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 2v68_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.107 0.000 1.140 2 M CA 0.000 55.345 55.300 0.075 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.613 121.586 119.914 0.098 0.000 2.370 3 V HA 0.362 4.483 4.120 0.000 0.000 0.283 3 V C -0.418 175.774 176.094 0.163 0.000 1.023 3 V CA -0.564 61.809 62.300 0.122 0.000 0.857 3 V CB 1.951 33.815 31.823 0.069 0.000 0.985 3 V HN 0.858 nan 8.190 nan 0.000 0.443 4 W N 4.188 125.498 121.300 0.018 0.000 2.381 4 W HA 0.109 4.769 4.660 0.000 0.000 0.321 4 W C 0.521 177.048 176.519 0.013 0.000 1.407 4 W CA 0.254 57.612 57.345 0.022 0.000 1.274 4 W CB 1.110 30.593 29.460 0.038 0.000 1.310 4 W HN 0.590 nan 8.180 nan 0.000 0.551 5 T N 7.999 122.364 114.554 -0.315 0.000 2.851 5 T HA 0.137 4.487 4.350 0.000 0.000 0.298 5 T C -0.938 173.689 174.700 -0.123 0.000 0.977 5 T CA -1.420 60.565 62.100 -0.191 0.000 1.126 5 T CB 1.287 70.020 68.868 -0.226 0.000 0.916 5 T HN 0.372 nan 8.240 nan 0.000 0.529 6 P HA 0.127 nan 4.420 nan 0.000 0.245 6 P C -0.106 177.179 177.300 -0.025 0.000 1.206 6 P CA 0.098 63.207 63.100 0.015 0.000 0.781 6 P CB 0.201 31.921 31.700 0.033 0.000 0.994 7 V N 1.383 121.263 119.914 -0.057 0.000 2.407 7 V HA 0.196 4.316 4.120 0.000 0.000 0.278 7 V C 0.453 176.501 176.094 -0.076 0.000 1.037 7 V CA -0.617 61.648 62.300 -0.058 0.000 0.900 7 V CB -0.328 31.462 31.823 -0.055 0.000 0.983 7 V HN 0.158 nan 8.190 nan 0.000 0.459 8 N N 3.685 122.351 118.700 -0.057 0.000 2.714 8 N HA -0.242 4.498 4.740 0.000 0.000 0.252 8 N C 0.357 175.834 175.510 -0.055 0.000 1.014 8 N CA 0.885 53.907 53.050 -0.048 0.000 0.735 8 N CB -0.817 37.633 38.487 -0.062 0.000 0.924 8 N HN 0.874 nan 8.380 nan 0.000 0.540 9 N N 0.138 118.809 118.700 -0.048 0.000 2.497 9 N HA 0.025 4.765 4.740 0.000 0.000 0.284 9 N C -0.791 174.729 175.510 0.018 0.000 1.459 9 N CA -0.440 52.579 53.050 -0.053 0.000 0.899 9 N CB 0.314 38.707 38.487 -0.157 0.000 1.316 9 N HN 0.087 nan 8.380 nan 0.000 0.500 10 K N 1.063 121.489 120.400 0.043 0.000 2.448 10 K HA 0.079 4.399 4.320 0.000 0.000 0.278 10 K C 0.392 177.095 176.600 0.171 0.000 1.009 10 K CA 0.358 56.660 56.287 0.026 0.000 0.995 10 K CB 0.847 33.287 32.500 -0.100 0.000 0.917 10 K HN 0.273 nan 8.250 nan 0.000 0.481 11 M N 1.369 121.057 119.600 0.147 0.000 2.849 11 M HA 0.379 4.859 4.480 0.000 0.000 0.299 11 M C 0.015 176.459 176.300 0.241 0.000 1.223 11 M CA -0.552 54.871 55.300 0.206 0.000 0.856 11 M CB 0.416 33.126 32.600 0.182 0.000 1.680 11 M HN 0.468 nan 8.290 nan 0.000 0.506 12 F N 0.552 120.615 119.950 0.188 0.000 2.556 12 F HA 0.203 4.730 4.527 0.000 0.000 0.384 12 F C 0.330 176.177 175.800 0.079 0.000 1.493 12 F CA -0.017 58.063 58.000 0.133 0.000 1.119 12 F CB 0.462 39.535 39.000 0.120 0.000 1.280 12 F HN 0.538 nan 8.300 nan 0.000 0.525 13 E N -0.948 119.347 120.200 0.158 0.000 3.295 13 E HA -0.249 4.101 4.350 0.000 0.000 0.276 13 E C 0.012 176.675 176.600 0.104 0.000 1.444 13 E CA 1.232 57.680 56.400 0.080 0.000 1.960 13 E CB -1.077 28.608 29.700 -0.026 0.000 1.995 13 E HN 0.181 nan 8.360 nan 0.000 0.507 14 T N 1.161 115.695 114.554 -0.033 0.000 2.831 14 T HA 0.220 4.570 4.350 0.000 0.000 0.291 14 T C 0.976 175.614 174.700 -0.104 0.000 0.981 14 T CA 1.284 63.252 62.100 -0.220 0.000 1.174 14 T CB -0.601 67.972 68.868 -0.492 0.000 0.929 14 T HN 0.449 nan 8.240 nan 0.000 0.532 15 F N -0.032 119.992 119.950 0.124 0.000 2.397 15 F HA -0.320 4.207 4.527 0.000 0.000 0.438 15 F C 2.052 177.942 175.800 0.151 0.000 0.555 15 F CA 0.431 58.483 58.000 0.087 0.000 1.561 15 F CB -2.033 36.946 39.000 -0.035 0.000 2.188 15 F HN 0.662 nan 8.300 nan 0.000 0.267 16 S N -0.622 115.306 115.700 0.379 0.000 2.507 16 S HA -0.108 4.362 4.470 0.000 0.000 0.235 16 S C 0.931 175.662 174.600 0.218 0.000 0.988 16 S CA 1.139 59.519 58.200 0.300 0.000 0.944 16 S CB -0.429 62.955 63.200 0.308 0.000 0.762 16 S HN 0.531 nan 8.310 nan 0.000 0.526 17 Y N 1.440 121.864 120.300 0.207 0.000 2.466 17 Y HA 0.480 5.030 4.550 0.000 0.000 0.272 17 Y C 0.850 176.852 175.900 0.169 0.000 1.169 17 Y CA -0.573 57.649 58.100 0.203 0.000 1.285 17 Y CB -0.092 38.468 38.460 0.166 0.000 1.078 17 Y HN 0.226 nan 8.280 nan 0.000 0.523 18 L N 0.490 121.865 121.223 0.254 0.000 2.387 18 L HA 0.391 4.731 4.340 0.000 0.000 0.266 18 L C -2.018 174.910 176.870 0.097 0.000 1.059 18 L CA -2.318 52.608 54.840 0.143 0.000 0.801 18 L CB 0.347 42.449 42.059 0.071 0.000 1.223 18 L HN -0.161 nan 8.230 nan 0.000 0.456 19 P HA 0.074 nan 4.420 nan 0.000 0.267 19 P C -2.459 174.856 177.300 0.024 0.000 1.201 19 P CA -0.659 62.465 63.100 0.040 0.000 0.775 19 P CB -0.368 31.343 31.700 0.018 0.000 0.854 20 P HA 0.003 nan 4.420 nan 0.000 0.264 20 P C -0.307 176.986 177.300 -0.012 0.000 1.183 20 P CA 0.437 63.552 63.100 0.025 0.000 0.763 20 P CB 0.217 31.938 31.700 0.035 0.000 0.807 21 L N 2.679 123.884 121.223 -0.029 0.000 2.455 21 L HA 0.112 4.452 4.340 0.000 0.000 0.272 21 L C 1.423 178.270 176.870 -0.038 0.000 1.174 21 L CA -0.138 54.656 54.840 -0.077 0.000 0.869 21 L CB -0.045 41.937 42.059 -0.129 0.000 1.130 21 L HN 0.478 nan 8.230 nan 0.000 0.474 22 T N -1.863 112.662 114.554 -0.050 0.000 2.766 22 T HA 0.048 4.398 4.350 0.000 0.000 0.295 22 T C 0.846 175.535 174.700 -0.019 0.000 1.024 22 T CA -0.807 61.275 62.100 -0.029 0.000 1.018 22 T CB 1.086 69.934 68.868 -0.033 0.000 1.002 22 T HN 0.489 nan 8.240 nan 0.000 0.532 23 D N -0.025 120.371 120.400 -0.007 0.000 2.149 23 D HA -0.120 4.520 4.640 0.000 0.000 0.198 23 D C 1.827 178.128 176.300 0.002 0.000 0.990 23 D CA 1.420 55.423 54.000 0.005 0.000 0.839 23 D CB -0.207 40.595 40.800 0.003 0.000 0.948 23 D HN 0.889 nan 8.370 nan 0.000 0.460 24 E N 0.242 120.434 120.200 -0.012 0.000 2.150 24 E HA -0.164 4.186 4.350 0.000 0.000 0.193 24 E C 1.859 178.438 176.600 -0.034 0.000 0.985 24 E CA 0.705 57.095 56.400 -0.018 0.000 0.814 24 E CB 0.159 29.846 29.700 -0.023 0.000 0.752 24 E HN 0.315 nan 8.360 nan 0.000 0.466 25 Q N -0.008 119.756 119.800 -0.061 0.000 2.137 25 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 25 Q C 2.274 178.204 176.000 -0.117 0.000 0.960 25 Q CA 1.038 56.770 55.803 -0.119 0.000 0.847 25 Q CB 0.086 28.723 28.738 -0.168 0.000 0.915 25 Q HN 0.371 nan 8.270 nan 0.000 0.448 26 I N 0.694 121.240 120.570 -0.041 0.000 2.226 26 I HA -0.279 3.891 4.170 0.000 0.000 0.245 26 I C 2.415 178.602 176.117 0.117 0.000 1.100 26 I CA 1.010 62.359 61.300 0.083 0.000 1.374 26 I CB -0.372 37.727 38.000 0.166 0.000 1.057 26 I HN 0.151 nan 8.210 nan 0.000 0.413 27 A N 0.750 123.610 122.820 0.065 0.000 1.908 27 A HA -0.197 4.123 4.320 0.000 0.000 0.218 27 A C 2.542 180.165 177.584 0.065 0.000 1.181 27 A CA 1.933 54.009 52.037 0.065 0.000 0.627 27 A CB -0.868 18.154 19.000 0.037 0.000 0.818 27 A HN 0.441 nan 8.150 nan 0.000 0.445 28 A N -1.178 121.660 122.820 0.029 0.000 1.933 28 A HA -0.182 4.138 4.320 0.000 0.000 0.218 28 A C 2.114 179.745 177.584 0.078 0.000 1.175 28 A CA 1.674 53.726 52.037 0.025 0.000 0.628 28 A CB -0.427 18.551 19.000 -0.037 0.000 0.814 28 A HN 0.507 nan 8.150 nan 0.000 0.444 29 Q N -0.312 119.538 119.800 0.083 0.000 2.119 29 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 29 Q C 2.328 178.524 176.000 0.328 0.000 0.972 29 Q CA 1.519 57.448 55.803 0.210 0.000 0.847 29 Q CB -0.819 28.028 28.738 0.183 0.000 0.903 29 Q HN 0.492 nan 8.270 nan 0.000 0.433 30 V N 1.919 121.987 119.914 0.257 0.000 2.343 30 V HA -0.226 3.894 4.120 0.000 0.000 0.247 30 V C 1.691 177.882 176.094 0.161 0.000 1.051 30 V CA 1.909 64.331 62.300 0.203 0.000 1.036 30 V CB -0.539 31.372 31.823 0.146 0.000 0.654 30 V HN 0.229 nan 8.190 nan 0.000 0.451 31 D N -1.048 119.437 120.400 0.141 0.000 2.182 31 D HA -0.199 4.441 4.640 0.000 0.000 0.201 31 D C 1.908 178.287 176.300 0.133 0.000 0.986 31 D CA 1.347 55.412 54.000 0.107 0.000 0.847 31 D CB -0.235 40.617 40.800 0.087 0.000 0.942 31 D HN 0.573 nan 8.370 nan 0.000 0.467 32 Y N 1.234 121.570 120.300 0.060 0.000 2.200 32 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 32 Y C 2.146 178.073 175.900 0.045 0.000 1.137 32 Y CA 0.891 59.025 58.100 0.057 0.000 1.163 32 Y CB -0.336 38.204 38.460 0.134 0.000 0.988 32 Y HN -0.094 nan 8.280 nan 0.000 0.518 33 I N -1.218 119.450 120.570 0.163 0.000 2.127 33 I HA -0.349 3.821 4.170 0.000 0.000 0.241 33 I C 2.234 178.305 176.117 -0.077 0.000 1.075 33 I CA 1.578 62.965 61.300 0.146 0.000 1.334 33 I CB -0.728 37.411 38.000 0.232 0.000 1.040 33 I HN 0.032 nan 8.210 nan 0.000 0.405 34 V N 1.025 120.919 119.914 -0.034 0.000 2.295 34 V HA -0.281 3.839 4.120 0.000 0.000 0.246 34 V C 2.720 178.722 176.094 -0.154 0.000 1.049 34 V CA 1.932 64.195 62.300 -0.061 0.000 1.024 34 V CB -1.069 30.750 31.823 -0.007 0.000 0.648 34 V HN 0.514 nan 8.190 nan 0.000 0.447 35 A N 0.061 122.775 122.820 -0.177 0.000 1.978 35 A HA -0.229 4.091 4.320 0.000 0.000 0.220 35 A C 1.948 179.300 177.584 -0.386 0.000 1.170 35 A CA 1.992 53.899 52.037 -0.217 0.000 0.636 35 A CB -0.549 18.360 19.000 -0.151 0.000 0.810 35 A HN 0.633 nan 8.150 nan 0.000 0.448 36 N N -1.146 117.146 118.700 -0.680 0.000 2.280 36 N HA 0.123 4.863 4.740 0.000 0.000 0.192 36 N C 1.035 176.004 175.510 -0.901 0.000 1.109 36 N CA 0.818 53.225 53.050 -1.072 0.000 0.855 36 N CB 0.388 37.518 38.487 -2.261 0.000 0.974 36 N HN 0.600 nan 8.380 nan 0.000 0.482 37 G N 0.797 109.306 108.800 -0.486 0.000 2.179 37 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 37 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 37 G C -0.144 174.726 174.900 -0.051 0.000 1.010 37 G CA -0.087 44.883 45.100 -0.217 0.000 0.736 37 G HN 0.230 nan 8.290 nan 0.000 0.513 38 W N -0.515 120.776 121.300 -0.016 0.000 2.183 38 W HA 0.656 5.316 4.660 0.000 0.000 0.348 38 W C 0.797 177.332 176.519 0.027 0.000 1.257 38 W CA -1.522 55.828 57.345 0.008 0.000 1.324 38 W CB 0.160 29.603 29.460 -0.028 0.000 1.144 38 W HN 0.052 nan 8.180 nan 0.000 0.622 39 I N 4.078 124.831 120.570 0.304 0.000 2.297 39 I HA 0.143 4.313 4.170 0.000 0.000 0.291 39 I C -1.959 174.203 176.117 0.074 0.000 1.033 39 I CA -1.886 59.516 61.300 0.169 0.000 1.253 39 I CB 0.574 38.690 38.000 0.193 0.000 1.396 39 I HN -0.179 nan 8.210 nan 0.000 0.476 40 P HA 0.185 nan 4.420 nan 0.000 0.274 40 P C -0.767 176.512 177.300 -0.035 0.000 1.231 40 P CA -0.411 62.681 63.100 -0.014 0.000 0.790 40 P CB 1.019 32.734 31.700 0.024 0.000 0.951 41 C N 2.906 122.169 119.300 -0.061 0.000 3.171 41 C HA 0.563 5.023 4.460 0.000 0.000 0.336 41 C C -1.447 173.559 174.990 0.025 0.000 1.198 41 C CA -0.486 58.546 59.018 0.024 0.000 1.319 41 C CB 0.280 28.092 27.740 0.120 0.000 1.682 41 C HN 0.451 nan 8.230 nan 0.000 0.497 42 L N 3.640 124.956 121.223 0.155 0.000 2.334 42 L HA 0.718 5.058 4.340 0.000 0.000 0.273 42 L C -0.192 176.854 176.870 0.293 0.000 1.013 42 L CA -0.168 54.776 54.840 0.172 0.000 0.816 42 L CB 1.681 43.842 42.059 0.170 0.000 1.278 42 L HN 0.660 nan 8.230 nan 0.000 0.431 43 E N 2.166 122.534 120.200 0.280 0.000 2.367 43 E HA 0.622 4.972 4.350 0.000 0.000 0.273 43 E C -1.624 175.309 176.600 0.556 0.000 0.903 43 E CA -0.662 55.953 56.400 0.359 0.000 0.764 43 E CB 2.975 32.827 29.700 0.254 0.000 1.252 43 E HN 0.380 nan 8.360 nan 0.000 0.446 44 F N -0.605 119.535 119.950 0.316 0.000 2.645 44 F HA 0.905 5.432 4.527 0.000 0.000 0.310 44 F C -1.478 174.138 175.800 -0.307 0.000 1.102 44 F CA -1.026 57.003 58.000 0.047 0.000 0.952 44 F CB 1.471 40.390 39.000 -0.135 0.000 1.326 44 F HN 0.505 nan 8.300 nan 0.000 0.456 45 A N 1.538 123.995 122.820 -0.606 0.000 2.547 45 A HA 0.581 4.901 4.320 0.000 0.000 0.297 45 A C -0.979 176.386 177.584 -0.365 0.000 1.056 45 A CA -0.758 50.813 52.037 -0.776 0.000 0.688 45 A CB 1.303 19.320 19.000 -1.638 0.000 1.282 45 A HN 1.030 nan 8.150 nan 0.000 0.400 46 E N 1.494 121.577 120.200 -0.195 0.000 2.408 46 E HA 0.448 4.798 4.350 0.000 0.000 0.259 46 E C 1.109 177.707 176.600 -0.003 0.000 1.110 46 E CA -0.056 56.321 56.400 -0.038 0.000 0.929 46 E CB 0.863 30.566 29.700 0.004 0.000 0.971 46 E HN 0.861 nan 8.360 nan 0.000 0.438 47 A N 2.550 125.445 122.820 0.125 0.000 1.948 47 A HA -0.246 4.074 4.320 0.000 0.000 0.220 47 A C 1.581 179.236 177.584 0.118 0.000 1.177 47 A CA 1.987 54.177 52.037 0.254 0.000 0.636 47 A CB -0.646 18.516 19.000 0.269 0.000 0.815 47 A HN 0.741 nan 8.150 nan 0.000 0.449 48 D N -0.616 119.824 120.400 0.068 0.000 2.348 48 D HA -0.024 4.616 4.640 0.000 0.000 0.216 48 D C 1.030 177.337 176.300 0.012 0.000 0.970 48 D CA 0.784 54.816 54.000 0.055 0.000 0.889 48 D CB 0.066 40.894 40.800 0.046 0.000 0.912 48 D HN 0.337 nan 8.370 nan 0.000 0.524 49 K N -0.191 120.169 120.400 -0.067 0.000 2.455 49 K HA 0.348 4.668 4.320 0.000 0.000 0.206 49 K C 0.990 177.458 176.600 -0.219 0.000 1.027 49 K CA -0.124 56.094 56.287 -0.115 0.000 1.113 49 K CB 1.468 33.875 32.500 -0.156 0.000 0.850 49 K HN -0.048 nan 8.250 nan 0.000 0.503 50 A N 0.063 122.731 122.820 -0.253 0.000 1.911 50 A HA 0.110 4.430 4.320 0.000 0.000 0.212 50 A C 0.376 177.794 177.584 -0.277 0.000 1.189 50 A CA 0.693 52.479 52.037 -0.417 0.000 0.639 50 A CB -0.022 18.443 19.000 -0.893 0.000 0.839 50 A HN 0.175 nan 8.150 nan 0.000 0.449 51 Y N -1.350 118.922 120.300 -0.047 0.000 2.387 51 Y HA 0.464 5.014 4.550 0.000 0.000 0.330 51 Y C 0.534 176.406 175.900 -0.047 0.000 1.133 51 Y CA -0.955 57.082 58.100 -0.105 0.000 1.152 51 Y CB 1.261 39.637 38.460 -0.140 0.000 1.215 51 Y HN -0.091 nan 8.280 nan 0.000 0.466 52 V N 3.638 123.598 119.914 0.077 0.000 2.644 52 V HA 0.037 4.157 4.120 0.000 0.000 0.305 52 V C 0.141 176.274 176.094 0.064 0.000 1.053 52 V CA 0.869 63.179 62.300 0.016 0.000 1.186 52 V CB 0.032 31.765 31.823 -0.151 0.000 0.895 52 V HN 0.935 nan 8.190 nan 0.000 0.490 53 S N 4.349 120.111 115.700 0.103 0.000 2.794 53 S HA 0.564 5.034 4.470 0.000 0.000 0.299 53 S C -0.159 174.537 174.600 0.159 0.000 1.179 53 S CA -0.864 57.404 58.200 0.114 0.000 0.838 53 S CB 1.914 65.168 63.200 0.089 0.000 1.206 53 S HN 0.582 nan 8.310 nan 0.000 0.523 54 N N 0.505 119.278 118.700 0.122 0.000 2.170 54 N HA 0.089 4.829 4.740 0.000 0.000 0.222 54 N C 1.175 176.703 175.510 0.030 0.000 1.218 54 N CA 0.220 53.337 53.050 0.111 0.000 0.889 54 N CB 0.344 38.883 38.487 0.087 0.000 1.083 54 N HN 0.814 nan 8.380 nan 0.000 0.520 55 E N 0.776 120.996 120.200 0.033 0.000 2.160 55 E HA -0.089 4.262 4.350 0.000 0.000 0.195 55 E C 0.866 177.408 176.600 -0.097 0.000 0.991 55 E CA 1.130 57.519 56.400 -0.018 0.000 0.810 55 E CB -0.270 29.436 29.700 0.009 0.000 0.742 55 E HN -0.034 nan 8.360 nan 0.000 0.466 56 S N 1.148 116.788 115.700 -0.101 0.000 2.453 56 S HA 0.091 4.561 4.470 0.000 0.000 0.231 56 S C 1.993 176.101 174.600 -0.819 0.000 1.005 56 S CA 0.733 58.766 58.200 -0.279 0.000 0.949 56 S CB -0.137 63.010 63.200 -0.087 0.000 0.774 56 S HN 0.540 nan 8.310 nan 0.000 0.510 57 A N 1.271 123.576 122.820 -0.859 0.000 2.178 57 A HA 0.063 4.383 4.320 0.000 0.000 0.218 57 A C 1.855 179.090 177.584 -0.582 0.000 1.157 57 A CA 0.535 51.876 52.037 -1.161 0.000 0.689 57 A CB -0.678 18.029 19.000 -0.490 0.000 0.787 57 A HN 0.537 nan 8.150 nan 0.000 0.465 58 I N -0.782 119.574 120.570 -0.356 0.000 2.530 58 I HA -0.250 3.920 4.170 0.000 0.000 0.257 58 I C 2.145 178.177 176.117 -0.141 0.000 1.179 58 I CA 1.170 62.361 61.300 -0.182 0.000 1.440 58 I CB -0.039 37.892 38.000 -0.115 0.000 1.087 58 I HN 0.328 nan 8.210 nan 0.000 0.440 59 R N -0.494 119.881 120.500 -0.209 0.000 2.297 59 R HA 0.151 4.491 4.340 0.000 0.000 0.197 59 R C 0.234 176.642 176.300 0.179 0.000 0.943 59 R CA -0.030 56.056 56.100 -0.025 0.000 1.038 59 R CB 0.073 30.375 30.300 0.002 0.000 0.957 59 R HN 0.238 nan 8.270 nan 0.000 0.484 60 F N -0.204 119.688 119.950 -0.096 0.000 2.377 60 F HA 0.309 4.836 4.527 0.000 0.000 0.328 60 F C 1.679 177.437 175.800 -0.070 0.000 1.094 60 F CA -1.263 56.673 58.000 -0.106 0.000 1.093 60 F CB 0.963 39.876 39.000 -0.145 0.000 1.214 60 F HN -0.002 nan 8.300 nan 0.000 0.518 61 G N 0.159 109.028 108.800 0.116 0.000 2.679 61 G HA2 0.024 3.984 3.960 0.000 0.000 0.202 61 G HA3 0.024 3.984 3.960 0.000 0.000 0.202 61 G C -0.184 174.749 174.900 0.056 0.000 1.566 61 G CA -0.500 44.629 45.100 0.048 0.000 1.074 61 G HN 0.523 nan 8.290 nan 0.000 0.564 62 S N 0.603 116.311 115.700 0.015 0.000 3.697 62 S HA 0.264 4.734 4.470 0.000 0.000 0.207 62 S C 0.649 175.242 174.600 -0.012 0.000 1.459 62 S CA -0.147 58.062 58.200 0.015 0.000 1.122 62 S CB 0.033 63.237 63.200 0.006 0.000 1.311 62 S HN 0.867 nan 8.310 nan 0.000 0.487 63 V N -1.221 118.673 119.914 -0.032 0.000 2.991 63 V HA 0.295 4.415 4.120 0.000 0.000 0.355 63 V C 1.220 177.251 176.094 -0.104 0.000 1.384 63 V CA -0.030 62.193 62.300 -0.128 0.000 1.171 63 V CB -0.259 31.399 31.823 -0.274 0.000 1.190 63 V HN 0.539 nan 8.190 nan 0.000 0.540 64 S N -1.145 114.598 115.700 0.072 0.000 2.562 64 S HA 0.065 4.535 4.470 0.000 0.000 0.221 64 S C 0.879 175.503 174.600 0.040 0.000 0.975 64 S CA 0.221 58.527 58.200 0.177 0.000 0.918 64 S CB -0.904 62.422 63.200 0.211 0.000 0.772 64 S HN 0.618 nan 8.310 nan 0.000 0.531 65 C N 2.510 121.808 119.300 -0.003 0.000 2.517 65 C HA 0.184 4.645 4.460 0.000 0.000 0.403 65 C C 1.489 176.441 174.990 -0.062 0.000 1.467 65 C CA -0.053 58.947 59.018 -0.029 0.000 1.542 65 C CB -1.965 25.767 27.740 -0.012 0.000 2.482 65 C HN 0.819 nan 8.230 nan 0.000 0.610 66 L N 1.882 123.018 121.223 -0.144 0.000 4.179 66 L HA -0.241 4.099 4.340 0.000 0.000 0.418 66 L C -0.015 176.703 176.870 -0.253 0.000 1.168 66 L CA 0.453 55.194 54.840 -0.164 0.000 0.972 66 L CB -1.643 40.418 42.059 0.003 0.000 2.005 66 L HN 0.832 nan 8.230 nan 0.000 0.935 67 Y N 0.233 120.249 120.300 -0.472 0.000 2.328 67 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 67 Y C -0.199 175.314 175.900 -0.645 0.000 1.008 67 Y CA -0.471 57.439 58.100 -0.317 0.000 1.129 67 Y CB 0.736 39.212 38.460 0.027 0.000 1.185 67 Y HN 0.009 nan 8.280 nan 0.000 0.476 68 Y N 3.409 123.355 120.300 -0.590 0.000 2.504 68 Y HA 0.281 4.831 4.550 0.000 0.000 0.344 68 Y C -0.427 175.146 175.900 -0.545 0.000 1.023 68 Y CA -1.510 56.372 58.100 -0.363 0.000 1.020 68 Y CB 1.268 39.625 38.460 -0.171 0.000 1.282 68 Y HN 0.540 nan 8.280 nan 0.000 0.454 69 D N 2.235 122.593 120.400 -0.069 0.000 2.344 69 D HA 0.106 4.746 4.640 0.000 0.000 0.244 69 D C -0.035 176.289 176.300 0.040 0.000 1.134 69 D CA 0.425 54.427 54.000 0.003 0.000 0.930 69 D CB 0.666 41.537 40.800 0.119 0.000 1.175 69 D HN 0.706 nan 8.370 nan 0.000 0.437 70 N N 0.393 119.137 118.700 0.074 0.000 2.925 70 N HA -0.180 4.560 4.740 0.000 0.000 0.244 70 N C 0.926 176.527 175.510 0.153 0.000 1.000 70 N CA 0.550 53.680 53.050 0.134 0.000 0.895 70 N CB -0.882 37.673 38.487 0.114 0.000 1.119 70 N HN 0.470 nan 8.380 nan 0.000 0.569 71 R N -0.542 119.958 120.500 0.001 0.000 2.062 71 R HA 0.018 4.358 4.340 0.000 0.000 0.229 71 R C 0.130 176.365 176.300 -0.109 0.000 1.128 71 R CA 0.926 56.944 56.100 -0.138 0.000 0.960 71 R CB -0.109 30.020 30.300 -0.284 0.000 0.855 71 R HN 0.182 nan 8.270 nan 0.000 0.432 72 Y N -0.125 120.216 120.300 0.069 0.000 2.526 72 Y HA -0.098 4.452 4.550 0.000 0.000 0.330 72 Y C 0.373 176.449 175.900 0.294 0.000 1.156 72 Y CA -0.165 57.997 58.100 0.104 0.000 1.419 72 Y CB 0.176 38.674 38.460 0.064 0.000 1.250 72 Y HN 0.018 nan 8.280 nan 0.000 0.540 73 W N 0.379 121.732 121.300 0.088 0.000 2.941 73 W HA 0.483 5.143 4.660 0.000 0.000 0.352 73 W C -0.407 176.018 176.519 -0.157 0.000 1.368 73 W CA -1.362 55.944 57.345 -0.065 0.000 1.232 73 W CB 0.348 29.757 29.460 -0.084 0.000 1.586 73 W HN 0.133 nan 8.180 nan 0.000 0.649 74 T N 2.378 116.813 114.554 -0.198 0.000 2.806 74 T HA 0.301 4.651 4.350 0.000 0.000 0.290 74 T C 0.047 174.532 174.700 -0.358 0.000 0.966 74 T CA -0.553 61.267 62.100 -0.466 0.000 1.060 74 T CB 0.501 68.792 68.868 -0.962 0.000 0.927 74 T HN 0.225 nan 8.240 nan 0.000 0.485 75 M N 4.533 124.089 119.600 -0.074 0.000 2.217 75 M HA 0.141 4.621 4.480 0.000 0.000 0.352 75 M C -0.277 176.217 176.300 0.324 0.000 1.376 75 M CA -0.408 54.969 55.300 0.128 0.000 1.107 75 M CB 0.384 33.044 32.600 0.100 0.000 1.723 75 M HN 0.703 nan 8.290 nan 0.000 0.461 76 W N 9.031 130.528 121.300 0.327 0.000 2.485 76 W HA 0.149 4.809 4.660 0.000 0.000 0.315 76 W C -0.060 176.576 176.519 0.195 0.000 1.304 76 W CA -0.085 57.477 57.345 0.361 0.000 1.345 76 W CB 0.351 29.985 29.460 0.290 0.000 1.368 76 W HN 0.909 nan 8.180 nan 0.000 0.497 77 K N 1.794 121.983 120.400 -0.352 0.000 1.751 77 K HA -0.303 4.017 4.320 0.000 0.000 0.134 77 K C -0.302 176.259 176.600 -0.065 0.000 1.167 77 K CA 1.467 57.569 56.287 -0.308 0.000 0.330 77 K CB -1.373 30.864 32.500 -0.437 0.000 0.663 77 K HN 0.525 nan 8.250 nan 0.000 0.817 78 L N 1.164 122.373 121.223 -0.023 0.000 2.309 78 L HA 0.492 4.832 4.340 0.000 0.000 0.261 78 L C -2.423 174.431 176.870 -0.026 0.000 1.021 78 L CA -2.302 52.555 54.840 0.028 0.000 0.823 78 L CB 1.877 43.988 42.059 0.087 0.000 1.366 78 L HN 0.325 nan 8.230 nan 0.000 0.423 79 P HA 0.116 nan 4.420 nan 0.000 0.268 79 P C -0.697 176.237 177.300 -0.610 0.000 1.205 79 P CA 0.173 63.046 63.100 -0.378 0.000 0.771 79 P CB 0.344 31.667 31.700 -0.628 0.000 0.858 80 M N 3.067 122.478 119.600 -0.315 0.000 3.422 80 M HA 0.212 4.692 4.480 0.000 0.000 0.248 80 M C -0.492 175.740 176.300 -0.113 0.000 1.433 80 M CA -0.158 55.059 55.300 -0.139 0.000 1.592 80 M CB -0.830 31.764 32.600 -0.011 0.000 1.078 80 M HN 0.177 nan 8.290 nan 0.000 0.578 81 F N 1.110 121.117 119.950 0.095 0.000 2.578 81 F HA 0.302 4.829 4.527 0.000 0.000 0.381 81 F C 1.577 177.416 175.800 0.065 0.000 1.069 81 F CA 0.792 58.841 58.000 0.082 0.000 1.231 81 F CB 0.043 39.080 39.000 0.061 0.000 1.086 81 F HN 0.803 nan 8.300 nan 0.000 0.564 82 G N 1.320 110.261 108.800 0.236 0.000 2.162 82 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 82 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 82 G C 0.157 175.117 174.900 0.099 0.000 0.976 82 G CA -0.234 44.952 45.100 0.143 0.000 0.655 82 G HN 0.918 nan 8.290 nan 0.000 0.533 83 C N 0.718 120.073 119.300 0.092 0.000 2.629 83 C HA 0.694 5.154 4.460 0.000 0.000 0.410 83 C C 1.646 176.667 174.990 0.051 0.000 1.339 83 C CA 0.110 59.167 59.018 0.065 0.000 1.810 83 C CB -0.203 27.572 27.740 0.058 0.000 2.549 83 C HN 0.522 nan 8.230 nan 0.000 0.589 84 R N 1.943 122.467 120.500 0.039 0.000 2.549 84 R HA 0.197 4.537 4.340 0.000 0.000 0.344 84 R C -0.801 175.513 176.300 0.023 0.000 0.979 84 R CA -0.214 55.900 56.100 0.024 0.000 1.140 84 R CB 0.252 30.562 30.300 0.017 0.000 1.377 84 R HN 0.663 nan 8.270 nan 0.000 0.541 85 D N 1.406 121.825 120.400 0.032 0.000 2.441 85 D HA 0.171 4.811 4.640 0.000 0.000 0.231 85 D C -1.596 174.727 176.300 0.038 0.000 1.073 85 D CA -2.528 51.491 54.000 0.032 0.000 0.850 85 D CB 1.754 42.574 40.800 0.033 0.000 1.062 85 D HN -0.150 nan 8.370 nan 0.000 0.524 86 P HA -0.160 nan 4.420 nan 0.000 0.218 86 P C 1.587 178.913 177.300 0.045 0.000 1.148 86 P CA 0.792 63.920 63.100 0.046 0.000 0.822 86 P CB 0.218 31.946 31.700 0.047 0.000 0.784 87 M N -0.420 119.203 119.600 0.037 0.000 2.213 87 M HA -0.129 4.351 4.480 0.000 0.000 0.263 87 M C 2.334 178.657 176.300 0.038 0.000 1.062 87 M CA 1.458 56.779 55.300 0.034 0.000 1.105 87 M CB -1.696 30.921 32.600 0.028 0.000 1.385 87 M HN 0.085 nan 8.290 nan 0.000 0.417 88 Q N -0.023 119.803 119.800 0.043 0.000 2.124 88 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 88 Q C 2.027 178.063 176.000 0.059 0.000 0.977 88 Q CA 1.472 57.306 55.803 0.052 0.000 0.850 88 Q CB 0.187 28.957 28.738 0.053 0.000 0.901 88 Q HN 0.356 nan 8.270 nan 0.000 0.429 89 V N 0.710 120.657 119.914 0.055 0.000 2.307 89 V HA -0.261 3.859 4.120 0.000 0.000 0.245 89 V C 2.231 178.349 176.094 0.040 0.000 1.045 89 V CA 1.411 63.743 62.300 0.054 0.000 1.024 89 V CB -0.522 31.334 31.823 0.055 0.000 0.651 89 V HN 0.373 nan 8.190 nan 0.000 0.449 90 L N -0.509 120.737 121.223 0.038 0.000 2.083 90 L HA -0.174 4.166 4.340 0.000 0.000 0.209 90 L C 2.798 179.674 176.870 0.011 0.000 1.083 90 L CA 1.620 56.474 54.840 0.024 0.000 0.752 90 L CB -0.630 41.446 42.059 0.029 0.000 0.899 90 L HN 0.231 nan 8.230 nan 0.000 0.433 91 R N -0.336 120.179 120.500 0.025 0.000 2.096 91 R HA -0.129 4.211 4.340 0.000 0.000 0.235 91 R C 2.233 178.553 176.300 0.033 0.000 1.127 91 R CA 0.954 57.070 56.100 0.028 0.000 0.968 91 R CB -0.148 30.178 30.300 0.043 0.000 0.861 91 R HN 0.315 nan 8.270 nan 0.000 0.440 92 E N 0.771 121.007 120.200 0.059 0.000 2.106 92 E HA -0.120 4.230 4.350 0.000 0.000 0.192 92 E C 2.035 178.571 176.600 -0.107 0.000 0.984 92 E CA 0.849 57.302 56.400 0.088 0.000 0.806 92 E CB -0.144 29.674 29.700 0.197 0.000 0.750 92 E HN 0.358 nan 8.360 nan 0.000 0.458 93 I N 0.516 121.029 120.570 -0.094 0.000 2.118 93 I HA -0.290 3.880 4.170 0.000 0.000 0.241 93 I C 2.394 178.396 176.117 -0.191 0.000 1.070 93 I CA 0.980 62.187 61.300 -0.155 0.000 1.327 93 I CB -0.484 37.467 38.000 -0.082 0.000 1.034 93 I HN -0.057 nan 8.210 nan 0.000 0.405 94 V N 1.118 120.961 119.914 -0.119 0.000 2.287 94 V HA -0.346 3.774 4.120 0.000 0.000 0.248 94 V C 2.721 178.720 176.094 -0.159 0.000 1.053 94 V CA 2.142 64.374 62.300 -0.112 0.000 1.027 94 V CB -1.182 30.607 31.823 -0.056 0.000 0.646 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 A N -1.100 121.633 122.820 -0.145 0.000 1.902 95 A HA -0.288 4.032 4.320 0.000 0.000 0.217 95 A C 2.437 179.725 177.584 -0.492 0.000 1.181 95 A CA 2.144 54.107 52.037 -0.124 0.000 0.623 95 A CB -1.154 17.927 19.000 0.135 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.443 96 C N -0.151 118.562 119.300 -0.978 0.000 2.462 96 C HA -0.088 4.372 4.460 0.000 0.000 0.278 96 C C 3.223 177.764 174.990 -0.749 0.000 1.253 96 C CA 2.275 60.304 59.018 -1.649 0.000 1.713 96 C CB -1.414 25.364 27.740 -1.603 0.000 2.049 96 C HN 0.742 nan 8.230 nan 0.000 0.477 97 T N -0.948 113.331 114.554 -0.458 0.000 2.833 97 T HA -0.229 4.121 4.350 0.000 0.000 0.269 97 T C 1.892 176.461 174.700 -0.218 0.000 1.054 97 T CA 1.902 63.844 62.100 -0.265 0.000 1.135 97 T CB -0.558 68.196 68.868 -0.191 0.000 0.869 97 T HN 0.752 nan 8.240 nan 0.000 0.466 98 K N 1.331 121.593 120.400 -0.230 0.000 2.103 98 K HA 0.171 4.491 4.320 0.000 0.000 0.204 98 K C 2.546 179.019 176.600 -0.212 0.000 1.052 98 K CA 0.961 57.142 56.287 -0.176 0.000 0.945 98 K CB -0.491 31.931 32.500 -0.130 0.000 0.722 98 K HN 0.405 nan 8.250 nan 0.000 0.443 99 A N 0.133 122.782 122.820 -0.285 0.000 1.970 99 A HA 0.039 4.359 4.320 0.000 0.000 0.216 99 A C 0.474 177.602 177.584 -0.759 0.000 1.170 99 A CA 0.682 52.463 52.037 -0.427 0.000 0.645 99 A CB -0.026 18.815 19.000 -0.266 0.000 0.816 99 A HN 0.285 nan 8.150 nan 0.000 0.447 100 F N -0.448 119.342 119.950 -0.266 0.000 2.523 100 F HA 0.305 4.832 4.527 0.000 0.000 0.322 100 F C -1.770 173.911 175.800 -0.198 0.000 1.361 100 F CA -1.700 56.158 58.000 -0.236 0.000 1.151 100 F CB 1.564 40.336 39.000 -0.380 0.000 1.391 100 F HN 0.072 nan 8.300 nan 0.000 0.566 101 P HA -0.086 nan 4.420 nan 0.000 0.226 101 P C 0.291 177.549 177.300 -0.070 0.000 1.153 101 P CA 1.265 64.317 63.100 -0.080 0.000 0.777 101 P CB 0.429 32.078 31.700 -0.086 0.000 0.794 102 D N -0.730 119.651 120.400 -0.033 0.000 2.402 102 D HA 0.255 4.895 4.640 0.000 0.000 0.216 102 D C 0.731 176.995 176.300 -0.060 0.000 1.128 102 D CA -0.038 53.933 54.000 -0.048 0.000 0.833 102 D CB 0.576 41.369 40.800 -0.011 0.000 0.971 102 D HN 0.118 nan 8.370 nan 0.000 0.503 103 A N 0.091 122.889 122.820 -0.038 0.000 2.294 103 A HA 0.513 4.833 4.320 0.000 0.000 0.330 103 A C -0.754 176.726 177.584 -0.174 0.000 1.133 103 A CA -0.501 51.511 52.037 -0.042 0.000 0.836 103 A CB 0.668 19.712 19.000 0.073 0.000 1.190 103 A HN -0.009 nan 8.150 nan 0.000 0.492 104 Y N 0.170 120.353 120.300 -0.197 0.000 2.359 104 Y HA 0.411 4.961 4.550 0.000 0.000 0.330 104 Y C 0.263 176.121 175.900 -0.070 0.000 1.143 104 Y CA 0.492 58.461 58.100 -0.217 0.000 1.318 104 Y CB 1.096 39.341 38.460 -0.359 0.000 1.234 104 Y HN 0.309 nan 8.280 nan 0.000 0.522 105 V N 4.889 124.907 119.914 0.174 0.000 2.638 105 V HA 0.565 4.685 4.120 0.000 0.000 0.306 105 V C -0.610 175.591 176.094 0.178 0.000 1.052 105 V CA -1.158 61.275 62.300 0.221 0.000 0.885 105 V CB 1.865 33.705 31.823 0.028 0.000 0.999 105 V HN 0.785 nan 8.190 nan 0.000 0.424 106 R N 3.845 124.460 120.500 0.192 0.000 2.740 106 R HA 0.854 5.194 4.340 0.000 0.000 0.282 106 R C -1.677 174.517 176.300 -0.176 0.000 0.969 106 R CA -0.870 55.183 56.100 -0.078 0.000 0.918 106 R CB 2.266 32.441 30.300 -0.209 0.000 1.175 106 R HN 0.539 nan 8.270 nan 0.000 0.464 107 L N 3.368 124.346 121.223 -0.407 0.000 2.282 107 L HA 0.508 4.848 4.340 0.000 0.000 0.288 107 L C -0.599 176.007 176.870 -0.440 0.000 1.033 107 L CA -0.449 54.135 54.840 -0.427 0.000 0.807 107 L CB 1.714 43.425 42.059 -0.579 0.000 1.209 107 L HN 0.667 nan 8.230 nan 0.000 0.423 108 V N 2.241 121.958 119.914 -0.329 0.000 3.126 108 V HA 1.073 5.194 4.120 0.000 0.000 0.314 108 V C -0.611 175.233 176.094 -0.417 0.000 1.138 108 V CA -0.199 61.862 62.300 -0.398 0.000 1.034 108 V CB 1.475 33.001 31.823 -0.494 0.000 1.075 108 V HN 1.167 nan 8.190 nan 0.000 0.442 109 A N 1.223 123.734 122.820 -0.515 0.000 2.520 109 A HA 0.903 5.223 4.320 0.000 0.000 0.298 109 A C -1.495 175.734 177.584 -0.591 0.000 1.051 109 A CA -0.432 51.357 52.037 -0.413 0.000 0.690 109 A CB 1.441 20.402 19.000 -0.064 0.000 1.281 109 A HN 0.845 nan 8.150 nan 0.000 0.402 110 F N 1.005 120.923 119.950 -0.053 0.000 2.480 110 F HA 0.526 5.053 4.527 0.000 0.000 0.329 110 F C 0.189 175.957 175.800 -0.054 0.000 1.091 110 F CA -0.557 57.399 58.000 -0.074 0.000 0.972 110 F CB 1.878 40.877 39.000 -0.002 0.000 1.150 110 F HN 0.551 nan 8.300 nan 0.000 0.467 111 D N 1.800 122.240 120.400 0.066 0.000 2.303 111 D HA 0.114 4.754 4.640 0.000 0.000 0.236 111 D C 0.449 176.839 176.300 0.150 0.000 1.068 111 D CA -0.419 53.639 54.000 0.098 0.000 0.830 111 D CB 0.820 41.567 40.800 -0.088 0.000 1.109 111 D HN 0.581 nan 8.370 nan 0.000 0.496 112 N N 3.314 122.123 118.700 0.183 0.000 2.412 112 N HA -0.107 4.633 4.740 0.000 0.000 0.184 112 N C 0.707 176.272 175.510 0.092 0.000 1.101 112 N CA 0.380 53.508 53.050 0.131 0.000 0.881 112 N CB 0.282 38.855 38.487 0.143 0.000 0.969 112 N HN 0.369 nan 8.380 nan 0.000 0.459 113 Q N 1.258 121.120 119.800 0.104 0.000 2.061 113 Q HA 0.103 4.443 4.340 0.000 0.000 0.195 113 Q C 1.465 177.501 176.000 0.060 0.000 0.967 113 Q CA 1.078 56.928 55.803 0.080 0.000 0.829 113 Q CB -0.093 28.702 28.738 0.095 0.000 0.900 113 Q HN 0.471 nan 8.270 nan 0.000 0.450 114 K N 0.833 121.269 120.400 0.060 0.000 2.366 114 K HA -0.043 4.277 4.320 0.000 0.000 0.198 114 K C 0.282 176.899 176.600 0.029 0.000 1.044 114 K CA 0.021 56.329 56.287 0.036 0.000 0.973 114 K CB 0.121 32.633 32.500 0.019 0.000 0.767 114 K HN 0.192 nan 8.250 nan 0.000 0.475 115 Q N 0.897 120.722 119.800 0.042 0.000 2.447 115 Q HA -0.194 4.146 4.340 0.000 0.000 0.348 115 Q C -1.658 174.364 176.000 0.037 0.000 1.421 115 Q CA 0.087 55.912 55.803 0.036 0.000 0.978 115 Q CB -0.924 27.824 28.738 0.017 0.000 1.191 115 Q HN 0.116 nan 8.270 nan 0.000 0.371 116 V N 1.332 121.284 119.914 0.063 0.000 3.147 116 V HA 0.293 4.413 4.120 0.000 0.000 0.299 116 V C -0.957 175.211 176.094 0.124 0.000 1.302 116 V CA -0.523 61.817 62.300 0.067 0.000 1.015 116 V CB 2.150 33.972 31.823 -0.001 0.000 1.086 116 V HN 0.507 nan 8.190 nan 0.000 0.437 117 Q N 2.657 122.554 119.800 0.162 0.000 2.274 117 Q HA 0.193 4.533 4.340 0.000 0.000 0.280 117 Q C 0.058 175.934 176.000 -0.205 0.000 1.047 117 Q CA 0.469 56.253 55.803 -0.032 0.000 0.907 117 Q CB 0.979 29.664 28.738 -0.089 0.000 1.171 117 Q HN 0.738 nan 8.270 nan 0.000 0.381 118 I N 4.199 124.543 120.570 -0.376 0.000 4.181 118 I HA 0.141 4.311 4.170 0.000 0.000 0.331 118 I C -0.661 175.186 176.117 -0.450 0.000 1.312 118 I CA 0.105 61.089 61.300 -0.528 0.000 1.146 118 I CB 0.668 38.038 38.000 -1.050 0.000 1.074 118 I HN 0.787 nan 8.210 nan 0.000 0.402 119 M N -1.400 118.002 119.600 -0.331 0.000 2.833 119 M HA 0.817 5.297 4.480 0.000 0.000 0.270 119 M C -0.694 175.510 176.300 -0.160 0.000 1.209 119 M CA -0.433 54.772 55.300 -0.158 0.000 0.826 119 M CB 1.358 33.978 32.600 0.033 0.000 1.657 119 M HN -0.198 nan 8.290 nan 0.000 0.492 120 G N 0.934 109.696 108.800 -0.064 0.000 2.443 120 G HA2 0.624 4.584 3.960 0.000 0.000 0.303 120 G HA3 0.624 4.584 3.960 0.000 0.000 0.303 120 G C -2.031 172.895 174.900 0.043 0.000 1.613 120 G CA -0.493 44.534 45.100 -0.121 0.000 0.879 120 G HN 1.842 nan 8.290 nan 0.000 0.632 121 F N -0.170 119.744 119.950 -0.060 0.000 2.719 121 F HA 0.766 5.293 4.527 0.000 0.000 0.309 121 F C -1.392 174.415 175.800 0.010 0.000 1.138 121 F CA -1.630 56.378 58.000 0.013 0.000 0.943 121 F CB 1.256 40.371 39.000 0.192 0.000 1.304 121 F HN 0.557 nan 8.300 nan 0.000 0.445 122 L N 2.738 124.062 121.223 0.169 0.000 2.410 122 L HA 0.469 4.809 4.340 0.000 0.000 0.273 122 L C 0.711 177.638 176.870 0.094 0.000 1.152 122 L CA 0.137 54.977 54.840 0.001 0.000 0.855 122 L CB 1.529 43.496 42.059 -0.153 0.000 1.129 122 L HN 0.800 nan 8.230 nan 0.000 0.463 123 V N 1.166 121.068 119.914 -0.020 0.000 3.621 123 V HA 0.326 4.446 4.120 0.000 0.000 0.263 123 V C 0.231 176.303 176.094 -0.036 0.000 1.272 123 V CA 0.188 62.497 62.300 0.016 0.000 1.080 123 V CB -0.347 31.450 31.823 -0.043 0.000 0.816 123 V HN 0.853 nan 8.190 nan 0.000 0.451 124 Q N 1.625 121.376 119.800 -0.083 0.000 2.295 124 Q HA 0.537 4.877 4.340 0.000 0.000 0.268 124 Q C -1.039 174.820 176.000 -0.235 0.000 1.010 124 Q CA -0.755 54.964 55.803 -0.140 0.000 0.856 124 Q CB 2.506 31.165 28.738 -0.133 0.000 1.349 124 Q HN 0.693 nan 8.270 nan 0.000 0.412 125 R N 2.899 123.197 120.500 -0.336 0.000 2.740 125 R HA 0.699 5.039 4.340 0.000 0.000 0.282 125 R C -2.617 173.378 176.300 -0.510 0.000 0.969 125 R CA -1.743 53.989 56.100 -0.614 0.000 0.918 125 R CB 1.532 31.504 30.300 -0.547 0.000 1.175 125 R HN 0.348 nan 8.270 nan 0.000 0.464 126 P HA 0.029 nan 4.420 nan 0.000 0.267 126 P C -0.582 176.608 177.300 -0.184 0.000 1.200 126 P CA -0.170 62.732 63.100 -0.330 0.000 0.772 126 P CB 0.813 32.327 31.700 -0.310 0.000 0.855 127 K N 0.483 120.824 120.400 -0.098 0.000 2.362 127 K HA -0.074 4.247 4.320 0.000 0.000 0.200 127 K C 1.724 178.338 176.600 0.022 0.000 1.046 127 K CA 1.710 57.981 56.287 -0.026 0.000 0.952 127 K CB -0.475 32.013 32.500 -0.021 0.000 0.753 127 K HN 0.625 nan 8.250 nan 0.000 0.466 128 T N -1.620 112.939 114.554 0.007 0.000 3.088 128 T HA 0.178 4.528 4.350 0.000 0.000 0.259 128 T C 0.839 175.595 174.700 0.094 0.000 1.122 128 T CA -0.071 62.055 62.100 0.043 0.000 1.095 128 T CB -0.040 68.845 68.868 0.030 0.000 0.930 128 T HN 0.078 nan 8.240 nan 0.000 0.508 129 A N 1.975 124.865 122.820 0.116 0.000 2.545 129 A HA 0.339 4.659 4.320 0.000 0.000 0.253 129 A C 1.051 178.832 177.584 0.330 0.000 1.074 129 A CA -0.343 51.842 52.037 0.248 0.000 0.760 129 A CB -0.039 19.112 19.000 0.251 0.000 1.005 129 A HN 0.555 nan 8.150 nan 0.000 0.506 130 R N 1.624 122.272 120.500 0.246 0.000 2.596 130 R HA 0.074 4.414 4.340 0.000 0.000 0.369 130 R C -0.619 175.745 176.300 0.105 0.000 1.042 130 R CA 0.349 56.526 56.100 0.127 0.000 1.120 130 R CB 0.505 30.840 30.300 0.058 0.000 1.353 130 R HN 0.838 nan 8.270 nan 0.000 0.564 131 D N 0.415 120.959 120.400 0.241 0.000 2.424 131 D HA 0.006 4.646 4.640 0.000 0.000 0.220 131 D C 0.192 176.634 176.300 0.237 0.000 1.150 131 D CA -0.382 53.726 54.000 0.179 0.000 0.831 131 D CB -0.233 40.670 40.800 0.171 0.000 0.981 131 D HN 0.189 nan 8.370 nan 0.000 0.500 132 F N -0.862 119.135 119.950 0.078 0.000 2.593 132 F HA 0.724 5.251 4.527 0.000 0.000 0.320 132 F C -0.808 174.992 175.800 0.001 0.000 1.060 132 F CA -1.153 56.885 58.000 0.063 0.000 0.940 132 F CB 1.453 40.537 39.000 0.140 0.000 1.268 132 F HN -0.364 nan 8.300 nan 0.000 0.475 133 Q N 2.931 122.636 119.800 -0.159 0.000 2.274 133 Q HA 0.457 4.797 4.340 0.000 0.000 0.260 133 Q C -2.578 173.348 176.000 -0.122 0.000 0.974 133 Q CA -2.197 53.437 55.803 -0.282 0.000 0.876 133 Q CB 1.786 30.384 28.738 -0.233 0.000 1.297 133 Q HN 0.474 nan 8.270 nan 0.000 0.446 134 P HA 0.024 nan 4.420 nan 0.000 0.269 134 P C 0.104 177.387 177.300 -0.029 0.000 1.215 134 P CA 0.130 63.223 63.100 -0.012 0.000 0.780 134 P CB 0.632 32.305 31.700 -0.045 0.000 0.898 135 A N 3.387 126.218 122.820 0.018 0.000 1.958 135 A HA -0.269 4.051 4.320 0.000 0.000 0.221 135 A C 1.714 179.285 177.584 -0.022 0.000 1.178 135 A CA 2.300 54.343 52.037 0.010 0.000 0.642 135 A CB -1.360 17.667 19.000 0.045 0.000 0.816 135 A HN 0.754 nan 8.150 nan 0.000 0.453 136 N N -1.306 117.378 118.700 -0.026 0.000 2.467 136 N HA -0.048 4.693 4.740 0.000 0.000 0.184 136 N C 0.662 176.129 175.510 -0.072 0.000 1.106 136 N CA 0.800 53.830 53.050 -0.033 0.000 0.892 136 N CB -0.031 38.444 38.487 -0.019 0.000 0.969 136 N HN 0.331 nan 8.380 nan 0.000 0.454 137 K N 0.357 120.689 120.400 -0.114 0.000 2.373 137 K HA 0.244 4.564 4.320 0.000 0.000 0.202 137 K C 1.248 177.697 176.600 -0.251 0.000 1.025 137 K CA -0.162 56.032 56.287 -0.155 0.000 1.115 137 K CB 0.660 33.069 32.500 -0.151 0.000 0.858 137 K HN 0.228 nan 8.250 nan 0.000 0.525 138 R N 1.046 121.346 120.500 -0.334 0.000 2.115 138 R HA -0.019 4.321 4.340 0.000 0.000 0.226 138 R C 0.873 176.705 176.300 -0.780 0.000 1.100 138 R CA 0.866 56.555 56.100 -0.686 0.000 0.980 138 R CB 0.121 29.890 30.300 -0.884 0.000 0.875 138 R HN 0.092 nan 8.270 nan 0.000 0.445 139 S N -0.549 114.931 115.700 -0.368 0.000 2.568 139 S HA 0.632 5.102 4.470 0.000 0.000 0.293 139 S C -0.196 174.359 174.600 -0.076 0.000 1.089 139 S CA -0.976 57.138 58.200 -0.145 0.000 0.945 139 S CB 2.249 65.508 63.200 0.099 0.000 1.077 139 S HN -0.001 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.894 119.914 -0.034 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 140 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556