -0.022 0.000 1.175 140 A CA 1.668 53.695 52.037 -0.018 0.000 0.627 140 A CB -0.743 18.230 19.000 -0.045 0.000 0.815 140 A HN 0.418 nan 8.150 nan 0.000 0.443 141 A N -0.478 122.323 122.820 -0.032 0.000 1.883 141 A HA -0.058 4.262 4.320 0.000 0.000 0.217 141 A C 2.028 179.601 177.584 -0.017 0.000 1.186 141 A CA 1.808 53.826 52.037 -0.031 0.000 0.624 141 A CB -0.585 18.395 19.000 -0.035 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.444 142 L N 0.429 121.644 121.223 -0.012 0.000 2.017 142 L HA -0.144 4.196 4.340 0.000 0.000 0.208 142 L C 3.012 179.881 176.870 -0.002 0.000 1.073 142 L CA 2.613 57.449 54.840 -0.006 0.000 0.745 142 L CB -1.442 40.614 42.059 -0.004 0.000 0.894 142 L HN 0.664 nan 8.230 nan 0.000 0.432 143 T N -3.475 111.080 114.554 0.001 0.000 2.881 143 T HA -0.142 4.208 4.350 0.000 0.000 0.270 143 T C 1.875 176.579 174.700 0.006 0.000 1.068 143 T CA 0.992 63.096 62.100 0.007 0.000 1.131 143 T CB -0.505 68.372 68.868 0.015 0.000 0.871 143 T HN 0.259 nan 8.240 nan 0.000 0.479 144 A N 2.172 124.992 122.820 0.000 0.000 1.832 144 A HA 0.156 4.476 4.320 0.000 0.000 0.214 144 A C 2.424 180.009 177.584 0.002 0.000 1.200 144 A CA 1.400 53.436 52.037 -0.001 0.000 0.610 144 A CB -0.999 17.994 19.000 -0.011 0.000 0.842 144 A HN 0.505 nan 8.150 nan 0.000 0.444 145 L N -0.744 120.479 121.223 -0.000 0.000 1.971 145 L HA -0.291 4.049 4.340 0.000 0.000 0.215 145 L C 2.735 179.607 176.870 0.004 0.000 1.072 145 L CA 2.209 57.051 54.840 0.003 0.000 0.758 145 L CB -0.787 41.273 42.059 0.001 0.000 0.889 145 L HN 0.620 nan 8.230 nan 0.000 0.433 146 E N -0.268 119.934 120.200 0.003 0.000 2.114 146 E HA -0.286 4.064 4.350 0.000 0.000 0.199 146 E C 2.345 178.948 176.600 0.004 0.000 1.008 146 E CA 1.486 57.889 56.400 0.003 0.000 0.810 146 E CB 0.051 29.753 29.700 0.003 0.000 0.739 146 E HN 0.302 nan 8.360 nan 0.000 0.456 147 M N 0.326 119.930 119.600 0.005 0.000 2.117 147 M HA -0.154 4.326 4.480 0.000 0.000 0.262 147 M C 2.331 178.635 176.300 0.007 0.000 1.065 147 M CA 1.214 56.518 55.300 0.006 0.000 1.114 147 M CB -0.815 31.789 32.600 0.007 0.000 1.361 147 M HN 0.248 nan 8.290 nan 0.000 0.408 148 I N 0.663 121.238 120.570 0.008 0.000 2.113 148 I HA -0.397 3.773 4.170 0.000 0.000 0.242 148 I C 2.019 178.140 176.117 0.007 0.000 1.064 148 I CA 1.451 62.757 61.300 0.009 0.000 1.320 148 I CB -0.691 37.316 38.000 0.011 0.000 1.028 148 I HN 0.329 nan 8.210 nan 0.000 0.406 149 N N 0.490 119.194 118.700 0.006 0.000 2.084 149 N HA -0.123 4.617 4.740 0.000 0.000 0.190 149 N C 1.881 177.393 175.510 0.003 0.000 1.030 149 N CA 1.154 54.207 53.050 0.004 0.000 0.849 149 N CB -0.777 37.712 38.487 0.003 0.000 1.012 149 N HN 0.151 nan 8.380 nan 0.000 0.423 150 V N 1.626 121.542 119.914 0.003 0.000 2.324 150 V HA -0.220 3.900 4.120 0.000 0.000 0.250 150 V C 2.330 178.426 176.094 0.002 0.000 1.060 150 V CA 1.383 63.685 62.300 0.002 0.000 1.042 150 V CB -0.581 31.244 31.823 0.002 0.000 0.650 150 V HN 0.245 nan 8.190 nan 0.000 0.450 151 L N -0.425 120.799 121.223 0.003 0.000 2.007 151 L HA -0.176 4.164 4.340 0.000 0.000 0.205 151 L C 2.601 179.473 176.870 0.003 0.000 1.073 151 L CA 2.030 56.871 54.840 0.003 0.000 0.744 151 L CB -0.702 41.360 42.059 0.005 0.000 0.898 151 L HN 0.261 nan 8.230 nan 0.000 0.435 152 K N 0.739 121.141 120.400 0.003 0.000 2.189 152 K HA -0.232 4.088 4.320 0.000 0.000 0.207 152 K C 1.356 177.957 176.600 0.002 0.000 1.046 152 K CA 1.575 57.863 56.287 0.003 0.000 0.928 152 K CB -0.134 32.368 32.500 0.003 0.000 0.720 152 K HN 0.323 nan 8.250 nan 0.000 0.458 153 A N 1.232 124.053 122.820 0.001 0.000 2.426 153 A HA 0.257 4.577 4.320 0.000 0.000 0.247 153 A C 0.051 177.635 177.584 0.000 0.000 1.389 153 A CA -0.056 51.981 52.037 0.001 0.000 1.129 153 A CB -0.830 18.170 19.000 0.001 0.000 0.928 153 A HN 0.386 nan 8.150 nan 0.000 0.557 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494