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 2zgq_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSAANLNAGA GNPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDV ANQFAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT EETSIFSTVV DATA SEQUENCE EAVTYTGLAL EHHHHHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.325 176.300 0.042 0.000 1.140 0 M CA 0.000 55.322 55.300 0.036 0.000 0.988 0 M CB 0.000 32.618 32.600 0.030 0.000 1.302 1 Q N 1.050 120.878 119.800 0.047 0.000 2.337 1 Q HA 0.600 4.939 4.340 -0.002 0.000 0.270 1 Q C -0.097 175.933 176.000 0.050 0.000 1.002 1 Q CA 0.977 56.816 55.803 0.061 0.000 0.888 1 Q CB 1.012 29.793 28.738 0.071 0.000 1.222 1 Q HN 0.730 nan 8.270 nan 0.000 0.400 2 G N -0.166 108.665 108.800 0.051 0.000 2.704 2 G HA2 0.623 4.582 3.960 -0.002 0.000 0.293 2 G HA3 0.623 4.582 3.960 -0.002 0.000 0.293 2 G C -1.614 173.273 174.900 -0.021 0.000 1.421 2 G CA -0.603 44.507 45.100 0.016 0.000 0.870 2 G HN 0.409 nan 8.290 nan 0.000 0.492 3 V N 1.572 121.436 119.914 -0.083 0.000 2.495 3 V HA 0.542 4.661 4.120 -0.002 0.000 0.298 3 V C -0.674 175.305 176.094 -0.191 0.000 1.031 3 V CA -1.035 61.139 62.300 -0.211 0.000 0.871 3 V CB 1.734 33.413 31.823 -0.239 0.000 0.988 3 V HN 0.692 nan 8.190 nan 0.000 0.432 4 N N 4.260 122.832 118.700 -0.213 0.000 2.258 4 N HA 0.649 5.388 4.740 -0.002 0.000 0.299 4 N C -1.313 173.997 175.510 -0.334 0.000 1.047 4 N CA -0.432 52.466 53.050 -0.254 0.000 0.814 4 N CB 2.997 41.416 38.487 -0.113 0.000 1.413 4 N HN 0.492 nan 8.380 nan 0.000 0.478 5 I N 2.334 122.605 120.570 -0.498 0.000 2.433 5 I HA 0.395 4.564 4.170 -0.002 0.000 0.292 5 I C -1.155 174.625 176.117 -0.562 0.000 1.001 5 I CA -0.674 60.404 61.300 -0.370 0.000 1.119 5 I CB 0.998 38.851 38.000 -0.245 0.000 1.289 5 I HN 0.355 nan 8.210 nan 0.000 0.438 6 Y N 3.371 123.637 120.300 -0.057 0.000 2.499 6 Y HA 0.430 4.981 4.550 0.001 0.000 0.347 6 Y C -0.509 175.394 175.900 0.005 0.000 0.987 6 Y CA -1.121 56.968 58.100 -0.020 0.000 1.044 6 Y CB 1.537 39.992 38.460 -0.008 0.000 1.245 6 Y HN 0.427 nan 8.280 nan 0.000 0.461 7 N N 2.540 121.340 118.700 0.167 0.000 2.518 7 N HA 0.490 5.229 4.740 -0.002 0.000 0.254 7 N C -1.460 174.151 175.510 0.169 0.000 0.979 7 N CA -0.312 52.816 53.050 0.130 0.000 0.930 7 N CB 0.992 39.523 38.487 0.073 0.000 1.152 7 N HN 0.465 nan 8.380 nan 0.000 0.505 8 I N 0.863 121.557 120.570 0.207 0.000 2.312 8 I HA 0.242 4.411 4.170 -0.002 0.000 0.290 8 I C 0.458 176.765 176.117 0.316 0.000 1.008 8 I CA -0.527 60.927 61.300 0.257 0.000 1.226 8 I CB 1.185 39.379 38.000 0.323 0.000 1.371 8 I HN 0.375 nan 8.210 nan 0.000 0.468 9 S N 4.753 120.595 115.700 0.237 0.000 2.601 9 S HA 0.543 5.012 4.470 -0.002 0.000 0.271 9 S C 0.427 175.132 174.600 0.174 0.000 1.305 9 S CA -0.680 57.650 58.200 0.217 0.000 1.022 9 S CB 0.952 64.225 63.200 0.121 0.000 0.940 9 S HN 0.694 nan 8.310 nan 0.000 0.525 10 A N 2.563 125.431 122.820 0.080 0.000 2.561 10 A HA 0.449 4.768 4.320 -0.002 0.000 0.251 10 A C 1.424 178.878 177.584 -0.216 0.000 1.062 10 A CA 0.514 52.338 52.037 -0.355 0.000 0.761 10 A CB -1.427 17.420 19.000 -0.254 0.000 0.986 10 A HN 2.103 nan 8.150 nan 0.000 0.510 11 G N 1.968 110.610 108.800 -0.263 0.000 2.131 11 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.223 11 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.223 11 G C 0.328 175.216 174.900 -0.020 0.000 0.990 11 G CA 0.906 45.943 45.100 -0.106 0.000 0.671 11 G HN 2.347 nan 8.290 nan 0.000 0.521 12 T N -2.175 112.390 114.554 0.019 0.000 2.887 12 T HA 0.880 5.229 4.350 -0.002 0.000 0.292 12 T C -0.073 174.693 174.700 0.110 0.000 1.087 12 T CA 0.395 62.532 62.100 0.061 0.000 1.009 12 T CB 2.360 71.271 68.868 0.072 0.000 1.203 12 T HN 1.551 nan 8.240 nan 0.000 0.518 13 S N -0.426 115.330 115.700 0.094 0.000 2.667 13 S HA 0.889 5.358 4.470 -0.002 0.000 0.292 13 S C -0.614 174.035 174.600 0.082 0.000 1.126 13 S CA -0.523 57.746 58.200 0.115 0.000 0.881 13 S CB 1.333 64.584 63.200 0.084 0.000 1.132 13 S HN 1.912 nan 8.310 nan 0.000 0.492 14 V N -1.704 118.248 119.914 0.064 0.000 2.932 14 V HA 0.632 4.751 4.120 -0.002 0.000 0.307 14 V C -1.678 174.394 176.094 -0.038 0.000 1.147 14 V CA -0.924 61.391 62.300 0.024 0.000 0.951 14 V CB 1.807 33.651 31.823 0.035 0.000 1.031 14 V HN 0.885 nan 8.190 nan 0.000 0.426 15 D N 3.500 123.894 120.400 -0.010 0.000 2.256 15 D HA 0.512 5.151 4.640 -0.002 0.000 0.250 15 D C -0.028 176.247 176.300 -0.042 0.000 1.093 15 D CA 0.056 54.045 54.000 -0.018 0.000 0.882 15 D CB 2.107 42.916 40.800 0.015 0.000 1.185 15 D HN 0.596 nan 8.370 nan 0.000 0.437 16 L N 1.471 122.645 121.223 -0.081 0.000 2.371 16 L HA 0.237 4.575 4.340 -0.002 0.000 0.272 16 L C 1.569 178.511 176.870 0.119 0.000 1.124 16 L CA -0.536 54.269 54.840 -0.058 0.000 0.816 16 L CB 1.031 43.037 42.059 -0.088 0.000 1.129 16 L HN 0.449 nan 8.230 nan 0.000 0.448 17 A N 2.899 125.875 122.820 0.261 0.000 1.968 17 A HA 0.268 4.587 4.320 -0.002 0.000 0.217 17 A C 1.002 178.647 177.584 0.103 0.000 1.169 17 A CA 1.204 53.334 52.037 0.155 0.000 0.638 17 A CB -0.081 18.995 19.000 0.126 0.000 0.812 17 A HN 0.725 nan 8.150 nan 0.000 0.446 18 A N 0.640 123.530 122.820 0.117 0.000 2.335 18 A HA 0.644 4.963 4.320 -0.002 0.000 0.304 18 A C -2.841 174.784 177.584 0.069 0.000 1.118 18 A CA -1.809 50.275 52.037 0.077 0.000 0.757 18 A CB 0.873 19.913 19.000 0.067 0.000 1.188 18 A HN 0.177 nan 8.150 nan 0.000 0.460 19 P HA 0.220 nan 4.420 nan 0.000 0.272 19 P C -0.419 176.914 177.300 0.055 0.000 1.230 19 P CA 0.005 63.135 63.100 0.049 0.000 0.788 19 P CB 0.977 32.708 31.700 0.051 0.000 0.949 20 V N 2.094 122.042 119.914 0.057 0.000 2.407 20 V HA 0.383 4.502 4.120 -0.002 0.000 0.278 20 V C 0.881 177.031 176.094 0.093 0.000 1.037 20 V CA 0.315 62.657 62.300 0.071 0.000 0.900 20 V CB 1.002 32.862 31.823 0.063 0.000 0.983 20 V HN 0.759 nan 8.190 nan 0.000 0.459 21 T N 2.608 117.216 114.554 0.090 0.000 2.693 21 T HA 0.340 4.689 4.350 -0.002 0.000 0.278 21 T C -0.033 174.718 174.700 0.086 0.000 0.994 21 T CA -0.342 61.810 62.100 0.087 0.000 1.033 21 T CB 1.733 70.644 68.868 0.071 0.000 1.342 21 T HN 0.611 nan 8.240 nan 0.000 0.538 22 T N 1.546 116.141 114.554 0.069 0.000 2.866 22 T HA 0.395 4.744 4.350 -0.002 0.000 0.293 22 T C 1.313 176.064 174.700 0.086 0.000 1.005 22 T CA 1.372 63.513 62.100 0.068 0.000 1.162 22 T CB -0.162 68.737 68.868 0.052 0.000 0.968 22 T HN 1.202 nan 8.240 nan 0.000 0.530 23 G N 3.332 112.201 108.800 0.114 0.000 2.213 23 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.236 23 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.236 23 G C -0.069 174.912 174.900 0.135 0.000 0.991 23 G CA -0.195 44.983 45.100 0.131 0.000 0.629 23 G HN 0.656 nan 8.290 nan 0.000 0.517 24 D N 0.097 120.567 120.400 0.117 0.000 2.387 24 D HA 0.738 5.377 4.640 -0.002 0.000 0.251 24 D C 0.749 177.097 176.300 0.080 0.000 1.141 24 D CA 0.138 54.202 54.000 0.107 0.000 0.987 24 D CB 1.257 42.114 40.800 0.096 0.000 1.116 24 D HN 0.353 nan 8.370 nan 0.000 0.491 25 I N 0.020 120.623 120.570 0.054 0.000 2.802 25 I HA 0.365 4.534 4.170 -0.002 0.000 0.298 25 I C -0.982 175.130 176.117 -0.008 0.000 1.176 25 I CA -1.052 60.201 61.300 -0.079 0.000 1.025 25 I CB 2.605 40.463 38.000 -0.237 0.000 1.243 25 I HN -0.050 nan 8.210 nan 0.000 0.424 26 V N 3.974 123.813 119.914 -0.124 0.000 2.760 26 V HA 0.662 4.781 4.120 -0.002 0.000 0.309 26 V C -0.914 175.022 176.094 -0.263 0.000 1.077 26 V CA 0.134 62.332 62.300 -0.170 0.000 0.910 26 V CB 2.392 34.073 31.823 -0.237 0.000 1.008 26 V HN 0.834 nan 8.190 nan 0.000 0.424 27 T N 7.213 121.588 114.554 -0.298 0.000 2.848 27 T HA 0.611 4.960 4.350 -0.002 0.000 0.285 27 T C -1.033 173.330 174.700 -0.562 0.000 0.995 27 T CA -0.015 61.842 62.100 -0.406 0.000 0.970 27 T CB 0.991 69.582 68.868 -0.461 0.000 0.976 27 T HN 0.406 nan 8.240 nan 0.000 0.441 28 F N 2.836 122.552 119.950 -0.390 0.000 2.404 28 F HA 0.588 5.117 4.527 0.003 0.000 0.354 28 F C -0.244 175.241 175.800 -0.525 0.000 1.122 28 F CA -1.073 56.738 58.000 -0.315 0.000 1.080 28 F CB 0.651 39.490 39.000 -0.267 0.000 1.131 28 F HN 0.446 nan 8.300 nan 0.000 0.471 29 F N 1.635 121.532 119.950 -0.089 0.000 2.427 29 F HA 0.470 4.996 4.527 -0.003 0.000 0.346 29 F C 0.341 175.995 175.800 -0.242 0.000 1.120 29 F CA -0.665 57.245 58.000 -0.149 0.000 1.033 29 F CB 1.836 40.782 39.000 -0.090 0.000 1.126 29 F HN 0.317 nan 8.300 nan 0.000 0.462 30 S N 0.778 116.367 115.700 -0.186 0.000 2.503 30 S HA 0.395 4.864 4.470 -0.002 0.000 0.301 30 S C 0.449 175.010 174.600 -0.064 0.000 1.087 30 S CA -0.514 57.537 58.200 -0.248 0.000 1.042 30 S CB 1.112 63.954 63.200 -0.597 0.000 1.043 30 S HN 0.666 nan 8.310 nan 0.000 0.489 31 S N 2.678 118.367 115.700 -0.019 0.000 2.660 31 S HA 0.622 5.091 4.470 -0.002 0.000 0.227 31 S C 0.267 174.878 174.600 0.019 0.000 0.948 31 S CA -0.064 58.142 58.200 0.010 0.000 0.948 31 S CB -0.225 62.983 63.200 0.012 0.000 0.779 31 S HN 1.065 nan 8.310 nan 0.000 0.487 32 A N 0.199 123.035 122.820 0.027 0.000 2.606 32 A HA 0.874 5.193 4.320 -0.002 0.000 0.293 32 A C -0.965 176.653 177.584 0.056 0.000 1.082 32 A CA -0.427 51.632 52.037 0.037 0.000 0.685 32 A CB 1.092 20.118 19.000 0.043 0.000 1.284 32 A HN 1.078 nan 8.150 nan 0.000 0.408 33 A N 1.962 124.781 122.820 -0.002 0.000 2.984 33 A HA 0.546 4.865 4.320 -0.002 0.000 0.320 33 A C -0.907 176.595 177.584 -0.136 0.000 1.142 33 A CA -0.620 51.365 52.037 -0.087 0.000 0.772 33 A CB 0.034 18.988 19.000 -0.076 0.000 1.195 33 A HN 0.591 nan 8.150 nan 0.000 0.459 34 N N 2.831 121.437 118.700 -0.156 0.000 2.868 34 N HA 0.169 4.908 4.740 -0.002 0.000 0.252 34 N C 0.541 175.933 175.510 -0.197 0.000 1.130 34 N CA -0.182 52.785 53.050 -0.139 0.000 1.026 34 N CB 0.965 39.392 38.487 -0.100 0.000 1.335 34 N HN 0.634 nan 8.380 nan 0.000 0.516 35 L N 0.338 121.447 121.223 -0.190 0.000 2.610 35 L HA 0.042 4.381 4.340 -0.002 0.000 0.232 35 L C 0.122 176.925 176.870 -0.112 0.000 1.149 35 L CA 0.563 55.292 54.840 -0.185 0.000 0.872 35 L CB -0.275 41.692 42.059 -0.154 0.000 0.992 35 L HN 0.171 nan 8.230 nan 0.000 0.447 36 N N -0.108 118.536 118.700 -0.092 0.000 2.365 36 N HA 0.251 4.990 4.740 -0.002 0.000 0.257 36 N C 0.234 175.706 175.510 -0.062 0.000 1.287 36 N CA -0.118 52.894 53.050 -0.063 0.000 0.882 36 N CB 0.767 39.227 38.487 -0.045 0.000 1.250 36 N HN 0.106 nan 8.380 nan 0.000 0.507 37 A N 0.019 122.790 122.820 -0.082 0.000 2.366 37 A HA 0.616 4.935 4.320 -0.002 0.000 0.250 37 A C 1.293 178.842 177.584 -0.057 0.000 1.099 37 A CA 0.054 52.047 52.037 -0.072 0.000 0.794 37 A CB -0.395 18.548 19.000 -0.095 0.000 1.056 37 A HN 0.256 nan 8.150 nan 0.000 0.499 38 G N -1.073 107.699 108.800 -0.047 0.000 2.680 38 G HA2 0.486 4.444 3.960 -0.002 0.000 0.274 38 G HA3 0.486 4.444 3.960 -0.002 0.000 0.274 38 G C 0.501 175.376 174.900 -0.041 0.000 1.292 38 G CA 0.172 45.249 45.100 -0.038 0.000 1.007 38 G HN 1.660 nan 8.290 nan 0.000 0.578 39 A N -0.529 122.271 122.820 -0.033 0.000 2.409 39 A HA 0.617 4.936 4.320 -0.002 0.000 0.262 39 A C 1.016 178.580 177.584 -0.034 0.000 1.113 39 A CA 0.313 52.331 52.037 -0.032 0.000 0.790 39 A CB 0.065 19.050 19.000 -0.025 0.000 1.046 39 A HN 1.344 nan 8.150 nan 0.000 0.496 40 G N 0.953 109.730 108.800 -0.038 0.000 2.651 40 G HA2 0.369 4.328 3.960 -0.002 0.000 0.260 40 G HA3 0.369 4.328 3.960 -0.002 0.000 0.260 40 G C 0.282 175.163 174.900 -0.031 0.000 1.216 40 G CA -0.130 44.947 45.100 -0.038 0.000 0.913 40 G HN 0.968 nan 8.290 nan 0.000 0.535 41 N N 0.285 118.969 118.700 -0.027 0.000 2.599 41 N HA 0.137 4.876 4.740 -0.002 0.000 0.309 41 N C -1.710 173.789 175.510 -0.018 0.000 1.743 41 N CA -0.784 52.254 53.050 -0.020 0.000 0.918 41 N CB 1.440 39.919 38.487 -0.014 0.000 1.339 41 N HN 0.403 nan 8.380 nan 0.000 0.493 42 P HA 0.158 nan 4.420 nan 0.000 0.257 42 P C -0.548 176.723 177.300 -0.048 0.000 1.241 42 P CA -0.069 63.008 63.100 -0.040 0.000 0.816 42 P CB 0.374 32.044 31.700 -0.049 0.000 1.150 43 N N 1.151 119.824 118.700 -0.045 0.000 2.488 43 N HA 0.101 4.840 4.740 -0.002 0.000 0.274 43 N C 1.017 176.503 175.510 -0.041 0.000 1.111 43 N CA -0.390 52.630 53.050 -0.050 0.000 0.974 43 N CB 0.679 39.142 38.487 -0.041 0.000 1.089 43 N HN 0.011 nan 8.380 nan 0.000 0.465 44 N N 0.619 119.292 118.700 -0.045 0.000 2.336 44 N HA 0.003 4.742 4.740 -0.002 0.000 0.177 44 N C -0.325 175.148 175.510 -0.062 0.000 1.018 44 N CA 1.025 54.036 53.050 -0.064 0.000 0.878 44 N CB 0.475 38.903 38.487 -0.098 0.000 0.997 44 N HN 0.469 nan 8.380 nan 0.000 0.433 45 T N -0.208 114.335 114.554 -0.018 0.000 2.942 45 T HA 0.291 4.640 4.350 -0.002 0.000 0.327 45 T C -0.730 174.049 174.700 0.132 0.000 1.360 45 T CA -0.772 61.356 62.100 0.048 0.000 1.055 45 T CB 2.426 71.246 68.868 -0.080 0.000 1.261 45 T HN 0.111 nan 8.240 nan 0.000 0.485 46 T N 0.693 115.319 114.554 0.120 0.000 2.893 46 T HA 0.814 5.163 4.350 -0.002 0.000 0.293 46 T C -1.088 173.662 174.700 0.083 0.000 1.027 46 T CA -0.854 61.247 62.100 0.001 0.000 0.988 46 T CB 0.891 69.767 68.868 0.012 0.000 1.043 46 T HN 0.444 nan 8.240 nan 0.000 0.461 47 L N 3.168 124.346 121.223 -0.074 0.000 2.362 47 L HA 0.630 4.969 4.340 -0.002 0.000 0.275 47 L C -0.454 176.289 176.870 -0.213 0.000 0.998 47 L CA -0.968 53.745 54.840 -0.211 0.000 0.820 47 L CB 1.783 43.558 42.059 -0.474 0.000 1.270 47 L HN 0.736 nan 8.230 nan 0.000 0.415 48 N N 3.767 122.366 118.700 -0.169 0.000 2.235 48 N HA 0.559 5.298 4.740 -0.002 0.000 0.293 48 N C -1.566 173.725 175.510 -0.366 0.000 1.083 48 N CA -0.641 52.234 53.050 -0.291 0.000 0.801 48 N CB 3.089 41.288 38.487 -0.479 0.000 1.559 48 N HN 0.213 nan 8.380 nan 0.000 0.472 49 L N 2.051 123.024 121.223 -0.417 0.000 2.305 49 L HA 0.537 4.876 4.340 -0.002 0.000 0.284 49 L C -0.864 175.784 176.870 -0.371 0.000 1.013 49 L CA -0.235 54.444 54.840 -0.269 0.000 0.819 49 L CB 0.511 42.450 42.059 -0.199 0.000 1.227 49 L HN 0.451 nan 8.230 nan 0.000 0.417 50 F N 1.658 121.591 119.950 -0.028 0.000 2.492 50 F HA 0.784 5.309 4.527 -0.003 0.000 0.327 50 F C 0.740 176.533 175.800 -0.013 0.000 1.079 50 F CA -0.747 57.215 58.000 -0.063 0.000 0.967 50 F CB 1.591 40.509 39.000 -0.137 0.000 1.169 50 F HN 0.530 nan 8.300 nan 0.000 0.472 51 A N 1.322 124.273 122.820 0.219 0.000 2.240 51 A HA 0.254 4.573 4.320 -0.002 0.000 0.292 51 A C 1.382 179.024 177.584 0.097 0.000 1.121 51 A CA -0.332 51.788 52.037 0.139 0.000 0.851 51 A CB 0.375 19.450 19.000 0.125 0.000 1.167 51 A HN 0.940 nan 8.150 nan 0.000 0.503 52 E N 0.215 120.453 120.200 0.063 0.000 2.118 52 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 52 E C 1.140 177.744 176.600 0.006 0.000 0.992 52 E CA 1.654 58.072 56.400 0.030 0.000 0.804 52 E CB -0.169 29.548 29.700 0.028 0.000 0.741 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 N N -0.352 118.358 118.700 0.016 0.000 2.521 53 N HA -0.017 4.722 4.740 -0.002 0.000 0.188 53 N C 1.115 176.610 175.510 -0.025 0.000 1.146 53 N CA 1.111 54.160 53.050 -0.002 0.000 0.893 53 N CB 0.486 38.980 38.487 0.012 0.000 0.975 53 N HN 0.315 nan 8.380 nan 0.000 0.451 54 G N -1.065 107.714 108.800 -0.036 0.000 2.175 54 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 54 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 54 G C 0.272 175.180 174.900 0.015 0.000 0.982 54 G CA 0.156 45.184 45.100 -0.120 0.000 0.641 54 G HN 0.808 nan 8.290 nan 0.000 0.527 55 A N -0.290 122.590 122.820 0.101 0.000 2.483 55 A HA 0.518 4.837 4.320 -0.002 0.000 0.238 55 A C 0.056 177.808 177.584 0.280 0.000 1.070 55 A CA 0.185 52.324 52.037 0.170 0.000 0.770 55 A CB 0.097 19.176 19.000 0.133 0.000 1.008 55 A HN 0.734 nan 8.150 nan 0.000 0.497 56 Y N 2.941 123.337 120.300 0.159 0.000 2.627 56 Y HA 0.164 4.713 4.550 -0.001 0.000 0.347 56 Y C 1.209 177.160 175.900 0.086 0.000 1.099 56 Y CA 0.017 58.170 58.100 0.088 0.000 1.408 56 Y CB 0.278 38.765 38.460 0.046 0.000 1.247 56 Y HN 0.626 nan 8.280 nan 0.000 0.506 57 L N 2.227 123.551 121.223 0.168 0.000 2.046 57 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 57 L C 0.065 177.059 176.870 0.207 0.000 1.077 57 L CA 1.111 56.087 54.840 0.228 0.000 0.747 57 L CB -0.005 42.189 42.059 0.226 0.000 0.896 57 L HN 0.406 nan 8.230 nan 0.000 0.432 58 L N -1.283 119.934 121.223 -0.010 0.000 2.516 58 L HA 0.366 4.705 4.340 -0.002 0.000 0.267 58 L C -1.056 175.793 176.870 -0.035 0.000 0.957 58 L CA -0.401 54.357 54.840 -0.135 0.000 0.860 58 L CB 1.470 43.209 42.059 -0.534 0.000 1.265 58 L HN -0.047 nan 8.230 nan 0.000 0.403 59 H N 5.167 124.198 119.070 -0.066 0.000 2.587 59 H HA 0.669 5.224 4.556 -0.002 0.000 0.325 59 H C -1.271 173.875 175.328 -0.303 0.000 1.012 59 H CA -0.399 55.615 56.048 -0.056 0.000 1.213 59 H CB 0.948 30.763 29.762 0.087 0.000 1.431 59 H HN 0.582 nan 8.280 nan 0.000 0.492 60 I N 4.856 125.038 120.570 -0.646 0.000 2.354 60 I HA 0.474 4.643 4.170 -0.002 0.000 0.286 60 I C -0.362 175.132 176.117 -1.039 0.000 1.007 60 I CA -0.757 59.989 61.300 -0.924 0.000 1.167 60 I CB 1.386 38.958 38.000 -0.714 0.000 1.320 60 I HN 0.672 nan 8.210 nan 0.000 0.458 61 A N 6.996 129.151 122.820 -1.108 0.000 2.303 61 A HA 0.756 5.075 4.320 -0.002 0.000 0.320 61 A C -0.988 176.163 177.584 -0.722 0.000 1.192 61 A CA -0.331 51.235 52.037 -0.786 0.000 0.821 61 A CB 0.344 18.970 19.000 -0.624 0.000 1.188 61 A HN 0.543 nan 8.150 nan 0.000 0.492 62 F N 1.989 121.752 119.950 -0.312 0.000 2.371 62 F HA 0.470 4.996 4.527 -0.003 0.000 0.363 62 F C 0.898 176.581 175.800 -0.195 0.000 1.122 62 F CA -0.014 57.844 58.000 -0.237 0.000 1.129 62 F CB 1.439 40.291 39.000 -0.247 0.000 1.173 62 F HN 0.495 nan 8.300 nan 0.000 0.489 63 R N 4.601 125.085 120.500 -0.026 0.000 2.320 63 R HA 0.375 4.713 4.340 -0.002 0.000 0.319 63 R C 0.560 176.847 176.300 -0.021 0.000 0.969 63 R CA -0.452 55.622 56.100 -0.044 0.000 0.857 63 R CB 1.357 31.610 30.300 -0.079 0.000 1.160 63 R HN 0.775 nan 8.270 nan 0.000 0.491 64 L N 1.439 122.646 121.223 -0.028 0.000 2.072 64 L HA -0.187 4.152 4.340 -0.002 0.000 0.205 64 L C 2.090 178.946 176.870 -0.024 0.000 1.079 64 L CA 1.200 56.023 54.840 -0.027 0.000 0.752 64 L CB -0.161 41.867 42.059 -0.052 0.000 0.906 64 L HN 0.593 nan 8.230 nan 0.000 0.436 65 Q N 0.268 120.051 119.800 -0.029 0.000 2.084 65 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 65 Q C 1.851 177.838 176.000 -0.022 0.000 0.978 65 Q CA 1.519 57.307 55.803 -0.025 0.000 0.844 65 Q CB -0.228 28.494 28.738 -0.027 0.000 0.898 65 Q HN 0.593 nan 8.270 nan 0.000 0.426 66 E N 0.594 120.778 120.200 -0.027 0.000 2.481 66 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 66 E C -0.092 176.497 176.600 -0.019 0.000 1.047 66 E CA -0.343 56.041 56.400 -0.027 0.000 0.867 66 E CB 0.088 29.764 29.700 -0.041 0.000 0.858 66 E HN 0.208 nan 8.360 nan 0.000 0.513 67 N N 0.905 119.597 118.700 -0.013 0.000 2.696 67 N HA -0.172 4.567 4.740 -0.002 0.000 0.256 67 N C -1.570 173.944 175.510 0.006 0.000 1.031 67 N CA 0.624 53.676 53.050 0.004 0.000 0.730 67 N CB -0.918 37.575 38.487 0.009 0.000 0.894 67 N HN 0.108 nan 8.380 nan 0.000 0.544 68 V N 1.201 121.110 119.914 -0.009 0.000 3.147 68 V HA 0.593 4.712 4.120 -0.002 0.000 0.299 68 V C -0.938 175.104 176.094 -0.087 0.000 1.302 68 V CA -0.912 61.372 62.300 -0.027 0.000 1.015 68 V CB 2.254 34.052 31.823 -0.042 0.000 1.086 68 V HN 0.142 nan 8.190 nan 0.000 0.437 69 I N 5.574 126.064 120.570 -0.133 0.000 2.378 69 I HA 0.517 4.686 4.170 -0.002 0.000 0.291 69 I C -0.545 175.294 176.117 -0.463 0.000 0.992 69 I CA -0.475 60.591 61.300 -0.391 0.000 1.154 69 I CB 1.737 39.480 38.000 -0.427 0.000 1.315 69 I HN 0.403 nan 8.210 nan 0.000 0.448 70 I N 5.991 126.185 120.570 -0.626 0.000 2.377 70 I HA 0.364 4.533 4.170 -0.002 0.000 0.293 70 I C -0.948 174.732 176.117 -0.727 0.000 0.987 70 I CA -0.454 60.557 61.300 -0.483 0.000 1.185 70 I CB 1.298 39.088 38.000 -0.350 0.000 1.341 70 I HN 0.332 nan 8.210 nan 0.000 0.455 71 F N 5.292 125.113 119.950 -0.214 0.000 2.444 71 F HA 0.522 5.047 4.527 -0.003 0.000 0.342 71 F C 0.274 176.018 175.800 -0.094 0.000 1.121 71 F CA -0.446 57.392 58.000 -0.269 0.000 0.997 71 F CB 1.182 40.013 39.000 -0.282 0.000 1.130 71 F HN 0.424 nan 8.300 nan 0.000 0.454 72 N N 0.317 119.043 118.700 0.043 0.000 3.277 72 N HA 0.614 5.353 4.740 -0.002 0.000 0.278 72 N C -1.606 174.158 175.510 0.424 0.000 1.544 72 N CA -0.539 52.681 53.050 0.282 0.000 0.869 72 N CB 2.301 40.865 38.487 0.128 0.000 1.584 72 N HN 0.459 nan 8.380 nan 0.000 0.564 73 S N -0.757 115.282 115.700 0.565 0.000 2.638 73 S HA 0.861 5.330 4.470 -0.002 0.000 0.274 73 S C -1.372 173.398 174.600 0.283 0.000 1.157 73 S CA -0.811 57.670 58.200 0.468 0.000 0.826 73 S CB 2.644 66.096 63.200 0.420 0.000 1.139 73 S HN 0.797 nan 8.310 nan 0.000 0.474 74 R N -0.079 120.461 120.500 0.067 0.000 2.825 74 R HA 0.347 4.686 4.340 -0.002 0.000 0.274 74 R C -1.997 174.277 176.300 -0.044 0.000 1.026 74 R CA -0.951 55.065 56.100 -0.140 0.000 0.867 74 R CB 0.400 30.302 30.300 -0.664 0.000 1.268 74 R HN 0.435 nan 8.270 nan 0.000 0.491 75 Q N 1.237 121.004 119.800 -0.056 0.000 2.317 75 Q HA 0.245 4.584 4.340 -0.002 0.000 0.229 75 Q C -1.622 174.359 176.000 -0.031 0.000 0.984 75 Q CA -2.004 53.796 55.803 -0.006 0.000 0.911 75 Q CB 1.086 29.819 28.738 -0.008 0.000 1.217 75 Q HN 0.496 nan 8.270 nan 0.000 0.501 76 P HA -0.164 nan 4.420 nan 0.000 0.216 76 P C -0.084 177.190 177.300 -0.044 0.000 1.150 76 P CA 1.523 64.619 63.100 -0.006 0.000 0.837 76 P CB 0.408 32.100 31.700 -0.015 0.000 0.786 77 D N -0.786 119.586 120.400 -0.046 0.000 2.402 77 D HA 0.201 4.840 4.640 -0.002 0.000 0.216 77 D C 1.236 177.496 176.300 -0.067 0.000 1.128 77 D CA 0.153 54.122 54.000 -0.051 0.000 0.833 77 D CB 0.524 41.305 40.800 -0.032 0.000 0.971 77 D HN 0.164 nan 8.370 nan 0.000 0.503 78 G N 1.543 110.286 108.800 -0.095 0.000 2.552 78 G HA2 0.534 4.493 3.960 -0.002 0.000 0.324 78 G HA3 0.534 4.493 3.960 -0.002 0.000 0.324 78 G C -2.556 172.242 174.900 -0.170 0.000 1.217 78 G CA -1.073 43.967 45.100 -0.101 0.000 0.989 78 G HN -0.150 nan 8.290 nan 0.000 0.490 79 P HA 0.203 nan 4.420 nan 0.000 0.279 79 P C -0.773 176.449 177.300 -0.129 0.000 1.252 79 P CA -0.664 62.370 63.100 -0.110 0.000 0.811 79 P CB 1.228 32.921 31.700 -0.012 0.000 1.035 80 W N 0.792 122.062 121.300 -0.050 0.000 2.170 80 W HA 0.084 4.742 4.660 -0.003 0.000 0.342 80 W C 1.044 177.557 176.519 -0.010 0.000 1.294 80 W CA -0.273 57.036 57.345 -0.061 0.000 1.246 80 W CB 0.019 29.425 29.460 -0.090 0.000 1.156 80 W HN 0.224 nan 8.180 nan 0.000 0.572 81 L N 1.691 123.106 121.223 0.321 0.000 3.011 81 L HA 0.361 4.700 4.340 -0.002 0.000 0.185 81 L C 0.090 177.076 176.870 0.193 0.000 1.457 81 L CA -1.132 53.832 54.840 0.207 0.000 1.482 81 L CB -0.780 41.391 42.059 0.186 0.000 2.432 81 L HN -0.053 nan 8.230 nan 0.000 0.546 82 V N 1.123 121.128 119.914 0.151 0.000 2.415 82 V HA 0.030 4.149 4.120 -0.002 0.000 0.267 82 V C 0.195 176.381 176.094 0.154 0.000 1.042 82 V CA -0.381 61.990 62.300 0.119 0.000 1.000 82 V CB -0.063 31.804 31.823 0.073 0.000 1.015 82 V HN 0.647 nan 8.190 nan 0.000 0.478 83 E N 5.394 125.669 120.200 0.125 0.000 2.390 83 E HA 0.342 4.691 4.350 -0.002 0.000 0.261 83 E C -0.745 175.942 176.600 0.145 0.000 1.076 83 E CA -0.751 55.726 56.400 0.129 0.000 0.905 83 E CB 0.839 30.555 29.700 0.027 0.000 0.984 83 E HN 0.506 nan 8.360 nan 0.000 0.427 84 Q N 1.958 121.891 119.800 0.220 0.000 2.340 84 Q HA 0.407 4.746 4.340 -0.002 0.000 0.268 84 Q C -0.833 175.302 176.000 0.226 0.000 1.031 84 Q CA -0.572 55.362 55.803 0.218 0.000 0.804 84 Q CB 2.132 31.050 28.738 0.300 0.000 1.286 84 Q HN 0.537 nan 8.270 nan 0.000 0.448 85 R N 0.430 121.017 120.500 0.146 0.000 2.637 85 R HA 0.732 5.071 4.340 -0.002 0.000 0.291 85 R C -0.768 175.609 176.300 0.129 0.000 0.963 85 R CA -0.779 55.390 56.100 0.115 0.000 0.901 85 R CB 1.897 32.222 30.300 0.041 0.000 1.160 85 R HN 0.230 nan 8.270 nan 0.000 0.457 86 V N 2.406 122.402 119.914 0.136 0.000 2.380 86 V HA 0.201 4.320 4.120 -0.002 0.000 0.286 86 V C -0.330 175.807 176.094 0.071 0.000 1.015 86 V CA -0.605 61.770 62.300 0.124 0.000 0.834 86 V CB 1.581 33.534 31.823 0.217 0.000 1.009 86 V HN 0.822 nan 8.190 nan 0.000 0.428 87 S N 3.369 119.099 115.700 0.051 0.000 2.585 87 S HA 0.296 4.765 4.470 -0.002 0.000 0.273 87 S C 0.088 174.719 174.600 0.052 0.000 1.339 87 S CA -0.027 58.197 58.200 0.038 0.000 1.028 87 S CB 0.286 63.503 63.200 0.028 0.000 0.906 87 S HN 0.959 nan 8.310 nan 0.000 0.528 88 D N 0.469 120.900 120.400 0.052 0.000 4.161 88 D HA -0.124 4.515 4.640 -0.002 0.000 0.246 88 D C 0.537 176.904 176.300 0.112 0.000 1.064 88 D CA 0.155 54.196 54.000 0.068 0.000 1.187 88 D CB -0.899 39.936 40.800 0.059 0.000 0.871 88 D HN 0.216 nan 8.370 nan 0.000 0.413 89 V N 3.245 123.241 119.914 0.136 0.000 2.307 89 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 89 V C 2.739 179.037 176.094 0.339 0.000 1.045 89 V CA 2.484 64.935 62.300 0.252 0.000 1.024 89 V CB -0.769 31.184 31.823 0.217 0.000 0.651 89 V HN 0.704 nan 8.190 nan 0.000 0.449 90 A N 0.244 123.184 122.820 0.199 0.000 1.917 90 A HA -0.336 3.983 4.320 -0.002 0.000 0.219 90 A C 2.207 179.926 177.584 0.225 0.000 1.182 90 A CA 2.356 54.505 52.037 0.187 0.000 0.633 90 A CB -1.004 18.046 19.000 0.083 0.000 0.819 90 A HN 0.644 nan 8.150 nan 0.000 0.448 91 N N -0.793 118.001 118.700 0.156 0.000 2.149 91 N HA -0.206 4.533 4.740 -0.002 0.000 0.188 91 N C 1.579 177.152 175.510 0.106 0.000 1.019 91 N CA 1.462 54.580 53.050 0.113 0.000 0.857 91 N CB -0.116 38.417 38.487 0.076 0.000 0.997 91 N HN 0.487 nan 8.380 nan 0.000 0.426 92 Q N -0.348 119.514 119.800 0.103 0.000 2.224 92 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 92 Q C 1.109 177.016 176.000 -0.156 0.000 0.970 92 Q CA 1.030 56.803 55.803 -0.050 0.000 0.865 92 Q CB -0.371 28.290 28.738 -0.129 0.000 0.922 92 Q HN 0.509 nan 8.270 nan 0.000 0.445 93 F N 0.464 120.460 119.950 0.075 0.000 2.727 93 F HA 0.333 4.859 4.527 -0.002 0.000 0.302 93 F C 1.094 176.922 175.800 0.048 0.000 1.097 93 F CA -0.453 57.586 58.000 0.065 0.000 1.330 93 F CB -0.122 38.912 39.000 0.058 0.000 1.084 93 F HN -0.176 nan 8.300 nan 0.000 0.578 94 A N 0.357 123.288 122.820 0.186 0.000 2.561 94 A HA 0.401 4.720 4.320 -0.002 0.000 0.234 94 A C 1.527 179.167 177.584 0.093 0.000 1.055 94 A CA 1.049 53.158 52.037 0.121 0.000 0.756 94 A CB -0.612 18.439 19.000 0.085 0.000 0.986 94 A HN 0.848 nan 8.150 nan 0.000 0.505 95 G N 0.938 109.785 108.800 0.078 0.000 2.475 95 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.209 95 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.209 95 G C 0.137 175.077 174.900 0.068 0.000 1.127 95 G CA 0.104 45.242 45.100 0.063 0.000 0.681 95 G HN 0.963 nan 8.290 nan 0.000 0.517 96 I N 2.858 123.483 120.570 0.091 0.000 2.406 96 I HA 0.525 4.694 4.170 -0.002 0.000 0.290 96 I C -0.866 175.310 176.117 0.099 0.000 0.999 96 I CA -0.783 60.571 61.300 0.090 0.000 1.124 96 I CB 1.833 39.893 38.000 0.100 0.000 1.289 96 I HN 0.453 nan 8.210 nan 0.000 0.441 97 D N 3.026 123.467 120.400 0.068 0.000 2.493 97 D HA 0.635 5.274 4.640 -0.002 0.000 0.239 97 D C 0.780 177.104 176.300 0.039 0.000 1.049 97 D CA -0.421 53.609 54.000 0.051 0.000 1.008 97 D CB 1.655 42.475 40.800 0.035 0.000 1.398 97 D HN 0.708 nan 8.370 nan 0.000 0.513 98 G N -0.370 108.444 108.800 0.023 0.000 2.189 98 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.267 98 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.267 98 G C 0.015 174.932 174.900 0.027 0.000 0.975 98 G CA 0.971 46.083 45.100 0.019 0.000 0.644 98 G HN 0.954 nan 8.290 nan 0.000 0.537 99 K N -2.189 118.236 120.400 0.041 0.000 2.711 99 K HA 0.800 5.119 4.320 -0.002 0.000 0.294 99 K C -0.863 175.783 176.600 0.076 0.000 1.037 99 K CA -0.568 55.747 56.287 0.046 0.000 0.858 99 K CB 0.916 33.445 32.500 0.049 0.000 1.521 99 K HN 1.675 nan 8.250 nan 0.000 0.386 100 A N 1.101 123.948 122.820 0.044 0.000 2.608 100 A HA 0.702 5.021 4.320 -0.002 0.000 0.292 100 A C -1.539 175.996 177.584 -0.082 0.000 1.066 100 A CA -0.970 51.118 52.037 0.084 0.000 0.676 100 A CB 1.609 20.776 19.000 0.279 0.000 1.277 100 A HN 0.885 nan 8.150 nan 0.000 0.413 101 M N 0.291 119.849 119.600 -0.071 0.000 2.446 101 M HA 0.836 5.315 4.480 -0.002 0.000 0.294 101 M C -1.854 174.350 176.300 -0.160 0.000 1.158 101 M CA -0.837 54.309 55.300 -0.257 0.000 0.899 101 M CB 2.148 34.521 32.600 -0.378 0.000 1.687 101 M HN 0.353 nan 8.290 nan 0.000 0.455 102 V N 1.790 121.610 119.914 -0.156 0.000 2.483 102 V HA 0.578 4.697 4.120 -0.002 0.000 0.297 102 V C -0.459 175.642 176.094 0.012 0.000 1.027 102 V CA -0.287 62.024 62.300 0.018 0.000 0.855 102 V CB 1.986 33.908 31.823 0.164 0.000 0.995 102 V HN 1.020 nan 8.190 nan 0.000 0.424 103 T N 4.352 118.894 114.554 -0.021 0.000 2.823 103 T HA 0.638 4.987 4.350 -0.002 0.000 0.279 103 T C -0.475 174.199 174.700 -0.044 0.000 0.998 103 T CA -0.408 61.625 62.100 -0.111 0.000 0.994 103 T CB 1.772 70.501 68.868 -0.232 0.000 0.960 103 T HN 0.340 nan 8.240 nan 0.000 0.448 104 V N 4.175 124.031 119.914 -0.096 0.000 2.444 104 V HA 0.511 4.630 4.120 -0.002 0.000 0.294 104 V C -0.951 175.081 176.094 -0.104 0.000 1.022 104 V CA -0.872 61.427 62.300 -0.002 0.000 0.850 104 V CB 0.919 32.762 31.823 0.034 0.000 0.992 104 V HN 0.773 nan 8.190 nan 0.000 0.426 105 F N 2.497 122.420 119.950 -0.046 0.000 2.421 105 F HA 0.458 4.984 4.527 -0.001 0.000 0.337 105 F C 0.401 176.070 175.800 -0.218 0.000 1.105 105 F CA -0.627 57.248 58.000 -0.208 0.000 1.049 105 F CB 1.294 39.992 39.000 -0.504 0.000 1.139 105 F HN 0.420 nan 8.300 nan 0.000 0.479 106 D N 2.325 122.763 120.400 0.063 0.000 2.359 106 D HA 0.128 4.767 4.640 -0.002 0.000 0.230 106 D C 0.204 176.474 176.300 -0.050 0.000 1.118 106 D CA -0.124 53.913 54.000 0.062 0.000 0.844 106 D CB 0.361 41.259 40.800 0.163 0.000 1.059 106 D HN 0.468 nan 8.370 nan 0.000 0.493 107 H N 2.885 121.970 119.070 0.025 0.000 2.505 107 H HA 0.260 4.814 4.556 -0.002 0.000 0.289 107 H C 1.597 176.893 175.328 -0.052 0.000 1.052 107 H CA 0.449 56.495 56.048 -0.004 0.000 1.156 107 H CB 0.786 30.537 29.762 -0.018 0.000 1.507 107 H HN 0.730 nan 8.280 nan 0.000 0.548 108 G N 1.935 110.737 108.800 0.002 0.000 3.909 108 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.218 108 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.218 108 G C 1.218 176.075 174.900 -0.071 0.000 1.404 108 G CA 0.677 45.761 45.100 -0.026 0.000 0.905 108 G HN 0.521 nan 8.290 nan 0.000 0.589 109 D N 1.016 121.388 120.400 -0.046 0.000 2.366 109 D HA 0.242 4.881 4.640 -0.002 0.000 0.205 109 D C 0.929 177.180 176.300 -0.082 0.000 1.022 109 D CA 0.963 54.927 54.000 -0.059 0.000 0.868 109 D CB 0.248 41.026 40.800 -0.036 0.000 0.953 109 D HN 0.615 nan 8.370 nan 0.000 0.514 110 K N -1.034 119.326 120.400 -0.067 0.000 2.512 110 K HA 0.402 4.721 4.320 -0.002 0.000 0.263 110 K C -1.547 175.030 176.600 -0.038 0.000 0.966 110 K CA -0.767 55.505 56.287 -0.024 0.000 0.851 110 K CB 2.086 34.625 32.500 0.064 0.000 1.395 110 K HN -0.124 nan 8.250 nan 0.000 0.440 111 Y N 1.282 121.703 120.300 0.202 0.000 2.328 111 Y HA 0.194 4.742 4.550 -0.003 0.000 0.337 111 Y C -0.060 175.917 175.900 0.128 0.000 0.966 111 Y CA -0.615 57.571 58.100 0.144 0.000 1.136 111 Y CB 2.056 40.624 38.460 0.180 0.000 1.170 111 Y HN 0.386 nan 8.280 nan 0.000 0.470 112 Q N 3.708 123.660 119.800 0.252 0.000 2.303 112 Q HA 0.504 4.843 4.340 -0.002 0.000 0.257 112 Q C -1.610 174.546 176.000 0.261 0.000 0.941 112 Q CA -0.605 55.338 55.803 0.233 0.000 0.931 112 Q CB 1.126 30.014 28.738 0.250 0.000 1.215 112 Q HN 0.538 nan 8.270 nan 0.000 0.437 113 V N 4.697 124.689 119.914 0.130 0.000 2.435 113 V HA 0.432 4.551 4.120 -0.002 0.000 0.290 113 V C -0.407 175.758 176.094 0.119 0.000 1.030 113 V CA -0.640 61.735 62.300 0.125 0.000 0.881 113 V CB 1.726 33.598 31.823 0.081 0.000 0.983 113 V HN 0.582 nan 8.190 nan 0.000 0.445 114 V N 5.689 125.690 119.914 0.145 0.000 2.487 114 V HA 0.485 4.604 4.120 -0.002 0.000 0.298 114 V C -0.356 175.763 176.094 0.042 0.000 1.028 114 V CA -0.573 61.790 62.300 0.105 0.000 0.860 114 V CB 1.979 33.908 31.823 0.177 0.000 0.991 114 V HN 0.593 nan 8.190 nan 0.000 0.427 115 I N 5.527 126.085 120.570 -0.020 0.000 2.304 115 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 115 I C 0.883 176.944 176.117 -0.093 0.000 1.018 115 I CA 0.210 61.435 61.300 -0.125 0.000 1.260 115 I CB 0.478 38.267 38.000 -0.351 0.000 1.390 115 I HN 0.793 nan 8.210 nan 0.000 0.475 116 N N 5.655 124.324 118.700 -0.053 0.000 2.255 116 N HA -0.310 4.429 4.740 -0.002 0.000 0.167 116 N C 0.757 176.271 175.510 0.008 0.000 0.511 116 N CA 2.213 55.258 53.050 -0.008 0.000 1.462 116 N CB -0.402 38.096 38.487 0.019 0.000 1.370 116 N HN 0.700 nan 8.380 nan 0.000 0.407 117 E N 1.268 121.478 120.200 0.015 0.000 2.526 117 E HA 0.139 4.488 4.350 -0.002 0.000 0.208 117 E C 0.132 176.746 176.600 0.024 0.000 0.997 117 E CA -0.094 56.323 56.400 0.029 0.000 0.961 117 E CB 0.744 30.463 29.700 0.030 0.000 1.030 117 E HN 0.269 nan 8.360 nan 0.000 0.483 118 K N 1.914 122.317 120.400 0.006 0.000 2.253 118 K HA 0.184 4.503 4.320 -0.002 0.000 0.277 118 K C -0.704 175.900 176.600 0.006 0.000 1.053 118 K CA -0.188 56.099 56.287 -0.000 0.000 0.892 118 K CB 1.062 33.552 32.500 -0.016 0.000 1.102 118 K HN -0.240 nan 8.250 nan 0.000 0.469 119 T N 3.677 118.238 114.554 0.013 0.000 2.799 119 T HA 0.036 4.384 4.350 -0.002 0.000 0.296 119 T C 1.239 175.934 174.700 -0.008 0.000 0.947 119 T CA -0.419 61.691 62.100 0.016 0.000 1.141 119 T CB 0.812 69.682 68.868 0.004 0.000 0.891 119 T HN 0.552 nan 8.240 nan 0.000 0.533 120 V N 2.398 122.302 119.914 -0.017 0.000 3.471 120 V HA 0.555 4.674 4.120 -0.002 0.000 0.258 120 V C 0.553 176.581 176.094 -0.110 0.000 1.192 120 V CA 0.260 62.541 62.300 -0.032 0.000 1.116 120 V CB -0.289 31.552 31.823 0.029 0.000 0.792 120 V HN 0.776 nan 8.190 nan 0.000 0.459 121 I N -0.141 120.326 120.570 -0.171 0.000 2.800 121 I HA 0.387 4.556 4.170 -0.002 0.000 0.294 121 I C -1.764 174.281 176.117 -0.121 0.000 1.538 121 I CA -0.430 60.733 61.300 -0.228 0.000 1.010 121 I CB 2.309 39.968 38.000 -0.569 0.000 1.381 121 I HN -0.039 nan 8.210 nan 0.000 0.462 122 Q N 5.924 125.688 119.800 -0.059 0.000 2.560 122 Q HA 0.192 4.531 4.340 -0.002 0.000 0.238 122 Q C -1.368 174.653 176.000 0.036 0.000 1.079 122 Q CA -0.395 55.416 55.803 0.015 0.000 0.866 122 Q CB 1.002 29.736 28.738 -0.006 0.000 1.153 122 Q HN 0.529 nan 8.270 nan 0.000 0.530 123 Y N 2.043 122.307 120.300 -0.060 0.000 2.584 123 Y HA 0.039 4.587 4.550 -0.002 0.000 0.351 123 Y C -0.002 175.927 175.900 0.049 0.000 1.030 123 Y CA 0.159 58.247 58.100 -0.020 0.000 1.332 123 Y CB 0.561 39.016 38.460 -0.009 0.000 1.148 123 Y HN 0.210 nan 8.280 nan 0.000 0.528 124 T N 7.423 121.794 114.554 -0.305 0.000 2.853 124 T HA 0.070 4.419 4.350 -0.002 0.000 0.298 124 T C 0.033 174.474 174.700 -0.432 0.000 0.978 124 T CA -0.360 61.584 62.100 -0.260 0.000 1.152 124 T CB 0.097 68.843 68.868 -0.204 0.000 0.914 124 T HN 0.541 nan 8.240 nan 0.000 0.539 125 K N 2.978 123.273 120.400 -0.175 0.000 2.414 125 K HA 0.035 4.354 4.320 -0.002 0.000 0.272 125 K C 1.197 177.772 176.600 -0.043 0.000 0.993 125 K CA 0.120 56.389 56.287 -0.031 0.000 0.964 125 K CB 0.513 33.007 32.500 -0.009 0.000 0.925 125 K HN 0.665 nan 8.250 nan 0.000 0.487 126 Q N 1.143 120.995 119.800 0.088 0.000 2.280 126 Q HA 0.236 4.575 4.340 -0.002 0.000 0.228 126 Q C -0.064 176.008 176.000 0.120 0.000 0.857 126 Q CA 0.337 56.190 55.803 0.085 0.000 0.939 126 Q CB 0.693 29.514 28.738 0.138 0.000 1.114 126 Q HN 0.499 nan 8.270 nan 0.000 0.514 127 I N 0.079 120.750 120.570 0.169 0.000 2.692 127 I HA 0.258 4.427 4.170 -0.002 0.000 0.293 127 I C -0.687 175.521 176.117 0.152 0.000 1.200 127 I CA -0.555 60.835 61.300 0.150 0.000 1.036 127 I CB 2.526 40.632 38.000 0.177 0.000 1.258 127 I HN -0.144 nan 8.210 nan 0.000 0.421 128 S N 2.274 118.035 115.700 0.101 0.000 2.747 128 S HA 0.984 5.453 4.470 -0.002 0.000 0.300 128 S C 0.050 174.707 174.600 0.095 0.000 1.121 128 S CA -0.176 58.072 58.200 0.079 0.000 0.995 128 S CB 2.028 65.252 63.200 0.039 0.000 1.113 128 S HN 1.124 nan 8.310 nan 0.000 0.547 129 G N -0.127 108.722 108.800 0.083 0.000 2.354 129 G HA2 0.072 4.031 3.960 -0.002 0.000 0.582 129 G HA3 0.072 4.031 3.960 -0.002 0.000 0.582 129 G C -1.599 173.366 174.900 0.109 0.000 1.316 129 G CA -1.036 44.117 45.100 0.089 0.000 0.995 129 G HN 0.714 nan 8.290 nan 0.000 0.573 130 L N -0.364 120.916 121.223 0.096 0.000 2.395 130 L HA 0.630 4.969 4.340 -0.002 0.000 0.269 130 L C 0.636 177.575 176.870 0.114 0.000 1.133 130 L CA -0.692 54.208 54.840 0.100 0.000 0.812 130 L CB 0.945 43.049 42.059 0.075 0.000 1.125 130 L HN 0.499 nan 8.230 nan 0.000 0.452 131 T N 0.562 115.187 114.554 0.118 0.000 2.743 131 T HA 0.194 4.543 4.350 -0.002 0.000 0.293 131 T C 1.026 175.769 174.700 0.071 0.000 0.945 131 T CA -0.275 61.887 62.100 0.105 0.000 1.030 131 T CB 1.207 70.131 68.868 0.093 0.000 0.912 131 T HN 0.877 nan 8.240 nan 0.000 0.483 132 S N 1.526 117.270 115.700 0.074 0.000 2.505 132 S HA 0.259 4.728 4.470 -0.002 0.000 0.216 132 S C 0.791 175.410 174.600 0.031 0.000 1.018 132 S CA -0.311 57.918 58.200 0.048 0.000 0.911 132 S CB 0.201 63.429 63.200 0.048 0.000 0.818 132 S HN 0.700 nan 8.310 nan 0.000 0.497 133 S N 0.296 116.039 115.700 0.072 0.000 2.596 133 S HA 0.792 5.261 4.470 -0.002 0.000 0.270 133 S C -1.315 173.376 174.600 0.151 0.000 1.155 133 S CA -1.021 57.224 58.200 0.075 0.000 0.827 133 S CB 1.272 64.525 63.200 0.088 0.000 1.130 133 S HN 0.285 nan 8.310 nan 0.000 0.467 134 L N 1.522 122.818 121.223 0.121 0.000 2.350 134 L HA 0.901 5.240 4.340 -0.002 0.000 0.260 134 L C -0.466 176.564 176.870 0.266 0.000 1.015 134 L CA -0.742 54.204 54.840 0.178 0.000 0.821 134 L CB 2.432 44.558 42.059 0.112 0.000 1.370 134 L HN 1.061 nan 8.230 nan 0.000 0.416 135 S N 0.271 116.147 115.700 0.294 0.000 2.556 135 S HA 0.638 5.107 4.470 -0.002 0.000 0.271 135 S C -1.758 173.016 174.600 0.291 0.000 1.135 135 S CA -0.676 57.710 58.200 0.311 0.000 0.858 135 S CB 2.130 65.575 63.200 0.408 0.000 1.114 135 S HN 0.540 nan 8.310 nan 0.000 0.468 136 Y N 2.611 122.996 120.300 0.141 0.000 2.327 136 Y HA 0.700 5.249 4.550 -0.002 0.000 0.325 136 Y C -1.303 174.661 175.900 0.108 0.000 0.999 136 Y CA -1.218 56.940 58.100 0.096 0.000 1.195 136 Y CB 1.191 39.729 38.460 0.129 0.000 1.132 136 Y HN 0.918 nan 8.280 nan 0.000 0.455 137 N N 4.414 123.055 118.700 -0.099 0.000 2.342 137 N HA 0.860 5.599 4.740 -0.002 0.000 0.293 137 N C -1.587 173.761 175.510 -0.269 0.000 1.026 137 N CA 0.191 53.123 53.050 -0.195 0.000 0.857 137 N CB 1.783 40.285 38.487 0.026 0.000 1.256 137 N HN 0.968 nan 8.380 nan 0.000 0.484 138 A N 0.960 123.586 122.820 -0.323 0.000 2.490 138 A HA 0.557 4.876 4.320 -0.002 0.000 0.292 138 A C -0.702 176.785 177.584 -0.161 0.000 1.047 138 A CA -0.582 51.328 52.037 -0.212 0.000 0.632 138 A CB 0.061 18.930 19.000 -0.219 0.000 1.323 138 A HN 0.672 nan 8.150 nan 0.000 0.448 139 T N -2.000 112.499 114.554 -0.091 0.000 2.936 139 T HA 0.565 4.914 4.350 -0.002 0.000 0.282 139 T C 0.542 175.217 174.700 -0.041 0.000 1.003 139 T CA 0.256 62.321 62.100 -0.059 0.000 1.005 139 T CB 1.548 70.393 68.868 -0.039 0.000 1.097 139 T HN 0.721 nan 8.240 nan 0.000 0.532 140 E N 0.262 120.448 120.200 -0.024 0.000 2.511 140 E HA -0.058 4.291 4.350 -0.002 0.000 0.196 140 E C 1.448 178.046 176.600 -0.004 0.000 1.066 140 E CA 0.642 57.039 56.400 -0.004 0.000 0.871 140 E CB -0.005 29.695 29.700 0.001 0.000 0.863 140 E HN 0.741 nan 8.360 nan 0.000 0.520 141 E N -1.516 118.676 120.200 -0.014 0.000 2.514 141 E HA 0.025 4.374 4.350 -0.002 0.000 0.215 141 E C 0.753 177.338 176.600 -0.025 0.000 0.946 141 E CA 0.885 57.276 56.400 -0.016 0.000 1.038 141 E CB 0.145 29.836 29.700 -0.015 0.000 1.069 141 E HN 0.186 nan 8.360 nan 0.000 0.503 142 T N -1.965 112.569 114.554 -0.033 0.000 3.275 142 T HA 0.247 4.596 4.350 -0.002 0.000 0.298 142 T C 0.311 174.971 174.700 -0.067 0.000 0.988 142 T CA -0.294 61.777 62.100 -0.048 0.000 0.936 142 T CB 0.255 69.096 68.868 -0.045 0.000 1.159 142 T HN 0.004 nan 8.240 nan 0.000 0.519 143 S N 1.449 117.118 115.700 -0.052 0.000 2.580 143 S HA 0.450 4.919 4.470 -0.002 0.000 0.274 143 S C 1.426 175.939 174.600 -0.144 0.000 1.329 143 S CA -0.806 57.355 58.200 -0.064 0.000 1.036 143 S CB 0.162 63.395 63.200 0.056 0.000 0.919 143 S HN 0.545 nan 8.310 nan 0.000 0.515 144 I N 0.798 121.163 120.570 -0.341 0.000 3.578 144 I HA 0.338 4.507 4.170 -0.002 0.000 0.295 144 I C -0.651 175.219 176.117 -0.412 0.000 1.280 144 I CA 0.130 61.127 61.300 -0.505 0.000 1.347 144 I CB -0.037 37.456 38.000 -0.846 0.000 1.051 144 I HN 0.244 nan 8.210 nan 0.000 0.460 145 F N 1.439 121.307 119.950 -0.137 0.000 2.613 145 F HA 0.522 5.049 4.527 -0.000 0.000 0.342 145 F C 1.025 176.815 175.800 -0.016 0.000 1.066 145 F CA -1.983 55.937 58.000 -0.134 0.000 1.002 145 F CB 1.000 39.846 39.000 -0.257 0.000 1.319 145 F HN -0.072 nan 8.300 nan 0.000 0.495 146 S N -0.971 114.843 115.700 0.191 0.000 2.580 146 S HA 0.048 4.517 4.470 -0.002 0.000 0.266 146 S C 0.977 175.704 174.600 0.211 0.000 1.354 146 S CA -0.082 58.196 58.200 0.132 0.000 1.008 146 S CB 0.406 63.645 63.200 0.065 0.000 0.898 146 S HN 0.626 nan 8.310 nan 0.000 0.555 147 T N 0.493 115.150 114.554 0.172 0.000 2.737 147 T HA -0.055 4.294 4.350 -0.002 0.000 0.269 147 T C 0.617 175.487 174.700 0.284 0.000 1.040 147 T CA 1.276 63.496 62.100 0.200 0.000 1.142 147 T CB -0.264 68.672 68.868 0.114 0.000 0.861 147 T HN 0.506 nan 8.240 nan 0.000 0.456 148 V N 1.708 121.742 119.914 0.200 0.000 2.487 148 V HA 0.457 4.575 4.120 -0.002 0.000 0.298 148 V C -0.405 175.742 176.094 0.090 0.000 1.028 148 V CA -0.842 61.570 62.300 0.187 0.000 0.860 148 V CB 2.099 33.993 31.823 0.119 0.000 0.991 148 V HN -0.002 nan 8.190 nan 0.000 0.427 149 V N 4.154 124.094 119.914 0.043 0.000 2.435 149 V HA 0.397 4.516 4.120 -0.002 0.000 0.290 149 V C 0.074 176.207 176.094 0.064 0.000 1.030 149 V CA -0.572 61.675 62.300 -0.088 0.000 0.881 149 V CB 1.792 33.381 31.823 -0.391 0.000 0.983 149 V HN 0.943 nan 8.190 nan 0.000 0.445 150 E N 3.398 123.651 120.200 0.087 0.000 2.115 150 E HA 0.621 4.970 4.350 -0.002 0.000 0.282 150 E C -0.393 176.316 176.600 0.181 0.000 0.987 150 E CA -0.518 55.955 56.400 0.121 0.000 0.797 150 E CB 1.221 30.956 29.700 0.060 0.000 1.086 150 E HN 0.836 nan 8.360 nan 0.000 0.397 151 A N 4.172 127.057 122.820 0.109 0.000 2.276 151 A HA 0.497 4.816 4.320 -0.002 0.000 0.316 151 A C -0.855 176.758 177.584 0.048 0.000 1.229 151 A CA -0.625 51.373 52.037 -0.066 0.000 0.851 151 A CB 1.092 19.944 19.000 -0.247 0.000 1.165 151 A HN 0.434 nan 8.150 nan 0.000 0.513 152 V N 2.856 122.782 119.914 0.020 0.000 2.448 152 V HA 0.601 4.720 4.120 -0.002 0.000 0.295 152 V C 0.339 176.348 176.094 -0.143 0.000 1.025 152 V CA -0.255 62.022 62.300 -0.038 0.000 0.859 152 V CB 1.690 33.516 31.823 0.005 0.000 0.988 152 V HN 1.043 nan 8.190 nan 0.000 0.431 153 T N 1.438 115.892 114.554 -0.166 0.000 2.855 153 T HA 0.715 5.064 4.350 -0.002 0.000 0.281 153 T C -1.087 173.459 174.700 -0.256 0.000 1.007 153 T CA -0.550 61.480 62.100 -0.117 0.000 1.009 153 T CB 1.155 70.026 68.868 0.004 0.000 0.983 153 T HN 0.355 nan 8.240 nan 0.000 0.455 154 Y N 2.062 122.357 120.300 -0.009 0.000 2.402 154 Y HA 0.515 5.064 4.550 -0.001 0.000 0.332 154 Y C 1.116 177.024 175.900 0.014 0.000 0.960 154 Y CA -0.776 57.326 58.100 0.004 0.000 1.228 154 Y CB 1.385 39.842 38.460 -0.005 0.000 1.120 154 Y HN 1.008 nan 8.280 nan 0.000 0.491 155 T N -1.840 112.788 114.554 0.124 0.000 2.927 155 T HA 0.638 4.987 4.350 -0.002 0.000 0.286 155 T C 0.898 175.650 174.700 0.088 0.000 1.040 155 T CA -0.545 61.613 62.100 0.097 0.000 1.010 155 T CB 1.617 70.527 68.868 0.069 0.000 1.177 155 T HN 1.065 nan 8.240 nan 0.000 0.546 156 G N 0.096 108.941 108.800 0.075 0.000 2.198 156 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 156 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 156 G C 0.612 175.554 174.900 0.069 0.000 1.025 156 G CA 0.539 45.679 45.100 0.065 0.000 0.769 156 G HN 0.791 nan 8.290 nan 0.000 0.507 157 L N -0.076 121.195 121.223 0.079 0.000 2.095 157 L HA 0.289 4.628 4.340 -0.002 0.000 0.204 157 L C 2.282 179.186 176.870 0.057 0.000 1.080 157 L CA 0.585 55.471 54.840 0.075 0.000 0.759 157 L CB -0.846 41.268 42.059 0.091 0.000 0.914 157 L HN 0.643 nan 8.230 nan 0.000 0.439 158 A N 1.614 124.468 122.820 0.057 0.000 2.468 158 A HA -0.042 4.277 4.320 -0.002 0.000 0.295 158 A C -0.326 177.267 177.584 0.015 0.000 0.906 158 A CA 0.611 52.671 52.037 0.039 0.000 1.156 158 A CB -0.660 18.368 19.000 0.046 0.000 0.738 158 A HN 0.290 nan 8.150 nan 0.000 0.393 159 L N 3.162 124.370 121.223 -0.026 0.000 2.471 159 L HA 0.532 4.871 4.340 -0.002 0.000 0.263 159 L C -0.423 176.326 176.870 -0.201 0.000 0.985 159 L CA 0.103 54.897 54.840 -0.076 0.000 0.868 159 L CB 1.433 43.449 42.059 -0.072 0.000 1.203 159 L HN 0.768 nan 8.230 nan 0.000 0.429 160 E N 2.952 123.036 120.200 -0.193 0.000 2.221 160 E HA 0.447 4.796 4.350 -0.002 0.000 0.268 160 E C -1.199 175.231 176.600 -0.284 0.000 0.933 160 E CA -0.776 55.431 56.400 -0.322 0.000 0.809 160 E CB 1.686 31.172 29.700 -0.357 0.000 1.190 160 E HN 0.625 nan 8.360 nan 0.000 0.406 161 H N 1.302 120.214 119.070 -0.264 0.000 2.887 161 H HA 0.216 4.770 4.556 -0.003 0.000 0.300 161 H C -0.768 174.429 175.328 -0.219 0.000 1.038 161 H CA -0.809 55.123 56.048 -0.193 0.000 1.352 161 H CB 0.670 30.431 29.762 -0.002 0.000 1.473 161 H HN 0.319 nan 8.280 nan 0.000 0.503 162 H N 3.118 122.201 119.070 0.021 0.000 2.742 162 H HA 0.099 4.654 4.556 -0.002 0.000 0.302 162 H C -0.274 174.887 175.328 -0.278 0.000 1.069 162 H CA -0.046 55.955 56.048 -0.078 0.000 1.446 162 H CB 0.441 30.158 29.762 -0.075 0.000 1.462 162 H HN 0.692 nan 8.280 nan 0.000 0.499 163 H N 2.461 121.475 119.070 -0.094 0.000 2.587 163 H HA 0.242 4.797 4.556 -0.002 0.000 0.325 163 H C 0.040 175.169 175.328 -0.331 0.000 1.012 163 H CA -0.461 55.500 56.048 -0.146 0.000 1.213 163 H CB 0.617 30.384 29.762 0.008 0.000 1.431 163 H HN 0.563 nan 8.280 nan 0.000 0.492 164 H N 3.037 122.042 119.070 -0.110 0.000 2.467 164 H HA 0.305 4.859 4.556 -0.002 0.000 0.326 164 H C -0.366 174.799 175.328 -0.272 0.000 1.094 164 H CA -0.450 55.546 56.048 -0.087 0.000 1.253 164 H CB 1.031 30.776 29.762 -0.029 0.000 1.439 164 H HN 0.765 nan 8.280 nan 0.000 0.479 165 H N 2.030 121.253 119.070 0.256 0.000 2.679 165 H HA 0.296 4.851 4.556 -0.002 0.000 0.360 165 H C 0.167 175.642 175.328 0.245 0.000 1.105 165 H CA -0.667 55.507 56.048 0.210 0.000 1.196 165 H CB 1.650 31.474 29.762 0.103 0.000 1.636 165 H HN 0.706 nan 8.280 nan 0.000 0.531 166 H N 0.000 119.168 119.070 0.163 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 166 H CA 0.000 56.108 56.048 0.100 0.000 1.023 166 H CB 0.000 29.800 29.762 0.064 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496