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 2o6t_1_I DATA FIRST_RESID 0 DATA SEQUENCE HMATAPRPLR EQYLHFQPIS TRWHDNDIYG HVNNVTYYAF FDTAVNTYLI DATA SEQUENCE ERGGLDIQGG EVIGLVVSSS CDYFAPVAFP QRIEMGLRVA RLGNSSVQYE DATA SEQUENCE LALFLEGQRE ACAAGRFVHV FVERRSSRPV AIPQELRDAL AALQS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.330 175.328 0.004 0.000 0.993 0 H CA 0.000 56.053 56.048 0.009 0.000 1.023 0 H CB 0.000 29.780 29.762 0.030 0.000 1.292 1 M N 0.179 119.793 119.600 0.023 0.000 2.314 1 M HA 0.709 5.189 4.480 -0.000 0.000 0.222 1 M C 1.383 177.686 176.300 0.005 0.000 1.698 1 M CA 0.196 55.494 55.300 -0.003 0.000 1.862 1 M CB 0.212 32.795 32.600 -0.028 0.000 1.220 1 M HN 1.016 nan 8.290 nan 0.000 0.907 2 A N 1.246 124.040 122.820 -0.042 0.000 2.483 2 A HA 0.320 4.640 4.320 -0.000 0.000 0.238 2 A C 0.851 178.512 177.584 0.129 0.000 1.070 2 A CA 0.563 52.569 52.037 -0.052 0.000 0.770 2 A CB -0.269 18.529 19.000 -0.337 0.000 1.008 2 A HN 0.800 nan 8.150 nan 0.000 0.497 3 T N -0.759 113.868 114.554 0.122 0.000 3.010 3 T HA 0.497 4.847 4.350 -0.000 0.000 0.257 3 T C 0.826 175.620 174.700 0.156 0.000 1.020 3 T CA 0.568 62.750 62.100 0.137 0.000 0.938 3 T CB -0.482 68.431 68.868 0.075 0.000 1.049 3 T HN 1.545 nan 8.240 nan 0.000 0.522 4 A N 3.927 126.864 122.820 0.195 0.000 2.609 4 A HA 0.392 4.712 4.320 -0.000 0.000 0.232 4 A C -1.788 175.926 177.584 0.217 0.000 1.041 4 A CA -0.696 51.473 52.037 0.220 0.000 0.753 4 A CB -0.471 18.687 19.000 0.263 0.000 0.966 4 A HN 0.427 nan 8.150 nan 0.000 0.510 5 P HA 0.148 nan 4.420 nan 0.000 0.268 5 P C -0.538 176.628 177.300 -0.223 0.000 1.205 5 P CA 0.034 63.110 63.100 -0.040 0.000 0.771 5 P CB 0.459 32.147 31.700 -0.020 0.000 0.858 6 R N 3.448 123.685 120.500 -0.438 0.000 2.389 6 R HA 0.284 4.624 4.340 -0.000 0.000 0.295 6 R C -1.806 174.328 176.300 -0.276 0.000 1.075 6 R CA -1.286 54.384 56.100 -0.717 0.000 1.005 6 R CB -0.507 29.409 30.300 -0.641 0.000 0.987 6 R HN 0.425 nan 8.270 nan 0.000 0.452 7 P HA 0.060 nan 4.420 nan 0.000 0.272 7 P C -0.713 176.712 177.300 0.207 0.000 1.223 7 P CA -0.101 63.058 63.100 0.098 0.000 0.784 7 P CB 0.614 32.495 31.700 0.301 0.000 0.923 8 L N 1.930 123.303 121.223 0.250 0.000 2.334 8 L HA 0.470 4.810 4.340 -0.000 0.000 0.270 8 L C 1.935 179.045 176.870 0.401 0.000 1.018 8 L CA -0.818 54.182 54.840 0.266 0.000 0.811 8 L CB 1.393 43.519 42.059 0.111 0.000 1.271 8 L HN 0.404 nan 8.230 nan 0.000 0.443 9 R N 0.602 121.218 120.500 0.194 0.000 2.235 9 R HA -0.085 4.255 4.340 -0.000 0.000 0.213 9 R C 1.035 177.517 176.300 0.304 0.000 1.059 9 R CA 0.964 57.143 56.100 0.132 0.000 0.997 9 R CB -0.285 29.591 30.300 -0.706 0.000 0.884 9 R HN 0.714 nan 8.270 nan 0.000 0.462 10 E N 1.738 122.020 120.200 0.137 0.000 2.268 10 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 10 E C 1.442 178.085 176.600 0.073 0.000 0.995 10 E CA 0.918 57.380 56.400 0.104 0.000 0.836 10 E CB -0.272 29.448 29.700 0.034 0.000 0.763 10 E HN 0.545 nan 8.360 nan 0.000 0.491 11 Q N -0.299 119.527 119.800 0.045 0.000 2.437 11 Q HA -0.045 4.295 4.340 -0.000 0.000 0.210 11 Q C -0.234 175.500 176.000 -0.444 0.000 0.972 11 Q CA 0.845 56.525 55.803 -0.205 0.000 0.903 11 Q CB 0.008 28.557 28.738 -0.315 0.000 0.967 11 Q HN 0.313 nan 8.270 nan 0.000 0.486 12 Y N -1.408 118.931 120.300 0.066 0.000 2.487 12 Y HA 0.144 4.693 4.550 -0.000 0.000 0.337 12 Y C 0.593 176.391 175.900 -0.170 0.000 1.076 12 Y CA -0.827 57.213 58.100 -0.101 0.000 1.115 12 Y CB 1.073 39.408 38.460 -0.207 0.000 1.235 12 Y HN -0.138 nan 8.280 nan 0.000 0.468 13 L N 0.658 121.817 121.223 -0.107 0.000 2.470 13 L HA 0.120 4.460 4.340 -0.000 0.000 0.219 13 L C -0.249 176.585 176.870 -0.060 0.000 1.071 13 L CA 0.947 55.754 54.840 -0.055 0.000 0.850 13 L CB -0.418 41.612 42.059 -0.047 0.000 1.040 13 L HN 0.727 nan 8.230 nan 0.000 0.475 14 H N -1.155 117.692 119.070 -0.373 0.000 2.679 14 H HA 0.512 5.068 4.556 -0.000 0.000 0.360 14 H C -1.426 173.561 175.328 -0.569 0.000 1.105 14 H CA -0.569 55.306 56.048 -0.288 0.000 1.196 14 H CB 1.369 30.968 29.762 -0.272 0.000 1.636 14 H HN -0.208 nan 8.280 nan 0.000 0.531 15 F N 2.413 122.038 119.950 -0.542 0.000 2.508 15 F HA 0.403 4.930 4.527 -0.000 0.000 0.325 15 F C -0.234 175.342 175.800 -0.373 0.000 1.090 15 F CA -0.634 57.167 58.000 -0.332 0.000 0.945 15 F CB 2.214 41.105 39.000 -0.183 0.000 1.156 15 F HN 0.468 nan 8.300 nan 0.000 0.463 16 Q N 4.966 124.783 119.800 0.029 0.000 2.275 16 Q HA 0.368 4.708 4.340 -0.000 0.000 0.266 16 Q C -2.849 173.189 176.000 0.064 0.000 1.002 16 Q CA -2.303 53.532 55.803 0.053 0.000 0.761 16 Q CB 2.676 31.485 28.738 0.119 0.000 1.255 16 Q HN 0.231 nan 8.270 nan 0.000 0.446 17 P HA 0.194 nan 4.420 nan 0.000 0.271 17 P C -0.698 176.601 177.300 -0.002 0.000 1.218 17 P CA 0.160 63.268 63.100 0.013 0.000 0.780 17 P CB 1.028 32.736 31.700 0.014 0.000 0.901 18 I N 1.288 121.822 120.570 -0.059 0.000 2.586 18 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 18 I C 0.122 176.193 176.117 -0.076 0.000 1.147 18 I CA -0.676 60.581 61.300 -0.071 0.000 1.047 18 I CB 2.107 39.987 38.000 -0.200 0.000 1.244 18 I HN 0.276 nan 8.210 nan 0.000 0.429 19 S N 2.967 118.677 115.700 0.016 0.000 2.548 19 S HA 0.337 4.807 4.470 -0.000 0.000 0.277 19 S C 0.303 174.972 174.600 0.116 0.000 1.315 19 S CA -0.720 57.514 58.200 0.056 0.000 1.050 19 S CB 0.885 64.140 63.200 0.091 0.000 0.918 19 S HN 0.688 nan 8.310 nan 0.000 0.497 20 T N 1.163 115.811 114.554 0.156 0.000 2.913 20 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 20 T C -0.083 174.879 174.700 0.435 0.000 1.029 20 T CA -0.830 61.447 62.100 0.295 0.000 1.104 20 T CB 0.301 69.343 68.868 0.291 0.000 0.964 20 T HN 0.705 nan 8.240 nan 0.000 0.532 21 R N 0.897 121.559 120.500 0.270 0.000 2.778 21 R HA 0.257 4.597 4.340 -0.000 0.000 0.277 21 R C 1.069 177.093 176.300 -0.460 0.000 0.977 21 R CA -1.078 55.039 56.100 0.029 0.000 0.950 21 R CB 1.155 31.485 30.300 0.049 0.000 1.165 21 R HN 0.897 nan 8.270 nan 0.000 0.474 22 W N 3.202 123.872 121.300 -1.051 0.000 2.290 22 W HA -0.321 4.339 4.660 0.000 0.000 0.328 22 W C 0.947 177.175 176.519 -0.485 0.000 1.272 22 W CA 1.974 58.573 57.345 -1.243 0.000 1.262 22 W CB -0.109 28.965 29.460 -0.643 0.000 1.151 22 W HN 0.708 nan 8.180 nan 0.000 0.473 23 H N 0.460 119.363 119.070 -0.278 0.000 2.566 23 H HA -0.040 4.516 4.556 -0.000 0.000 0.280 23 H C 1.247 176.433 175.328 -0.236 0.000 1.042 23 H CA 0.216 56.117 56.048 -0.244 0.000 1.168 23 H CB -0.101 29.668 29.762 0.011 0.000 1.340 23 H HN 0.034 nan 8.280 nan 0.000 0.597 24 D N 0.198 120.498 120.400 -0.167 0.000 2.117 24 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 24 D C 0.334 176.558 176.300 -0.125 0.000 0.982 24 D CA 0.684 54.611 54.000 -0.122 0.000 0.828 24 D CB -0.079 40.732 40.800 0.019 0.000 0.967 24 D HN 0.354 nan 8.370 nan 0.000 0.464 25 N N 2.148 120.752 118.700 -0.159 0.000 2.492 25 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 25 N C 0.022 175.455 175.510 -0.128 0.000 1.215 25 N CA 0.134 53.100 53.050 -0.140 0.000 0.923 25 N CB 0.896 39.243 38.487 -0.233 0.000 1.092 25 N HN 0.212 nan 8.380 nan 0.000 0.448 26 D N -0.305 120.041 120.400 -0.090 0.000 2.564 26 D HA 0.141 4.781 4.640 -0.000 0.000 0.273 26 D C 1.304 177.525 176.300 -0.132 0.000 1.192 26 D CA -0.689 53.249 54.000 -0.104 0.000 1.080 26 D CB 0.401 41.121 40.800 -0.134 0.000 1.160 26 D HN 0.401 nan 8.370 nan 0.000 0.607 27 I N -1.055 119.387 120.570 -0.214 0.000 2.502 27 I HA -0.284 3.886 4.170 -0.000 0.000 0.258 27 I C 0.703 176.746 176.117 -0.123 0.000 1.172 27 I CA 1.285 62.455 61.300 -0.217 0.000 1.430 27 I CB -0.052 37.765 38.000 -0.305 0.000 1.086 27 I HN 0.273 nan 8.210 nan 0.000 0.440 28 Y N 0.843 121.122 120.300 -0.033 0.000 2.466 28 Y HA 0.346 4.896 4.550 -0.000 0.000 0.272 28 Y C 1.881 177.717 175.900 -0.106 0.000 1.169 28 Y CA -0.073 58.010 58.100 -0.027 0.000 1.285 28 Y CB -0.197 38.277 38.460 0.024 0.000 1.078 28 Y HN 0.304 nan 8.280 nan 0.000 0.523 29 G N -1.077 107.698 108.800 -0.043 0.000 2.194 29 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 29 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 29 G C 0.124 174.789 174.900 -0.393 0.000 0.987 29 G CA -0.019 44.927 45.100 -0.256 0.000 0.635 29 G HN 0.427 nan 8.290 nan 0.000 0.520 30 H N -0.754 118.346 119.070 0.049 0.000 2.737 30 H HA 0.552 5.108 4.556 -0.000 0.000 0.358 30 H C 0.280 175.636 175.328 0.047 0.000 1.187 30 H CA -0.499 55.583 56.048 0.057 0.000 1.221 30 H CB 1.484 31.294 29.762 0.080 0.000 1.799 30 H HN 0.073 nan 8.280 nan 0.000 0.568 31 V N 2.479 122.517 119.914 0.207 0.000 2.509 31 V HA -0.135 3.985 4.120 -0.000 0.000 0.297 31 V C 1.174 177.351 176.094 0.138 0.000 1.014 31 V CA 0.152 62.521 62.300 0.114 0.000 1.127 31 V CB -0.456 31.399 31.823 0.053 0.000 0.925 31 V HN 0.633 nan 8.190 nan 0.000 0.480 32 N N 5.097 123.812 118.700 0.025 0.000 2.441 32 N HA -0.040 4.700 4.740 -0.000 0.000 0.251 32 N C 1.467 177.013 175.510 0.059 0.000 1.242 32 N CA 0.202 53.252 53.050 -0.001 0.000 0.898 32 N CB 0.517 38.953 38.487 -0.084 0.000 1.100 32 N HN 0.866 nan 8.380 nan 0.000 0.443 33 N N 2.866 121.542 118.700 -0.039 0.000 2.205 33 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 33 N C 1.369 176.956 175.510 0.128 0.000 1.015 33 N CA 1.260 54.224 53.050 -0.143 0.000 0.862 33 N CB -0.354 37.792 38.487 -0.567 0.000 0.986 33 N HN 0.272 nan 8.380 nan 0.000 0.429 34 V N 1.395 121.343 119.914 0.057 0.000 2.427 34 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 34 V C 2.421 178.500 176.094 -0.025 0.000 1.051 34 V CA 2.003 64.352 62.300 0.081 0.000 1.048 34 V CB -1.043 30.766 31.823 -0.024 0.000 0.666 34 V HN 0.407 nan 8.190 nan 0.000 0.456 35 T N -0.740 113.709 114.554 -0.175 0.000 2.881 35 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 35 T C 1.706 175.921 174.700 -0.808 0.000 1.068 35 T CA 1.565 63.352 62.100 -0.522 0.000 1.131 35 T CB -0.396 68.124 68.868 -0.580 0.000 0.871 35 T HN 0.499 nan 8.240 nan 0.000 0.479 36 Y N -0.077 119.936 120.300 -0.478 0.000 2.256 36 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 36 Y C 2.010 177.422 175.900 -0.813 0.000 1.155 36 Y CA 0.829 58.645 58.100 -0.472 0.000 1.203 36 Y CB -0.651 37.538 38.460 -0.452 0.000 0.980 36 Y HN 0.343 nan 8.280 nan 0.000 0.530 37 Y N -1.487 118.510 120.300 -0.505 0.000 2.314 37 Y HA -0.108 4.442 4.550 -0.000 0.000 0.293 37 Y C 2.445 178.162 175.900 -0.307 0.000 1.129 37 Y CA 0.525 58.310 58.100 -0.525 0.000 1.201 37 Y CB -0.348 37.919 38.460 -0.323 0.000 0.999 37 Y HN 0.075 nan 8.280 nan 0.000 0.541 38 A N -0.189 122.517 122.820 -0.189 0.000 1.969 38 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 38 A C 1.726 179.286 177.584 -0.039 0.000 1.169 38 A CA 1.186 53.119 52.037 -0.174 0.000 0.635 38 A CB -0.967 17.864 19.000 -0.280 0.000 0.810 38 A HN 0.391 nan 8.150 nan 0.000 0.445 39 F N -0.776 119.165 119.950 -0.015 0.000 2.134 39 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 39 F C 2.048 178.002 175.800 0.256 0.000 1.097 39 F CA 0.336 58.383 58.000 0.077 0.000 1.264 39 F CB -1.179 37.845 39.000 0.040 0.000 1.001 39 F HN 0.198 nan 8.300 nan 0.000 0.479 40 F N 0.604 120.671 119.950 0.195 0.000 2.069 40 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 40 F C 2.461 178.333 175.800 0.120 0.000 1.113 40 F CA 1.250 59.350 58.000 0.166 0.000 1.214 40 F CB -1.414 37.682 39.000 0.161 0.000 0.978 40 F HN -0.002 nan 8.300 nan 0.000 0.474 41 D N -0.429 120.068 120.400 0.161 0.000 2.144 41 D HA -0.130 4.509 4.640 -0.000 0.000 0.199 41 D C 2.204 178.579 176.300 0.126 0.000 0.984 41 D CA 1.594 55.600 54.000 0.010 0.000 0.834 41 D CB -0.209 40.542 40.800 -0.081 0.000 0.955 41 D HN 0.154 nan 8.370 nan 0.000 0.465 42 T N -0.175 114.477 114.554 0.164 0.000 2.737 42 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 42 T C 1.909 176.720 174.700 0.186 0.000 1.038 42 T CA 1.488 63.691 62.100 0.172 0.000 1.144 42 T CB -0.368 68.624 68.868 0.207 0.000 0.866 42 T HN 0.196 nan 8.240 nan 0.000 0.434 43 A N 1.050 123.996 122.820 0.210 0.000 1.865 43 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 43 A C 2.588 180.272 177.584 0.166 0.000 1.191 43 A CA 1.584 53.734 52.037 0.189 0.000 0.623 43 A CB -1.171 17.930 19.000 0.168 0.000 0.826 43 A HN 0.328 nan 8.150 nan 0.000 0.444 44 V N 1.044 121.025 119.914 0.111 0.000 2.255 44 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 44 V C 2.376 178.561 176.094 0.152 0.000 1.051 44 V CA 2.260 64.554 62.300 -0.010 0.000 1.018 44 V CB -0.921 30.741 31.823 -0.268 0.000 0.641 44 V HN 0.580 nan 8.190 nan 0.000 0.445 45 N N -0.185 118.625 118.700 0.184 0.000 2.188 45 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 45 N C 1.886 177.496 175.510 0.166 0.000 1.018 45 N CA 1.908 55.077 53.050 0.197 0.000 0.858 45 N CB -0.412 38.182 38.487 0.180 0.000 0.989 45 N HN 0.476 nan 8.380 nan 0.000 0.426 46 T N 0.549 115.202 114.554 0.166 0.000 2.720 46 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 46 T C 1.735 176.520 174.700 0.141 0.000 1.037 46 T CA 1.032 63.221 62.100 0.148 0.000 1.144 46 T CB -0.452 68.518 68.868 0.170 0.000 0.864 46 T HN 0.313 nan 8.240 nan 0.000 0.444 47 Y N 1.790 122.122 120.300 0.052 0.000 2.114 47 Y HA -0.075 4.475 4.550 -0.000 0.000 0.284 47 Y C 2.075 177.980 175.900 0.010 0.000 1.143 47 Y CA 1.174 59.258 58.100 -0.026 0.000 1.135 47 Y CB -0.481 37.903 38.460 -0.127 0.000 0.980 47 Y HN 0.102 nan 8.280 nan 0.000 0.499 48 L N -0.425 120.876 121.223 0.131 0.000 2.042 48 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 48 L C 2.375 179.235 176.870 -0.017 0.000 1.076 48 L CA 1.633 56.519 54.840 0.077 0.000 0.749 48 L CB -0.710 41.486 42.059 0.229 0.000 0.893 48 L HN 0.312 nan 8.230 nan 0.000 0.432 49 I N -0.218 120.362 120.570 0.016 0.000 2.163 49 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 49 I C 2.503 178.589 176.117 -0.052 0.000 1.081 49 I CA 1.458 62.759 61.300 0.002 0.000 1.353 49 I CB -0.240 37.781 38.000 0.035 0.000 1.054 49 I HN 0.246 nan 8.210 nan 0.000 0.407 50 E N 0.166 120.317 120.200 -0.082 0.000 2.158 50 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 50 E C 2.031 178.524 176.600 -0.178 0.000 0.982 50 E CA 0.667 57.010 56.400 -0.094 0.000 0.823 50 E CB 0.144 29.820 29.700 -0.039 0.000 0.766 50 E HN 0.375 nan 8.360 nan 0.000 0.468 51 R N -0.623 119.660 120.500 -0.362 0.000 2.316 51 R HA 0.129 4.469 4.340 -0.000 0.000 0.201 51 R C 1.788 177.904 176.300 -0.306 0.000 0.888 51 R CA 0.720 56.566 56.100 -0.422 0.000 1.041 51 R CB 0.431 30.249 30.300 -0.803 0.000 1.115 51 R HN 0.128 nan 8.270 nan 0.000 0.559 52 G N -0.389 108.251 108.800 -0.266 0.000 3.159 52 G HA2 0.265 4.225 3.960 -0.000 0.000 0.232 52 G HA3 0.265 4.225 3.960 -0.000 0.000 0.232 52 G C 0.783 175.632 174.900 -0.086 0.000 1.116 52 G CA 0.308 45.324 45.100 -0.140 0.000 0.767 52 G HN 0.355 nan 8.290 nan 0.000 0.547 53 G N -0.063 108.690 108.800 -0.077 0.000 2.153 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 53 G C 0.415 175.302 174.900 -0.020 0.000 0.994 53 G CA 0.253 45.326 45.100 -0.044 0.000 0.698 53 G HN 0.834 nan 8.290 nan 0.000 0.521 54 L N 1.161 122.381 121.223 -0.005 0.000 2.601 54 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 54 L C 0.206 177.094 176.870 0.030 0.000 1.219 54 L CA 0.253 55.111 54.840 0.031 0.000 0.915 54 L CB 0.750 42.855 42.059 0.076 0.000 1.160 54 L HN 0.211 nan 8.230 nan 0.000 0.494 55 D N 4.843 125.262 120.400 0.031 0.000 2.473 55 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 55 D C 1.164 177.485 176.300 0.036 0.000 1.089 55 D CA -0.301 53.716 54.000 0.027 0.000 0.883 55 D CB 0.385 41.197 40.800 0.019 0.000 1.029 55 D HN 0.555 nan 8.370 nan 0.000 0.517 56 I N 0.145 120.739 120.570 0.039 0.000 2.676 56 I HA -0.113 4.057 4.170 -0.000 0.000 0.259 56 I C 1.324 177.460 176.117 0.031 0.000 1.194 56 I CA 0.411 61.736 61.300 0.040 0.000 1.473 56 I CB 0.033 38.060 38.000 0.045 0.000 1.096 56 I HN 0.167 nan 8.210 nan 0.000 0.443 57 Q N 1.855 121.671 119.800 0.026 0.000 2.096 57 Q HA 0.079 4.419 4.340 -0.000 0.000 0.197 57 Q C 2.028 178.040 176.000 0.019 0.000 0.964 57 Q CA 1.819 57.634 55.803 0.021 0.000 0.838 57 Q CB 0.054 28.803 28.738 0.019 0.000 0.906 57 Q HN 0.711 nan 8.270 nan 0.000 0.444 58 G N -0.548 108.263 108.800 0.019 0.000 3.581 58 G HA2 0.252 4.212 3.960 -0.000 0.000 0.248 58 G HA3 0.252 4.212 3.960 -0.000 0.000 0.248 58 G C 0.485 175.396 174.900 0.018 0.000 1.037 58 G CA 0.247 45.357 45.100 0.017 0.000 0.902 58 G HN 0.326 nan 8.290 nan 0.000 0.512 59 G N 0.151 108.965 108.800 0.023 0.000 2.544 59 G HA2 0.377 4.337 3.960 -0.000 0.000 0.242 59 G HA3 0.377 4.337 3.960 -0.000 0.000 0.242 59 G C 0.383 175.301 174.900 0.030 0.000 1.247 59 G CA -0.177 44.938 45.100 0.026 0.000 0.840 59 G HN 0.263 nan 8.290 nan 0.000 0.578 60 E N -0.619 119.598 120.200 0.029 0.000 2.415 60 E HA 0.092 4.442 4.350 -0.000 0.000 0.197 60 E C 0.152 176.778 176.600 0.044 0.000 1.007 60 E CA 0.064 56.482 56.400 0.030 0.000 0.890 60 E CB 0.751 30.464 29.700 0.021 0.000 0.891 60 E HN 0.174 nan 8.360 nan 0.000 0.496 61 V N 3.018 122.967 119.914 0.059 0.000 2.409 61 V HA 0.359 4.478 4.120 -0.000 0.000 0.291 61 V C -0.131 176.056 176.094 0.155 0.000 1.020 61 V CA -0.728 61.633 62.300 0.101 0.000 0.848 61 V CB 1.296 33.172 31.823 0.088 0.000 0.990 61 V HN 0.116 nan 8.190 nan 0.000 0.430 62 I N 1.519 122.182 120.570 0.155 0.000 2.957 62 I HA 0.985 5.155 4.170 -0.000 0.000 0.310 62 I C 0.317 176.396 176.117 -0.063 0.000 1.063 62 I CA -0.887 60.477 61.300 0.107 0.000 1.033 62 I CB 2.416 40.428 38.000 0.020 0.000 1.230 62 I HN 0.620 nan 8.210 nan 0.000 0.447 63 G N 4.463 113.023 108.800 -0.399 0.000 2.347 63 G HA2 0.585 4.545 3.960 -0.000 0.000 0.314 63 G HA3 0.585 4.545 3.960 -0.000 0.000 0.314 63 G C -0.793 173.760 174.900 -0.578 0.000 1.126 63 G CA -0.612 43.788 45.100 -1.167 0.000 0.929 63 G HN 0.534 nan 8.290 nan 0.000 0.441 64 L N 2.600 123.631 121.223 -0.320 0.000 2.307 64 L HA 0.342 4.682 4.340 -0.000 0.000 0.282 64 L C 0.063 177.050 176.870 0.195 0.000 1.051 64 L CA -1.052 53.775 54.840 -0.023 0.000 0.804 64 L CB 1.980 44.021 42.059 -0.030 0.000 1.197 64 L HN 0.142 nan 8.230 nan 0.000 0.431 65 V N 4.064 124.118 119.914 0.233 0.000 2.488 65 V HA 0.043 4.163 4.120 -0.000 0.000 0.277 65 V C 0.893 177.061 176.094 0.124 0.000 1.046 65 V CA -0.191 62.251 62.300 0.236 0.000 0.986 65 V CB 1.335 33.223 31.823 0.109 0.000 0.989 65 V HN 0.729 nan 8.190 nan 0.000 0.475 66 V N 1.444 121.441 119.914 0.137 0.000 3.570 66 V HA 0.419 4.538 4.120 -0.000 0.000 0.257 66 V C 0.573 176.714 176.094 0.079 0.000 1.272 66 V CA 0.760 63.109 62.300 0.083 0.000 1.079 66 V CB 0.342 32.209 31.823 0.073 0.000 0.829 66 V HN 0.870 nan 8.190 nan 0.000 0.454 67 S N 0.278 116.050 115.700 0.121 0.000 2.567 67 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 67 S C -0.669 174.041 174.600 0.184 0.000 1.152 67 S CA 0.209 58.474 58.200 0.109 0.000 0.835 67 S CB 1.896 65.150 63.200 0.090 0.000 1.115 67 S HN 1.752 nan 8.310 nan 0.000 0.459 68 S N 0.014 115.809 115.700 0.158 0.000 2.567 68 S HA 0.909 5.378 4.470 -0.000 0.000 0.270 68 S C -0.879 173.882 174.600 0.268 0.000 1.152 68 S CA -0.150 58.216 58.200 0.276 0.000 0.835 68 S CB 1.088 64.423 63.200 0.226 0.000 1.115 68 S HN 2.328 nan 8.310 nan 0.000 0.459 69 S N -0.383 115.561 115.700 0.406 0.000 2.565 69 S HA 0.836 5.306 4.470 -0.000 0.000 0.269 69 S C -1.144 173.648 174.600 0.321 0.000 1.153 69 S CA -0.805 57.598 58.200 0.339 0.000 0.835 69 S CB 1.219 64.530 63.200 0.185 0.000 1.122 69 S HN 1.783 nan 8.310 nan 0.000 0.462 70 C N 1.469 120.839 119.300 0.116 0.000 2.880 70 C HA 0.782 5.242 4.460 -0.000 0.000 0.320 70 C C -1.985 172.740 174.990 -0.442 0.000 1.176 70 C CA -0.278 58.590 59.018 -0.251 0.000 1.390 70 C CB 0.971 28.243 27.740 -0.780 0.000 1.846 70 C HN 1.014 nan 8.230 nan 0.000 0.478 71 D N 2.433 122.467 120.400 -0.610 0.000 2.362 71 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 71 D C -1.340 174.225 176.300 -1.225 0.000 1.050 71 D CA 0.123 53.674 54.000 -0.748 0.000 0.839 71 D CB 1.127 41.582 40.800 -0.575 0.000 1.283 71 D HN 0.515 nan 8.370 nan 0.000 0.477 72 Y N 1.421 121.253 120.300 -0.779 0.000 2.328 72 Y HA 0.303 4.853 4.550 -0.000 0.000 0.337 72 Y C 0.527 176.005 175.900 -0.705 0.000 0.966 72 Y CA -0.682 57.003 58.100 -0.693 0.000 1.136 72 Y CB 0.891 39.063 38.460 -0.479 0.000 1.170 72 Y HN 0.375 nan 8.280 nan 0.000 0.470 73 F N 0.926 120.857 119.950 -0.031 0.000 2.500 73 F HA 0.541 5.068 4.527 -0.000 0.000 0.285 73 F C 0.961 176.756 175.800 -0.008 0.000 1.088 73 F CA 0.185 58.173 58.000 -0.020 0.000 1.432 73 F CB 0.492 39.471 39.000 -0.036 0.000 1.131 73 F HN 0.463 nan 8.300 nan 0.000 0.582 74 A N 0.318 123.226 122.820 0.145 0.000 2.566 74 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 74 A C -2.814 174.808 177.584 0.063 0.000 1.059 74 A CA -1.337 50.745 52.037 0.075 0.000 0.691 74 A CB 0.663 19.714 19.000 0.086 0.000 1.282 74 A HN -0.153 nan 8.150 nan 0.000 0.401 75 P HA 0.490 nan 4.420 nan 0.000 0.277 75 P C -0.123 177.225 177.300 0.080 0.000 1.240 75 P CA -0.089 63.003 63.100 -0.015 0.000 0.798 75 P CB 1.358 32.817 31.700 -0.403 0.000 0.979 76 V N -1.776 118.258 119.914 0.200 0.000 3.158 76 V HA 0.998 5.118 4.120 -0.000 0.000 0.315 76 V C -0.735 175.498 176.094 0.231 0.000 1.148 76 V CA -1.320 61.090 62.300 0.184 0.000 1.042 76 V CB 1.340 33.250 31.823 0.145 0.000 1.101 76 V HN 0.814 nan 8.190 nan 0.000 0.448 77 A N 1.121 124.047 122.820 0.178 0.000 2.549 77 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 77 A C -1.010 176.641 177.584 0.111 0.000 1.061 77 A CA -0.595 51.536 52.037 0.158 0.000 0.690 77 A CB 1.416 20.499 19.000 0.139 0.000 1.287 77 A HN 1.627 nan 8.150 nan 0.000 0.402 78 F N 3.986 123.923 119.950 -0.022 0.000 2.563 78 F HA 0.488 5.015 4.527 -0.000 0.000 0.363 78 F C -1.524 174.266 175.800 -0.016 0.000 1.123 78 F CA -1.040 56.949 58.000 -0.019 0.000 1.307 78 F CB 1.093 40.059 39.000 -0.056 0.000 1.115 78 F HN 0.319 nan 8.300 nan 0.000 0.592 79 P HA 0.092 nan 4.420 nan 0.000 0.262 79 P C -0.865 176.226 177.300 -0.347 0.000 1.651 79 P CA -0.029 62.418 63.100 -1.087 0.000 1.119 79 P CB 0.213 31.110 31.700 -1.339 0.000 1.552 80 Q N 0.944 120.644 119.800 -0.166 0.000 2.479 80 Q HA 0.107 4.447 4.340 -0.000 0.000 0.267 80 Q C 0.148 176.117 176.000 -0.052 0.000 1.071 80 Q CA 0.433 56.190 55.803 -0.076 0.000 0.935 80 Q CB 0.565 29.293 28.738 -0.018 0.000 1.295 80 Q HN 0.188 nan 8.270 nan 0.000 0.476 81 R N 1.452 121.928 120.500 -0.040 0.000 2.265 81 R HA 0.428 4.768 4.340 -0.000 0.000 0.319 81 R C -0.512 175.768 176.300 -0.033 0.000 1.006 81 R CA -0.391 55.688 56.100 -0.035 0.000 0.880 81 R CB 0.354 30.637 30.300 -0.028 0.000 1.077 81 R HN 0.438 nan 8.270 nan 0.000 0.454 82 I N -2.365 118.164 120.570 -0.068 0.000 3.002 82 I HA 0.591 4.761 4.170 -0.000 0.000 0.310 82 I C -0.760 175.312 176.117 -0.076 0.000 1.087 82 I CA -0.815 60.434 61.300 -0.085 0.000 1.017 82 I CB 2.344 40.222 38.000 -0.202 0.000 1.226 82 I HN 0.535 nan 8.210 nan 0.000 0.443 83 E N 3.563 123.765 120.200 0.003 0.000 2.274 83 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 83 E C -1.562 175.145 176.600 0.178 0.000 0.891 83 E CA -0.893 55.563 56.400 0.093 0.000 0.784 83 E CB 1.342 31.128 29.700 0.144 0.000 1.225 83 E HN 0.581 nan 8.360 nan 0.000 0.412 84 M N 2.349 122.024 119.600 0.125 0.000 2.180 84 M HA 0.363 4.843 4.480 -0.000 0.000 0.358 84 M C 0.451 176.821 176.300 0.116 0.000 1.233 84 M CA -0.356 55.014 55.300 0.116 0.000 1.114 84 M CB 0.703 33.349 32.600 0.078 0.000 1.594 84 M HN 0.590 nan 8.290 nan 0.000 0.467 85 G N 2.830 111.635 108.800 0.009 0.000 2.389 85 G HA2 0.659 4.619 3.960 -0.000 0.000 0.328 85 G HA3 0.659 4.619 3.960 -0.000 0.000 0.328 85 G C -1.609 173.080 174.900 -0.350 0.000 1.133 85 G CA -0.382 44.474 45.100 -0.405 0.000 0.891 85 G HN 0.614 nan 8.290 nan 0.000 0.485 86 L N 1.002 122.078 121.223 -0.245 0.000 2.401 86 L HA 0.868 5.208 4.340 -0.000 0.000 0.266 86 L C -0.359 176.533 176.870 0.038 0.000 0.991 86 L CA -0.951 53.871 54.840 -0.030 0.000 0.818 86 L CB 2.216 44.225 42.059 -0.083 0.000 1.321 86 L HN 0.666 nan 8.230 nan 0.000 0.413 87 R N 2.985 123.531 120.500 0.076 0.000 2.707 87 R HA 0.743 5.083 4.340 -0.000 0.000 0.272 87 R C -2.010 174.274 176.300 -0.028 0.000 1.011 87 R CA -0.717 55.365 56.100 -0.030 0.000 0.893 87 R CB 2.216 32.446 30.300 -0.117 0.000 1.233 87 R HN 0.503 nan 8.270 nan 0.000 0.464 88 V N 3.318 123.190 119.914 -0.070 0.000 2.407 88 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 88 V C 0.732 176.755 176.094 -0.118 0.000 1.037 88 V CA 0.224 62.457 62.300 -0.112 0.000 0.900 88 V CB 1.245 32.999 31.823 -0.115 0.000 0.983 88 V HN 1.008 nan 8.190 nan 0.000 0.459 89 A N 5.453 128.192 122.820 -0.135 0.000 2.115 89 A HA 0.328 4.648 4.320 -0.000 0.000 0.211 89 A C 1.026 178.549 177.584 -0.101 0.000 1.169 89 A CA 0.374 52.347 52.037 -0.107 0.000 0.787 89 A CB 0.258 19.203 19.000 -0.091 0.000 0.858 89 A HN 0.625 nan 8.150 nan 0.000 0.474 90 R N -0.459 119.965 120.500 -0.127 0.000 2.522 90 R HA 0.432 4.772 4.340 -0.000 0.000 0.273 90 R C -2.578 173.651 176.300 -0.118 0.000 1.133 90 R CA -0.564 55.475 56.100 -0.101 0.000 0.969 90 R CB 1.365 31.614 30.300 -0.084 0.000 1.235 90 R HN 0.212 nan 8.270 nan 0.000 0.433 91 L N 3.716 124.889 121.223 -0.084 0.000 2.343 91 L HA 0.737 5.077 4.340 -0.000 0.000 0.278 91 L C -0.510 176.334 176.870 -0.044 0.000 0.996 91 L CA -0.032 54.764 54.840 -0.073 0.000 0.831 91 L CB 1.699 43.720 42.059 -0.063 0.000 1.232 91 L HN 0.735 nan 8.230 nan 0.000 0.413 92 G N 2.925 111.708 108.800 -0.027 0.000 2.820 92 G HA2 0.174 4.134 3.960 -0.000 0.000 0.291 92 G HA3 0.174 4.134 3.960 -0.000 0.000 0.291 92 G C 0.287 175.186 174.900 -0.001 0.000 1.323 92 G CA -0.233 44.861 45.100 -0.009 0.000 1.055 92 G HN 0.713 nan 8.290 nan 0.000 0.520 93 N N -1.307 117.397 118.700 0.006 0.000 2.106 93 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 93 N C 1.680 177.203 175.510 0.023 0.000 1.029 93 N CA 1.798 54.851 53.050 0.005 0.000 0.848 93 N CB 0.096 38.587 38.487 0.007 0.000 1.007 93 N HN 0.404 nan 8.380 nan 0.000 0.423 94 S N -0.753 114.981 115.700 0.057 0.000 2.819 94 S HA 0.205 4.675 4.470 -0.000 0.000 0.249 94 S C -0.101 174.618 174.600 0.199 0.000 1.030 94 S CA -0.527 57.744 58.200 0.118 0.000 1.052 94 S CB 0.143 63.406 63.200 0.105 0.000 1.017 94 S HN 0.326 nan 8.310 nan 0.000 0.576 95 S N -0.064 115.721 115.700 0.141 0.000 2.651 95 S HA 0.858 5.328 4.470 -0.000 0.000 0.279 95 S C -1.215 173.428 174.600 0.072 0.000 1.148 95 S CA -0.663 57.626 58.200 0.148 0.000 0.837 95 S CB 1.730 64.976 63.200 0.077 0.000 1.138 95 S HN 0.903 nan 8.310 nan 0.000 0.478 96 V N 0.738 120.652 119.914 -0.000 0.000 2.817 96 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 96 V C -1.582 174.254 176.094 -0.431 0.000 1.151 96 V CA -0.323 61.845 62.300 -0.220 0.000 0.929 96 V CB 1.887 33.549 31.823 -0.269 0.000 1.030 96 V HN 1.095 nan 8.190 nan 0.000 0.427 97 Q N 4.491 124.055 119.800 -0.393 0.000 2.278 97 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 97 Q C -1.778 173.932 176.000 -0.483 0.000 0.928 97 Q CA -0.497 55.082 55.803 -0.373 0.000 0.932 97 Q CB 1.296 29.929 28.738 -0.175 0.000 1.221 97 Q HN 0.763 nan 8.270 nan 0.000 0.434 98 Y N 1.719 121.811 120.300 -0.346 0.000 2.361 98 Y HA 0.331 4.881 4.550 -0.000 0.000 0.332 98 Y C 0.132 175.896 175.900 -0.226 0.000 1.101 98 Y CA -0.785 57.115 58.100 -0.332 0.000 1.137 98 Y CB 1.233 39.362 38.460 -0.551 0.000 1.207 98 Y HN 0.429 nan 8.280 nan 0.000 0.463 99 E N 3.683 123.893 120.200 0.017 0.000 2.171 99 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 99 E C -1.411 175.248 176.600 0.100 0.000 0.916 99 E CA -0.674 55.753 56.400 0.045 0.000 0.774 99 E CB 2.588 32.333 29.700 0.076 0.000 1.128 99 E HN 0.517 nan 8.360 nan 0.000 0.403 100 L N 1.009 122.150 121.223 -0.136 0.000 2.409 100 L HA 0.752 5.092 4.340 -0.000 0.000 0.262 100 L C -0.680 175.877 176.870 -0.523 0.000 0.992 100 L CA -0.708 53.887 54.840 -0.408 0.000 0.817 100 L CB 2.130 43.723 42.059 -0.776 0.000 1.350 100 L HN 0.606 nan 8.230 nan 0.000 0.411 101 A N 1.944 124.351 122.820 -0.689 0.000 2.498 101 A HA 0.837 5.157 4.320 -0.000 0.000 0.298 101 A C -1.643 175.661 177.584 -0.467 0.000 1.075 101 A CA -0.512 51.160 52.037 -0.608 0.000 0.714 101 A CB 1.609 20.046 19.000 -0.940 0.000 1.299 101 A HN 0.670 nan 8.150 nan 0.000 0.407 102 L N 1.096 122.122 121.223 -0.328 0.000 2.325 102 L HA 0.820 5.160 4.340 -0.000 0.000 0.279 102 L C -1.515 175.043 176.870 -0.520 0.000 1.054 102 L CA -0.445 54.276 54.840 -0.198 0.000 0.804 102 L CB 0.872 43.019 42.059 0.148 0.000 1.200 102 L HN 0.683 nan 8.230 nan 0.000 0.436 103 F N 3.419 123.400 119.950 0.050 0.000 2.588 103 F HA 0.434 4.960 4.527 -0.000 0.000 0.314 103 F C -0.409 175.397 175.800 0.011 0.000 1.069 103 F CA -0.800 57.222 58.000 0.037 0.000 0.931 103 F CB 1.613 40.625 39.000 0.020 0.000 1.260 103 F HN 0.148 nan 8.300 nan 0.000 0.465 104 L N 1.958 123.304 121.223 0.204 0.000 2.418 104 L HA 0.124 4.464 4.340 -0.000 0.000 0.274 104 L C 0.584 177.504 176.870 0.083 0.000 1.135 104 L CA -0.013 54.890 54.840 0.105 0.000 0.870 104 L CB 0.468 42.575 42.059 0.080 0.000 1.154 104 L HN 0.674 nan 8.230 nan 0.000 0.462 105 E N 2.549 122.772 120.200 0.037 0.000 2.608 105 E HA 0.044 4.394 4.350 -0.000 0.000 0.259 105 E C 1.063 177.644 176.600 -0.031 0.000 0.951 105 E CA 1.008 57.404 56.400 -0.006 0.000 0.945 105 E CB 0.413 30.102 29.700 -0.019 0.000 0.916 105 E HN 0.814 nan 8.360 nan 0.000 0.477 106 G N 3.450 112.204 108.800 -0.076 0.000 3.586 106 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.212 106 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.212 106 G C 0.307 175.153 174.900 -0.090 0.000 1.411 106 G CA 0.202 45.252 45.100 -0.083 0.000 0.898 106 G HN 0.586 nan 8.290 nan 0.000 0.575 107 Q N 0.764 120.541 119.800 -0.038 0.000 2.539 107 Q HA 0.583 4.923 4.340 -0.000 0.000 0.268 107 Q C 1.771 177.744 176.000 -0.044 0.000 1.109 107 Q CA 1.913 57.711 55.803 -0.008 0.000 0.968 107 Q CB 0.392 29.166 28.738 0.061 0.000 1.309 107 Q HN 1.020 nan 8.270 nan 0.000 0.497 108 R N 0.591 121.090 120.500 -0.001 0.000 2.287 108 R HA 0.305 4.645 4.340 -0.000 0.000 0.197 108 R C 0.665 177.063 176.300 0.164 0.000 0.900 108 R CA 1.162 57.244 56.100 -0.030 0.000 1.052 108 R CB -0.969 29.307 30.300 -0.041 0.000 1.117 108 R HN 0.716 nan 8.270 nan 0.000 0.568 109 E N 0.726 121.050 120.200 0.208 0.000 2.259 109 E HA 0.707 5.057 4.350 -0.000 0.000 0.281 109 E C 0.170 176.939 176.600 0.282 0.000 1.027 109 E CA -0.299 56.223 56.400 0.204 0.000 0.838 109 E CB 0.977 30.730 29.700 0.088 0.000 1.066 109 E HN 1.043 nan 8.360 nan 0.000 0.401 110 A N 1.117 124.024 122.820 0.144 0.000 2.477 110 A HA 0.351 4.671 4.320 -0.000 0.000 0.246 110 A C 1.272 178.829 177.584 -0.044 0.000 1.078 110 A CA 0.029 51.930 52.037 -0.226 0.000 0.770 110 A CB -0.084 18.703 19.000 -0.354 0.000 1.011 110 A HN 0.908 nan 8.150 nan 0.000 0.494 111 C N 1.675 120.951 119.300 -0.040 0.000 2.504 111 C HA 0.520 4.980 4.460 -0.000 0.000 0.279 111 C C 1.414 176.504 174.990 0.166 0.000 1.358 111 C CA 0.839 59.934 59.018 0.127 0.000 1.747 111 C CB -1.293 26.539 27.740 0.152 0.000 2.037 111 C HN 1.057 nan 8.230 nan 0.000 0.503 112 A N -0.551 122.314 122.820 0.076 0.000 2.612 112 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 112 A C -1.586 175.991 177.584 -0.013 0.000 1.075 112 A CA 0.268 52.241 52.037 -0.107 0.000 0.680 112 A CB 0.658 19.362 19.000 -0.493 0.000 1.279 112 A HN 0.783 nan 8.150 nan 0.000 0.411 113 A N -0.065 122.745 122.820 -0.017 0.000 2.517 113 A HA 0.905 5.225 4.320 -0.000 0.000 0.297 113 A C -0.202 177.404 177.584 0.037 0.000 1.050 113 A CA 0.163 52.235 52.037 0.059 0.000 0.694 113 A CB 1.329 20.460 19.000 0.219 0.000 1.277 113 A HN 2.457 nan 8.150 nan 0.000 0.400 114 G N 0.221 109.027 108.800 0.010 0.000 2.727 114 G HA2 0.860 4.820 3.960 -0.000 0.000 0.289 114 G HA3 0.860 4.820 3.960 -0.000 0.000 0.289 114 G C -0.827 174.065 174.900 -0.014 0.000 1.418 114 G CA -0.052 45.125 45.100 0.128 0.000 0.818 114 G HN 1.803 nan 8.290 nan 0.000 0.486 115 R N -1.708 118.895 120.500 0.172 0.000 2.774 115 R HA 0.900 5.240 4.340 -0.000 0.000 0.272 115 R C -1.190 175.351 176.300 0.401 0.000 1.000 115 R CA -0.770 55.428 56.100 0.162 0.000 0.906 115 R CB 0.623 30.979 30.300 0.093 0.000 1.227 115 R HN 1.854 nan 8.270 nan 0.000 0.468 116 F N -1.722 118.324 119.950 0.160 0.000 2.662 116 F HA 0.890 5.417 4.527 -0.000 0.000 0.312 116 F C -1.733 174.159 175.800 0.153 0.000 1.113 116 F CA -1.398 56.701 58.000 0.164 0.000 0.951 116 F CB 1.587 40.692 39.000 0.175 0.000 1.344 116 F HN 0.502 nan 8.300 nan 0.000 0.462 117 V N 1.872 121.907 119.914 0.202 0.000 2.409 117 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 117 V C -0.603 175.595 176.094 0.173 0.000 1.020 117 V CA -0.489 61.835 62.300 0.040 0.000 0.848 117 V CB 1.277 33.130 31.823 0.051 0.000 0.990 117 V HN 0.887 nan 8.190 nan 0.000 0.430 118 H N 2.257 121.394 119.070 0.113 0.000 2.562 118 H HA 0.615 5.171 4.556 -0.000 0.000 0.352 118 H C -0.532 174.757 175.328 -0.064 0.000 1.125 118 H CA -0.478 55.594 56.048 0.040 0.000 1.379 118 H CB 1.848 31.588 29.762 -0.036 0.000 1.464 118 H HN 0.417 nan 8.280 nan 0.000 0.563 119 V N 4.102 124.018 119.914 0.005 0.000 2.604 119 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 119 V C -0.750 175.241 176.094 -0.173 0.000 1.043 119 V CA -0.644 61.656 62.300 -0.000 0.000 0.888 119 V CB 1.410 33.255 31.823 0.035 0.000 0.995 119 V HN 0.523 nan 8.190 nan 0.000 0.429 120 F N 4.074 124.049 119.950 0.041 0.000 2.404 120 F HA 0.730 5.256 4.527 -0.000 0.000 0.339 120 F C 0.259 176.066 175.800 0.011 0.000 1.105 120 F CA -0.331 57.675 58.000 0.010 0.000 1.087 120 F CB 1.909 40.911 39.000 0.003 0.000 1.143 120 F HN 0.388 nan 8.300 nan 0.000 0.491 121 V N -1.277 118.724 119.914 0.145 0.000 3.159 121 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 121 V C -0.679 175.465 176.094 0.084 0.000 1.190 121 V CA -1.020 61.335 62.300 0.091 0.000 1.037 121 V CB 1.509 33.357 31.823 0.041 0.000 1.060 121 V HN 0.549 nan 8.190 nan 0.000 0.437 122 E N 1.316 121.552 120.200 0.060 0.000 2.417 122 E HA 0.189 4.539 4.350 -0.000 0.000 0.261 122 E C 1.152 177.773 176.600 0.035 0.000 1.000 122 E CA 0.636 57.063 56.400 0.045 0.000 0.919 122 E CB 0.906 30.627 29.700 0.034 0.000 0.955 122 E HN 0.833 nan 8.360 nan 0.000 0.455 123 R N 2.791 123.311 120.500 0.034 0.000 2.091 123 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 123 R C 2.679 178.990 176.300 0.018 0.000 1.136 123 R CA 2.200 58.315 56.100 0.025 0.000 0.959 123 R CB -0.243 30.072 30.300 0.025 0.000 0.856 123 R HN 0.551 nan 8.270 nan 0.000 0.437 124 R N 0.111 120.622 120.500 0.017 0.000 2.057 124 R HA -0.060 4.280 4.340 -0.000 0.000 0.229 124 R C 2.160 178.468 176.300 0.012 0.000 1.136 124 R CA 1.913 58.021 56.100 0.013 0.000 0.952 124 R CB -1.294 29.014 30.300 0.012 0.000 0.848 124 R HN 0.571 nan 8.270 nan 0.000 0.430 125 S N -2.083 113.626 115.700 0.015 0.000 2.503 125 S HA 0.184 4.654 4.470 -0.000 0.000 0.217 125 S C 1.081 175.689 174.600 0.015 0.000 0.999 125 S CA 0.781 58.989 58.200 0.014 0.000 0.914 125 S CB 0.389 63.598 63.200 0.014 0.000 0.782 125 S HN 0.634 nan 8.310 nan 0.000 0.520 126 S N 0.037 115.747 115.700 0.017 0.000 3.382 126 S HA -0.166 4.303 4.470 -0.000 0.000 0.293 126 S C 0.575 175.189 174.600 0.022 0.000 1.262 126 S CA 0.816 59.026 58.200 0.017 0.000 0.969 126 S CB -2.292 60.914 63.200 0.011 0.000 1.136 126 S HN 1.195 nan 8.310 nan 0.000 0.635 127 R N 0.862 121.377 120.500 0.025 0.000 2.421 127 R HA 0.487 4.827 4.340 -0.000 0.000 0.305 127 R C -2.323 174.000 176.300 0.039 0.000 1.039 127 R CA -1.075 55.042 56.100 0.028 0.000 1.003 127 R CB -1.115 29.200 30.300 0.025 0.000 0.959 127 R HN 0.287 nan 8.270 nan 0.000 0.427 128 P HA 0.034 nan 4.420 nan 0.000 0.261 128 P C -0.451 176.885 177.300 0.061 0.000 1.165 128 P CA 0.111 63.246 63.100 0.058 0.000 0.759 128 P CB 0.833 32.562 31.700 0.049 0.000 0.772 129 V N 2.866 122.832 119.914 0.086 0.000 3.114 129 V HA 0.717 4.837 4.120 -0.000 0.000 0.308 129 V C -0.787 175.350 176.094 0.072 0.000 1.168 129 V CA -1.178 61.163 62.300 0.068 0.000 1.015 129 V CB 2.182 34.042 31.823 0.061 0.000 1.050 129 V HN 0.637 nan 8.190 nan 0.000 0.433 130 A N 5.236 128.075 122.820 0.033 0.000 2.567 130 A HA 0.333 4.653 4.320 -0.000 0.000 0.240 130 A C 0.224 177.787 177.584 -0.036 0.000 1.053 130 A CA 0.200 52.240 52.037 0.005 0.000 0.755 130 A CB -0.521 18.473 19.000 -0.011 0.000 0.978 130 A HN 0.827 nan 8.150 nan 0.000 0.507 131 I N 4.430 124.947 120.570 -0.088 0.000 2.828 131 I HA -0.001 4.169 4.170 -0.000 0.000 0.292 131 I C -1.755 174.237 176.117 -0.209 0.000 1.206 131 I CA -0.824 60.308 61.300 -0.280 0.000 1.420 131 I CB 0.138 37.942 38.000 -0.327 0.000 1.368 131 I HN 0.456 nan 8.210 nan 0.000 0.556 132 P HA -0.001 nan 4.420 nan 0.000 0.269 132 P C 0.256 177.480 177.300 -0.126 0.000 1.209 132 P CA -0.243 62.773 63.100 -0.139 0.000 0.776 132 P CB 0.668 32.293 31.700 -0.125 0.000 0.876 133 Q N 1.977 121.728 119.800 -0.082 0.000 2.112 133 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 133 Q C 1.723 177.683 176.000 -0.066 0.000 0.987 133 Q CA 1.936 57.699 55.803 -0.066 0.000 0.858 133 Q CB -0.429 28.282 28.738 -0.046 0.000 0.905 133 Q HN 0.490 nan 8.270 nan 0.000 0.420 134 E N -0.576 119.583 120.200 -0.068 0.000 2.051 134 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 134 E C 1.994 178.549 176.600 -0.074 0.000 0.991 134 E CA 1.307 57.669 56.400 -0.064 0.000 0.799 134 E CB -0.168 29.495 29.700 -0.060 0.000 0.748 134 E HN 0.401 nan 8.360 nan 0.000 0.449 135 L N 0.310 121.471 121.223 -0.105 0.000 1.989 135 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 135 L C 2.851 179.671 176.870 -0.082 0.000 1.071 135 L CA 1.350 56.121 54.840 -0.114 0.000 0.749 135 L CB -0.575 41.336 42.059 -0.247 0.000 0.890 135 L HN 0.136 nan 8.230 nan 0.000 0.431 136 R N 0.349 120.782 120.500 -0.113 0.000 2.112 136 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 136 R C 1.945 178.227 176.300 -0.029 0.000 1.137 136 R CA 2.289 58.344 56.100 -0.074 0.000 0.944 136 R CB -0.242 30.010 30.300 -0.080 0.000 0.857 136 R HN 0.356 nan 8.270 nan 0.000 0.435 137 D N -0.023 120.360 120.400 -0.029 0.000 2.123 137 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 137 D C 1.736 178.048 176.300 0.021 0.000 0.992 137 D CA 1.610 55.605 54.000 -0.009 0.000 0.833 137 D CB -0.293 40.497 40.800 -0.017 0.000 0.954 137 D HN 0.456 nan 8.370 nan 0.000 0.455 138 A N 0.601 123.435 122.820 0.023 0.000 1.930 138 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 138 A C 2.413 180.141 177.584 0.239 0.000 1.175 138 A CA 0.724 52.813 52.037 0.087 0.000 0.627 138 A CB -0.703 18.263 19.000 -0.057 0.000 0.815 138 A HN 0.186 nan 8.150 nan 0.000 0.443 139 L N -0.662 120.665 121.223 0.173 0.000 2.083 139 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 139 L C 3.045 179.950 176.870 0.059 0.000 1.083 139 L CA 1.086 56.011 54.840 0.142 0.000 0.752 139 L CB -0.545 41.560 42.059 0.077 0.000 0.899 139 L HN 0.420 nan 8.230 nan 0.000 0.433 140 A N 0.113 122.954 122.820 0.035 0.000 1.972 140 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 140 A C 2.395 179.991 177.584 0.020 0.000 1.169 140 A CA 1.442 53.485 52.037 0.011 0.000 0.635 140 A CB -0.633 18.369 19.000 0.002 0.000 0.810 140 A HN 0.385 nan 8.150 nan 0.000 0.446 141 A N -0.957 121.895 122.820 0.053 0.000 2.248 141 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 141 A C 1.446 179.051 177.584 0.034 0.000 1.174 141 A CA 0.956 53.030 52.037 0.061 0.000 0.750 141 A CB -0.436 18.632 19.000 0.113 0.000 0.780 141 A HN 0.482 nan 8.150 nan 0.000 0.478 142 L N -1.298 119.923 121.223 -0.003 0.000 3.135 142 L HA 0.158 4.498 4.340 -0.000 0.000 0.279 142 L C 0.178 177.013 176.870 -0.059 0.000 1.200 142 L CA -0.289 54.515 54.840 -0.060 0.000 1.016 142 L CB 0.045 42.012 42.059 -0.154 0.000 1.391 142 L HN 0.328 nan 8.230 nan 0.000 0.588 143 Q N 1.345 121.120 119.800 -0.043 0.000 2.373 143 Q HA 0.203 4.543 4.340 -0.000 0.000 0.255 143 Q C 0.584 176.556 176.000 -0.047 0.000 0.980 143 Q CA -0.046 55.726 55.803 -0.051 0.000 0.882 143 Q CB 1.609 30.322 28.738 -0.042 0.000 1.249 143 Q HN 0.316 nan 8.270 nan 0.000 0.438 144 S N 0.000 115.665 115.700 -0.058 0.000 2.498 144 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 144 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 144 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517