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_J 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 0.000 175.584 175.510 0.123 0.000 1.280 11 N CA 0.000 53.105 53.050 0.093 0.000 0.885 11 N CB 0.000 38.538 38.487 0.086 0.000 1.341 12 P HA 0.289 nan 4.420 nan 0.000 0.272 12 P C 0.179 177.344 177.300 -0.225 0.000 1.223 12 P CA -0.270 62.754 63.100 -0.126 0.000 0.784 12 P CB 1.211 32.749 31.700 -0.269 0.000 0.923 13 I N -0.249 120.108 120.570 -0.355 0.000 2.378 13 I HA 0.454 4.624 4.170 0.000 0.000 0.291 13 I C -0.523 175.362 176.117 -0.387 0.000 0.992 13 I CA -1.186 59.914 61.300 -0.333 0.000 1.154 13 I CB 0.835 38.547 38.000 -0.480 0.000 1.315 13 I HN 0.175 nan 8.210 nan 0.000 0.448 14 Y N 3.644 123.932 120.300 -0.020 0.000 2.519 14 Y HA 0.334 4.884 4.550 0.000 0.000 0.324 14 Y C 0.945 176.884 175.900 0.065 0.000 1.214 14 Y CA -0.548 57.575 58.100 0.039 0.000 1.260 14 Y CB 0.599 39.089 38.460 0.051 0.000 1.311 14 Y HN 0.588 nan 8.280 nan 0.000 0.505 15 F N 1.898 121.924 119.950 0.128 0.000 2.087 15 F HA -0.295 4.232 4.527 0.000 0.000 0.299 15 F C 2.176 177.991 175.800 0.024 0.000 1.100 15 F CA 2.290 60.316 58.000 0.042 0.000 1.226 15 F CB -0.093 38.931 39.000 0.040 0.000 0.983 15 F HN 0.650 nan 8.300 nan 0.000 0.479 16 E N -0.832 119.370 120.200 0.002 0.000 2.268 16 E HA -0.130 4.220 4.350 0.000 0.000 0.195 16 E C 2.159 178.689 176.600 -0.117 0.000 0.995 16 E CA 1.231 57.556 56.400 -0.125 0.000 0.836 16 E CB -0.961 28.733 29.700 -0.009 0.000 0.763 16 E HN 0.394 nan 8.360 nan 0.000 0.491 17 S N 0.762 116.436 115.700 -0.043 0.000 2.406 17 S HA 0.022 4.492 4.470 0.000 0.000 0.228 17 S C 1.078 175.612 174.600 -0.110 0.000 1.020 17 S CA 0.171 58.344 58.200 -0.046 0.000 0.965 17 S CB 0.009 63.210 63.200 0.000 0.000 0.798 17 S HN 0.172 nan 8.310 nan 0.000 0.488 18 I N 3.782 124.253 120.570 -0.164 0.000 2.452 18 I HA 0.136 4.306 4.170 0.000 0.000 0.287 18 I C 0.344 176.325 176.117 -0.227 0.000 1.079 18 I CA 0.180 61.369 61.300 -0.185 0.000 1.387 18 I CB -0.408 37.481 38.000 -0.185 0.000 1.404 18 I HN 0.379 nan 8.210 nan 0.000 0.522 19 Q N 6.219 125.919 119.800 -0.166 0.000 2.340 19 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 19 Q C -0.612 175.300 176.000 -0.147 0.000 1.031 19 Q CA -0.922 54.785 55.803 -0.159 0.000 0.804 19 Q CB 2.336 31.008 28.738 -0.110 0.000 1.286 19 Q HN 0.442 nan 8.270 nan 0.000 0.448 20 I N 2.210 122.685 120.570 -0.159 0.000 2.826 20 I HA -0.029 4.141 4.170 0.000 0.000 0.295 20 I C 1.163 177.220 176.117 -0.100 0.000 1.213 20 I CA 1.982 63.195 61.300 -0.146 0.000 1.436 20 I CB 0.009 37.931 38.000 -0.130 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.241 112.987 108.800 -0.089 0.000 2.278 21 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 21 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 21 G C 0.113 174.995 174.900 -0.030 0.000 1.000 21 G CA -0.547 44.522 45.100 -0.052 0.000 0.635 21 G HN 0.627 nan 8.290 nan 0.000 0.495 22 E N 1.162 121.343 120.200 -0.032 0.000 2.414 22 E HA 0.398 4.748 4.350 0.000 0.000 0.263 22 E C 0.085 176.708 176.600 0.038 0.000 1.000 22 E CA 0.412 56.816 56.400 0.006 0.000 0.914 22 E CB 0.949 30.654 29.700 0.010 0.000 0.948 22 E HN 0.387 nan 8.360 nan 0.000 0.444 23 K N 3.456 123.886 120.400 0.050 0.000 2.316 23 K HA 0.434 4.754 4.320 0.000 0.000 0.251 23 K C -1.158 175.485 176.600 0.072 0.000 0.934 23 K CA -0.610 55.716 56.287 0.065 0.000 0.802 23 K CB 1.044 33.570 32.500 0.044 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.735 123.353 120.570 0.080 0.000 2.378 24 I HA 0.220 4.390 4.170 0.000 0.000 0.291 24 I C -0.605 175.539 176.117 0.045 0.000 0.992 24 I CA -0.804 60.535 61.300 0.064 0.000 1.154 24 I CB 1.893 39.929 38.000 0.060 0.000 1.315 24 I HN 0.582 nan 8.210 nan 0.000 0.448 25 E N 4.228 124.448 120.200 0.033 0.000 2.092 25 E HA 0.459 4.809 4.350 0.000 0.000 0.271 25 E C 0.009 176.617 176.600 0.013 0.000 0.919 25 E CA -0.255 56.159 56.400 0.023 0.000 0.760 25 E CB 1.474 31.185 29.700 0.019 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.292 112.097 108.800 0.009 0.000 2.539 26 G HA2 0.235 4.195 3.960 0.000 0.000 0.258 26 G HA3 0.235 4.195 3.960 0.000 0.000 0.258 26 G C -0.630 174.269 174.900 -0.002 0.000 1.202 26 G CA -0.653 44.447 45.100 -0.001 0.000 0.851 26 G HN 0.525 nan 8.290 nan 0.000 0.556 27 L N 2.023 123.243 121.223 -0.006 0.000 2.313 27 L HA 0.362 4.702 4.340 0.000 0.000 0.282 27 L C -1.834 175.034 176.870 -0.005 0.000 1.092 27 L CA -1.142 53.695 54.840 -0.005 0.000 0.831 27 L CB 0.869 42.923 42.059 -0.007 0.000 1.159 27 L HN 0.243 nan 8.230 nan 0.000 0.442 28 P HA 0.295 nan 4.420 nan 0.000 0.269 28 P C -1.321 175.979 177.300 -0.001 0.000 1.209 28 P CA -0.059 63.041 63.100 -0.000 0.000 0.776 28 P CB 0.489 32.191 31.700 0.004 0.000 0.876 29 R N -0.746 119.753 120.500 -0.002 0.000 2.604 29 R HA 0.558 4.898 4.340 0.000 0.000 0.270 29 R C -1.331 174.970 176.300 0.001 0.000 1.052 29 R CA -0.817 55.282 56.100 -0.001 0.000 0.902 29 R CB 0.312 30.609 30.300 -0.005 0.000 1.233 29 R HN 0.150 nan 8.270 nan 0.000 0.455 30 T N 2.207 116.764 114.554 0.005 0.000 2.737 30 T HA 0.087 4.437 4.350 0.000 0.000 0.296 30 T C 0.236 174.940 174.700 0.008 0.000 0.922 30 T CA -0.436 61.671 62.100 0.011 0.000 1.079 30 T CB 1.059 69.936 68.868 0.016 0.000 0.892 30 T HN 0.421 nan 8.240 nan 0.000 0.514 31 V N 4.753 124.670 119.914 0.005 0.000 2.585 31 V HA 0.394 4.514 4.120 0.000 0.000 0.296 31 V C 0.495 176.599 176.094 0.017 0.000 1.035 31 V CA 0.608 62.905 62.300 -0.004 0.000 1.084 31 V CB 1.206 33.013 31.823 -0.026 0.000 0.953 31 V HN 0.999 nan 8.190 nan 0.000 0.483 32 T N 3.475 118.042 114.554 0.021 0.000 2.888 32 T HA 0.304 4.654 4.350 0.000 0.000 0.288 32 T C 0.851 175.591 174.700 0.068 0.000 1.063 32 T CA 0.191 62.313 62.100 0.038 0.000 1.010 32 T CB 1.746 70.629 68.868 0.026 0.000 1.214 32 T HN 0.921 nan 8.240 nan 0.000 0.533 33 E N 0.349 120.591 120.200 0.071 0.000 2.058 33 E HA -0.152 4.198 4.350 0.000 0.000 0.194 33 E C 1.587 178.284 176.600 0.161 0.000 0.997 33 E CA 2.026 58.497 56.400 0.118 0.000 0.801 33 E CB -0.315 29.355 29.700 -0.050 0.000 0.746 33 E HN 0.756 nan 8.360 nan 0.000 0.450 34 T N 1.370 115.961 114.554 0.061 0.000 2.699 34 T HA -0.173 4.177 4.350 0.000 0.000 0.268 34 T C 1.298 176.052 174.700 0.090 0.000 1.036 34 T CA 1.492 63.633 62.100 0.069 0.000 1.147 34 T CB -0.360 68.531 68.868 0.039 0.000 0.862 34 T HN 0.225 nan 8.240 nan 0.000 0.446 35 D N 0.912 121.352 120.400 0.067 0.000 2.092 35 D HA -0.072 4.568 4.640 0.000 0.000 0.193 35 D C 2.219 178.537 176.300 0.029 0.000 0.994 35 D CA 0.838 54.860 54.000 0.037 0.000 0.828 35 D CB -0.269 40.534 40.800 0.004 0.000 0.963 35 D HN 0.244 nan 8.370 nan 0.000 0.450 36 I N 0.134 120.736 120.570 0.052 0.000 2.127 36 I HA -0.261 3.909 4.170 0.000 0.000 0.241 36 I C 2.634 178.662 176.117 -0.149 0.000 1.075 36 I CA 1.057 62.339 61.300 -0.031 0.000 1.334 36 I CB -1.274 36.771 38.000 0.075 0.000 1.040 36 I HN 0.258 nan 8.210 nan 0.000 0.405 37 W N 1.544 122.684 121.300 -0.268 0.000 2.363 37 W HA -0.190 4.470 4.660 0.000 0.000 0.296 37 W C 2.684 178.747 176.519 -0.760 0.000 1.212 37 W CA 1.625 58.651 57.345 -0.532 0.000 1.260 37 W CB -0.620 28.553 29.460 -0.478 0.000 1.131 37 W HN 0.206 nan 8.180 nan 0.000 0.530 38 T N 0.525 114.951 114.554 -0.215 0.000 2.708 38 T HA -0.248 4.102 4.350 0.000 0.000 0.266 38 T C 1.435 176.089 174.700 -0.078 0.000 1.037 38 T CA 1.565 63.608 62.100 -0.094 0.000 1.146 38 T CB -0.753 68.147 68.868 0.054 0.000 0.865 38 T HN 0.004 nan 8.240 nan 0.000 0.435 39 F N 1.949 121.767 119.950 -0.220 0.000 2.134 39 F HA 0.014 4.541 4.527 0.000 0.000 0.299 39 F C 2.430 178.049 175.800 -0.303 0.000 1.097 39 F CA 0.886 58.752 58.000 -0.224 0.000 1.264 39 F CB -0.591 38.256 39.000 -0.255 0.000 1.001 39 F HN 0.135 nan 8.300 nan 0.000 0.479 40 A N -0.492 122.072 122.820 -0.428 0.000 1.902 40 A HA -0.202 4.118 4.320 0.000 0.000 0.217 40 A C 2.028 179.348 177.584 -0.441 0.000 1.181 40 A CA 1.679 53.272 52.037 -0.740 0.000 0.623 40 A CB -1.360 16.749 19.000 -1.486 0.000 0.818 40 A HN 0.471 nan 8.150 nan 0.000 0.443 41 Y N -0.739 119.410 120.300 -0.250 0.000 2.089 41 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 41 Y C 2.288 178.140 175.900 -0.081 0.000 1.139 41 Y CA 0.896 58.995 58.100 -0.001 0.000 1.123 41 Y CB -1.374 37.129 38.460 0.071 0.000 0.980 41 Y HN 0.297 nan 8.280 nan 0.000 0.493 42 L N 0.149 121.381 121.223 0.014 0.000 2.043 42 L HA -0.203 4.137 4.340 0.000 0.000 0.212 42 L C 2.187 178.934 176.870 -0.204 0.000 1.075 42 L CA 2.727 57.499 54.840 -0.114 0.000 0.752 42 L CB -1.112 40.825 42.059 -0.202 0.000 0.891 42 L HN 0.444 nan 8.230 nan 0.000 0.432 43 T N -3.583 110.765 114.554 -0.344 0.000 3.086 43 T HA 0.415 4.765 4.350 0.000 0.000 0.250 43 T C 1.114 175.729 174.700 -0.141 0.000 1.074 43 T CA 0.264 62.176 62.100 -0.313 0.000 0.988 43 T CB -0.318 68.240 68.868 -0.516 0.000 0.988 43 T HN 0.704 nan 8.240 nan 0.000 0.530 44 A N 1.192 123.986 122.820 -0.043 0.000 2.771 44 A HA -0.172 4.148 4.320 0.000 0.000 0.294 44 A C 0.245 177.898 177.584 0.115 0.000 1.500 44 A CA 1.054 53.151 52.037 0.101 0.000 0.829 44 A CB -2.323 16.712 19.000 0.058 0.000 0.998 44 A HN 0.708 nan 8.150 nan 0.000 0.526 45 D N -1.126 119.274 120.400 -0.000 0.000 2.461 45 D HA 0.569 5.209 4.640 0.000 0.000 0.240 45 D C -0.670 175.580 176.300 -0.082 0.000 1.094 45 D CA -0.520 53.484 54.000 0.006 0.000 0.868 45 D CB -0.015 40.749 40.800 -0.060 0.000 1.062 45 D HN 0.127 nan 8.370 nan 0.000 0.530 46 F N 4.111 124.043 119.950 -0.030 0.000 2.508 46 F HA 0.288 4.815 4.527 0.000 0.000 0.329 46 F C 0.104 175.868 175.800 -0.059 0.000 1.198 46 F CA -0.884 57.069 58.000 -0.077 0.000 1.268 46 F CB -0.106 38.837 39.000 -0.096 0.000 1.584 46 F HN 0.267 nan 8.300 nan 0.000 0.570 47 F N 5.452 125.362 119.950 -0.067 0.000 2.541 47 F HA 0.179 4.706 4.527 0.000 0.000 0.378 47 F C -1.005 174.623 175.800 -0.286 0.000 1.068 47 F CA -2.534 55.377 58.000 -0.147 0.000 1.199 47 F CB 0.694 39.644 39.000 -0.083 0.000 1.091 47 F HN 0.137 nan 8.300 nan 0.000 0.555 48 P HA -0.277 nan 4.420 nan 0.000 0.218 48 P C 1.979 178.864 177.300 -0.691 0.000 1.146 48 P CA 1.444 63.992 63.100 -0.919 0.000 0.820 48 P CB 0.125 30.854 31.700 -1.619 0.000 0.778 49 L N -1.227 119.567 121.223 -0.714 0.000 2.201 49 L HA -0.138 4.202 4.340 0.000 0.000 0.212 49 L C 2.390 179.113 176.870 -0.245 0.000 1.105 49 L CA 1.562 56.277 54.840 -0.208 0.000 0.775 49 L CB -0.480 41.530 42.059 -0.082 0.000 0.913 49 L HN 0.107 nan 8.230 nan 0.000 0.440 50 H N -2.075 116.968 119.070 -0.044 0.000 2.557 50 H HA 0.114 4.670 4.556 0.000 0.000 0.281 50 H C 1.486 176.687 175.328 -0.213 0.000 0.990 50 H CA 1.408 57.377 56.048 -0.132 0.000 1.278 50 H CB 0.211 29.841 29.762 -0.221 0.000 1.451 50 H HN 0.358 nan 8.280 nan 0.000 0.516 51 T N -1.860 112.619 114.554 -0.126 0.000 3.231 51 T HA 0.110 4.460 4.350 0.000 0.000 0.292 51 T C -0.066 174.743 174.700 0.182 0.000 1.001 51 T CA -0.433 61.594 62.100 -0.121 0.000 0.920 51 T CB 0.431 69.065 68.868 -0.389 0.000 1.140 51 T HN -0.025 nan 8.240 nan 0.000 0.525 52 D N 1.099 121.570 120.400 0.118 0.000 2.389 52 D HA 0.302 4.942 4.640 0.000 0.000 0.256 52 D C 1.229 177.649 176.300 0.199 0.000 1.239 52 D CA -0.465 53.622 54.000 0.146 0.000 0.925 52 D CB 1.835 42.660 40.800 0.041 0.000 1.145 52 D HN -0.066 nan 8.370 nan 0.000 0.542 53 V N 3.586 123.625 119.914 0.209 0.000 2.324 53 V HA -0.254 3.866 4.120 0.000 0.000 0.250 53 V C 2.155 178.344 176.094 0.158 0.000 1.060 53 V CA 1.725 64.133 62.300 0.180 0.000 1.042 53 V CB -0.226 31.685 31.823 0.146 0.000 0.650 53 V HN 0.469 nan 8.190 nan 0.000 0.450 54 E N -0.643 119.645 120.200 0.146 0.000 2.077 54 E HA -0.185 4.165 4.350 0.000 0.000 0.193 54 E C 1.821 178.504 176.600 0.138 0.000 0.989 54 E CA 1.270 57.741 56.400 0.118 0.000 0.800 54 E CB -0.422 29.337 29.700 0.099 0.000 0.746 54 E HN 0.611 nan 8.360 nan 0.000 0.452 55 F N 0.688 120.648 119.950 0.016 0.000 2.102 55 F HA -0.129 4.398 4.527 0.000 0.000 0.298 55 F C 2.042 177.851 175.800 0.015 0.000 1.105 55 F CA 1.515 59.510 58.000 -0.008 0.000 1.239 55 F CB -0.575 38.390 39.000 -0.057 0.000 0.991 55 F HN 0.038 nan 8.300 nan 0.000 0.474 56 A N 0.443 123.478 122.820 0.358 0.000 1.948 56 A HA -0.257 4.063 4.320 0.000 0.000 0.220 56 A C 2.233 179.899 177.584 0.137 0.000 1.177 56 A CA 2.015 54.215 52.037 0.273 0.000 0.636 56 A CB -0.784 18.369 19.000 0.254 0.000 0.815 56 A HN 0.505 nan 8.150 nan 0.000 0.449 57 K N -0.197 120.255 120.400 0.087 0.000 2.103 57 K HA -0.154 4.166 4.320 0.000 0.000 0.207 57 K C 1.465 178.059 176.600 -0.010 0.000 1.048 57 K CA 1.704 58.017 56.287 0.045 0.000 0.930 57 K CB -0.159 32.361 32.500 0.033 0.000 0.716 57 K HN 0.475 nan 8.250 nan 0.000 0.444 58 K N 0.894 121.241 120.400 -0.089 0.000 2.458 58 K HA -0.007 4.313 4.320 0.000 0.000 0.194 58 K C 0.736 177.241 176.600 -0.157 0.000 1.024 58 K CA 0.402 56.602 56.287 -0.145 0.000 1.108 58 K CB 0.292 32.656 32.500 -0.228 0.000 0.846 58 K HN 0.253 nan 8.250 nan 0.000 0.518 59 T N -2.435 112.067 114.554 -0.087 0.000 2.897 59 T HA 0.249 4.599 4.350 0.000 0.000 0.278 59 T C 1.112 175.800 174.700 -0.019 0.000 0.981 59 T CA -0.889 61.197 62.100 -0.023 0.000 0.973 59 T CB 1.213 70.182 68.868 0.167 0.000 1.092 59 T HN 0.060 nan 8.240 nan 0.000 0.543 60 I N -0.421 120.072 120.570 -0.129 0.000 3.083 60 I HA 0.042 4.212 4.170 0.000 0.000 0.273 60 I C 0.748 176.677 176.117 -0.313 0.000 1.297 60 I CA 0.986 62.120 61.300 -0.278 0.000 1.452 60 I CB -0.208 37.527 38.000 -0.442 0.000 1.078 60 I HN 0.653 nan 8.210 nan 0.000 0.484 61 F N 0.113 120.129 119.950 0.111 0.000 2.656 61 F HA 0.295 4.822 4.527 0.000 0.000 0.291 61 F C 2.099 178.021 175.800 0.204 0.000 1.122 61 F CA 0.720 58.844 58.000 0.207 0.000 1.427 61 F CB -0.171 38.965 39.000 0.225 0.000 1.125 61 F HN 0.175 nan 8.300 nan 0.000 0.583 62 G N -0.031 108.934 108.800 0.276 0.000 2.779 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 62 G C 0.693 175.708 174.900 0.192 0.000 1.243 62 G CA 0.480 45.682 45.100 0.169 0.000 0.769 62 G HN 0.190 nan 8.290 nan 0.000 0.516 63 K N 1.474 122.045 120.400 0.285 0.000 2.258 63 K HA 0.575 4.895 4.320 0.000 0.000 0.236 63 K C -2.530 174.280 176.600 0.349 0.000 1.008 63 K CA -1.836 54.612 56.287 0.269 0.000 0.869 63 K CB 1.974 34.593 32.500 0.199 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 -0.341 177.066 177.300 0.178 0.000 1.240 64 P CA -0.365 62.863 63.100 0.215 0.000 0.798 64 P CB 0.649 32.485 31.700 0.227 0.000 0.979 65 I N -2.127 118.448 120.570 0.007 0.000 3.002 65 I HA 0.799 4.969 4.170 0.000 0.000 0.310 65 I C -0.415 175.684 176.117 -0.030 0.000 1.087 65 I CA -1.753 59.448 61.300 -0.166 0.000 1.017 65 I CB 2.084 39.736 38.000 -0.578 0.000 1.226 65 I HN 0.241 nan 8.210 nan 0.000 0.443 66 A N 2.543 125.260 122.820 -0.171 0.000 2.406 66 A HA 0.392 4.712 4.320 0.000 0.000 0.243 66 A C -0.149 177.183 177.584 -0.419 0.000 1.082 66 A CA -0.161 51.725 52.037 -0.251 0.000 0.786 66 A CB 0.080 18.934 19.000 -0.243 0.000 1.029 66 A HN 0.761 nan 8.150 nan 0.000 0.495 67 Q N 0.471 119.831 119.800 -0.733 0.000 2.327 67 Q HA 0.451 4.791 4.340 0.000 0.000 0.254 67 Q C 0.942 176.552 176.000 -0.650 0.000 0.952 67 Q CA 0.718 55.979 55.803 -0.903 0.000 0.884 67 Q CB 0.702 28.876 28.738 -0.941 0.000 1.224 67 Q HN 0.925 nan 8.270 nan 0.000 0.422 71 V N 1.210 120.922 119.914 -0.336 0.000 2.343 71 V HA -0.225 3.895 4.120 0.000 0.000 0.247 71 V C 2.372 178.409 176.094 -0.095 0.000 1.051 71 V CA 2.144 64.344 62.300 -0.166 0.000 1.036 71 V CB -0.788 30.976 31.823 -0.100 0.000 0.654 71 V HN 0.483 nan 8.190 nan 0.000 0.451 72 L N 0.175 121.362 121.223 -0.059 0.000 2.017 72 L HA -0.108 4.232 4.340 0.000 0.000 0.208 72 L C 2.530 179.366 176.870 -0.057 0.000 1.073 72 L CA 2.138 56.966 54.840 -0.020 0.000 0.745 72 L CB -0.805 41.282 42.059 0.046 0.000 0.894 72 L HN 0.273 nan 8.230 nan 0.000 0.432 73 S N -0.268 115.387 115.700 -0.076 0.000 2.356 73 S HA -0.144 4.326 4.470 0.000 0.000 0.223 73 S C 1.997 176.563 174.600 -0.058 0.000 1.032 73 S CA 1.799 59.973 58.200 -0.043 0.000 1.005 73 S CB -0.438 62.761 63.200 -0.001 0.000 0.867 73 S HN 0.473 nan 8.310 nan 0.000 0.449 74 I N 1.561 122.083 120.570 -0.081 0.000 2.286 74 I HA -0.222 3.948 4.170 0.000 0.000 0.248 74 I C 2.655 178.736 176.117 -0.061 0.000 1.115 74 I CA 0.987 62.249 61.300 -0.064 0.000 1.392 74 I CB -0.546 37.410 38.000 -0.074 0.000 1.065 74 I HN 0.266 nan 8.210 nan 0.000 0.418 75 A N 1.311 124.092 122.820 -0.065 0.000 1.845 75 A HA -0.176 4.144 4.320 0.000 0.000 0.215 75 A C 2.279 179.812 177.584 -0.086 0.000 1.195 75 A CA 1.413 53.415 52.037 -0.058 0.000 0.616 75 A CB -0.984 17.989 19.000 -0.046 0.000 0.832 75 A HN 0.352 nan 8.150 nan 0.000 0.443 76 L N -0.115 121.031 121.223 -0.128 0.000 2.079 76 L HA -0.094 4.246 4.340 0.000 0.000 0.210 76 L C 2.013 178.783 176.870 -0.165 0.000 1.081 76 L CA 0.443 55.152 54.840 -0.218 0.000 0.752 76 L CB -1.190 40.706 42.059 -0.273 0.000 0.896 76 L HN 0.514 nan 8.230 nan 0.000 0.433 80 D N 0.425 120.767 120.400 -0.096 0.000 2.178 80 D HA -0.195 4.445 4.640 0.000 0.000 0.202 80 D C 1.885 178.153 176.300 -0.053 0.000 0.974 80 D CA 1.920 55.862 54.000 -0.096 0.000 0.841 80 D CB 0.180 40.903 40.800 -0.129 0.000 0.953 80 D HN 0.533 nan 8.370 nan 0.000 0.478 81 Q N -0.492 119.281 119.800 -0.045 0.000 2.135 81 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 81 Q C 1.967 177.954 176.000 -0.023 0.000 0.981 81 Q CA 1.139 56.924 55.803 -0.031 0.000 0.856 81 Q CB 0.153 28.874 28.738 -0.028 0.000 0.902 81 Q HN 0.222 nan 8.270 nan 0.000 0.425 82 V N 0.434 120.337 119.914 -0.017 0.000 2.379 82 V HA -0.251 3.869 4.120 0.000 0.000 0.245 82 V C 2.129 178.229 176.094 0.009 0.000 1.044 82 V CA 1.484 63.778 62.300 -0.009 0.000 1.036 82 V CB -0.382 31.443 31.823 0.004 0.000 0.664 82 V HN 0.388 nan 8.190 nan 0.000 0.453 83 I N -0.652 119.944 120.570 0.043 0.000 2.179 83 I HA -0.226 3.944 4.170 0.000 0.000 0.242 83 I C 2.373 178.547 176.117 0.095 0.000 1.088 83 I CA 1.146 62.530 61.300 0.139 0.000 1.357 83 I CB -0.368 37.684 38.000 0.088 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 L N 0.803 122.041 121.223 0.026 0.000 2.081 84 L HA -0.209 4.131 4.340 0.000 0.000 0.212 84 L C 2.468 179.330 176.870 -0.013 0.000 1.080 84 L CA 2.057 56.901 54.840 0.006 0.000 0.754 84 L CB -0.857 41.194 42.059 -0.013 0.000 0.893 84 L HN 0.334 nan 8.230 nan 0.000 0.433 85 S N -3.114 112.564 115.700 -0.036 0.000 2.577 85 S HA 0.141 4.611 4.470 0.000 0.000 0.219 85 S C 1.097 175.625 174.600 -0.121 0.000 0.962 85 S CA 0.121 58.284 58.200 -0.061 0.000 0.921 85 S CB -0.137 63.032 63.200 -0.052 0.000 0.789 85 S HN 0.429 nan 8.310 nan 0.000 0.497 86 N N -0.609 117.976 118.700 -0.192 0.000 2.168 86 N HA 0.325 5.065 4.740 0.000 0.000 0.216 86 N C -1.168 173.934 175.510 -0.681 0.000 1.259 86 N CA 0.016 52.793 53.050 -0.455 0.000 0.902 86 N CB 0.758 38.870 38.487 -0.626 0.000 1.079 86 N HN 0.330 nan 8.380 nan 0.000 0.507 87 Y N -0.352 119.931 120.300 -0.027 0.000 2.588 87 Y HA 0.322 4.872 4.550 0.000 0.000 0.343 87 Y C -0.886 174.988 175.900 -0.044 0.000 1.065 87 Y CA -1.644 56.434 58.100 -0.036 0.000 1.038 87 Y CB 1.021 39.454 38.460 -0.044 0.000 1.297 87 Y HN -0.209 nan 8.280 nan 0.000 0.467 88 D N 1.329 121.809 120.400 0.133 0.000 2.365 88 D HA 0.163 4.803 4.640 0.000 0.000 0.237 88 D C 0.567 176.870 176.300 0.006 0.000 1.190 88 D CA -0.092 53.934 54.000 0.042 0.000 0.867 88 D CB 1.279 42.090 40.800 0.018 0.000 1.050 88 D HN 0.453 nan 8.370 nan 0.000 0.491 89 V N 2.160 122.078 119.914 0.007 0.000 3.602 89 V HA 0.001 4.121 4.120 0.000 0.000 0.289 89 V C 1.558 177.628 176.094 -0.039 0.000 1.265 89 V CA 0.725 63.012 62.300 -0.022 0.000 1.202 89 V CB -1.105 30.712 31.823 -0.010 0.000 1.012 89 V HN 0.473 nan 8.190 nan 0.000 0.431 90 S N 1.292 116.966 115.700 -0.042 0.000 2.474 90 S HA -0.159 4.311 4.470 0.000 0.000 0.235 90 S C 1.897 176.470 174.600 -0.046 0.000 0.997 90 S CA 1.307 59.489 58.200 -0.030 0.000 0.949 90 S CB -0.682 62.510 63.200 -0.013 0.000 0.766 90 S HN 0.967 nan 8.310 nan 0.000 0.517 91 S N 0.629 116.262 115.700 -0.111 0.000 2.527 91 S HA 0.181 4.651 4.470 0.000 0.000 0.222 91 S C 0.541 175.105 174.600 -0.061 0.000 0.985 91 S CA -0.172 57.951 58.200 -0.127 0.000 0.921 91 S CB -0.513 62.473 63.200 -0.357 0.000 0.772 91 S HN 0.304 nan 8.310 nan 0.000 0.529 92 V N 3.419 123.301 119.914 -0.052 0.000 2.352 92 V HA 0.232 4.352 4.120 0.000 0.000 0.253 92 V C 1.206 177.298 176.094 -0.003 0.000 1.083 92 V CA -0.140 62.145 62.300 -0.025 0.000 0.993 92 V CB -0.439 31.363 31.823 -0.036 0.000 1.111 92 V HN 0.440 nan 8.190 nan 0.000 0.490 93 I N 3.178 123.754 120.570 0.010 0.000 2.193 93 I HA 0.116 4.286 4.170 0.000 0.000 0.240 93 I C 1.205 177.349 176.117 0.046 0.000 1.084 93 I CA 1.478 62.793 61.300 0.025 0.000 1.365 93 I CB 0.057 38.069 38.000 0.021 0.000 1.064 93 I HN 0.690 nan 8.210 nan 0.000 0.410 94 A N -0.467 122.395 122.820 0.071 0.000 2.610 94 A HA 0.442 4.762 4.320 0.000 0.000 0.291 94 A C -1.366 176.355 177.584 0.228 0.000 1.086 94 A CA -0.497 51.616 52.037 0.125 0.000 0.677 94 A CB 0.690 19.757 19.000 0.112 0.000 1.278 94 A HN 0.132 nan 8.150 nan 0.000 0.414 95 F N 2.216 122.202 119.950 0.060 0.000 2.404 95 F HA 0.361 4.888 4.527 0.000 0.000 0.359 95 F C 0.506 176.369 175.800 0.105 0.000 1.134 95 F CA -0.570 57.482 58.000 0.088 0.000 1.160 95 F CB 0.358 39.379 39.000 0.035 0.000 1.186 95 F HN 0.725 nan 8.300 nan 0.000 0.526 96 F N 4.322 124.471 119.950 0.332 0.000 2.039 96 F HA 0.207 4.734 4.527 0.000 0.000 0.294 96 F C 1.332 177.130 175.800 -0.003 0.000 1.130 96 F CA 1.756 59.813 58.000 0.094 0.000 1.189 96 F CB -0.314 38.718 39.000 0.054 0.000 0.983 96 F HN 0.430 nan 8.300 nan 0.000 0.471 97 G N -1.173 107.739 108.800 0.188 0.000 2.441 97 G HA2 0.441 4.401 3.960 0.000 0.000 0.294 97 G HA3 0.441 4.401 3.960 0.000 0.000 0.294 97 G C -1.894 173.048 174.900 0.072 0.000 1.393 97 G CA -0.792 44.273 45.100 -0.058 0.000 0.796 97 G HN 0.002 nan 8.290 nan 0.000 0.494 98 I N 0.975 121.534 120.570 -0.019 0.000 2.390 98 I HA 0.287 4.457 4.170 0.000 0.000 0.283 98 I C 0.912 177.067 176.117 0.062 0.000 1.016 98 I CA -0.677 60.669 61.300 0.078 0.000 1.151 98 I CB 2.039 40.036 38.000 -0.005 0.000 1.293 98 I HN 0.548 nan 8.210 nan 0.000 0.458 99 K N 3.760 124.222 120.400 0.104 0.000 2.137 99 K HA 0.049 4.369 4.320 0.000 0.000 0.202 99 K C 0.255 176.876 176.600 0.036 0.000 1.052 99 K CA 1.271 57.598 56.287 0.067 0.000 0.961 99 K CB 0.297 32.843 32.500 0.078 0.000 0.741 99 K HN 0.667 nan 8.250 nan 0.000 0.452 100 D N -0.648 119.773 120.400 0.035 0.000 2.837 100 D HA 0.275 4.915 4.640 0.000 0.000 0.220 100 D C -1.568 174.702 176.300 -0.050 0.000 1.236 100 D CA -0.597 53.397 54.000 -0.009 0.000 0.838 100 D CB 2.034 42.830 40.800 -0.007 0.000 1.647 100 D HN -0.165 nan 8.370 nan 0.000 0.486 101 V N 3.474 123.308 119.914 -0.133 0.000 2.655 101 V HA 0.500 4.620 4.120 0.000 0.000 0.301 101 V C -0.433 175.397 176.094 -0.439 0.000 1.082 101 V CA -0.727 61.397 62.300 -0.294 0.000 0.899 101 V CB 1.976 33.584 31.823 -0.359 0.000 1.014 101 V HN 0.468 nan 8.190 nan 0.000 0.429 102 R N 3.762 123.999 120.500 -0.439 0.000 2.439 102 R HA 0.577 4.917 4.340 0.000 0.000 0.310 102 R C -1.454 174.600 176.300 -0.410 0.000 0.955 102 R CA -0.449 55.440 56.100 -0.352 0.000 0.853 102 R CB 2.046 32.262 30.300 -0.140 0.000 1.171 102 R HN 0.608 nan 8.270 nan 0.000 0.449 103 F N 4.505 124.453 119.950 -0.003 0.000 2.377 103 F HA 0.186 4.713 4.527 0.000 0.000 0.360 103 F C 1.390 177.196 175.800 0.009 0.000 1.147 103 F CA -0.449 57.544 58.000 -0.012 0.000 1.170 103 F CB 0.578 39.562 39.000 -0.026 0.000 1.339 103 F HN 0.377 nan 8.300 nan 0.000 0.552 104 L N 1.240 122.539 121.223 0.127 0.000 2.071 104 L HA 0.137 4.477 4.340 0.000 0.000 0.201 104 L C 1.088 178.025 176.870 0.111 0.000 1.076 104 L CA 0.775 55.672 54.840 0.096 0.000 0.755 104 L CB -0.129 41.964 42.059 0.055 0.000 0.915 104 L HN 0.380 nan 8.230 nan 0.000 0.445 105 R N -0.002 120.557 120.500 0.098 0.000 2.803 105 R HA 0.416 4.756 4.340 0.000 0.000 0.276 105 R C -2.610 173.708 176.300 0.031 0.000 0.978 105 R CA -1.994 54.161 56.100 0.091 0.000 0.939 105 R CB 1.765 32.113 30.300 0.080 0.000 1.179 105 R HN -0.177 nan 8.270 nan 0.000 0.472 106 P HA 0.143 nan 4.420 nan 0.000 0.277 106 P C -1.033 176.033 177.300 -0.390 0.000 1.240 106 P CA -0.316 62.607 63.100 -0.294 0.000 0.798 106 P CB 1.252 32.678 31.700 -0.457 0.000 0.979 107 V N 3.395 123.051 119.914 -0.431 0.000 2.384 107 V HA 0.279 4.399 4.120 0.000 0.000 0.287 107 V C 0.143 176.012 176.094 -0.375 0.000 1.020 107 V CA -0.332 61.797 62.300 -0.285 0.000 0.850 107 V CB 0.224 31.951 31.823 -0.159 0.000 0.987 107 V HN 0.368 nan 8.190 nan 0.000 0.436 108 F N 3.403 123.353 119.950 0.001 0.000 2.378 108 F HA 0.474 5.001 4.527 0.000 0.000 0.325 108 F C 1.547 177.357 175.800 0.016 0.000 1.097 108 F CA -0.701 57.307 58.000 0.014 0.000 1.079 108 F CB 0.827 39.848 39.000 0.035 0.000 1.240 108 F HN 0.324 nan 8.300 nan 0.000 0.519 109 I N 1.213 121.932 120.570 0.248 0.000 2.479 109 I HA -0.263 3.907 4.170 0.000 0.000 0.258 109 I C 1.956 178.138 176.117 0.109 0.000 1.165 109 I CA 1.747 63.136 61.300 0.148 0.000 1.422 109 I CB -0.557 37.530 38.000 0.146 0.000 1.087 109 I HN 0.786 nan 8.210 nan 0.000 0.441 110 G N -0.915 107.960 108.800 0.124 0.000 3.192 110 G HA2 0.031 3.991 3.960 0.000 0.000 0.239 110 G HA3 0.031 3.991 3.960 0.000 0.000 0.239 110 G C 0.059 175.005 174.900 0.077 0.000 1.084 110 G CA -0.270 44.878 45.100 0.080 0.000 0.784 110 G HN 0.159 nan 8.290 nan 0.000 0.540 111 D N 1.069 121.531 120.400 0.102 0.000 2.399 111 D HA 0.326 4.966 4.640 0.000 0.000 0.241 111 D C -0.049 176.278 176.300 0.046 0.000 1.133 111 D CA 0.758 54.808 54.000 0.084 0.000 0.890 111 D CB 1.211 42.073 40.800 0.102 0.000 1.201 111 D HN -0.141 nan 8.370 nan 0.000 0.432 112 T N 1.963 116.540 114.554 0.038 0.000 2.821 112 T HA 0.447 4.797 4.350 0.000 0.000 0.307 112 T C 0.403 175.113 174.700 0.018 0.000 1.034 112 T CA -0.663 61.450 62.100 0.023 0.000 0.953 112 T CB 0.019 68.899 68.868 0.021 0.000 0.968 112 T HN 0.246 nan 8.240 nan 0.000 0.462 113 I N 0.621 121.196 120.570 0.007 0.000 2.488 113 I HA 0.929 5.099 4.170 0.000 0.000 0.299 113 I C -0.256 175.862 176.117 0.001 0.000 0.984 113 I CA -1.123 60.179 61.300 0.003 0.000 1.250 113 I CB 1.309 39.303 38.000 -0.010 0.000 1.389 113 I HN 0.557 nan 8.210 nan 0.000 0.488 114 A N 4.289 127.112 122.820 0.005 0.000 2.398 114 A HA 0.882 5.202 4.320 0.000 0.000 0.301 114 A C -0.627 176.961 177.584 0.007 0.000 1.041 114 A CA -0.505 51.535 52.037 0.005 0.000 0.711 114 A CB 1.452 20.458 19.000 0.010 0.000 1.240 114 A HN 1.142 nan 8.150 nan 0.000 0.420 115 A N 1.355 124.178 122.820 0.005 0.000 2.356 115 A HA 0.940 5.260 4.320 0.000 0.000 0.323 115 A C 0.065 177.661 177.584 0.021 0.000 1.119 115 A CA 0.041 52.085 52.037 0.011 0.000 0.790 115 A CB 1.186 20.186 19.000 0.000 0.000 1.273 115 A HN 2.172 nan 8.150 nan 0.000 0.452 116 S N -0.233 115.488 115.700 0.036 0.000 2.546 116 S HA 0.851 5.321 4.470 0.000 0.000 0.274 116 S C -0.642 174.005 174.600 0.079 0.000 1.121 116 S CA -0.088 58.140 58.200 0.048 0.000 0.887 116 S CB 1.670 64.895 63.200 0.041 0.000 1.094 116 S HN 2.132 nan 8.310 nan 0.000 0.474 117 A N 1.237 124.115 122.820 0.095 0.000 2.371 117 A HA 0.843 5.163 4.320 0.000 0.000 0.311 117 A C -0.688 176.989 177.584 0.154 0.000 1.068 117 A CA -0.609 51.518 52.037 0.150 0.000 0.744 117 A CB 1.525 20.623 19.000 0.163 0.000 1.239 117 A HN 0.929 nan 8.150 nan 0.000 0.435 118 E N 1.935 122.226 120.200 0.151 0.000 2.256 118 E HA 0.516 4.866 4.350 0.000 0.000 0.268 118 E C -1.420 175.187 176.600 0.012 0.000 0.877 118 E CA -0.636 55.818 56.400 0.089 0.000 0.757 118 E CB 1.947 31.666 29.700 0.032 0.000 1.183 118 E HN 0.436 nan 8.360 nan 0.000 0.418 119 V N 5.108 124.966 119.914 -0.095 0.000 2.479 119 V HA 0.017 4.137 4.120 0.000 0.000 0.281 119 V C 1.108 177.052 176.094 -0.249 0.000 1.031 119 V CA 0.306 62.374 62.300 -0.385 0.000 1.038 119 V CB 0.755 32.347 31.823 -0.385 0.000 0.981 119 V HN 0.671 nan 8.190 nan 0.000 0.478 120 V N 1.358 121.113 119.914 -0.266 0.000 3.604 120 V HA 0.503 4.623 4.120 0.000 0.000 0.277 120 V C 0.302 176.305 176.094 -0.152 0.000 1.399 120 V CA 0.333 62.537 62.300 -0.161 0.000 1.034 120 V CB 0.173 31.930 31.823 -0.110 0.000 0.824 120 V HN 0.834 nan 8.190 nan 0.000 0.439 121 E N 0.449 120.529 120.200 -0.200 0.000 2.390 121 E HA 0.563 4.913 4.350 0.000 0.000 0.280 121 E C -1.777 174.741 176.600 -0.137 0.000 0.992 121 E CA -0.770 55.547 56.400 -0.138 0.000 0.790 121 E CB 2.283 31.928 29.700 -0.093 0.000 1.248 121 E HN 0.366 nan 8.360 nan 0.000 0.447 122 K N 2.290 122.653 120.400 -0.062 0.000 2.513 122 K HA 0.335 4.655 4.320 0.000 0.000 0.251 122 K C -1.384 175.297 176.600 0.133 0.000 0.939 122 K CA -0.742 55.573 56.287 0.045 0.000 0.793 122 K CB 2.425 34.872 32.500 -0.089 0.000 1.241 122 K HN 0.423 nan 8.250 nan 0.000 0.431 123 Q N 2.213 122.143 119.800 0.218 0.000 2.271 123 Q HA 0.157 4.497 4.340 0.000 0.000 0.268 123 Q C -1.647 174.401 176.000 0.079 0.000 1.021 123 Q CA -0.714 55.162 55.803 0.122 0.000 0.802 123 Q CB 2.045 30.800 28.738 0.029 0.000 1.282 123 Q HN 0.615 nan 8.270 nan 0.000 0.431 124 D N 1.571 122.019 120.400 0.080 0.000 2.400 124 D HA 0.024 4.664 4.640 0.000 0.000 0.238 124 D C -0.413 175.863 176.300 -0.039 0.000 1.157 124 D CA 0.553 54.532 54.000 -0.034 0.000 0.889 124 D CB 0.591 41.409 40.800 0.030 0.000 1.199 124 D HN 0.469 nan 8.370 nan 0.000 0.436 125 F N 1.178 120.960 119.950 -0.279 0.000 2.495 125 F HA 0.208 4.735 4.527 0.000 0.000 0.272 125 F C 0.005 175.729 175.800 -0.128 0.000 0.919 125 F CA 0.391 58.263 58.000 -0.213 0.000 1.178 125 F CB 0.373 39.204 39.000 -0.282 0.000 1.030 125 F HN 0.546 nan 8.300 nan 0.000 0.777 126 D N -0.775 119.581 120.400 -0.074 0.000 2.825 126 D HA 0.066 4.706 4.640 0.000 0.000 0.327 126 D C 0.268 176.545 176.300 -0.039 0.000 1.277 126 D CA -0.044 53.888 54.000 -0.113 0.000 0.950 126 D CB 0.222 40.971 40.800 -0.085 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.330 120.515 120.200 -0.026 0.000 2.418 127 E HA -0.109 4.241 4.350 0.000 0.000 0.197 127 E C 0.722 177.330 176.600 0.014 0.000 1.026 127 E CA 0.958 57.354 56.400 -0.006 0.000 0.862 127 E CB -0.129 29.567 29.700 -0.007 0.000 0.799 127 E HN 0.469 nan 8.360 nan 0.000 0.518 128 K N 0.415 120.831 120.400 0.027 0.000 2.374 128 K HA 0.153 4.473 4.320 0.000 0.000 0.202 128 K C 0.164 176.792 176.600 0.046 0.000 1.040 128 K CA 0.416 56.730 56.287 0.046 0.000 1.085 128 K CB 0.826 33.361 32.500 0.058 0.000 0.873 128 K HN 0.212 nan 8.250 nan 0.000 0.539 129 S N -1.041 114.658 115.700 -0.001 0.000 2.615 129 S HA 0.677 5.147 4.470 0.000 0.000 0.268 129 S C -0.650 173.707 174.600 -0.406 0.000 1.146 129 S CA -0.862 57.264 58.200 -0.123 0.000 0.818 129 S CB 1.860 65.026 63.200 -0.056 0.000 1.111 129 S HN 0.091 nan 8.310 nan 0.000 0.465 130 G N -0.181 108.035 108.800 -0.973 0.000 2.672 130 G HA2 0.715 4.675 3.960 0.000 0.000 0.292 130 G HA3 0.715 4.675 3.960 0.000 0.000 0.292 130 G C -0.762 173.586 174.900 -0.920 0.000 1.375 130 G CA -0.336 43.818 45.100 -1.577 0.000 0.890 130 G HN 1.791 nan 8.290 nan 0.000 0.476 131 V N -1.019 118.594 119.914 -0.501 0.000 2.427 131 V HA 0.808 4.928 4.120 0.000 0.000 0.286 131 V C -0.298 175.808 176.094 0.021 0.000 1.034 131 V CA -0.901 61.223 62.300 -0.294 0.000 0.893 131 V CB 1.192 32.687 31.823 -0.547 0.000 0.982 131 V HN 0.520 nan 8.190 nan 0.000 0.452 132 V N 3.898 123.838 119.914 0.043 0.000 2.459 132 V HA 0.535 4.655 4.120 0.000 0.000 0.295 132 V C 0.440 176.430 176.094 -0.174 0.000 1.029 132 V CA -0.103 62.162 62.300 -0.059 0.000 0.874 132 V CB 1.880 33.643 31.823 -0.101 0.000 0.985 132 V HN 1.074 nan 8.190 nan 0.000 0.438 133 T N 4.588 118.959 114.554 -0.305 0.000 2.797 133 T HA 0.660 5.010 4.350 0.000 0.000 0.279 133 T C -1.065 173.341 174.700 -0.490 0.000 0.991 133 T CA -0.152 61.795 62.100 -0.255 0.000 0.979 133 T CB 0.669 69.460 68.868 -0.128 0.000 0.943 133 T HN 0.429 nan 8.240 nan 0.000 0.444 134 Y N 1.323 121.344 120.300 -0.465 0.000 2.468 134 Y HA 0.532 5.082 4.550 0.000 0.000 0.342 134 Y C 0.434 176.128 175.900 -0.342 0.000 1.021 134 Y CA -1.218 56.589 58.100 -0.489 0.000 1.079 134 Y CB 1.468 39.438 38.460 -0.818 0.000 1.226 134 Y HN 0.387 nan 8.280 nan 0.000 0.460 135 K N 2.932 123.327 120.400 -0.008 0.000 2.263 135 K HA 0.492 4.812 4.320 0.000 0.000 0.272 135 K C -1.651 175.015 176.600 0.110 0.000 1.033 135 K CA -0.735 55.575 56.287 0.039 0.000 0.884 135 K CB 0.752 33.260 32.500 0.013 0.000 1.107 135 K HN 0.639 nan 8.250 nan 0.000 0.460 136 L N 3.631 124.955 121.223 0.168 0.000 2.307 136 L HA 0.390 4.730 4.340 0.000 0.000 0.282 136 L C -1.032 175.891 176.870 0.089 0.000 1.051 136 L CA 0.264 55.211 54.840 0.179 0.000 0.804 136 L CB 1.376 43.586 42.059 0.252 0.000 1.197 136 L HN 0.687 nan 8.230 nan 0.000 0.431 137 E N 3.491 123.732 120.200 0.067 0.000 2.246 137 E HA 0.547 4.897 4.350 0.000 0.000 0.266 137 E C -1.643 174.975 176.600 0.031 0.000 0.880 137 E CA -0.679 55.745 56.400 0.039 0.000 0.762 137 E CB 2.330 32.050 29.700 0.034 0.000 1.180 137 E HN 0.418 nan 8.360 nan 0.000 0.416 138 V N 4.412 124.338 119.914 0.021 0.000 2.487 138 V HA 0.403 4.523 4.120 0.000 0.000 0.298 138 V C -0.424 175.681 176.094 0.018 0.000 1.028 138 V CA -0.838 61.472 62.300 0.016 0.000 0.860 138 V CB 1.451 33.280 31.823 0.009 0.000 0.991 138 V HN 0.552 nan 8.190 nan 0.000 0.427 139 K N 2.579 122.990 120.400 0.019 0.000 2.378 139 K HA 0.567 4.887 4.320 0.000 0.000 0.252 139 K C -0.596 176.018 176.600 0.023 0.000 0.931 139 K CA -0.750 55.551 56.287 0.023 0.000 0.794 139 K CB 2.337 34.851 32.500 0.024 0.000 1.181 139 K HN 0.633 nan 8.250 nan 0.000 0.425 140 N N 1.287 120.005 118.700 0.030 0.000 2.285 140 N HA -0.152 4.588 4.740 0.000 0.000 0.262 140 N C 1.113 176.644 175.510 0.035 0.000 1.299 140 N CA -0.175 52.896 53.050 0.035 0.000 0.930 140 N CB 0.234 38.752 38.487 0.051 0.000 1.157 140 N HN 0.695 nan 8.380 nan 0.000 0.532 141 Q N -0.177 119.647 119.800 0.039 0.000 2.248 141 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 141 Q C 0.297 176.317 176.000 0.033 0.000 0.984 141 Q CA 1.619 57.442 55.803 0.034 0.000 0.875 141 Q CB -0.495 28.265 28.738 0.036 0.000 0.910 141 Q HN 0.880 nan 8.270 nan 0.000 0.433 142 R N -0.497 120.028 120.500 0.040 0.000 2.702 142 R HA 0.469 4.809 4.340 0.000 0.000 0.314 142 R C 0.836 177.156 176.300 0.035 0.000 1.152 142 R CA 0.222 56.344 56.100 0.037 0.000 1.097 142 R CB -0.093 30.232 30.300 0.042 0.000 1.343 142 R HN 0.234 nan 8.270 nan 0.000 0.575 143 G N 0.777 109.595 108.800 0.031 0.000 2.257 143 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 143 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 143 G C -0.108 174.811 174.900 0.032 0.000 0.984 143 G CA 0.481 45.598 45.100 0.029 0.000 0.626 143 G HN 0.572 nan 8.290 nan 0.000 0.540 144 E N -0.121 120.103 120.200 0.039 0.000 2.413 144 E HA 0.371 4.721 4.350 0.000 0.000 0.263 144 E C 0.098 176.721 176.600 0.039 0.000 1.015 144 E CA -0.531 55.895 56.400 0.043 0.000 0.916 144 E CB 1.033 30.767 29.700 0.056 0.000 0.947 144 E HN 0.205 nan 8.360 nan 0.000 0.440 145 L N 4.819 126.064 121.223 0.036 0.000 2.295 145 L HA 0.008 4.348 4.340 0.000 0.000 0.288 145 L C 0.646 177.537 176.870 0.036 0.000 1.079 145 L CA 0.213 55.072 54.840 0.031 0.000 0.830 145 L CB 1.014 43.089 42.059 0.026 0.000 1.200 145 L HN 0.568 nan 8.230 nan 0.000 0.438 146 V N 3.523 123.457 119.914 0.034 0.000 2.825 146 V HA 0.282 4.402 4.120 0.000 0.000 0.246 146 V C 0.415 176.540 176.094 0.051 0.000 1.068 146 V CA 0.481 62.806 62.300 0.042 0.000 1.088 146 V CB -0.156 31.683 31.823 0.027 0.000 0.733 146 V HN 0.579 nan 8.190 nan 0.000 0.468 147 L N -0.648 120.591 121.223 0.027 0.000 2.506 147 L HA 0.768 5.108 4.340 0.000 0.000 0.257 147 L C -1.013 175.840 176.870 -0.029 0.000 0.964 147 L CA -0.006 54.831 54.840 -0.005 0.000 0.836 147 L CB 2.329 44.401 42.059 0.021 0.000 1.384 147 L HN 0.118 nan 8.230 nan 0.000 0.410 148 T N 2.559 117.069 114.554 -0.074 0.000 2.912 148 T HA 0.924 5.274 4.350 0.000 0.000 0.299 148 T C -1.395 173.268 174.700 -0.062 0.000 1.052 148 T CA 0.188 62.263 62.100 -0.041 0.000 0.996 148 T CB 1.644 70.496 68.868 -0.027 0.000 1.070 148 T HN 1.023 nan 8.240 nan 0.000 0.465 149 A N 2.879 125.704 122.820 0.008 0.000 2.610 149 A HA 0.814 5.134 4.320 0.000 0.000 0.291 149 A C -2.315 175.343 177.584 0.124 0.000 1.086 149 A CA -0.610 51.451 52.037 0.041 0.000 0.677 149 A CB 1.524 20.552 19.000 0.046 0.000 1.278 149 A HN 0.697 nan 8.150 nan 0.000 0.414 150 L N 1.755 123.059 121.223 0.135 0.000 2.372 150 L HA 0.735 5.075 4.340 0.000 0.000 0.274 150 L C -1.034 175.983 176.870 0.245 0.000 0.988 150 L CA -0.295 54.624 54.840 0.133 0.000 0.833 150 L CB 1.163 43.260 42.059 0.063 0.000 1.236 150 L HN 0.772 nan 8.230 nan 0.000 0.410 151 Y N 1.477 121.881 120.300 0.175 0.000 2.581 151 Y HA 0.912 5.462 4.550 0.000 0.000 0.345 151 Y C -0.657 175.431 175.900 0.314 0.000 1.036 151 Y CA -1.148 57.108 58.100 0.261 0.000 1.042 151 Y CB 1.872 40.529 38.460 0.328 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.283 117.262 115.700 0.465 0.000 2.549 152 S HA 0.964 5.434 4.470 0.000 0.000 0.280 152 S C -1.130 173.736 174.600 0.444 0.000 1.109 152 S CA -0.448 57.946 58.200 0.322 0.000 0.905 152 S CB 1.659 64.965 63.200 0.177 0.000 1.081 152 S HN 1.460 nan 8.310 nan 0.000 0.477 153 A N 1.885 124.885 122.820 0.299 0.000 2.374 153 A HA 0.790 5.110 4.320 0.000 0.000 0.317 153 A C -0.983 176.636 177.584 0.059 0.000 1.094 153 A CA -0.868 51.313 52.037 0.239 0.000 0.765 153 A CB 1.311 20.418 19.000 0.178 0.000 1.268 153 A HN 1.077 nan 8.150 nan 0.000 0.438 154 L N 3.781 125.011 121.223 0.010 0.000 2.255 154 L HA 0.669 5.009 4.340 0.000 0.000 0.289 154 L C -0.613 176.209 176.870 -0.080 0.000 1.046 154 L CA -0.618 54.110 54.840 -0.186 0.000 0.816 154 L CB 0.213 42.115 42.059 -0.262 0.000 1.197 154 L HN 0.695 nan 8.230 nan 0.000 0.427 155 I N 1.623 122.154 120.570 -0.065 0.000 2.530 155 I HA 0.544 4.714 4.170 0.000 0.000 0.297 155 I C -0.271 175.865 176.117 0.032 0.000 1.011 155 I CA -1.089 60.222 61.300 0.017 0.000 1.107 155 I CB 1.687 39.744 38.000 0.094 0.000 1.285 155 I HN 0.605 nan 8.210 nan 0.000 0.436 156 R N 4.209 124.751 120.500 0.069 0.000 2.623 156 R HA 0.214 4.554 4.340 0.000 0.000 0.271 156 R C -0.531 175.949 176.300 0.300 0.000 1.043 156 R CA 0.235 56.425 56.100 0.149 0.000 1.083 156 R CB 0.637 31.040 30.300 0.172 0.000 0.974 156 R HN 0.664 nan 8.270 nan 0.000 0.436 157 K N 1.743 122.294 120.400 0.252 0.000 2.098 157 K HA 0.170 4.490 4.320 0.000 0.000 0.261 157 K C -0.469 176.204 176.600 0.122 0.000 0.987 157 K CA -0.587 55.853 56.287 0.255 0.000 0.916 157 K CB 1.423 34.018 32.500 0.158 0.000 1.039 157 K HN 0.594 nan 8.250 nan 0.000 0.455 158 T N 4.769 119.254 114.554 -0.115 0.000 2.822 158 T HA 0.040 4.390 4.350 0.000 0.000 0.288 158 T C -1.633 172.878 174.700 -0.315 0.000 0.991 158 T CA -0.687 61.034 62.100 -0.631 0.000 1.176 158 T CB -0.156 68.446 68.868 -0.442 0.000 0.951 158 T HN 0.463 nan 8.240 nan 0.000 0.526 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 159 P CB 0.000 31.677 31.700 -0.039 0.000 0.726