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 1ir2_1_3 DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.077 0.000 0.988 2 M CB 0.000 32.656 32.600 0.094 0.000 1.302 3 V N 2.084 122.052 119.914 0.089 0.000 2.370 3 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 3 V C -0.330 175.852 176.094 0.148 0.000 1.029 3 V CA -0.355 62.014 62.300 0.115 0.000 0.870 3 V CB 1.616 33.478 31.823 0.065 0.000 0.984 3 V HN 0.849 nan 8.190 nan 0.000 0.451 4 W N 4.455 125.767 121.300 0.021 0.000 2.469 4 W HA 0.105 4.765 4.660 -0.000 0.000 0.321 4 W C 0.555 177.084 176.519 0.017 0.000 1.415 4 W CA 0.127 57.489 57.345 0.027 0.000 1.308 4 W CB 1.068 30.553 29.460 0.043 0.000 1.368 4 W HN 0.593 nan 8.180 nan 0.000 0.546 5 T N 8.070 122.444 114.554 -0.300 0.000 2.870 5 T HA 0.113 4.463 4.350 -0.000 0.000 0.300 5 T C -0.990 173.644 174.700 -0.109 0.000 0.989 5 T CA -1.196 60.794 62.100 -0.183 0.000 1.139 5 T CB 1.273 70.003 68.868 -0.230 0.000 0.920 5 T HN 0.394 nan 8.240 nan 0.000 0.537 6 P HA 0.169 nan 4.420 nan 0.000 0.257 6 P C -0.188 177.106 177.300 -0.009 0.000 1.241 6 P CA -0.007 63.111 63.100 0.031 0.000 0.816 6 P CB 0.312 32.041 31.700 0.049 0.000 1.150 7 V N 1.668 121.556 119.914 -0.043 0.000 2.406 7 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 7 V C 0.518 176.574 176.094 -0.064 0.000 1.043 7 V CA -0.508 61.763 62.300 -0.048 0.000 0.915 7 V CB -0.537 31.255 31.823 -0.052 0.000 0.988 7 V HN 0.207 nan 8.190 nan 0.000 0.466 8 N N 3.417 122.091 118.700 -0.042 0.000 2.699 8 N HA -0.216 4.524 4.740 -0.000 0.000 0.256 8 N C 0.205 175.699 175.510 -0.027 0.000 0.993 8 N CA 0.506 53.538 53.050 -0.030 0.000 0.759 8 N CB -0.563 37.891 38.487 -0.054 0.000 0.906 8 N HN 0.748 nan 8.380 nan 0.000 0.541 9 N N 0.703 119.395 118.700 -0.014 0.000 2.553 9 N HA 0.072 4.812 4.740 -0.000 0.000 0.298 9 N C -0.881 174.670 175.510 0.068 0.000 1.596 9 N CA -0.259 52.788 53.050 -0.006 0.000 0.910 9 N CB 0.432 38.861 38.487 -0.097 0.000 1.336 9 N HN 0.103 nan 8.380 nan 0.000 0.497 10 K N 0.566 121.026 120.400 0.100 0.000 2.436 10 K HA 0.086 4.406 4.320 -0.000 0.000 0.275 10 K C 0.474 177.209 176.600 0.225 0.000 0.999 10 K CA 0.190 56.528 56.287 0.084 0.000 0.980 10 K CB 0.648 33.139 32.500 -0.014 0.000 0.919 10 K HN 0.231 nan 8.250 nan 0.000 0.484 11 M N 1.151 120.866 119.600 0.192 0.000 2.849 11 M HA 0.390 4.870 4.480 -0.000 0.000 0.299 11 M C -0.067 176.400 176.300 0.278 0.000 1.223 11 M CA -0.645 54.795 55.300 0.234 0.000 0.856 11 M CB 0.506 33.214 32.600 0.180 0.000 1.680 11 M HN 0.451 nan 8.290 nan 0.000 0.506 12 F N 0.600 120.663 119.950 0.187 0.000 2.605 12 F HA 0.219 4.746 4.527 -0.000 0.000 0.391 12 F C 0.270 176.121 175.800 0.086 0.000 1.429 12 F CA 0.001 58.082 58.000 0.136 0.000 1.138 12 F CB 0.463 39.536 39.000 0.122 0.000 1.198 12 F HN 0.519 nan 8.300 nan 0.000 0.516 13 E N -1.091 119.208 120.200 0.165 0.000 3.395 13 E HA -0.241 4.108 4.350 -0.000 0.000 0.254 13 E C 0.029 176.699 176.600 0.116 0.000 1.446 13 E CA 1.157 57.613 56.400 0.094 0.000 2.083 13 E CB -1.120 28.571 29.700 -0.015 0.000 2.051 13 E HN 0.170 nan 8.360 nan 0.000 0.502 14 T N 1.561 116.097 114.554 -0.031 0.000 2.709 14 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 14 T C 0.592 175.224 174.700 -0.113 0.000 1.008 14 T CA 1.261 63.227 62.100 -0.224 0.000 1.194 14 T CB -0.459 68.111 68.868 -0.497 0.000 0.986 14 T HN 0.401 nan 8.240 nan 0.000 0.508 15 F N 0.520 120.544 119.950 0.122 0.000 2.544 15 F HA -0.277 4.250 4.527 -0.000 0.000 0.389 15 F C 1.967 177.856 175.800 0.149 0.000 0.588 15 F CA 0.737 58.788 58.000 0.085 0.000 1.461 15 F CB -2.747 36.224 39.000 -0.048 0.000 1.995 15 F HN 0.674 nan 8.300 nan 0.000 0.282 16 S N -1.443 114.487 115.700 0.385 0.000 2.555 16 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 16 S C 1.254 175.969 174.600 0.192 0.000 0.978 16 S CA 1.053 59.424 58.200 0.286 0.000 0.934 16 S CB -0.488 62.886 63.200 0.290 0.000 0.766 16 S HN 0.449 nan 8.310 nan 0.000 0.533 17 Y N 1.206 121.635 120.300 0.214 0.000 2.457 17 Y HA 0.510 5.060 4.550 -0.000 0.000 0.263 17 Y C 0.759 176.764 175.900 0.176 0.000 1.164 17 Y CA -0.621 57.607 58.100 0.213 0.000 1.274 17 Y CB 0.072 38.637 38.460 0.175 0.000 1.097 17 Y HN 0.216 nan 8.280 nan 0.000 0.523 18 L N 0.309 121.688 121.223 0.260 0.000 2.365 18 L HA 0.434 4.774 4.340 -0.000 0.000 0.267 18 L C -2.108 174.822 176.870 0.100 0.000 1.033 18 L CA -2.246 52.683 54.840 0.149 0.000 0.802 18 L CB 0.713 42.817 42.059 0.075 0.000 1.267 18 L HN -0.171 nan 8.230 nan 0.000 0.457 19 P HA 0.132 nan 4.420 nan 0.000 0.269 19 P C -2.481 174.834 177.300 0.024 0.000 1.215 19 P CA -0.830 62.298 63.100 0.047 0.000 0.780 19 P CB -0.222 31.493 31.700 0.026 0.000 0.898 20 P HA -0.025 nan 4.420 nan 0.000 0.261 20 P C -0.399 176.887 177.300 -0.024 0.000 1.173 20 P CA 0.562 63.670 63.100 0.014 0.000 0.760 20 P CB 0.116 31.833 31.700 0.028 0.000 0.783 21 L N 2.392 123.585 121.223 -0.050 0.000 2.499 21 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 21 L C 1.253 178.091 176.870 -0.054 0.000 1.195 21 L CA -0.058 54.723 54.840 -0.098 0.000 0.882 21 L CB -0.005 41.957 42.059 -0.162 0.000 1.133 21 L HN 0.476 nan 8.230 nan 0.000 0.483 22 S N 0.958 116.621 115.700 -0.061 0.000 2.624 22 S HA 0.100 4.570 4.470 -0.000 0.000 0.263 22 S C 0.709 175.293 174.600 -0.027 0.000 1.287 22 S CA -0.841 57.337 58.200 -0.036 0.000 0.990 22 S CB 1.180 64.357 63.200 -0.037 0.000 0.950 22 S HN 0.595 nan 8.310 nan 0.000 0.561 23 D N 0.514 120.906 120.400 -0.013 0.000 2.182 23 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 23 D C 1.678 177.977 176.300 -0.003 0.000 0.986 23 D CA 1.440 55.440 54.000 -0.000 0.000 0.847 23 D CB -0.229 40.570 40.800 -0.001 0.000 0.942 23 D HN 0.860 nan 8.370 nan 0.000 0.467 24 E N 0.759 120.949 120.200 -0.016 0.000 2.047 24 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 24 E C 1.912 178.491 176.600 -0.035 0.000 0.987 24 E CA 0.753 57.141 56.400 -0.020 0.000 0.799 24 E CB 0.126 29.811 29.700 -0.025 0.000 0.752 24 E HN 0.278 nan 8.360 nan 0.000 0.449 25 Q N 0.139 119.900 119.800 -0.066 0.000 2.170 25 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 25 Q C 2.297 178.227 176.000 -0.118 0.000 0.976 25 Q CA 1.346 57.076 55.803 -0.123 0.000 0.858 25 Q CB -0.029 28.602 28.738 -0.179 0.000 0.907 25 Q HN 0.431 nan 8.270 nan 0.000 0.433 26 I N 0.413 120.956 120.570 -0.044 0.000 2.286 26 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 26 I C 2.405 178.587 176.117 0.108 0.000 1.104 26 I CA 0.796 62.137 61.300 0.068 0.000 1.397 26 I CB -0.398 37.688 38.000 0.145 0.000 1.072 26 I HN 0.140 nan 8.210 nan 0.000 0.417 27 A N 0.896 123.752 122.820 0.061 0.000 1.940 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 27 A C 2.527 180.151 177.584 0.067 0.000 1.176 27 A CA 1.863 53.938 52.037 0.063 0.000 0.631 27 A CB -0.729 18.292 19.000 0.035 0.000 0.814 27 A HN 0.441 nan 8.150 nan 0.000 0.446 28 A N -1.164 121.677 122.820 0.034 0.000 1.930 28 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 28 A C 2.093 179.729 177.584 0.087 0.000 1.175 28 A CA 1.558 53.614 52.037 0.031 0.000 0.627 28 A CB -0.388 18.593 19.000 -0.031 0.000 0.815 28 A HN 0.495 nan 8.150 nan 0.000 0.443 29 Q N -0.313 119.545 119.800 0.096 0.000 2.167 29 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 29 Q C 2.247 178.442 176.000 0.325 0.000 0.970 29 Q CA 1.411 57.348 55.803 0.223 0.000 0.855 29 Q CB -0.611 28.261 28.738 0.223 0.000 0.911 29 Q HN 0.507 nan 8.270 nan 0.000 0.438 30 V N 1.680 121.740 119.914 0.243 0.000 2.453 30 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 30 V C 1.647 177.838 176.094 0.162 0.000 1.048 30 V CA 1.657 64.075 62.300 0.196 0.000 1.049 30 V CB -0.406 31.499 31.823 0.137 0.000 0.672 30 V HN 0.219 nan 8.190 nan 0.000 0.457 31 D N -0.856 119.632 120.400 0.147 0.000 2.178 31 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 31 D C 1.932 178.319 176.300 0.145 0.000 0.974 31 D CA 1.227 55.295 54.000 0.113 0.000 0.841 31 D CB -0.160 40.695 40.800 0.092 0.000 0.953 31 D HN 0.540 nan 8.370 nan 0.000 0.478 32 Y N 1.517 121.861 120.300 0.073 0.000 2.242 32 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 32 Y C 2.147 178.097 175.900 0.084 0.000 1.137 32 Y CA 0.866 59.015 58.100 0.081 0.000 1.181 32 Y CB -0.323 38.234 38.460 0.161 0.000 0.989 32 Y HN -0.096 nan 8.280 nan 0.000 0.527 33 I N -1.403 119.273 120.570 0.176 0.000 2.142 33 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 33 I C 2.204 178.295 176.117 -0.044 0.000 1.078 33 I CA 1.351 62.754 61.300 0.172 0.000 1.343 33 I CB -0.648 37.490 38.000 0.230 0.000 1.046 33 I HN 0.005 nan 8.210 nan 0.000 0.405 34 V N 1.152 121.055 119.914 -0.018 0.000 2.343 34 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 34 V C 2.738 178.742 176.094 -0.150 0.000 1.051 34 V CA 1.917 64.183 62.300 -0.056 0.000 1.036 34 V CB -1.072 30.748 31.823 -0.005 0.000 0.654 34 V HN 0.497 nan 8.190 nan 0.000 0.451 35 A N 0.218 122.939 122.820 -0.165 0.000 1.978 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 35 A C 1.930 179.292 177.584 -0.370 0.000 1.170 35 A CA 1.978 53.896 52.037 -0.199 0.000 0.636 35 A CB -0.515 18.411 19.000 -0.123 0.000 0.810 35 A HN 0.621 nan 8.150 nan 0.000 0.448 36 N N -1.039 117.259 118.700 -0.671 0.000 2.280 36 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 36 N C 0.987 175.952 175.510 -0.909 0.000 1.109 36 N CA 0.865 53.280 53.050 -1.059 0.000 0.855 36 N CB 0.392 37.510 38.487 -2.282 0.000 0.974 36 N HN 0.594 nan 8.380 nan 0.000 0.482 37 G N 0.832 109.329 108.800 -0.505 0.000 2.221 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.265 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.265 37 G C -0.249 174.588 174.900 -0.105 0.000 1.041 37 G CA -0.127 44.828 45.100 -0.243 0.000 0.807 37 G HN 0.214 nan 8.290 nan 0.000 0.502 38 W N -0.759 120.528 121.300 -0.021 0.000 2.253 38 W HA 0.656 5.316 4.660 -0.000 0.000 0.348 38 W C 0.823 177.355 176.519 0.020 0.000 1.229 38 W CA -1.652 55.695 57.345 0.003 0.000 1.335 38 W CB 0.346 29.785 29.460 -0.035 0.000 1.165 38 W HN 0.065 nan 8.180 nan 0.000 0.631 39 I N 4.813 125.566 120.570 0.305 0.000 2.291 39 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 39 I C -1.707 174.435 176.117 0.042 0.000 1.064 39 I CA -1.821 59.574 61.300 0.158 0.000 1.269 39 I CB 0.516 38.627 38.000 0.185 0.000 1.418 39 I HN -0.194 nan 8.210 nan 0.000 0.485 40 P HA 0.110 nan 4.420 nan 0.000 0.274 40 P C -0.717 176.536 177.300 -0.079 0.000 1.231 40 P CA -0.265 62.809 63.100 -0.045 0.000 0.790 40 P CB 1.833 33.538 31.700 0.007 0.000 0.951 41 C N 2.990 122.223 119.300 -0.113 0.000 3.241 41 C HA 0.540 5.000 4.460 -0.000 0.000 0.348 41 C C -1.377 173.603 174.990 -0.016 0.000 1.180 41 C CA -0.527 58.473 59.018 -0.030 0.000 1.273 41 C CB 0.345 28.102 27.740 0.028 0.000 1.620 41 C HN 0.485 nan 8.230 nan 0.000 0.510 42 L N 3.993 125.286 121.223 0.117 0.000 2.334 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.276 42 L C -0.149 176.886 176.870 0.275 0.000 1.014 42 L CA -0.176 54.744 54.840 0.132 0.000 0.815 42 L CB 1.692 43.814 42.059 0.104 0.000 1.268 42 L HN 0.670 nan 8.230 nan 0.000 0.428 43 E N 2.304 122.671 120.200 0.280 0.000 2.340 43 E HA 0.616 4.966 4.350 -0.000 0.000 0.273 43 E C -1.591 175.365 176.600 0.593 0.000 0.891 43 E CA -0.664 55.986 56.400 0.417 0.000 0.757 43 E CB 2.931 32.820 29.700 0.315 0.000 1.231 43 E HN 0.353 nan 8.360 nan 0.000 0.439 44 F N -0.441 119.657 119.950 0.246 0.000 2.643 44 F HA 0.917 5.444 4.527 -0.000 0.000 0.314 44 F C -1.447 174.150 175.800 -0.338 0.000 1.096 44 F CA -1.201 56.789 58.000 -0.016 0.000 0.953 44 F CB 1.336 40.215 39.000 -0.202 0.000 1.345 44 F HN 0.511 nan 8.300 nan 0.000 0.468 45 A N 1.041 123.466 122.820 -0.659 0.000 2.589 45 A HA 0.579 4.899 4.320 -0.000 0.000 0.296 45 A C -1.052 176.292 177.584 -0.400 0.000 1.062 45 A CA -0.706 50.840 52.037 -0.818 0.000 0.686 45 A CB 1.248 19.290 19.000 -1.597 0.000 1.282 45 A HN 1.058 nan 8.150 nan 0.000 0.404 46 E N 1.274 121.340 120.200 -0.224 0.000 2.392 46 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 46 E C 0.491 177.084 176.600 -0.011 0.000 1.108 46 E CA 0.081 56.460 56.400 -0.036 0.000 0.916 46 E CB 0.615 30.319 29.700 0.008 0.000 0.989 46 E HN 0.389 nan 8.360 nan 0.000 0.432 47 S N 1.439 117.221 115.700 0.136 0.000 2.380 47 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 47 S C 1.048 175.707 174.600 0.098 0.000 1.043 47 S CA 1.735 60.078 58.200 0.238 0.000 1.038 47 S CB -0.375 62.983 63.200 0.263 0.000 0.872 47 S HN 0.575 nan 8.310 nan 0.000 0.456 48 D N 0.653 121.090 120.400 0.062 0.000 2.350 48 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 48 D C 1.079 177.384 176.300 0.007 0.000 0.968 48 D CA 0.763 54.793 54.000 0.050 0.000 0.894 48 D CB 0.031 40.858 40.800 0.046 0.000 0.909 48 D HN 0.317 nan 8.370 nan 0.000 0.520 49 K N -0.043 120.314 120.400 -0.073 0.000 2.455 49 K HA 0.342 4.662 4.320 -0.000 0.000 0.206 49 K C 1.107 177.575 176.600 -0.220 0.000 1.027 49 K CA -0.143 56.075 56.287 -0.116 0.000 1.113 49 K CB 1.300 33.701 32.500 -0.165 0.000 0.850 49 K HN -0.050 nan 8.250 nan 0.000 0.503 50 A N 0.212 122.869 122.820 -0.272 0.000 1.903 50 A HA 0.052 4.372 4.320 -0.000 0.000 0.213 50 A C 0.373 177.766 177.584 -0.318 0.000 1.185 50 A CA 0.919 52.683 52.037 -0.456 0.000 0.628 50 A CB -0.082 18.306 19.000 -1.020 0.000 0.830 50 A HN 0.186 nan 8.150 nan 0.000 0.446 51 Y N -0.919 119.347 120.300 -0.057 0.000 2.487 51 Y HA 0.453 5.003 4.550 -0.000 0.000 0.337 51 Y C 0.545 176.415 175.900 -0.051 0.000 1.076 51 Y CA -1.250 56.787 58.100 -0.105 0.000 1.115 51 Y CB 1.180 39.551 38.460 -0.148 0.000 1.235 51 Y HN 0.150 nan 8.280 nan 0.000 0.468 52 V N 0.507 120.463 119.914 0.070 0.000 2.901 52 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 52 V C 0.016 176.147 176.094 0.062 0.000 1.084 52 V CA -0.283 62.027 62.300 0.017 0.000 1.184 52 V CB 0.199 31.930 31.823 -0.152 0.000 0.941 52 V HN 0.850 nan 8.190 nan 0.000 0.493 53 S N 1.572 117.336 115.700 0.106 0.000 2.688 53 S HA 0.562 5.032 4.470 -0.000 0.000 0.275 53 S C -0.258 174.440 174.600 0.164 0.000 1.175 53 S CA -0.709 57.560 58.200 0.114 0.000 0.818 53 S CB 1.894 65.147 63.200 0.090 0.000 1.157 53 S HN 0.734 nan 8.310 nan 0.000 0.482 54 N N 0.129 118.904 118.700 0.125 0.000 2.200 54 N HA 0.172 4.912 4.740 -0.000 0.000 0.224 54 N C 0.268 175.793 175.510 0.025 0.000 1.179 54 N CA 0.098 53.216 53.050 0.113 0.000 0.877 54 N CB 0.388 38.929 38.487 0.090 0.000 1.072 54 N HN 0.598 nan 8.380 nan 0.000 0.519 55 E N 1.317 121.535 120.200 0.029 0.000 2.068 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.207 55 E C 1.603 178.138 176.600 -0.108 0.000 1.032 55 E CA 1.851 58.239 56.400 -0.019 0.000 0.839 55 E CB -0.450 29.256 29.700 0.011 0.000 0.758 55 E HN 0.124 nan 8.360 nan 0.000 0.457 56 S N 0.227 115.859 115.700 -0.113 0.000 2.419 56 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 56 S C 1.966 176.045 174.600 -0.869 0.000 1.019 56 S CA 0.840 58.849 58.200 -0.318 0.000 0.982 56 S CB -0.411 62.700 63.200 -0.149 0.000 0.789 56 S HN 0.455 nan 8.310 nan 0.000 0.490 57 A N 1.492 123.782 122.820 -0.883 0.000 2.131 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 57 A C 1.919 179.129 177.584 -0.623 0.000 1.158 57 A CA 0.775 52.133 52.037 -1.132 0.000 0.665 57 A CB -0.606 18.142 19.000 -0.420 0.000 0.795 57 A HN 0.450 nan 8.150 nan 0.000 0.460 58 I N -0.033 120.304 120.570 -0.388 0.000 2.423 58 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 58 I C 1.876 177.902 176.117 -0.150 0.000 1.151 58 I CA 1.440 62.625 61.300 -0.193 0.000 1.421 58 I CB -0.576 37.349 38.000 -0.126 0.000 1.079 58 I HN 0.378 nan 8.210 nan 0.000 0.431 59 R N -0.764 119.608 120.500 -0.214 0.000 2.310 59 R HA 0.054 4.394 4.340 -0.000 0.000 0.202 59 R C -0.056 176.362 176.300 0.197 0.000 0.933 59 R CA -0.139 55.947 56.100 -0.023 0.000 1.054 59 R CB 0.097 30.402 30.300 0.008 0.000 0.985 59 R HN 0.058 nan 8.270 nan 0.000 0.489 60 F N -0.115 119.774 119.950 -0.100 0.000 2.378 60 F HA 0.452 4.979 4.527 -0.000 0.000 0.325 60 F C 1.471 177.228 175.800 -0.073 0.000 1.097 60 F CA -1.756 56.179 58.000 -0.109 0.000 1.079 60 F CB 0.213 39.121 39.000 -0.153 0.000 1.240 60 F HN -0.077 nan 8.300 nan 0.000 0.519 61 G N -0.199 108.675 108.800 0.123 0.000 2.714 61 G HA2 0.220 4.180 3.960 -0.000 0.000 0.197 61 G HA3 0.220 4.180 3.960 -0.000 0.000 0.197 61 G C -0.417 174.513 174.900 0.050 0.000 1.449 61 G CA -0.493 44.635 45.100 0.046 0.000 1.065 61 G HN 0.458 nan 8.290 nan 0.000 0.575 62 S N 0.592 116.299 115.700 0.011 0.000 3.456 62 S HA 0.235 4.705 4.470 -0.000 0.000 0.229 62 S C 0.681 175.272 174.600 -0.015 0.000 1.416 62 S CA -0.133 58.074 58.200 0.011 0.000 1.197 62 S CB -0.228 62.973 63.200 0.003 0.000 1.201 62 S HN 0.885 nan 8.310 nan 0.000 0.479 63 V N -1.175 118.717 119.914 -0.035 0.000 2.909 63 V HA 0.291 4.411 4.120 -0.000 0.000 0.362 63 V C 1.150 177.190 176.094 -0.089 0.000 1.356 63 V CA -0.112 62.119 62.300 -0.115 0.000 1.195 63 V CB -0.267 31.403 31.823 -0.255 0.000 1.256 63 V HN 0.504 nan 8.190 nan 0.000 0.567 64 S N -1.301 114.444 115.700 0.074 0.000 2.562 64 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 64 S C 0.900 175.524 174.600 0.040 0.000 0.975 64 S CA 0.256 58.557 58.200 0.169 0.000 0.918 64 S CB -0.931 62.378 63.200 0.182 0.000 0.772 64 S HN 0.626 nan 8.310 nan 0.000 0.531 65 C N 2.531 121.829 119.300 -0.004 0.000 2.419 65 C HA 0.149 4.609 4.460 -0.000 0.000 0.398 65 C C 1.468 176.415 174.990 -0.071 0.000 1.498 65 C CA -0.034 58.965 59.018 -0.032 0.000 1.494 65 C CB -1.978 25.753 27.740 -0.016 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.291 123.423 121.223 -0.153 0.000 3.843 66 L HA -0.241 4.099 4.340 -0.000 0.000 0.411 66 L C -0.270 176.408 176.870 -0.319 0.000 1.205 66 L CA 0.437 55.162 54.840 -0.191 0.000 0.945 66 L CB -1.544 40.503 42.059 -0.019 0.000 1.929 66 L HN 0.840 nan 8.230 nan 0.000 0.934 67 Y N 0.118 120.051 120.300 -0.611 0.000 2.341 67 Y HA 0.649 5.199 4.550 -0.000 0.000 0.338 67 Y C -0.491 175.020 175.900 -0.648 0.000 0.965 67 Y CA -0.761 57.117 58.100 -0.369 0.000 1.108 67 Y CB 1.019 39.471 38.460 -0.014 0.000 1.180 67 Y HN 0.031 nan 8.280 nan 0.000 0.458 68 Y N 3.229 123.172 120.300 -0.595 0.000 2.544 68 Y HA 0.323 4.873 4.550 -0.000 0.000 0.342 68 Y C -0.505 175.116 175.900 -0.465 0.000 1.062 68 Y CA -1.457 56.459 58.100 -0.307 0.000 1.023 68 Y CB 1.468 39.834 38.460 -0.156 0.000 1.308 68 Y HN 0.534 nan 8.280 nan 0.000 0.457 69 D N 1.548 121.949 120.400 0.002 0.000 2.348 69 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 69 D C -0.033 176.300 176.300 0.056 0.000 1.110 69 D CA 0.142 54.160 54.000 0.031 0.000 0.967 69 D CB 0.771 41.649 40.800 0.130 0.000 1.139 69 D HN 0.692 nan 8.370 nan 0.000 0.466 70 N N 0.065 118.817 118.700 0.088 0.000 2.878 70 N HA -0.193 4.547 4.740 -0.000 0.000 0.247 70 N C 0.931 176.539 175.510 0.162 0.000 1.021 70 N CA 0.623 53.759 53.050 0.143 0.000 0.873 70 N CB -0.798 37.763 38.487 0.122 0.000 1.128 70 N HN 0.461 nan 8.380 nan 0.000 0.571 71 R N -0.745 119.762 120.500 0.012 0.000 2.075 71 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 71 R C 0.107 176.350 176.300 -0.094 0.000 1.114 71 R CA 0.822 56.842 56.100 -0.133 0.000 0.972 71 R CB -0.028 30.109 30.300 -0.271 0.000 0.869 71 R HN 0.162 nan 8.270 nan 0.000 0.437 72 Y N -0.360 119.977 120.300 0.062 0.000 2.377 72 Y HA -0.006 4.544 4.550 -0.000 0.000 0.330 72 Y C 0.260 176.328 175.900 0.281 0.000 1.108 72 Y CA -0.444 57.712 58.100 0.094 0.000 1.308 72 Y CB 0.360 38.855 38.460 0.059 0.000 1.216 72 Y HN -0.031 nan 8.280 nan 0.000 0.518 73 W N 0.421 121.779 121.300 0.098 0.000 3.075 73 W HA 0.491 5.151 4.660 -0.000 0.000 0.334 73 W C -0.433 176.002 176.519 -0.141 0.000 1.288 73 W CA -1.319 55.992 57.345 -0.057 0.000 1.095 73 W CB 0.548 29.971 29.460 -0.061 0.000 1.564 73 W HN 0.159 nan 8.180 nan 0.000 0.629 74 T N 2.421 116.867 114.554 -0.180 0.000 2.845 74 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 74 T C 0.023 174.611 174.700 -0.187 0.000 0.980 74 T CA -0.529 61.335 62.100 -0.393 0.000 1.071 74 T CB 0.554 68.847 68.868 -0.959 0.000 0.941 74 T HN 0.240 nan 8.240 nan 0.000 0.487 75 M N 4.206 123.826 119.600 0.033 0.000 2.200 75 M HA 0.214 4.694 4.480 -0.000 0.000 0.355 75 M C -0.543 175.999 176.300 0.403 0.000 1.283 75 M CA -0.500 54.928 55.300 0.214 0.000 1.124 75 M CB 0.561 33.244 32.600 0.138 0.000 1.625 75 M HN 0.710 nan 8.290 nan 0.000 0.463 76 W N 8.793 130.274 121.300 0.302 0.000 2.387 76 W HA 0.212 4.872 4.660 -0.000 0.000 0.310 76 W C -0.190 176.413 176.519 0.140 0.000 1.181 76 W CA -0.236 57.257 57.345 0.247 0.000 1.333 76 W CB 0.495 30.038 29.460 0.137 0.000 1.286 76 W HN 0.907 nan 8.180 nan 0.000 0.455 77 K N 1.947 122.092 120.400 -0.426 0.000 1.751 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.134 77 K C -0.405 176.143 176.600 -0.086 0.000 1.167 77 K CA 1.466 57.542 56.287 -0.351 0.000 0.330 77 K CB -1.358 30.851 32.500 -0.485 0.000 0.663 77 K HN 0.543 nan 8.250 nan 0.000 0.817 78 L N 0.785 121.985 121.223 -0.038 0.000 2.359 78 L HA 0.465 4.805 4.340 -0.000 0.000 0.256 78 L C -2.492 174.357 176.870 -0.035 0.000 1.026 78 L CA -2.257 52.593 54.840 0.018 0.000 0.828 78 L CB 1.964 44.066 42.059 0.071 0.000 1.406 78 L HN 0.314 nan 8.230 nan 0.000 0.413 79 P HA 0.102 nan 4.420 nan 0.000 0.266 79 P C -0.566 176.427 177.300 -0.512 0.000 1.195 79 P CA 0.244 63.121 63.100 -0.372 0.000 0.768 79 P CB 0.328 31.613 31.700 -0.692 0.000 0.838 80 M N 2.995 122.435 119.600 -0.266 0.000 3.596 80 M HA 0.168 4.648 4.480 -0.000 0.000 0.219 80 M C -0.417 175.833 176.300 -0.084 0.000 1.471 80 M CA -0.093 55.138 55.300 -0.116 0.000 1.644 80 M CB -0.955 31.639 32.600 -0.011 0.000 1.083 80 M HN 0.189 nan 8.290 nan 0.000 0.579 81 F N 1.177 121.184 119.950 0.095 0.000 2.602 81 F HA 0.208 4.735 4.527 -0.000 0.000 0.385 81 F C 1.620 177.459 175.800 0.065 0.000 1.063 81 F CA 1.099 59.149 58.000 0.084 0.000 1.233 81 F CB -0.185 38.855 39.000 0.065 0.000 1.067 81 F HN 0.779 nan 8.300 nan 0.000 0.564 82 G N 1.485 110.430 108.800 0.241 0.000 2.162 82 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 82 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 82 G C 0.240 175.199 174.900 0.098 0.000 0.976 82 G CA -0.198 44.989 45.100 0.145 0.000 0.655 82 G HN 0.958 nan 8.290 nan 0.000 0.533 83 C N 1.164 120.518 119.300 0.091 0.000 2.624 83 C HA 0.634 5.094 4.460 -0.000 0.000 0.397 83 C C 1.705 176.724 174.990 0.047 0.000 1.331 83 C CA 0.032 59.088 59.018 0.063 0.000 1.716 83 C CB -0.517 27.256 27.740 0.055 0.000 2.452 83 C HN 0.507 nan 8.230 nan 0.000 0.586 84 R N 2.327 122.849 120.500 0.037 0.000 2.508 84 R HA 0.188 4.528 4.340 -0.000 0.000 0.300 84 R C -0.641 175.672 176.300 0.022 0.000 0.970 84 R CA -0.183 55.930 56.100 0.022 0.000 1.102 84 R CB 0.230 30.539 30.300 0.016 0.000 1.246 84 R HN 0.687 nan 8.270 nan 0.000 0.539 85 D N 1.427 121.844 120.400 0.030 0.000 2.441 85 D HA 0.155 4.795 4.640 -0.000 0.000 0.231 85 D C -1.535 174.786 176.300 0.035 0.000 1.073 85 D CA -2.534 51.483 54.000 0.029 0.000 0.850 85 D CB 1.767 42.585 40.800 0.030 0.000 1.062 85 D HN -0.150 nan 8.370 nan 0.000 0.524 86 P HA -0.154 nan 4.420 nan 0.000 0.220 86 P C 1.476 178.800 177.300 0.040 0.000 1.148 86 P CA 0.698 63.824 63.100 0.043 0.000 0.803 86 P CB 0.246 31.973 31.700 0.045 0.000 0.782 87 M N -0.244 119.376 119.600 0.033 0.000 2.229 87 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 87 M C 2.365 178.685 176.300 0.033 0.000 1.063 87 M CA 1.377 56.694 55.300 0.029 0.000 1.114 87 M CB -1.648 30.967 32.600 0.025 0.000 1.387 87 M HN 0.097 nan 8.290 nan 0.000 0.420 88 Q N 0.131 119.954 119.800 0.037 0.000 2.124 88 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 88 Q C 1.976 178.005 176.000 0.050 0.000 0.977 88 Q CA 1.428 57.258 55.803 0.045 0.000 0.850 88 Q CB 0.219 28.985 28.738 0.047 0.000 0.901 88 Q HN 0.334 nan 8.270 nan 0.000 0.429 89 V N 1.061 121.002 119.914 0.045 0.000 2.307 89 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 89 V C 2.328 178.438 176.094 0.028 0.000 1.045 89 V CA 1.478 63.803 62.300 0.042 0.000 1.024 89 V CB -0.557 31.291 31.823 0.042 0.000 0.651 89 V HN 0.388 nan 8.190 nan 0.000 0.449 90 L N -0.430 120.809 121.223 0.027 0.000 2.079 90 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 90 L C 2.811 179.682 176.870 0.001 0.000 1.081 90 L CA 1.659 56.507 54.840 0.013 0.000 0.752 90 L CB -0.675 41.395 42.059 0.020 0.000 0.896 90 L HN 0.270 nan 8.230 nan 0.000 0.433 91 R N -0.301 120.209 120.500 0.017 0.000 2.092 91 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 91 R C 2.168 178.480 176.300 0.020 0.000 1.119 91 R CA 0.920 57.031 56.100 0.019 0.000 0.970 91 R CB -0.244 30.079 30.300 0.037 0.000 0.864 91 R HN 0.333 nan 8.270 nan 0.000 0.440 92 E N 0.932 121.158 120.200 0.044 0.000 2.150 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 92 E C 2.050 178.570 176.600 -0.133 0.000 0.985 92 E CA 0.834 57.276 56.400 0.070 0.000 0.814 92 E CB -0.125 29.681 29.700 0.175 0.000 0.752 92 E HN 0.380 nan 8.360 nan 0.000 0.466 93 I N 0.440 120.939 120.570 -0.119 0.000 2.226 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 93 I C 2.322 178.312 176.117 -0.212 0.000 1.100 93 I CA 0.794 61.984 61.300 -0.184 0.000 1.374 93 I CB -0.269 37.668 38.000 -0.105 0.000 1.057 93 I HN -0.050 nan 8.210 nan 0.000 0.413 94 V N 1.006 120.839 119.914 -0.135 0.000 2.307 94 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 94 V C 2.724 178.721 176.094 -0.161 0.000 1.045 94 V CA 1.981 64.209 62.300 -0.121 0.000 1.024 94 V CB -1.020 30.766 31.823 -0.062 0.000 0.651 94 V HN 0.488 nan 8.190 nan 0.000 0.449 95 A N -0.972 121.765 122.820 -0.139 0.000 1.902 95 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 95 A C 2.436 179.763 177.584 -0.430 0.000 1.181 95 A CA 2.160 54.135 52.037 -0.103 0.000 0.623 95 A CB -1.183 17.903 19.000 0.142 0.000 0.818 95 A HN 0.620 nan 8.150 nan 0.000 0.443 96 C N -0.090 118.640 119.300 -0.950 0.000 2.462 96 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 96 C C 3.207 177.753 174.990 -0.740 0.000 1.253 96 C CA 2.312 60.333 59.018 -1.662 0.000 1.713 96 C CB -1.444 25.248 27.740 -1.746 0.000 2.049 96 C HN 0.742 nan 8.230 nan 0.000 0.477 97 T N -1.045 113.231 114.554 -0.463 0.000 2.881 97 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 97 T C 1.867 176.446 174.700 -0.203 0.000 1.068 97 T CA 1.873 63.814 62.100 -0.265 0.000 1.131 97 T CB -0.529 68.219 68.868 -0.201 0.000 0.871 97 T HN 0.761 nan 8.240 nan 0.000 0.479 98 K N 1.281 121.552 120.400 -0.214 0.000 2.116 98 K HA 0.206 4.526 4.320 -0.000 0.000 0.203 98 K C 2.579 179.074 176.600 -0.176 0.000 1.052 98 K CA 0.888 57.083 56.287 -0.154 0.000 0.952 98 K CB -0.481 31.951 32.500 -0.113 0.000 0.729 98 K HN 0.382 nan 8.250 nan 0.000 0.446 99 A N 0.262 122.952 122.820 -0.218 0.000 1.968 99 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 99 A C 0.399 177.594 177.584 -0.650 0.000 1.169 99 A CA 0.770 52.612 52.037 -0.325 0.000 0.638 99 A CB -0.056 18.885 19.000 -0.098 0.000 0.812 99 A HN 0.281 nan 8.150 nan 0.000 0.446 100 F N -0.428 119.381 119.950 -0.235 0.000 2.622 100 F HA 0.311 4.838 4.527 -0.000 0.000 0.338 100 F C -1.734 173.965 175.800 -0.168 0.000 1.334 100 F CA -1.912 55.978 58.000 -0.183 0.000 1.179 100 F CB 1.512 40.359 39.000 -0.255 0.000 1.471 100 F HN 0.063 nan 8.300 nan 0.000 0.576 101 P HA -0.119 nan 4.420 nan 0.000 0.222 101 P C 0.260 177.527 177.300 -0.055 0.000 1.147 101 P CA 1.391 64.452 63.100 -0.066 0.000 0.790 101 P CB 0.486 32.141 31.700 -0.076 0.000 0.780 102 D N -0.582 119.809 120.400 -0.014 0.000 2.424 102 D HA 0.287 4.927 4.640 -0.000 0.000 0.220 102 D C 0.665 176.949 176.300 -0.026 0.000 1.150 102 D CA -0.006 53.977 54.000 -0.028 0.000 0.831 102 D CB 0.718 41.520 40.800 0.003 0.000 0.981 102 D HN 0.146 nan 8.370 nan 0.000 0.500 103 A N 0.092 122.912 122.820 0.000 0.000 2.311 103 A HA 0.546 4.866 4.320 -0.000 0.000 0.334 103 A C -0.879 176.634 177.584 -0.118 0.000 1.139 103 A CA -0.539 51.505 52.037 0.011 0.000 0.830 103 A CB 0.945 20.041 19.000 0.160 0.000 1.234 103 A HN -0.020 nan 8.150 nan 0.000 0.483 104 Y N 0.023 120.202 120.300 -0.201 0.000 2.309 104 Y HA 0.441 4.991 4.550 -0.000 0.000 0.327 104 Y C 0.257 176.083 175.900 -0.123 0.000 1.172 104 Y CA 0.461 58.414 58.100 -0.244 0.000 1.280 104 Y CB 1.310 39.543 38.460 -0.379 0.000 1.234 104 Y HN 0.332 nan 8.280 nan 0.000 0.512 105 V N 4.536 124.524 119.914 0.125 0.000 2.686 105 V HA 0.583 4.703 4.120 -0.000 0.000 0.306 105 V C -0.769 175.425 176.094 0.166 0.000 1.065 105 V CA -1.174 61.236 62.300 0.182 0.000 0.894 105 V CB 2.015 33.829 31.823 -0.014 0.000 1.004 105 V HN 0.786 nan 8.190 nan 0.000 0.424 106 R N 3.639 124.261 120.500 0.204 0.000 2.750 106 R HA 0.864 5.204 4.340 -0.000 0.000 0.281 106 R C -1.736 174.464 176.300 -0.167 0.000 0.972 106 R CA -0.883 55.190 56.100 -0.044 0.000 0.912 106 R CB 2.314 32.540 30.300 -0.123 0.000 1.187 106 R HN 0.534 nan 8.270 nan 0.000 0.464 107 L N 3.148 124.131 121.223 -0.400 0.000 2.295 107 L HA 0.566 4.906 4.340 -0.000 0.000 0.285 107 L C -0.645 175.972 176.870 -0.422 0.000 1.035 107 L CA -0.433 54.151 54.840 -0.426 0.000 0.806 107 L CB 1.760 43.451 42.059 -0.613 0.000 1.214 107 L HN 0.677 nan 8.230 nan 0.000 0.426 108 V N 2.041 121.759 119.914 -0.327 0.000 3.141 108 V HA 1.069 5.189 4.120 -0.000 0.000 0.312 108 V C -0.735 175.098 176.094 -0.435 0.000 1.157 108 V CA -0.245 61.818 62.300 -0.395 0.000 1.041 108 V CB 1.453 32.979 31.823 -0.495 0.000 1.071 108 V HN 1.175 nan 8.190 nan 0.000 0.441 109 A N 1.332 123.840 122.820 -0.520 0.000 2.455 109 A HA 0.912 5.232 4.320 -0.000 0.000 0.300 109 A C -1.496 175.762 177.584 -0.544 0.000 1.040 109 A CA -0.396 51.397 52.037 -0.407 0.000 0.697 109 A CB 1.387 20.338 19.000 -0.082 0.000 1.265 109 A HN 0.839 nan 8.150 nan 0.000 0.407 110 F N 0.975 120.896 119.950 -0.048 0.000 2.470 110 F HA 0.540 5.067 4.527 -0.000 0.000 0.329 110 F C 0.262 176.041 175.800 -0.034 0.000 1.072 110 F CA -0.651 57.310 58.000 -0.066 0.000 0.989 110 F CB 1.834 40.834 39.000 0.000 0.000 1.193 110 F HN 0.537 nan 8.300 nan 0.000 0.481 111 D N 1.830 122.306 120.400 0.127 0.000 2.440 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.239 111 D C 0.401 176.797 176.300 0.160 0.000 1.084 111 D CA -0.315 53.761 54.000 0.125 0.000 0.843 111 D CB 0.788 41.551 40.800 -0.062 0.000 1.097 111 D HN 0.622 nan 8.370 nan 0.000 0.531 112 N N 3.315 122.132 118.700 0.196 0.000 2.515 112 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 112 N C 0.801 176.368 175.510 0.096 0.000 1.109 112 N CA 0.572 53.704 53.050 0.136 0.000 0.903 112 N CB 0.255 38.830 38.487 0.146 0.000 0.969 112 N HN 0.366 nan 8.380 nan 0.000 0.450 113 Q N 1.152 121.018 119.800 0.110 0.000 2.062 113 Q HA 0.089 4.429 4.340 -0.000 0.000 0.196 113 Q C 1.382 177.419 176.000 0.062 0.000 0.967 113 Q CA 1.221 57.074 55.803 0.084 0.000 0.832 113 Q CB -0.087 28.711 28.738 0.101 0.000 0.899 113 Q HN 0.524 nan 8.270 nan 0.000 0.442 114 K N 0.718 121.155 120.400 0.062 0.000 2.400 114 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 114 K C 0.104 176.721 176.600 0.028 0.000 1.033 114 K CA -0.076 56.234 56.287 0.037 0.000 1.021 114 K CB 0.272 32.787 32.500 0.026 0.000 0.808 114 K HN 0.158 nan 8.250 nan 0.000 0.505 115 Q N 1.159 120.983 119.800 0.040 0.000 2.448 115 Q HA -0.196 4.144 4.340 -0.000 0.000 0.356 115 Q C -1.573 174.440 176.000 0.022 0.000 1.430 115 Q CA 0.131 55.951 55.803 0.028 0.000 1.011 115 Q CB -0.892 27.851 28.738 0.010 0.000 1.203 115 Q HN 0.135 nan 8.270 nan 0.000 0.351 116 V N 1.559 121.502 119.914 0.049 0.000 3.167 116 V HA 0.296 4.416 4.120 -0.000 0.000 0.293 116 V C -1.157 175.011 176.094 0.125 0.000 1.379 116 V CA -0.429 61.906 62.300 0.059 0.000 1.019 116 V CB 2.170 33.995 31.823 0.003 0.000 1.115 116 V HN 0.543 nan 8.190 nan 0.000 0.442 117 Q N 2.953 122.863 119.800 0.182 0.000 2.311 117 Q HA 0.276 4.616 4.340 -0.000 0.000 0.272 117 Q C 0.267 176.178 176.000 -0.147 0.000 1.012 117 Q CA 0.497 56.350 55.803 0.083 0.000 0.891 117 Q CB 0.991 29.741 28.738 0.021 0.000 1.201 117 Q HN 0.789 nan 8.270 nan 0.000 0.391 118 I N 4.197 124.571 120.570 -0.327 0.000 4.018 118 I HA 0.110 4.280 4.170 -0.000 0.000 0.337 118 I C -0.806 175.068 176.117 -0.404 0.000 1.327 118 I CA -0.011 61.004 61.300 -0.476 0.000 1.100 118 I CB 0.510 37.931 38.000 -0.966 0.000 1.025 118 I HN 0.796 nan 8.210 nan 0.000 0.396 119 M N -1.078 118.343 119.600 -0.298 0.000 2.853 119 M HA 0.754 5.234 4.480 -0.000 0.000 0.273 119 M C -0.858 175.362 176.300 -0.133 0.000 1.128 119 M CA -0.460 54.753 55.300 -0.146 0.000 0.814 119 M CB 1.025 33.628 32.600 0.006 0.000 1.667 119 M HN -0.179 nan 8.290 nan 0.000 0.519 120 G N 0.825 109.611 108.800 -0.024 0.000 2.384 120 G HA2 0.636 4.596 3.960 -0.000 0.000 0.300 120 G HA3 0.636 4.596 3.960 -0.000 0.000 0.300 120 G C -2.047 172.915 174.900 0.103 0.000 1.582 120 G CA -0.366 44.689 45.100 -0.076 0.000 0.875 120 G HN 2.069 nan 8.290 nan 0.000 0.628 121 F N -0.661 119.270 119.950 -0.032 0.000 2.744 121 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 121 F C -1.330 174.487 175.800 0.029 0.000 1.144 121 F CA -1.594 56.428 58.000 0.037 0.000 0.938 121 F CB 1.116 40.239 39.000 0.206 0.000 1.292 121 F HN 0.610 nan 8.300 nan 0.000 0.444 122 L N 2.530 123.861 121.223 0.180 0.000 2.416 122 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 122 L C 0.612 177.510 176.870 0.046 0.000 1.161 122 L CA 0.210 55.046 54.840 -0.005 0.000 0.845 122 L CB 1.508 43.461 42.059 -0.176 0.000 1.119 122 L HN 0.801 nan 8.230 nan 0.000 0.464 123 V N 0.876 120.752 119.914 -0.062 0.000 3.612 123 V HA 0.357 4.477 4.120 -0.000 0.000 0.268 123 V C 0.279 176.319 176.094 -0.090 0.000 1.365 123 V CA 0.012 62.290 62.300 -0.038 0.000 1.044 123 V CB -0.314 31.453 31.823 -0.092 0.000 0.820 123 V HN 0.829 nan 8.190 nan 0.000 0.444 124 Q N 1.030 120.748 119.800 -0.137 0.000 2.309 124 Q HA 0.548 4.888 4.340 -0.000 0.000 0.273 124 Q C -1.269 174.542 176.000 -0.316 0.000 1.040 124 Q CA -0.659 55.026 55.803 -0.196 0.000 0.834 124 Q CB 2.864 31.500 28.738 -0.170 0.000 1.345 124 Q HN 0.548 nan 8.270 nan 0.000 0.414 125 R N 4.271 124.521 120.500 -0.417 0.000 2.561 125 R HA 0.555 4.895 4.340 -0.000 0.000 0.297 125 R C -2.548 173.419 176.300 -0.555 0.000 0.969 125 R CA -1.728 53.963 56.100 -0.683 0.000 0.879 125 R CB 1.566 31.473 30.300 -0.655 0.000 1.178 125 R HN 0.439 nan 8.270 nan 0.000 0.445 126 P HA -0.001 nan 4.420 nan 0.000 0.265 126 P C -0.607 176.592 177.300 -0.167 0.000 1.193 126 P CA 0.095 62.991 63.100 -0.340 0.000 0.765 126 P CB 0.817 32.329 31.700 -0.312 0.000 0.823 127 K N 1.364 121.715 120.400 -0.081 0.000 2.280 127 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 127 K C 1.967 178.601 176.600 0.058 0.000 1.047 127 K CA 1.763 58.053 56.287 0.004 0.000 0.942 127 K CB -0.292 32.207 32.500 -0.002 0.000 0.739 127 K HN 0.547 nan 8.250 nan 0.000 0.457 128 S N 0.562 116.284 115.700 0.037 0.000 2.522 128 S HA 0.104 4.574 4.470 -0.000 0.000 0.227 128 S C 0.974 175.648 174.600 0.125 0.000 0.986 128 S CA -0.112 58.128 58.200 0.067 0.000 0.929 128 S CB -0.089 63.140 63.200 0.049 0.000 0.769 128 S HN 0.219 nan 8.310 nan 0.000 0.529 129 A N 2.040 124.960 122.820 0.168 0.000 2.520 129 A HA 0.450 4.770 4.320 -0.000 0.000 0.245 129 A C 0.906 178.718 177.584 0.381 0.000 1.072 129 A CA -0.346 51.876 52.037 0.309 0.000 0.761 129 A CB 0.135 19.335 19.000 0.333 0.000 1.004 129 A HN 0.367 nan 8.150 nan 0.000 0.499 130 R N 1.647 122.309 120.500 0.271 0.000 2.616 130 R HA 0.076 4.415 4.340 -0.000 0.000 0.427 130 R C -0.674 175.673 176.300 0.078 0.000 1.030 130 R CA 0.250 56.405 56.100 0.092 0.000 1.133 130 R CB 0.491 30.813 30.300 0.037 0.000 1.444 130 R HN 0.886 nan 8.270 nan 0.000 0.578 131 D N -0.449 120.112 120.400 0.268 0.000 2.388 131 D HA 0.001 4.641 4.640 -0.000 0.000 0.221 131 D C 0.489 176.960 176.300 0.286 0.000 1.133 131 D CA -0.305 53.825 54.000 0.217 0.000 0.831 131 D CB 0.073 41.014 40.800 0.234 0.000 0.962 131 D HN 0.171 nan 8.370 nan 0.000 0.502 132 W N -0.211 121.139 121.300 0.083 0.000 2.992 132 W HA 0.682 5.342 4.660 -0.000 0.000 0.342 132 W C -0.965 175.558 176.519 0.007 0.000 1.176 132 W CA -0.947 56.439 57.345 0.069 0.000 1.118 132 W CB 0.449 29.993 29.460 0.141 0.000 1.457 132 W HN -0.360 nan 8.180 nan 0.000 0.573 133 Q N 1.845 121.645 119.800 0.000 0.000 2.375 133 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 133 Q C -2.344 173.628 176.000 -0.047 0.000 1.074 133 Q CA -1.899 53.760 55.803 -0.239 0.000 0.808 133 Q CB 2.853 31.464 28.738 -0.210 0.000 1.327 133 Q HN 0.168 nan 8.270 nan 0.000 0.441 134 P HA 0.098 nan 4.420 nan 0.000 0.274 134 P C 0.172 177.480 177.300 0.013 0.000 1.237 134 P CA 0.073 63.208 63.100 0.058 0.000 0.793 134 P CB 0.812 32.500 31.700 -0.021 0.000 0.977 135 A N 3.720 126.577 122.820 0.062 0.000 1.909 135 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 135 A C 1.849 179.425 177.584 -0.013 0.000 1.223 135 A CA 2.909 54.967 52.037 0.035 0.000 0.658 135 A CB -2.123 16.916 19.000 0.065 0.000 0.831 135 A HN 0.782 nan 8.150 nan 0.000 0.462 136 N N 0.247 118.938 118.700 -0.015 0.000 2.430 136 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 136 N C 0.910 176.377 175.510 -0.072 0.000 1.032 136 N CA 1.659 54.690 53.050 -0.032 0.000 0.893 136 N CB -0.359 38.113 38.487 -0.025 0.000 0.957 136 N HN 0.753 nan 8.380 nan 0.000 0.442 137 K N -0.983 119.347 120.400 -0.116 0.000 2.676 137 K HA 0.335 4.655 4.320 -0.000 0.000 0.205 137 K C 0.647 177.094 176.600 -0.254 0.000 1.084 137 K CA -0.542 55.648 56.287 -0.161 0.000 1.057 137 K CB 0.392 32.798 32.500 -0.157 0.000 0.791 137 K HN -0.053 nan 8.250 nan 0.000 0.484 138 R N 1.038 121.338 120.500 -0.335 0.000 2.193 138 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 138 R C 0.298 176.091 176.300 -0.846 0.000 1.055 138 R CA 0.871 56.569 56.100 -0.669 0.000 0.995 138 R CB 0.265 30.073 30.300 -0.820 0.000 0.893 138 R HN 0.378 nan 8.270 nan 0.000 0.459 139 S N -0.603 114.838 115.700 -0.431 0.000 2.548 139 S HA 0.618 5.088 4.470 -0.000 0.000 0.286 139 S C -0.274 174.260 174.600 -0.109 0.000 1.098 139 S CA -0.955 57.117 58.200 -0.213 0.000 0.930 139 S CB 2.192 65.409 63.200 0.027 0.000 1.070 139 S HN -0.018 nan 8.310 nan 0.000 0.480 140 V N 0.000 119.879 119.914 -0.059 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556