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 1q6w_1_G DATA FIRST_RESID 11 DATA SEQUENCE NPIYFESIQI GEKIEGLPRT VTETDIWTFA YLTADFFPLH TDVEFAKKTI DATA SEQUENCE FGKPIAQGXL VLSIALGXVD QVILSNYDVS SVIAFFGIKD VRFLRPVFIG DATA SEQUENCE DTIAASAEVV EKQDFDEKSG VVTYKLEVKN QRGELVLTAL YSALIRKTP 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.589 175.510 0.131 0.000 1.280 11 N CA 0.000 53.117 53.050 0.111 0.000 0.885 11 N CB 0.000 38.529 38.487 0.070 0.000 1.341 12 P HA 0.102 nan 4.420 nan 0.000 0.268 12 P C -0.362 176.803 177.300 -0.225 0.000 1.189 12 P CA 0.489 63.514 63.100 -0.124 0.000 0.771 12 P CB 0.186 31.725 31.700 -0.269 0.000 0.822 13 I N -0.629 119.729 120.570 -0.354 0.000 2.378 13 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 13 I C -0.412 175.474 176.117 -0.386 0.000 0.992 13 I CA -1.231 59.870 61.300 -0.331 0.000 1.154 13 I CB 0.870 38.583 38.000 -0.478 0.000 1.315 13 I HN 0.158 nan 8.210 nan 0.000 0.448 14 Y N 3.649 123.937 120.300 -0.020 0.000 2.519 14 Y HA 0.334 4.884 4.550 -0.000 0.000 0.324 14 Y C 0.946 176.885 175.900 0.064 0.000 1.214 14 Y CA -0.550 57.573 58.100 0.038 0.000 1.260 14 Y CB 0.589 39.080 38.460 0.050 0.000 1.311 14 Y HN 0.587 nan 8.280 nan 0.000 0.505 15 F N 1.900 121.926 119.950 0.126 0.000 2.085 15 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 15 F C 2.176 177.988 175.800 0.020 0.000 1.096 15 F CA 2.295 60.319 58.000 0.039 0.000 1.227 15 F CB -0.097 38.926 39.000 0.037 0.000 0.983 15 F HN 0.651 nan 8.300 nan 0.000 0.482 16 E N -0.843 119.356 120.200 -0.002 0.000 2.268 16 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 16 E C 2.158 178.687 176.600 -0.119 0.000 0.995 16 E CA 1.229 57.552 56.400 -0.128 0.000 0.836 16 E CB -0.960 28.733 29.700 -0.013 0.000 0.763 16 E HN 0.394 nan 8.360 nan 0.000 0.491 17 S N 0.753 116.426 115.700 -0.045 0.000 2.414 17 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 17 S C 1.072 175.605 174.600 -0.113 0.000 1.022 17 S CA 0.163 58.334 58.200 -0.048 0.000 0.958 17 S CB 0.013 63.212 63.200 -0.001 0.000 0.797 17 S HN 0.171 nan 8.310 nan 0.000 0.493 18 I N 3.792 124.262 120.570 -0.167 0.000 2.452 18 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 18 I C 0.340 176.319 176.117 -0.230 0.000 1.079 18 I CA 0.176 61.362 61.300 -0.191 0.000 1.387 18 I CB -0.411 37.472 38.000 -0.195 0.000 1.404 18 I HN 0.377 nan 8.210 nan 0.000 0.522 19 Q N 6.234 125.933 119.800 -0.168 0.000 2.340 19 Q HA 0.616 4.956 4.340 -0.000 0.000 0.268 19 Q C -0.599 175.314 176.000 -0.145 0.000 1.031 19 Q CA -0.922 54.785 55.803 -0.159 0.000 0.804 19 Q CB 2.333 31.004 28.738 -0.111 0.000 1.286 19 Q HN 0.441 nan 8.270 nan 0.000 0.448 20 I N 2.214 122.691 120.570 -0.155 0.000 2.826 20 I HA -0.040 4.130 4.170 -0.000 0.000 0.295 20 I C 1.168 177.228 176.117 -0.096 0.000 1.213 20 I CA 1.999 63.216 61.300 -0.139 0.000 1.436 20 I CB -0.004 37.922 38.000 -0.124 0.000 1.348 20 I HN 1.175 nan 8.210 nan 0.000 0.570 21 G N 4.236 112.985 108.800 -0.085 0.000 2.278 21 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.210 21 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.210 21 G C 0.114 174.995 174.900 -0.032 0.000 1.000 21 G CA -0.538 44.532 45.100 -0.051 0.000 0.635 21 G HN 0.629 nan 8.290 nan 0.000 0.495 22 E N 1.154 121.333 120.200 -0.036 0.000 2.414 22 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 22 E C 0.088 176.702 176.600 0.024 0.000 1.000 22 E CA 0.411 56.810 56.400 -0.003 0.000 0.914 22 E CB 0.948 30.647 29.700 -0.003 0.000 0.948 22 E HN 0.388 nan 8.360 nan 0.000 0.444 23 K N 3.428 123.852 120.400 0.039 0.000 2.316 23 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 23 K C -1.165 175.475 176.600 0.067 0.000 0.934 23 K CA -0.611 55.709 56.287 0.055 0.000 0.802 23 K CB 1.050 33.573 32.500 0.038 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.730 123.347 120.570 0.079 0.000 2.378 24 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 24 I C -0.610 175.537 176.117 0.050 0.000 0.992 24 I CA -0.805 60.537 61.300 0.069 0.000 1.154 24 I CB 1.896 39.942 38.000 0.077 0.000 1.315 24 I HN 0.583 nan 8.210 nan 0.000 0.448 25 E N 4.237 124.458 120.200 0.036 0.000 2.092 25 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 25 E C 0.007 176.617 176.600 0.016 0.000 0.919 25 E CA -0.255 56.160 56.400 0.025 0.000 0.760 25 E CB 1.470 31.183 29.700 0.020 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.321 112.128 108.800 0.012 0.000 2.539 26 G HA2 0.236 4.196 3.960 -0.000 0.000 0.258 26 G HA3 0.236 4.196 3.960 -0.000 0.000 0.258 26 G C -0.625 174.275 174.900 -0.000 0.000 1.202 26 G CA -0.654 44.447 45.100 0.001 0.000 0.851 26 G HN 0.526 nan 8.290 nan 0.000 0.556 27 L N 2.114 123.334 121.223 -0.005 0.000 2.313 27 L HA 0.359 4.699 4.340 -0.000 0.000 0.282 27 L C -1.818 175.049 176.870 -0.004 0.000 1.092 27 L CA -1.131 53.706 54.840 -0.004 0.000 0.831 27 L CB 0.836 42.891 42.059 -0.007 0.000 1.159 27 L HN 0.246 nan 8.230 nan 0.000 0.442 28 P HA 0.296 nan 4.420 nan 0.000 0.269 28 P C -1.314 175.985 177.300 -0.001 0.000 1.209 28 P CA -0.062 63.038 63.100 -0.000 0.000 0.776 28 P CB 0.485 32.187 31.700 0.004 0.000 0.876 29 R N -0.778 119.721 120.500 -0.002 0.000 2.604 29 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 29 R C -1.331 174.969 176.300 -0.000 0.000 1.052 29 R CA -0.817 55.282 56.100 -0.002 0.000 0.902 29 R CB 0.314 30.610 30.300 -0.006 0.000 1.233 29 R HN 0.153 nan 8.270 nan 0.000 0.455 30 T N 2.214 116.771 114.554 0.004 0.000 2.737 30 T HA 0.085 4.435 4.350 -0.000 0.000 0.296 30 T C 0.243 174.947 174.700 0.006 0.000 0.922 30 T CA -0.434 61.672 62.100 0.010 0.000 1.079 30 T CB 1.058 69.935 68.868 0.015 0.000 0.892 30 T HN 0.421 nan 8.240 nan 0.000 0.514 31 V N 4.761 124.676 119.914 0.003 0.000 2.585 31 V HA 0.387 4.506 4.120 -0.000 0.000 0.296 31 V C 0.496 176.600 176.094 0.016 0.000 1.035 31 V CA 0.623 62.919 62.300 -0.006 0.000 1.084 31 V CB 1.189 32.996 31.823 -0.027 0.000 0.953 31 V HN 0.999 nan 8.190 nan 0.000 0.483 32 T N 3.502 118.067 114.554 0.019 0.000 2.888 32 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 32 T C 0.846 175.586 174.700 0.067 0.000 1.063 32 T CA 0.193 62.315 62.100 0.036 0.000 1.010 32 T CB 1.752 70.634 68.868 0.025 0.000 1.214 32 T HN 0.922 nan 8.240 nan 0.000 0.533 33 E N 0.353 120.595 120.200 0.070 0.000 2.058 33 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 33 E C 1.604 178.301 176.600 0.161 0.000 0.997 33 E CA 2.049 58.521 56.400 0.119 0.000 0.801 33 E CB -0.335 29.336 29.700 -0.050 0.000 0.746 33 E HN 0.760 nan 8.360 nan 0.000 0.450 34 T N 1.408 115.998 114.554 0.060 0.000 2.699 34 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 34 T C 1.305 176.057 174.700 0.087 0.000 1.036 34 T CA 1.532 63.672 62.100 0.067 0.000 1.147 34 T CB -0.373 68.518 68.868 0.038 0.000 0.862 34 T HN 0.229 nan 8.240 nan 0.000 0.446 35 D N 0.875 121.314 120.400 0.065 0.000 2.092 35 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 35 D C 2.227 178.544 176.300 0.028 0.000 0.994 35 D CA 0.832 54.853 54.000 0.036 0.000 0.828 35 D CB -0.269 40.532 40.800 0.002 0.000 0.963 35 D HN 0.247 nan 8.370 nan 0.000 0.450 36 I N 0.140 120.741 120.570 0.052 0.000 2.127 36 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 36 I C 2.637 178.665 176.117 -0.149 0.000 1.075 36 I CA 1.065 62.347 61.300 -0.030 0.000 1.334 36 I CB -1.256 36.791 38.000 0.077 0.000 1.040 36 I HN 0.256 nan 8.210 nan 0.000 0.405 37 W N 1.569 122.708 121.300 -0.268 0.000 2.358 37 W HA -0.192 4.468 4.660 -0.000 0.000 0.303 37 W C 2.700 178.760 176.519 -0.765 0.000 1.208 37 W CA 1.661 58.685 57.345 -0.535 0.000 1.274 37 W CB -0.637 28.534 29.460 -0.481 0.000 1.138 37 W HN 0.204 nan 8.180 nan 0.000 0.515 38 T N 0.539 114.958 114.554 -0.224 0.000 2.746 38 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 38 T C 1.431 176.084 174.700 -0.079 0.000 1.039 38 T CA 1.587 63.627 62.100 -0.100 0.000 1.142 38 T CB -0.746 68.153 68.868 0.051 0.000 0.866 38 T HN 0.007 nan 8.240 nan 0.000 0.444 39 F N 1.918 121.733 119.950 -0.224 0.000 2.134 39 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 39 F C 2.424 178.040 175.800 -0.307 0.000 1.097 39 F CA 0.843 58.707 58.000 -0.227 0.000 1.264 39 F CB -0.582 38.264 39.000 -0.256 0.000 1.001 39 F HN 0.134 nan 8.300 nan 0.000 0.479 40 A N -0.491 122.067 122.820 -0.437 0.000 1.902 40 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 40 A C 2.026 179.335 177.584 -0.459 0.000 1.181 40 A CA 1.637 53.222 52.037 -0.752 0.000 0.623 40 A CB -1.350 16.758 19.000 -1.486 0.000 0.818 40 A HN 0.466 nan 8.150 nan 0.000 0.443 41 Y N -0.720 119.422 120.300 -0.264 0.000 2.089 41 Y HA -0.164 4.386 4.550 -0.000 0.000 0.282 41 Y C 2.292 178.141 175.900 -0.086 0.000 1.139 41 Y CA 0.915 59.010 58.100 -0.008 0.000 1.123 41 Y CB -1.379 37.122 38.460 0.068 0.000 0.980 41 Y HN 0.298 nan 8.280 nan 0.000 0.493 42 L N 0.147 121.377 121.223 0.012 0.000 2.043 42 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 42 L C 2.192 178.938 176.870 -0.208 0.000 1.075 42 L CA 2.730 57.501 54.840 -0.114 0.000 0.752 42 L CB -1.111 40.830 42.059 -0.198 0.000 0.891 42 L HN 0.445 nan 8.230 nan 0.000 0.432 43 T N -3.583 110.760 114.554 -0.352 0.000 3.086 43 T HA 0.412 4.762 4.350 -0.000 0.000 0.250 43 T C 1.118 175.728 174.700 -0.150 0.000 1.074 43 T CA 0.267 62.174 62.100 -0.322 0.000 0.988 43 T CB -0.318 68.230 68.868 -0.533 0.000 0.988 43 T HN 0.705 nan 8.240 nan 0.000 0.530 44 A N 1.194 123.983 122.820 -0.051 0.000 2.771 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.294 44 A C 0.238 177.887 177.584 0.108 0.000 1.500 44 A CA 1.045 53.140 52.037 0.095 0.000 0.829 44 A CB -2.324 16.710 19.000 0.057 0.000 0.998 44 A HN 0.706 nan 8.150 nan 0.000 0.526 45 D N -1.133 119.260 120.400 -0.012 0.000 2.461 45 D HA 0.572 5.212 4.640 -0.000 0.000 0.240 45 D C -0.662 175.580 176.300 -0.097 0.000 1.094 45 D CA -0.515 53.482 54.000 -0.004 0.000 0.868 45 D CB -0.003 40.757 40.800 -0.068 0.000 1.062 45 D HN 0.128 nan 8.370 nan 0.000 0.530 46 F N 4.106 124.037 119.950 -0.031 0.000 2.611 46 F HA 0.288 4.815 4.527 -0.000 0.000 0.321 46 F C 0.108 175.873 175.800 -0.059 0.000 1.208 46 F CA -0.884 57.070 58.000 -0.077 0.000 1.249 46 F CB -0.102 38.842 39.000 -0.095 0.000 1.514 46 F HN 0.268 nan 8.300 nan 0.000 0.561 47 F N 5.424 125.334 119.950 -0.066 0.000 2.541 47 F HA 0.174 4.701 4.527 -0.000 0.000 0.378 47 F C -1.000 174.631 175.800 -0.282 0.000 1.068 47 F CA -2.529 55.383 58.000 -0.146 0.000 1.199 47 F CB 0.688 39.638 39.000 -0.084 0.000 1.091 47 F HN 0.133 nan 8.300 nan 0.000 0.555 48 P HA -0.279 nan 4.420 nan 0.000 0.218 48 P C 1.990 178.883 177.300 -0.679 0.000 1.146 48 P CA 1.456 64.008 63.100 -0.913 0.000 0.820 48 P CB 0.123 30.855 31.700 -1.615 0.000 0.778 49 L N -1.224 119.578 121.223 -0.701 0.000 2.191 49 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 49 L C 2.425 179.158 176.870 -0.227 0.000 1.103 49 L CA 1.584 56.308 54.840 -0.193 0.000 0.769 49 L CB -0.488 41.530 42.059 -0.069 0.000 0.908 49 L HN 0.107 nan 8.230 nan 0.000 0.438 50 H N -2.046 117.003 119.070 -0.034 0.000 2.516 50 H HA 0.108 4.664 4.556 -0.000 0.000 0.284 50 H C 1.511 176.718 175.328 -0.201 0.000 0.999 50 H CA 1.439 57.413 56.048 -0.122 0.000 1.303 50 H CB 0.175 29.810 29.762 -0.211 0.000 1.452 50 H HN 0.362 nan 8.280 nan 0.000 0.530 51 T N -1.847 112.638 114.554 -0.117 0.000 3.231 51 T HA 0.108 4.458 4.350 -0.000 0.000 0.292 51 T C -0.045 174.769 174.700 0.190 0.000 1.001 51 T CA -0.427 61.606 62.100 -0.112 0.000 0.920 51 T CB 0.434 69.078 68.868 -0.375 0.000 1.140 51 T HN -0.025 nan 8.240 nan 0.000 0.525 52 D N 1.105 121.579 120.400 0.123 0.000 2.420 52 D HA 0.303 4.943 4.640 -0.000 0.000 0.255 52 D C 1.226 177.647 176.300 0.201 0.000 1.185 52 D CA -0.473 53.616 54.000 0.149 0.000 0.904 52 D CB 1.822 42.648 40.800 0.043 0.000 1.102 52 D HN -0.068 nan 8.370 nan 0.000 0.534 53 V N 3.580 123.620 119.914 0.210 0.000 2.324 53 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 53 V C 2.149 178.338 176.094 0.158 0.000 1.060 53 V CA 1.719 64.127 62.300 0.181 0.000 1.042 53 V CB -0.223 31.687 31.823 0.146 0.000 0.650 53 V HN 0.467 nan 8.190 nan 0.000 0.450 54 E N -0.647 119.641 120.200 0.147 0.000 2.072 54 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 54 E C 1.820 178.503 176.600 0.139 0.000 0.985 54 E CA 1.253 57.724 56.400 0.119 0.000 0.801 54 E CB -0.418 29.342 29.700 0.099 0.000 0.750 54 E HN 0.613 nan 8.360 nan 0.000 0.452 55 F N 0.684 120.644 119.950 0.017 0.000 2.102 55 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 55 F C 2.040 177.849 175.800 0.016 0.000 1.105 55 F CA 1.502 59.498 58.000 -0.007 0.000 1.239 55 F CB -0.572 38.395 39.000 -0.056 0.000 0.991 55 F HN 0.038 nan 8.300 nan 0.000 0.474 56 A N 0.471 123.508 122.820 0.363 0.000 1.948 56 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 56 A C 2.236 179.902 177.584 0.137 0.000 1.177 56 A CA 2.029 54.232 52.037 0.277 0.000 0.636 56 A CB -0.789 18.365 19.000 0.258 0.000 0.815 56 A HN 0.504 nan 8.150 nan 0.000 0.449 57 K N -0.192 120.261 120.400 0.087 0.000 2.103 57 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 57 K C 1.477 178.070 176.600 -0.011 0.000 1.048 57 K CA 1.729 58.042 56.287 0.044 0.000 0.930 57 K CB -0.165 32.354 32.500 0.032 0.000 0.716 57 K HN 0.477 nan 8.250 nan 0.000 0.444 58 K N 0.895 121.241 120.400 -0.090 0.000 2.505 58 K HA -0.008 4.312 4.320 -0.000 0.000 0.192 58 K C 0.732 177.237 176.600 -0.158 0.000 1.025 58 K CA 0.412 56.612 56.287 -0.145 0.000 1.086 58 K CB 0.278 32.642 32.500 -0.227 0.000 0.840 58 K HN 0.257 nan 8.250 nan 0.000 0.514 59 T N -2.434 112.067 114.554 -0.088 0.000 2.897 59 T HA 0.248 4.598 4.350 -0.000 0.000 0.278 59 T C 1.117 175.808 174.700 -0.016 0.000 0.981 59 T CA -0.888 61.198 62.100 -0.022 0.000 0.973 59 T CB 1.226 70.195 68.868 0.169 0.000 1.092 59 T HN 0.058 nan 8.240 nan 0.000 0.543 60 I N -0.420 120.075 120.570 -0.125 0.000 2.916 60 I HA 0.033 4.203 4.170 -0.000 0.000 0.267 60 I C 0.786 176.725 176.117 -0.296 0.000 1.263 60 I CA 1.020 62.157 61.300 -0.271 0.000 1.471 60 I CB -0.201 37.537 38.000 -0.436 0.000 1.089 60 I HN 0.655 nan 8.210 nan 0.000 0.468 61 F N 0.144 120.167 119.950 0.122 0.000 2.656 61 F HA 0.287 4.814 4.527 -0.000 0.000 0.291 61 F C 2.104 178.027 175.800 0.204 0.000 1.122 61 F CA 0.728 58.866 58.000 0.229 0.000 1.427 61 F CB -0.197 38.965 39.000 0.270 0.000 1.125 61 F HN 0.179 nan 8.300 nan 0.000 0.583 62 G N -0.045 108.919 108.800 0.275 0.000 2.779 62 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 62 G C 0.697 175.706 174.900 0.182 0.000 1.243 62 G CA 0.487 45.683 45.100 0.161 0.000 0.769 62 G HN 0.192 nan 8.290 nan 0.000 0.516 63 K N 1.476 122.035 120.400 0.264 0.000 2.258 63 K HA 0.575 4.895 4.320 -0.000 0.000 0.236 63 K C -2.534 174.272 176.600 0.344 0.000 1.008 63 K CA -1.833 54.602 56.287 0.248 0.000 0.869 63 K CB 1.967 34.562 32.500 0.158 0.000 1.171 63 K HN 0.229 nan 8.250 nan 0.000 0.447 64 P HA 0.328 nan 4.420 nan 0.000 0.277 64 P C -0.346 177.074 177.300 0.199 0.000 1.240 64 P CA -0.367 62.867 63.100 0.223 0.000 0.798 64 P CB 0.649 32.488 31.700 0.231 0.000 0.979 65 I N -2.070 118.518 120.570 0.030 0.000 3.002 65 I HA 0.800 4.970 4.170 -0.000 0.000 0.310 65 I C -0.400 175.708 176.117 -0.016 0.000 1.087 65 I CA -1.748 59.468 61.300 -0.141 0.000 1.017 65 I CB 2.090 39.745 38.000 -0.574 0.000 1.226 65 I HN 0.240 nan 8.210 nan 0.000 0.443 66 A N 2.576 125.300 122.820 -0.160 0.000 2.425 66 A HA 0.391 4.711 4.320 -0.000 0.000 0.242 66 A C -0.149 177.186 177.584 -0.414 0.000 1.077 66 A CA -0.160 51.730 52.037 -0.244 0.000 0.781 66 A CB 0.080 18.937 19.000 -0.237 0.000 1.020 66 A HN 0.761 nan 8.150 nan 0.000 0.494 67 Q N 0.476 119.842 119.800 -0.723 0.000 2.327 67 Q HA 0.453 4.793 4.340 -0.000 0.000 0.254 67 Q C 0.946 176.568 176.000 -0.630 0.000 0.952 67 Q CA 0.712 55.982 55.803 -0.888 0.000 0.884 67 Q CB 0.707 28.890 28.738 -0.924 0.000 1.224 67 Q HN 0.927 nan 8.270 nan 0.000 0.422 71 V N 1.170 120.878 119.914 -0.343 0.000 2.343 71 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 71 V C 2.371 178.402 176.094 -0.105 0.000 1.051 71 V CA 2.129 64.324 62.300 -0.175 0.000 1.036 71 V CB -0.770 30.987 31.823 -0.112 0.000 0.654 71 V HN 0.481 nan 8.190 nan 0.000 0.451 72 L N 0.194 121.374 121.223 -0.072 0.000 2.017 72 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 72 L C 2.526 179.356 176.870 -0.066 0.000 1.073 72 L CA 2.155 56.977 54.840 -0.030 0.000 0.745 72 L CB -0.817 41.265 42.059 0.039 0.000 0.894 72 L HN 0.276 nan 8.230 nan 0.000 0.432 73 S N -0.301 115.347 115.700 -0.086 0.000 2.356 73 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 73 S C 1.997 176.558 174.600 -0.065 0.000 1.032 73 S CA 1.763 59.931 58.200 -0.053 0.000 1.005 73 S CB -0.424 62.769 63.200 -0.011 0.000 0.867 73 S HN 0.473 nan 8.310 nan 0.000 0.449 74 I N 1.556 122.074 120.570 -0.088 0.000 2.286 74 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 74 I C 2.649 178.727 176.117 -0.065 0.000 1.115 74 I CA 0.957 62.216 61.300 -0.069 0.000 1.392 74 I CB -0.545 37.408 38.000 -0.078 0.000 1.065 74 I HN 0.264 nan 8.210 nan 0.000 0.418 75 A N 1.364 124.142 122.820 -0.070 0.000 1.835 75 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 75 A C 2.273 179.804 177.584 -0.089 0.000 1.199 75 A CA 1.411 53.410 52.037 -0.063 0.000 0.615 75 A CB -1.003 17.966 19.000 -0.051 0.000 0.838 75 A HN 0.349 nan 8.150 nan 0.000 0.444 76 L N -0.093 121.050 121.223 -0.134 0.000 2.081 76 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 76 L C 2.002 178.773 176.870 -0.164 0.000 1.080 76 L CA 0.458 55.166 54.840 -0.219 0.000 0.754 76 L CB -1.199 40.694 42.059 -0.277 0.000 0.893 76 L HN 0.515 nan 8.230 nan 0.000 0.433 80 D N 0.408 120.754 120.400 -0.090 0.000 2.178 80 D HA -0.195 4.445 4.640 -0.000 0.000 0.202 80 D C 1.882 178.153 176.300 -0.047 0.000 0.974 80 D CA 1.905 55.852 54.000 -0.089 0.000 0.841 80 D CB 0.184 40.908 40.800 -0.126 0.000 0.953 80 D HN 0.535 nan 8.370 nan 0.000 0.478 81 Q N -0.497 119.279 119.800 -0.041 0.000 2.135 81 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 81 Q C 1.961 177.950 176.000 -0.019 0.000 0.981 81 Q CA 1.114 56.901 55.803 -0.027 0.000 0.856 81 Q CB 0.161 28.884 28.738 -0.026 0.000 0.902 81 Q HN 0.221 nan 8.270 nan 0.000 0.425 82 V N 0.457 120.364 119.914 -0.012 0.000 2.379 82 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 82 V C 2.133 178.237 176.094 0.015 0.000 1.044 82 V CA 1.481 63.779 62.300 -0.003 0.000 1.036 82 V CB -0.384 31.445 31.823 0.010 0.000 0.664 82 V HN 0.388 nan 8.190 nan 0.000 0.453 83 I N -0.645 119.957 120.570 0.053 0.000 2.179 83 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 83 I C 2.376 178.554 176.117 0.102 0.000 1.088 83 I CA 1.160 62.550 61.300 0.149 0.000 1.357 83 I CB -0.375 37.686 38.000 0.102 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 L N 0.806 122.048 121.223 0.031 0.000 2.081 84 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 84 L C 2.474 179.338 176.870 -0.011 0.000 1.080 84 L CA 2.060 56.905 54.840 0.010 0.000 0.754 84 L CB -0.859 41.194 42.059 -0.010 0.000 0.893 84 L HN 0.334 nan 8.230 nan 0.000 0.433 85 S N -3.101 112.579 115.700 -0.033 0.000 2.577 85 S HA 0.139 4.609 4.470 -0.000 0.000 0.219 85 S C 1.103 175.631 174.600 -0.120 0.000 0.962 85 S CA 0.131 58.296 58.200 -0.059 0.000 0.921 85 S CB -0.141 63.029 63.200 -0.050 0.000 0.789 85 S HN 0.431 nan 8.310 nan 0.000 0.497 86 N N -0.619 117.966 118.700 -0.191 0.000 2.168 86 N HA 0.324 5.064 4.740 -0.000 0.000 0.216 86 N C -1.162 173.938 175.510 -0.683 0.000 1.259 86 N CA 0.019 52.795 53.050 -0.456 0.000 0.902 86 N CB 0.753 38.863 38.487 -0.628 0.000 1.079 86 N HN 0.328 nan 8.380 nan 0.000 0.507 87 Y N -0.344 119.941 120.300 -0.024 0.000 2.588 87 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 87 Y C -0.889 174.986 175.900 -0.041 0.000 1.065 87 Y CA -1.652 56.428 58.100 -0.033 0.000 1.038 87 Y CB 1.020 39.455 38.460 -0.041 0.000 1.297 87 Y HN -0.208 nan 8.280 nan 0.000 0.467 88 D N 1.327 121.807 120.400 0.134 0.000 2.365 88 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 88 D C 0.567 176.872 176.300 0.008 0.000 1.190 88 D CA -0.098 53.928 54.000 0.043 0.000 0.867 88 D CB 1.270 42.081 40.800 0.019 0.000 1.050 88 D HN 0.453 nan 8.370 nan 0.000 0.491 89 V N 2.160 122.080 119.914 0.009 0.000 3.602 89 V HA -0.001 4.119 4.120 -0.000 0.000 0.289 89 V C 1.562 177.634 176.094 -0.037 0.000 1.265 89 V CA 0.727 63.015 62.300 -0.020 0.000 1.202 89 V CB -1.120 30.699 31.823 -0.007 0.000 1.012 89 V HN 0.472 nan 8.190 nan 0.000 0.431 90 S N 1.314 116.990 115.700 -0.041 0.000 2.474 90 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 90 S C 1.900 176.473 174.600 -0.044 0.000 0.997 90 S CA 1.324 59.507 58.200 -0.029 0.000 0.949 90 S CB -0.695 62.498 63.200 -0.013 0.000 0.766 90 S HN 0.965 nan 8.310 nan 0.000 0.517 91 S N 0.647 116.281 115.700 -0.110 0.000 2.527 91 S HA 0.178 4.647 4.470 -0.000 0.000 0.222 91 S C 0.548 175.114 174.600 -0.057 0.000 0.985 91 S CA -0.162 57.963 58.200 -0.125 0.000 0.921 91 S CB -0.522 62.465 63.200 -0.355 0.000 0.772 91 S HN 0.306 nan 8.310 nan 0.000 0.529 92 V N 3.431 123.316 119.914 -0.048 0.000 2.352 92 V HA 0.228 4.348 4.120 -0.000 0.000 0.253 92 V C 1.214 177.309 176.094 0.002 0.000 1.083 92 V CA -0.135 62.153 62.300 -0.020 0.000 0.993 92 V CB -0.481 31.323 31.823 -0.032 0.000 1.111 92 V HN 0.441 nan 8.190 nan 0.000 0.490 93 I N 3.158 123.738 120.570 0.017 0.000 2.193 93 I HA 0.108 4.278 4.170 -0.000 0.000 0.240 93 I C 1.207 177.355 176.117 0.051 0.000 1.084 93 I CA 1.492 62.810 61.300 0.030 0.000 1.365 93 I CB 0.054 38.071 38.000 0.028 0.000 1.064 93 I HN 0.690 nan 8.210 nan 0.000 0.410 94 A N -0.468 122.399 122.820 0.079 0.000 2.610 94 A HA 0.441 4.761 4.320 -0.000 0.000 0.291 94 A C -1.358 176.367 177.584 0.234 0.000 1.086 94 A CA -0.497 51.619 52.037 0.131 0.000 0.677 94 A CB 0.692 19.761 19.000 0.115 0.000 1.278 94 A HN 0.134 nan 8.150 nan 0.000 0.414 95 F N 2.239 122.226 119.950 0.062 0.000 2.404 95 F HA 0.359 4.886 4.527 -0.000 0.000 0.359 95 F C 0.505 176.369 175.800 0.107 0.000 1.134 95 F CA -0.566 57.487 58.000 0.089 0.000 1.160 95 F CB 0.354 39.374 39.000 0.034 0.000 1.186 95 F HN 0.726 nan 8.300 nan 0.000 0.526 96 F N 4.341 124.496 119.950 0.342 0.000 2.060 96 F HA 0.204 4.731 4.527 -0.000 0.000 0.295 96 F C 1.350 177.149 175.800 -0.003 0.000 1.120 96 F CA 1.795 59.854 58.000 0.098 0.000 1.205 96 F CB -0.307 38.728 39.000 0.058 0.000 0.986 96 F HN 0.451 nan 8.300 nan 0.000 0.470 97 G N -1.184 107.729 108.800 0.189 0.000 2.430 97 G HA2 0.415 4.375 3.960 -0.000 0.000 0.300 97 G HA3 0.415 4.375 3.960 -0.000 0.000 0.300 97 G C -1.863 173.093 174.900 0.094 0.000 1.330 97 G CA -0.764 44.303 45.100 -0.055 0.000 0.813 97 G HN -0.012 nan 8.290 nan 0.000 0.487 98 I N 1.142 121.725 120.570 0.021 0.000 2.437 98 I HA 0.253 4.423 4.170 -0.000 0.000 0.279 98 I C 1.098 177.267 176.117 0.087 0.000 1.028 98 I CA -0.673 60.698 61.300 0.118 0.000 1.142 98 I CB 1.928 39.953 38.000 0.041 0.000 1.266 98 I HN 0.597 nan 8.210 nan 0.000 0.461 99 K N 3.223 123.696 120.400 0.122 0.000 2.032 99 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 99 K C 0.171 176.796 176.600 0.043 0.000 1.048 99 K CA 1.818 58.151 56.287 0.078 0.000 0.927 99 K CB 0.143 32.691 32.500 0.078 0.000 0.712 99 K HN 0.637 nan 8.250 nan 0.000 0.441 100 D N -1.761 118.662 120.400 0.038 0.000 2.717 100 D HA 0.309 4.949 4.640 -0.000 0.000 0.223 100 D C -1.879 174.395 176.300 -0.043 0.000 1.240 100 D CA -0.532 53.464 54.000 -0.007 0.000 0.801 100 D CB 1.976 42.771 40.800 -0.009 0.000 1.556 100 D HN -0.175 nan 8.370 nan 0.000 0.462 101 V N 3.267 123.105 119.914 -0.127 0.000 2.623 101 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 101 V C -0.383 175.453 176.094 -0.430 0.000 1.054 101 V CA -0.718 61.412 62.300 -0.284 0.000 0.882 101 V CB 1.993 33.604 31.823 -0.353 0.000 1.002 101 V HN 0.441 nan 8.190 nan 0.000 0.424 102 R N 3.775 124.017 120.500 -0.430 0.000 2.439 102 R HA 0.560 4.900 4.340 -0.000 0.000 0.310 102 R C -1.457 174.602 176.300 -0.401 0.000 0.955 102 R CA -0.436 55.455 56.100 -0.349 0.000 0.853 102 R CB 1.994 32.211 30.300 -0.138 0.000 1.171 102 R HN 0.605 nan 8.270 nan 0.000 0.449 103 F N 4.493 124.442 119.950 -0.002 0.000 2.377 103 F HA 0.184 4.710 4.527 -0.000 0.000 0.360 103 F C 1.394 177.199 175.800 0.008 0.000 1.147 103 F CA -0.440 57.553 58.000 -0.012 0.000 1.170 103 F CB 0.580 39.565 39.000 -0.025 0.000 1.339 103 F HN 0.378 nan 8.300 nan 0.000 0.552 104 L N 1.277 122.576 121.223 0.127 0.000 2.071 104 L HA 0.143 4.483 4.340 -0.000 0.000 0.201 104 L C 1.086 178.022 176.870 0.110 0.000 1.076 104 L CA 0.750 55.648 54.840 0.095 0.000 0.755 104 L CB -0.121 41.971 42.059 0.055 0.000 0.915 104 L HN 0.382 nan 8.230 nan 0.000 0.445 105 R N -0.007 120.552 120.500 0.098 0.000 2.803 105 R HA 0.418 4.758 4.340 -0.000 0.000 0.276 105 R C -2.620 173.701 176.300 0.035 0.000 0.978 105 R CA -1.996 54.159 56.100 0.091 0.000 0.939 105 R CB 1.775 32.123 30.300 0.080 0.000 1.179 105 R HN -0.180 nan 8.270 nan 0.000 0.472 106 P HA 0.146 nan 4.420 nan 0.000 0.277 106 P C -1.035 176.030 177.300 -0.392 0.000 1.240 106 P CA -0.319 62.610 63.100 -0.284 0.000 0.798 106 P CB 1.280 32.723 31.700 -0.428 0.000 0.979 107 V N 3.499 123.152 119.914 -0.434 0.000 2.370 107 V HA 0.277 4.397 4.120 -0.000 0.000 0.283 107 V C 0.161 176.021 176.094 -0.389 0.000 1.023 107 V CA -0.327 61.797 62.300 -0.293 0.000 0.857 107 V CB 0.187 31.911 31.823 -0.166 0.000 0.985 107 V HN 0.368 nan 8.190 nan 0.000 0.443 108 F N 3.397 123.346 119.950 -0.002 0.000 2.378 108 F HA 0.474 5.001 4.527 -0.000 0.000 0.325 108 F C 1.542 177.350 175.800 0.014 0.000 1.097 108 F CA -0.716 57.291 58.000 0.011 0.000 1.079 108 F CB 0.825 39.846 39.000 0.035 0.000 1.240 108 F HN 0.324 nan 8.300 nan 0.000 0.519 109 I N 1.212 121.929 120.570 0.245 0.000 2.597 109 I HA -0.260 3.910 4.170 -0.000 0.000 0.262 109 I C 1.941 178.123 176.117 0.109 0.000 1.194 109 I CA 1.739 63.127 61.300 0.147 0.000 1.437 109 I CB -0.557 37.532 38.000 0.149 0.000 1.096 109 I HN 0.782 nan 8.210 nan 0.000 0.451 110 G N -0.925 107.949 108.800 0.124 0.000 3.192 110 G HA2 0.037 3.997 3.960 -0.000 0.000 0.239 110 G HA3 0.037 3.997 3.960 -0.000 0.000 0.239 110 G C 0.040 174.987 174.900 0.077 0.000 1.084 110 G CA -0.273 44.875 45.100 0.080 0.000 0.784 110 G HN 0.155 nan 8.290 nan 0.000 0.540 111 D N 1.066 121.527 120.400 0.101 0.000 2.382 111 D HA 0.335 4.975 4.640 -0.000 0.000 0.240 111 D C -0.053 176.274 176.300 0.045 0.000 1.146 111 D CA 0.754 54.804 54.000 0.083 0.000 0.897 111 D CB 1.225 42.085 40.800 0.100 0.000 1.197 111 D HN -0.141 nan 8.370 nan 0.000 0.432 112 T N 1.907 116.483 114.554 0.037 0.000 2.842 112 T HA 0.452 4.802 4.350 -0.000 0.000 0.308 112 T C 0.390 175.101 174.700 0.017 0.000 1.041 112 T CA -0.664 61.450 62.100 0.022 0.000 0.964 112 T CB 0.037 68.918 68.868 0.021 0.000 0.972 112 T HN 0.248 nan 8.240 nan 0.000 0.460 113 I N 0.624 121.198 120.570 0.006 0.000 2.488 113 I HA 0.933 5.103 4.170 -0.000 0.000 0.299 113 I C -0.268 175.849 176.117 0.000 0.000 0.984 113 I CA -1.126 60.175 61.300 0.002 0.000 1.250 113 I CB 1.329 39.321 38.000 -0.012 0.000 1.389 113 I HN 0.562 nan 8.210 nan 0.000 0.488 114 A N 4.253 127.075 122.820 0.004 0.000 2.398 114 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 114 A C -0.643 176.945 177.584 0.007 0.000 1.041 114 A CA -0.496 51.543 52.037 0.005 0.000 0.711 114 A CB 1.454 20.460 19.000 0.009 0.000 1.240 114 A HN 1.148 nan 8.150 nan 0.000 0.420 115 A N 1.333 124.156 122.820 0.005 0.000 2.356 115 A HA 0.944 5.264 4.320 -0.000 0.000 0.323 115 A C 0.060 177.657 177.584 0.022 0.000 1.119 115 A CA 0.039 52.083 52.037 0.011 0.000 0.790 115 A CB 1.203 20.203 19.000 -0.000 0.000 1.273 115 A HN 2.179 nan 8.150 nan 0.000 0.452 116 S N -0.268 115.454 115.700 0.037 0.000 2.546 116 S HA 0.849 5.319 4.470 -0.000 0.000 0.274 116 S C -0.644 174.004 174.600 0.080 0.000 1.121 116 S CA -0.088 58.142 58.200 0.049 0.000 0.887 116 S CB 1.663 64.887 63.200 0.041 0.000 1.094 116 S HN 2.132 nan 8.310 nan 0.000 0.474 117 A N 1.245 124.124 122.820 0.098 0.000 2.371 117 A HA 0.843 5.163 4.320 -0.000 0.000 0.311 117 A C -0.677 176.991 177.584 0.140 0.000 1.068 117 A CA -0.608 51.520 52.037 0.153 0.000 0.744 117 A CB 1.515 20.630 19.000 0.192 0.000 1.239 117 A HN 0.929 nan 8.150 nan 0.000 0.435 118 E N 1.943 122.218 120.200 0.125 0.000 2.256 118 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 118 E C -1.422 175.175 176.600 -0.004 0.000 0.877 118 E CA -0.636 55.801 56.400 0.063 0.000 0.757 118 E CB 1.951 31.665 29.700 0.024 0.000 1.183 118 E HN 0.434 nan 8.360 nan 0.000 0.418 119 V N 5.089 124.955 119.914 -0.081 0.000 2.479 119 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 119 V C 1.102 177.071 176.094 -0.208 0.000 1.031 119 V CA 0.294 62.422 62.300 -0.286 0.000 1.038 119 V CB 0.766 32.416 31.823 -0.287 0.000 0.981 119 V HN 0.670 nan 8.190 nan 0.000 0.478 120 V N 1.363 121.136 119.914 -0.235 0.000 3.604 120 V HA 0.505 4.625 4.120 -0.000 0.000 0.277 120 V C 0.295 176.302 176.094 -0.145 0.000 1.399 120 V CA 0.331 62.542 62.300 -0.149 0.000 1.034 120 V CB 0.169 31.930 31.823 -0.105 0.000 0.824 120 V HN 0.835 nan 8.190 nan 0.000 0.439 121 E N 0.440 120.524 120.200 -0.194 0.000 2.390 121 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 121 E C -1.773 174.741 176.600 -0.143 0.000 0.992 121 E CA -0.770 55.546 56.400 -0.139 0.000 0.790 121 E CB 2.288 31.930 29.700 -0.097 0.000 1.248 121 E HN 0.369 nan 8.360 nan 0.000 0.447 122 K N 2.200 122.559 120.400 -0.070 0.000 2.501 122 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 122 K C -1.339 175.346 176.600 0.142 0.000 0.934 122 K CA -0.764 55.543 56.287 0.032 0.000 0.797 122 K CB 2.489 34.905 32.500 -0.139 0.000 1.270 122 K HN 0.440 nan 8.250 nan 0.000 0.431 123 Q N 1.635 121.601 119.800 0.277 0.000 2.345 123 Q HA 0.197 4.537 4.340 -0.000 0.000 0.275 123 Q C -1.833 174.222 176.000 0.092 0.000 1.063 123 Q CA -0.750 55.146 55.803 0.155 0.000 0.819 123 Q CB 2.393 31.153 28.738 0.037 0.000 1.356 123 Q HN 0.606 nan 8.270 nan 0.000 0.418 124 D N 0.872 121.309 120.400 0.063 0.000 2.304 124 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 124 D C -0.563 175.722 176.300 -0.025 0.000 1.089 124 D CA 0.197 54.170 54.000 -0.045 0.000 0.910 124 D CB 0.728 41.541 40.800 0.023 0.000 1.199 124 D HN 0.430 nan 8.370 nan 0.000 0.426 125 F N 1.216 121.017 119.950 -0.248 0.000 2.495 125 F HA 0.224 4.751 4.527 -0.000 0.000 0.272 125 F C -0.080 175.654 175.800 -0.109 0.000 0.919 125 F CA 0.315 58.205 58.000 -0.184 0.000 1.178 125 F CB 0.387 39.242 39.000 -0.241 0.000 1.030 125 F HN 0.530 nan 8.300 nan 0.000 0.777 126 D N -0.785 119.582 120.400 -0.056 0.000 2.825 126 D HA 0.066 4.706 4.640 -0.000 0.000 0.327 126 D C 0.271 176.552 176.300 -0.031 0.000 1.277 126 D CA -0.046 53.892 54.000 -0.103 0.000 0.950 126 D CB 0.223 40.977 40.800 -0.077 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.336 120.522 120.200 -0.022 0.000 2.418 127 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 127 E C 0.723 177.331 176.600 0.014 0.000 1.026 127 E CA 0.965 57.362 56.400 -0.005 0.000 0.862 127 E CB -0.132 29.564 29.700 -0.006 0.000 0.799 127 E HN 0.469 nan 8.360 nan 0.000 0.518 128 K N 0.413 120.830 120.400 0.029 0.000 2.374 128 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 128 K C 0.178 176.803 176.600 0.042 0.000 1.040 128 K CA 0.422 56.736 56.287 0.044 0.000 1.085 128 K CB 0.823 33.356 32.500 0.056 0.000 0.873 128 K HN 0.213 nan 8.250 nan 0.000 0.539 129 S N -1.036 114.669 115.700 0.008 0.000 2.615 129 S HA 0.677 5.147 4.470 -0.000 0.000 0.268 129 S C -0.650 173.771 174.600 -0.299 0.000 1.146 129 S CA -0.857 57.286 58.200 -0.096 0.000 0.818 129 S CB 1.857 65.032 63.200 -0.042 0.000 1.111 129 S HN 0.092 nan 8.310 nan 0.000 0.465 130 G N -0.192 108.171 108.800 -0.727 0.000 2.672 130 G HA2 0.716 4.676 3.960 -0.000 0.000 0.292 130 G HA3 0.716 4.676 3.960 -0.000 0.000 0.292 130 G C -0.765 173.649 174.900 -0.810 0.000 1.375 130 G CA -0.331 44.067 45.100 -1.170 0.000 0.890 130 G HN 1.795 nan 8.290 nan 0.000 0.476 131 V N -1.032 118.566 119.914 -0.526 0.000 2.427 131 V HA 0.805 4.925 4.120 -0.000 0.000 0.286 131 V C -0.305 175.756 176.094 -0.056 0.000 1.034 131 V CA -0.900 61.175 62.300 -0.376 0.000 0.893 131 V CB 1.187 32.624 31.823 -0.642 0.000 0.982 131 V HN 0.517 nan 8.190 nan 0.000 0.452 132 V N 3.972 123.887 119.914 0.002 0.000 2.459 132 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 132 V C 0.455 176.449 176.094 -0.167 0.000 1.029 132 V CA -0.091 62.176 62.300 -0.055 0.000 0.874 132 V CB 1.858 33.636 31.823 -0.074 0.000 0.985 132 V HN 1.075 nan 8.190 nan 0.000 0.438 133 T N 4.657 119.035 114.554 -0.294 0.000 2.794 133 T HA 0.659 5.009 4.350 -0.000 0.000 0.280 133 T C -1.053 173.359 174.700 -0.480 0.000 0.987 133 T CA -0.148 61.808 62.100 -0.239 0.000 0.993 133 T CB 0.672 69.466 68.868 -0.123 0.000 0.939 133 T HN 0.429 nan 8.240 nan 0.000 0.449 134 Y N 1.310 121.337 120.300 -0.456 0.000 2.468 134 Y HA 0.533 5.083 4.550 -0.000 0.000 0.342 134 Y C 0.430 176.101 175.900 -0.382 0.000 1.021 134 Y CA -1.219 56.563 58.100 -0.531 0.000 1.079 134 Y CB 1.471 39.343 38.460 -0.981 0.000 1.226 134 Y HN 0.388 nan 8.280 nan 0.000 0.460 135 K N 2.897 123.278 120.400 -0.031 0.000 2.240 135 K HA 0.498 4.818 4.320 -0.000 0.000 0.271 135 K C -1.670 174.998 176.600 0.114 0.000 1.018 135 K CA -0.742 55.563 56.287 0.030 0.000 0.874 135 K CB 0.768 33.273 32.500 0.009 0.000 1.098 135 K HN 0.636 nan 8.250 nan 0.000 0.458 136 L N 3.665 124.996 121.223 0.181 0.000 2.295 136 L HA 0.392 4.732 4.340 -0.000 0.000 0.285 136 L C -1.047 175.881 176.870 0.096 0.000 1.035 136 L CA 0.246 55.208 54.840 0.203 0.000 0.806 136 L CB 1.386 43.614 42.059 0.281 0.000 1.214 136 L HN 0.685 nan 8.230 nan 0.000 0.426 137 E N 3.532 123.776 120.200 0.073 0.000 2.246 137 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 137 E C -1.636 174.983 176.600 0.031 0.000 0.880 137 E CA -0.681 55.743 56.400 0.040 0.000 0.762 137 E CB 2.335 32.057 29.700 0.036 0.000 1.180 137 E HN 0.417 nan 8.360 nan 0.000 0.416 138 V N 4.112 124.038 119.914 0.020 0.000 2.444 138 V HA 0.392 4.512 4.120 -0.000 0.000 0.294 138 V C -0.183 175.921 176.094 0.018 0.000 1.022 138 V CA -0.746 61.563 62.300 0.015 0.000 0.850 138 V CB 1.323 33.152 31.823 0.009 0.000 0.992 138 V HN 0.623 nan 8.190 nan 0.000 0.426 139 K N 3.106 123.517 120.400 0.018 0.000 2.346 139 K HA 0.762 5.082 4.320 -0.000 0.000 0.238 139 K C -0.596 176.018 176.600 0.023 0.000 1.039 139 K CA -0.938 55.362 56.287 0.023 0.000 0.861 139 K CB 1.838 34.352 32.500 0.024 0.000 1.278 139 K HN 0.607 nan 8.250 nan 0.000 0.460 140 N N -0.963 117.756 118.700 0.031 0.000 2.741 140 N HA -0.003 4.737 4.740 -0.000 0.000 0.310 140 N C 0.727 176.258 175.510 0.035 0.000 1.295 140 N CA -0.705 52.367 53.050 0.036 0.000 0.893 140 N CB 0.345 38.864 38.487 0.052 0.000 1.247 140 N HN 0.735 nan 8.380 nan 0.000 0.596 141 Q N 0.086 119.909 119.800 0.039 0.000 2.248 141 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 141 Q C 0.156 176.176 176.000 0.033 0.000 0.984 141 Q CA 1.564 57.388 55.803 0.034 0.000 0.875 141 Q CB -0.460 28.300 28.738 0.036 0.000 0.910 141 Q HN 0.866 nan 8.270 nan 0.000 0.433 142 R N -0.521 120.002 120.500 0.039 0.000 2.694 142 R HA 0.471 4.811 4.340 -0.000 0.000 0.334 142 R C 0.835 177.155 176.300 0.033 0.000 1.143 142 R CA 0.214 56.335 56.100 0.036 0.000 1.073 142 R CB -0.099 30.226 30.300 0.040 0.000 1.366 142 R HN 0.226 nan 8.270 nan 0.000 0.577 143 G N 0.779 109.597 108.800 0.031 0.000 2.257 143 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.267 143 G C -0.107 174.812 174.900 0.031 0.000 0.984 143 G CA 0.503 45.619 45.100 0.028 0.000 0.626 143 G HN 0.574 nan 8.290 nan 0.000 0.540 144 E N -0.160 120.062 120.200 0.038 0.000 2.413 144 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 144 E C 0.093 176.715 176.600 0.038 0.000 1.015 144 E CA -0.538 55.887 56.400 0.041 0.000 0.916 144 E CB 1.035 30.768 29.700 0.054 0.000 0.947 144 E HN 0.203 nan 8.360 nan 0.000 0.440 145 L N 4.732 125.976 121.223 0.035 0.000 2.283 145 L HA 0.012 4.352 4.340 -0.000 0.000 0.287 145 L C 0.632 177.524 176.870 0.037 0.000 1.073 145 L CA 0.207 55.065 54.840 0.031 0.000 0.822 145 L CB 1.043 43.117 42.059 0.025 0.000 1.186 145 L HN 0.569 nan 8.230 nan 0.000 0.436 146 V N 3.528 123.463 119.914 0.036 0.000 2.825 146 V HA 0.286 4.406 4.120 -0.000 0.000 0.246 146 V C 0.412 176.538 176.094 0.053 0.000 1.068 146 V CA 0.467 62.793 62.300 0.044 0.000 1.088 146 V CB -0.137 31.704 31.823 0.031 0.000 0.733 146 V HN 0.577 nan 8.190 nan 0.000 0.468 147 L N -0.605 120.635 121.223 0.029 0.000 2.466 147 L HA 0.771 5.111 4.340 -0.000 0.000 0.258 147 L C -1.003 175.848 176.870 -0.031 0.000 0.973 147 L CA -0.010 54.827 54.840 -0.004 0.000 0.826 147 L CB 2.335 44.409 42.059 0.025 0.000 1.372 147 L HN 0.127 nan 8.230 nan 0.000 0.409 148 T N 2.568 117.073 114.554 -0.081 0.000 2.912 148 T HA 0.923 5.273 4.350 -0.000 0.000 0.299 148 T C -1.385 173.270 174.700 -0.075 0.000 1.052 148 T CA 0.187 62.258 62.100 -0.048 0.000 0.996 148 T CB 1.647 70.496 68.868 -0.031 0.000 1.070 148 T HN 1.020 nan 8.240 nan 0.000 0.465 149 A N 2.858 125.677 122.820 -0.002 0.000 2.610 149 A HA 0.817 5.136 4.320 -0.000 0.000 0.291 149 A C -2.322 175.331 177.584 0.116 0.000 1.086 149 A CA -0.611 51.443 52.037 0.028 0.000 0.677 149 A CB 1.512 20.529 19.000 0.029 0.000 1.278 149 A HN 0.699 nan 8.150 nan 0.000 0.414 150 L N 1.685 122.986 121.223 0.130 0.000 2.376 150 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 150 L C -1.035 175.983 176.870 0.247 0.000 0.987 150 L CA -0.297 54.623 54.840 0.133 0.000 0.828 150 L CB 1.197 43.294 42.059 0.063 0.000 1.249 150 L HN 0.779 nan 8.230 nan 0.000 0.409 151 Y N 1.442 121.848 120.300 0.176 0.000 2.581 151 Y HA 0.913 5.463 4.550 -0.000 0.000 0.345 151 Y C -0.665 175.437 175.900 0.337 0.000 1.036 151 Y CA -1.143 57.115 58.100 0.264 0.000 1.042 151 Y CB 1.872 40.528 38.460 0.327 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.231 117.233 115.700 0.502 0.000 2.549 152 S HA 0.963 5.433 4.470 -0.000 0.000 0.280 152 S C -1.135 173.772 174.600 0.512 0.000 1.109 152 S CA -0.452 57.975 58.200 0.377 0.000 0.905 152 S CB 1.662 64.994 63.200 0.220 0.000 1.081 152 S HN 1.459 nan 8.310 nan 0.000 0.477 153 A N 1.865 124.903 122.820 0.364 0.000 2.374 153 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 153 A C -0.980 176.671 177.584 0.112 0.000 1.094 153 A CA -0.864 51.348 52.037 0.292 0.000 0.765 153 A CB 1.307 20.423 19.000 0.194 0.000 1.268 153 A HN 1.077 nan 8.150 nan 0.000 0.438 154 L N 3.824 125.095 121.223 0.080 0.000 2.255 154 L HA 0.667 5.007 4.340 -0.000 0.000 0.289 154 L C -0.605 176.241 176.870 -0.040 0.000 1.046 154 L CA -0.614 54.162 54.840 -0.107 0.000 0.816 154 L CB 0.199 42.201 42.059 -0.096 0.000 1.197 154 L HN 0.695 nan 8.230 nan 0.000 0.427 155 I N 1.633 122.174 120.570 -0.049 0.000 2.530 155 I HA 0.544 4.714 4.170 -0.000 0.000 0.297 155 I C -0.270 175.859 176.117 0.019 0.000 1.011 155 I CA -1.089 60.222 61.300 0.018 0.000 1.107 155 I CB 1.686 39.740 38.000 0.090 0.000 1.285 155 I HN 0.606 nan 8.210 nan 0.000 0.436 156 R N 4.205 124.738 120.500 0.056 0.000 2.679 156 R HA 0.217 4.557 4.340 -0.000 0.000 0.268 156 R C -0.529 175.923 176.300 0.253 0.000 1.044 156 R CA 0.227 56.400 56.100 0.121 0.000 1.105 156 R CB 0.641 31.025 30.300 0.140 0.000 0.989 156 R HN 0.666 nan 8.270 nan 0.000 0.447 157 K N 1.751 122.284 120.400 0.222 0.000 2.098 157 K HA 0.186 4.506 4.320 -0.000 0.000 0.261 157 K C -0.374 176.329 176.600 0.173 0.000 0.987 157 K CA -0.609 55.826 56.287 0.246 0.000 0.916 157 K CB 1.417 34.000 32.500 0.138 0.000 1.039 157 K HN 0.608 nan 8.250 nan 0.000 0.455 158 T N 4.107 118.632 114.554 -0.050 0.000 2.934 158 T HA 0.027 4.377 4.350 -0.000 0.000 0.306 158 T C -1.467 173.056 174.700 -0.294 0.000 1.042 158 T CA -0.994 60.750 62.100 -0.595 0.000 1.145 158 T CB -0.084 68.495 68.868 -0.481 0.000 0.982 158 T HN 0.501 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.024 63.100 -0.126 0.000 0.800 159 P CB 0.000 31.643 31.700 -0.094 0.000 0.726