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 2z4l_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 2.070 122.509 120.400 0.065 0.000 2.370 2 K HA 0.231 4.551 4.320 0.000 0.000 0.315 2 K C -0.910 175.757 176.600 0.111 0.000 1.589 2 K CA 0.023 56.353 56.287 0.073 0.000 0.963 2 K CB -0.360 32.166 32.500 0.044 0.000 1.424 2 K HN 0.470 nan 8.250 nan 0.000 0.467 3 T N -0.145 114.513 114.554 0.173 0.000 2.898 3 T HA -0.042 4.308 4.350 0.000 0.000 0.331 3 T C 0.635 175.492 174.700 0.261 0.000 1.085 3 T CA -0.385 61.898 62.100 0.305 0.000 1.129 3 T CB 0.311 69.432 68.868 0.422 0.000 1.054 3 T HN 0.363 nan 8.240 nan 0.000 0.540 4 F N 1.107 121.096 119.950 0.065 0.000 2.711 4 F HA 0.181 4.708 4.527 0.000 0.000 0.299 4 F C 1.125 176.429 175.800 -0.827 0.000 1.110 4 F CA 1.489 59.264 58.000 -0.374 0.000 1.307 4 F CB 0.250 39.031 39.000 -0.365 0.000 1.028 4 F HN 0.896 nan 8.300 nan 0.000 0.643 5 T N 3.406 116.759 114.554 -2.001 0.000 4.158 5 T HA 0.464 4.814 4.350 0.000 0.000 0.284 5 T C -0.738 173.114 174.700 -1.412 0.000 0.649 5 T CA -0.242 61.038 62.100 -1.368 0.000 0.927 5 T CB -0.921 67.622 68.868 -0.541 0.000 1.172 5 T HN 1.130 nan 8.240 nan 0.000 0.479 6 A N 4.505 126.492 122.820 -1.390 0.000 2.613 6 A HA 0.473 4.793 4.320 0.000 0.000 0.230 6 A C 0.250 177.675 177.584 -0.264 0.000 1.051 6 A CA 0.356 52.083 52.037 -0.517 0.000 0.754 6 A CB 0.235 19.191 19.000 -0.075 0.000 0.979 6 A HN 0.673 nan 8.150 nan 0.000 0.510 7 K N 2.524 122.867 120.400 -0.095 0.000 2.307 7 K HA 0.346 4.666 4.320 0.000 0.000 0.263 7 K C -2.582 174.020 176.600 0.004 0.000 0.973 7 K CA -2.099 54.161 56.287 -0.044 0.000 0.846 7 K CB 1.297 33.782 32.500 -0.025 0.000 1.100 7 K HN 0.232 nan 8.250 nan 0.000 0.438 8 P HA -0.183 nan 4.420 nan 0.000 0.222 8 P C 0.015 177.338 177.300 0.038 0.000 1.142 8 P CA 1.322 64.438 63.100 0.027 0.000 0.788 8 P CB 0.350 32.066 31.700 0.027 0.000 0.767 9 E N -2.208 118.012 120.200 0.032 0.000 2.474 9 E HA 0.027 4.377 4.350 0.000 0.000 0.195 9 E C 0.814 177.442 176.600 0.046 0.000 1.039 9 E CA 0.537 56.960 56.400 0.038 0.000 0.881 9 E CB -0.717 28.999 29.700 0.027 0.000 0.970 9 E HN 0.233 nan 8.360 nan 0.000 0.486 10 T N -2.138 112.447 114.554 0.053 0.000 3.487 10 T HA 0.351 4.701 4.350 0.000 0.000 0.287 10 T C -0.007 174.742 174.700 0.082 0.000 1.004 10 T CA -0.538 61.602 62.100 0.066 0.000 0.977 10 T CB -0.431 68.481 68.868 0.072 0.000 1.180 10 T HN -0.121 nan 8.240 nan 0.000 0.490 11 V N 3.222 123.185 119.914 0.082 0.000 2.607 11 V HA 0.342 4.462 4.120 0.000 0.000 0.289 11 V C 1.632 177.792 176.094 0.111 0.000 1.053 11 V CA -0.872 61.483 62.300 0.092 0.000 0.996 11 V CB 1.389 33.261 31.823 0.082 0.000 0.995 11 V HN 0.482 nan 8.190 nan 0.000 0.476 12 K N 3.739 124.209 120.400 0.115 0.000 2.044 12 K HA 0.029 4.349 4.320 0.000 0.000 0.204 12 K C 1.066 177.780 176.600 0.189 0.000 1.049 12 K CA 0.402 56.770 56.287 0.134 0.000 0.945 12 K CB -0.021 32.554 32.500 0.125 0.000 0.724 12 K HN 0.580 nan 8.250 nan 0.000 0.440 13 R N 0.461 121.076 120.500 0.192 0.000 1.478 13 R HA -0.179 4.161 4.340 0.000 0.000 0.042 13 R C -0.666 175.834 176.300 0.334 0.000 0.955 13 R CA 1.997 58.255 56.100 0.262 0.000 1.937 13 R CB -2.397 28.174 30.300 0.452 0.000 0.236 13 R HN 0.594 nan 8.270 nan 0.000 0.725 14 D N -1.777 118.853 120.400 0.383 0.000 10.657 14 D HA -0.167 4.473 4.640 0.000 0.000 0.325 14 D C -0.775 175.797 176.300 0.453 0.000 3.084 14 D CA 1.598 55.822 54.000 0.372 0.000 2.723 14 D CB -0.507 40.512 40.800 0.365 0.000 1.185 14 D HN 0.268 nan 8.370 nan 0.000 0.923 15 W N 1.649 122.993 121.300 0.073 0.000 2.551 15 W HA 0.617 5.277 4.660 0.000 0.000 0.330 15 W C 0.144 176.603 176.519 -0.100 0.000 1.063 15 W CA -0.198 57.221 57.345 0.122 0.000 1.222 15 W CB 0.865 30.333 29.460 0.014 0.000 1.349 15 W HN 0.264 nan 8.180 nan 0.000 0.536 16 Y N 0.293 120.724 120.300 0.219 0.000 2.669 16 Y HA 0.743 5.293 4.550 0.000 0.000 0.335 16 Y C -0.624 175.330 175.900 0.092 0.000 1.116 16 Y CA -1.765 56.408 58.100 0.122 0.000 1.081 16 Y CB 1.355 39.840 38.460 0.042 0.000 1.297 16 Y HN -0.052 nan 8.280 nan 0.000 0.484 17 V N 1.695 121.729 119.914 0.200 0.000 2.655 17 V HA 0.612 4.732 4.120 0.000 0.000 0.301 17 V C -1.298 174.818 176.094 0.037 0.000 1.082 17 V CA -0.651 61.678 62.300 0.048 0.000 0.899 17 V CB 1.805 33.599 31.823 -0.049 0.000 1.014 17 V HN 0.569 nan 8.190 nan 0.000 0.429 18 V N 3.433 123.353 119.914 0.010 0.000 3.130 18 V HA 0.788 4.908 4.120 0.000 0.000 0.310 18 V C -1.817 174.277 176.094 0.001 0.000 1.158 18 V CA -0.418 61.889 62.300 0.011 0.000 1.029 18 V CB 2.662 34.493 31.823 0.014 0.000 1.057 18 V HN 0.990 nan 8.190 nan 0.000 0.436 19 D N 3.603 124.009 120.400 0.009 0.000 2.473 19 D HA 0.545 5.185 4.640 0.000 0.000 0.253 19 D C -0.171 176.145 176.300 0.026 0.000 1.233 19 D CA -0.012 53.998 54.000 0.017 0.000 0.908 19 D CB 1.680 42.488 40.800 0.014 0.000 1.170 19 D HN 0.822 nan 8.370 nan 0.000 0.558 20 A N 3.671 126.512 122.820 0.035 0.000 3.037 20 A HA 0.368 4.688 4.320 0.000 0.000 0.272 20 A C 1.000 178.614 177.584 0.049 0.000 1.723 20 A CA -0.121 51.941 52.037 0.042 0.000 1.413 20 A CB -0.354 18.677 19.000 0.051 0.000 1.112 20 A HN 0.598 nan 8.150 nan 0.000 0.606 21 T N 0.611 115.188 114.554 0.040 0.000 3.246 21 T HA 0.101 4.451 4.350 0.000 0.000 0.231 21 T C 2.030 176.752 174.700 0.036 0.000 0.986 21 T CA 1.069 63.194 62.100 0.041 0.000 1.340 21 T CB -0.378 68.510 68.868 0.033 0.000 1.063 21 T HN 0.563 nan 8.240 nan 0.000 0.427 22 G N 2.426 111.242 108.800 0.026 0.000 2.776 22 G HA2 -0.011 3.949 3.960 0.000 0.000 0.209 22 G HA3 -0.011 3.949 3.960 0.000 0.000 0.209 22 G C 0.453 175.363 174.900 0.017 0.000 1.145 22 G CA 0.111 45.223 45.100 0.019 0.000 0.791 22 G HN 0.203 nan 8.290 nan 0.000 0.530 23 K N 1.076 121.491 120.400 0.024 0.000 2.382 23 K HA 0.096 4.416 4.320 0.000 0.000 0.275 23 K C 1.562 178.177 176.600 0.025 0.000 1.009 23 K CA 0.202 56.503 56.287 0.023 0.000 0.970 23 K CB 0.870 33.387 32.500 0.029 0.000 0.934 23 K HN 0.178 nan 8.250 nan 0.000 0.479 24 T N -0.022 114.541 114.554 0.015 0.000 3.160 24 T HA 0.004 4.354 4.350 0.000 0.000 0.257 24 T C 0.964 175.677 174.700 0.021 0.000 1.147 24 T CA -0.479 61.625 62.100 0.006 0.000 1.064 24 T CB -0.322 68.543 68.868 -0.005 0.000 0.949 24 T HN 0.517 nan 8.240 nan 0.000 0.526 25 L N -0.325 120.926 121.223 0.047 0.000 0.585 25 L HA -0.205 4.135 4.340 0.000 0.000 0.356 25 L C 1.101 178.007 176.870 0.061 0.000 0.973 25 L CA 1.607 56.494 54.840 0.077 0.000 1.223 25 L CB -1.418 40.718 42.059 0.129 0.000 0.012 25 L HN 0.867 nan 8.230 nan 0.000 0.091 26 G N 3.087 111.932 108.800 0.074 0.000 4.861 26 G HA2 -0.456 3.504 3.960 0.000 0.000 0.226 26 G HA3 -0.456 3.504 3.960 0.000 0.000 0.226 26 G C 1.097 176.020 174.900 0.039 0.000 1.350 26 G CA 1.054 46.189 45.100 0.059 0.000 1.018 26 G HN 0.953 nan 8.290 nan 0.000 0.712 27 R N 0.818 121.334 120.500 0.027 0.000 2.303 27 R HA 0.084 4.424 4.340 0.000 0.000 0.225 27 R C 2.665 178.975 176.300 0.017 0.000 1.114 27 R CA 1.567 57.677 56.100 0.017 0.000 1.007 27 R CB -0.264 30.042 30.300 0.010 0.000 0.861 27 R HN 0.664 nan 8.270 nan 0.000 0.471 28 L N -1.902 119.336 121.223 0.025 0.000 2.357 28 L HA 0.311 4.651 4.340 0.000 0.000 0.211 28 L C 2.200 179.083 176.870 0.023 0.000 1.075 28 L CA 0.958 55.810 54.840 0.021 0.000 0.830 28 L CB -0.140 41.936 42.059 0.028 0.000 0.996 28 L HN -0.051 nan 8.230 nan 0.000 0.467 29 A N 0.213 123.055 122.820 0.037 0.000 1.908 29 A HA -0.224 4.096 4.320 0.000 0.000 0.218 29 A C 2.402 180.004 177.584 0.029 0.000 1.181 29 A CA 2.455 54.517 52.037 0.042 0.000 0.627 29 A CB -1.445 17.591 19.000 0.060 0.000 0.818 29 A HN 0.625 nan 8.150 nan 0.000 0.445 30 T N -0.873 113.696 114.554 0.025 0.000 2.555 30 T HA -0.269 4.081 4.350 0.000 0.000 0.264 30 T C 1.846 176.553 174.700 0.011 0.000 1.083 30 T CA 2.331 64.442 62.100 0.018 0.000 1.179 30 T CB -0.448 68.429 68.868 0.015 0.000 0.863 30 T HN 0.454 nan 8.240 nan 0.000 0.412 31 E N 0.742 120.945 120.200 0.005 0.000 2.086 31 E HA -0.121 4.229 4.350 0.000 0.000 0.200 31 E C 2.247 178.840 176.600 -0.012 0.000 1.012 31 E CA 1.624 58.021 56.400 -0.006 0.000 0.812 31 E CB -0.910 28.779 29.700 -0.019 0.000 0.743 31 E HN 0.681 nan 8.360 nan 0.000 0.453 32 L N -0.262 120.953 121.223 -0.012 0.000 1.956 32 L HA -0.300 4.040 4.340 0.000 0.000 0.216 32 L C 2.512 179.371 176.870 -0.017 0.000 1.073 32 L CA 1.688 56.515 54.840 -0.022 0.000 0.762 32 L CB -0.785 41.271 42.059 -0.004 0.000 0.889 32 L HN 0.279 nan 8.230 nan 0.000 0.433 33 A N -0.328 122.493 122.820 0.002 0.000 1.869 33 A HA -0.288 4.032 4.320 0.000 0.000 0.218 33 A C 2.313 179.892 177.584 -0.008 0.000 1.203 33 A CA 2.063 54.102 52.037 0.003 0.000 0.638 33 A CB -0.713 18.296 19.000 0.014 0.000 0.831 33 A HN 0.341 nan 8.150 nan 0.000 0.450 34 R N -0.955 119.549 120.500 0.007 0.000 2.159 34 R HA -0.252 4.088 4.340 0.000 0.000 0.249 34 R C 2.283 178.602 176.300 0.032 0.000 1.136 34 R CA 2.273 58.388 56.100 0.024 0.000 0.951 34 R CB -0.675 29.664 30.300 0.066 0.000 0.876 34 R HN 0.502 nan 8.270 nan 0.000 0.440 35 R N 0.392 120.938 120.500 0.078 0.000 2.082 35 R HA -0.052 4.288 4.340 0.000 0.000 0.234 35 R C 2.332 178.601 176.300 -0.053 0.000 1.136 35 R CA 1.064 57.224 56.100 0.100 0.000 0.935 35 R CB -0.777 29.503 30.300 -0.032 0.000 0.842 35 R HN 0.118 nan 8.270 nan 0.000 0.430 36 L N 0.395 121.567 121.223 -0.084 0.000 2.129 36 L HA -0.194 4.146 4.340 0.000 0.000 0.212 36 L C 2.192 178.989 176.870 -0.122 0.000 1.087 36 L CA 1.823 56.587 54.840 -0.126 0.000 0.757 36 L CB -0.827 41.179 42.059 -0.089 0.000 0.896 36 L HN 0.274 nan 8.230 nan 0.000 0.434 37 R N -0.662 119.777 120.500 -0.102 0.000 2.280 37 R HA 0.080 4.420 4.340 0.000 0.000 0.195 37 R C 1.332 177.534 176.300 -0.164 0.000 0.935 37 R CA 0.725 56.762 56.100 -0.105 0.000 1.033 37 R CB 0.162 30.420 30.300 -0.071 0.000 0.964 37 R HN 0.376 nan 8.270 nan 0.000 0.489 38 G N 1.839 110.483 108.800 -0.260 0.000 2.168 38 G HA2 -0.402 3.558 3.960 0.000 0.000 0.257 38 G HA3 -0.402 3.558 3.960 0.000 0.000 0.257 38 G C 0.671 175.268 174.900 -0.505 0.000 0.997 38 G CA 0.862 45.656 45.100 -0.510 0.000 0.708 38 G HN 0.420 nan 8.290 nan 0.000 0.520 39 K N 0.536 120.757 120.400 -0.298 0.000 2.160 39 K HA -0.212 4.108 4.320 0.000 0.000 0.206 39 K C 2.193 178.712 176.600 -0.136 0.000 1.047 39 K CA 2.547 58.740 56.287 -0.157 0.000 0.930 39 K CB -0.360 32.099 32.500 -0.069 0.000 0.720 39 K HN 0.870 nan 8.250 nan 0.000 0.450 40 H N -1.185 117.869 119.070 -0.026 0.000 2.357 40 H HA 0.097 4.653 4.556 0.000 0.000 0.301 40 H C 0.979 176.302 175.328 -0.008 0.000 1.082 40 H CA 1.009 57.043 56.048 -0.023 0.000 1.342 40 H CB -0.309 29.427 29.762 -0.043 0.000 1.389 40 H HN 0.050 nan 8.280 nan 0.000 0.511 41 K N 0.320 120.668 120.400 -0.086 0.000 2.943 41 K HA 0.324 4.644 4.320 0.000 0.000 0.332 41 K C 0.751 177.361 176.600 0.017 0.000 1.060 41 K CA 0.286 56.607 56.287 0.057 0.000 1.052 41 K CB -0.087 32.405 32.500 -0.014 0.000 1.033 41 K HN 0.340 nan 8.250 nan 0.000 0.440 42 A N 1.590 124.425 122.820 0.025 0.000 3.282 42 A HA 0.028 4.348 4.320 0.000 0.000 0.287 42 A C 0.889 178.534 177.584 0.101 0.000 1.366 42 A CA -0.189 51.878 52.037 0.050 0.000 1.069 42 A CB -0.305 18.702 19.000 0.012 0.000 1.109 42 A HN 0.650 nan 8.150 nan 0.000 0.638 43 E N 0.317 120.540 120.200 0.039 0.000 2.444 43 E HA -0.242 4.108 4.350 0.000 0.000 0.205 43 E C -0.020 176.661 176.600 0.136 0.000 1.054 43 E CA 0.329 56.748 56.400 0.031 0.000 0.873 43 E CB -0.287 29.383 29.700 -0.050 0.000 0.793 43 E HN 0.760 nan 8.360 nan 0.000 0.549 44 Y N 0.927 121.261 120.300 0.056 0.000 2.736 44 Y HA -0.164 4.386 4.550 0.000 0.000 0.403 44 Y C -0.158 175.751 175.900 0.014 0.000 1.421 44 Y CA 1.137 59.291 58.100 0.090 0.000 1.925 44 Y CB -0.381 38.227 38.460 0.247 0.000 1.356 44 Y HN -0.023 nan 8.280 nan 0.000 0.442 45 T N 5.269 119.900 114.554 0.129 0.000 4.511 45 T HA 0.053 4.403 4.350 0.000 0.000 0.147 45 T C -2.153 172.304 174.700 -0.404 0.000 0.510 45 T CA -0.420 61.476 62.100 -0.341 0.000 0.788 45 T CB -0.480 68.191 68.868 -0.327 0.000 1.139 45 T HN 0.385 nan 8.240 nan 0.000 0.444 46 P HA -0.111 nan 4.420 nan 0.000 0.221 46 P C 0.593 177.829 177.300 -0.107 0.000 1.141 46 P CA 1.403 64.427 63.100 -0.127 0.000 0.794 46 P CB -0.262 31.420 31.700 -0.030 0.000 0.764 47 H N -3.693 115.381 119.070 0.007 0.000 2.507 47 H HA 0.482 5.038 4.556 0.000 0.000 0.294 47 H C -0.297 175.020 175.328 -0.019 0.000 1.064 47 H CA -0.720 55.323 56.048 -0.008 0.000 1.138 47 H CB -0.480 29.274 29.762 -0.013 0.000 1.515 47 H HN -0.169 nan 8.280 nan 0.000 0.547 48 V N 0.628 120.502 119.914 -0.067 0.000 2.851 48 V HA 0.074 4.194 4.120 0.000 0.000 0.307 48 V C -0.856 175.210 176.094 -0.047 0.000 1.129 48 V CA -1.173 61.112 62.300 -0.025 0.000 0.932 48 V CB 2.374 34.171 31.823 -0.042 0.000 1.024 48 V HN 0.340 nan 8.190 nan 0.000 0.426 49 D N 3.105 123.487 120.400 -0.029 0.000 2.398 49 D HA 0.160 4.800 4.640 0.000 0.000 0.250 49 D C 0.790 177.056 176.300 -0.056 0.000 1.287 49 D CA 0.191 54.159 54.000 -0.053 0.000 0.992 49 D CB 0.656 41.421 40.800 -0.058 0.000 1.071 49 D HN 0.705 nan 8.370 nan 0.000 0.514 50 T N 1.153 115.667 114.554 -0.066 0.000 3.255 50 T HA 0.581 4.931 4.350 0.000 0.000 0.243 50 T C 0.546 175.189 174.700 -0.095 0.000 1.057 50 T CA -0.761 61.309 62.100 -0.050 0.000 1.121 50 T CB 0.455 69.307 68.868 -0.026 0.000 1.104 50 T HN 0.218 nan 8.240 nan 0.000 0.571 51 G N 0.130 108.857 108.800 -0.122 0.000 2.568 51 G HA2 0.602 4.562 3.960 0.000 0.000 0.313 51 G HA3 0.602 4.562 3.960 0.000 0.000 0.313 51 G C -1.083 173.748 174.900 -0.114 0.000 1.227 51 G CA -0.819 44.193 45.100 -0.147 0.000 0.979 51 G HN 0.294 nan 8.290 nan 0.000 0.486 52 D N -0.923 119.448 120.400 -0.047 0.000 2.357 52 D HA 0.106 4.746 4.640 0.000 0.000 0.242 52 D C -0.420 175.771 176.300 -0.182 0.000 1.153 52 D CA 0.280 54.285 54.000 0.007 0.000 0.918 52 D CB 0.932 41.689 40.800 -0.072 0.000 1.181 52 D HN 0.268 nan 8.370 nan 0.000 0.435 53 Y N 0.724 120.889 120.300 -0.225 0.000 2.955 53 Y HA 0.170 4.720 4.550 0.000 0.000 0.386 53 Y C 0.474 176.061 175.900 -0.521 0.000 1.069 53 Y CA -0.664 57.046 58.100 -0.650 0.000 1.764 53 Y CB -0.353 37.151 38.460 -1.594 0.000 1.646 53 Y HN 0.245 nan 8.280 nan 0.000 0.486 54 I N 2.494 122.973 120.570 -0.152 0.000 2.775 54 I HA 0.044 4.214 4.170 0.000 0.000 0.290 54 I C 0.003 176.069 176.117 -0.085 0.000 1.203 54 I CA -0.109 61.151 61.300 -0.067 0.000 1.433 54 I CB -0.015 37.915 38.000 -0.116 0.000 1.354 54 I HN 0.289 nan 8.210 nan 0.000 0.579 55 I N 6.592 127.164 120.570 0.004 0.000 2.512 55 I HA 0.543 4.713 4.170 0.000 0.000 0.287 55 I C -0.596 175.544 176.117 0.038 0.000 1.069 55 I CA -0.957 60.367 61.300 0.041 0.000 1.056 55 I CB 1.481 39.570 38.000 0.148 0.000 1.229 55 I HN 0.280 nan 8.210 nan 0.000 0.429 56 V N 5.324 125.268 119.914 0.050 0.000 3.319 56 V HA 0.179 4.299 4.120 0.000 0.000 0.303 56 V C 0.601 176.732 176.094 0.062 0.000 1.094 56 V CA -0.099 62.229 62.300 0.047 0.000 1.106 56 V CB 1.498 33.353 31.823 0.053 0.000 1.099 56 V HN 0.805 nan 8.190 nan 0.000 0.476 57 L N 0.834 122.083 121.223 0.044 0.000 3.468 57 L HA 0.368 4.708 4.340 0.000 0.000 0.181 57 L C 1.688 178.606 176.870 0.081 0.000 1.344 57 L CA 0.934 55.798 54.840 0.039 0.000 1.236 57 L CB -0.561 41.493 42.059 -0.008 0.000 1.635 57 L HN 0.653 nan 8.230 nan 0.000 0.759 58 N N 0.488 119.223 118.700 0.059 0.000 2.006 58 N HA -0.049 4.691 4.740 0.000 0.000 0.196 58 N C 1.375 176.927 175.510 0.070 0.000 1.070 58 N CA 2.277 55.366 53.050 0.064 0.000 0.859 58 N CB -0.503 38.015 38.487 0.052 0.000 1.060 58 N HN 0.591 nan 8.380 nan 0.000 0.424 59 A N 0.077 122.938 122.820 0.067 0.000 2.070 59 A HA -0.306 4.014 4.320 0.000 0.000 0.231 59 A C 1.222 178.852 177.584 0.076 0.000 0.501 59 A CA 2.056 54.137 52.037 0.073 0.000 1.119 59 A CB -2.595 16.443 19.000 0.063 0.000 1.430 59 A HN 0.668 nan 8.150 nan 0.000 0.706 60 D N -0.138 120.298 120.400 0.061 0.000 2.390 60 D HA 0.004 4.644 4.640 0.000 0.000 0.235 60 D C 0.880 177.228 176.300 0.079 0.000 1.040 60 D CA 1.332 55.366 54.000 0.056 0.000 0.923 60 D CB -0.205 40.619 40.800 0.040 0.000 0.886 60 D HN 0.726 nan 8.370 nan 0.000 0.532 61 K N 0.154 120.606 120.400 0.087 0.000 2.589 61 K HA 0.148 4.468 4.320 0.000 0.000 0.198 61 K C -0.334 176.321 176.600 0.092 0.000 1.114 61 K CA -0.321 56.016 56.287 0.084 0.000 1.070 61 K CB 2.147 34.682 32.500 0.059 0.000 0.860 61 K HN -0.053 nan 8.250 nan 0.000 0.536 62 V N 1.511 121.500 119.914 0.125 0.000 2.686 62 V HA 0.413 4.533 4.120 0.000 0.000 0.295 62 V C 0.420 176.587 176.094 0.122 0.000 1.055 62 V CA -0.134 62.240 62.300 0.124 0.000 1.050 62 V CB 0.899 32.814 31.823 0.153 0.000 0.984 62 V HN 0.391 nan 8.190 nan 0.000 0.482 63 A N 4.875 127.728 122.820 0.054 0.000 2.281 63 A HA 0.473 4.793 4.320 0.000 0.000 0.271 63 A C 0.865 178.401 177.584 -0.080 0.000 1.196 63 A CA 0.720 52.749 52.037 -0.013 0.000 0.807 63 A CB 0.766 19.754 19.000 -0.020 0.000 1.138 63 A HN 1.558 nan 8.150 nan 0.000 0.506 64 V N -2.610 117.193 119.914 -0.186 0.000 3.113 64 V HA 0.258 4.378 4.120 0.000 0.000 0.252 64 V C 0.496 176.461 176.094 -0.215 0.000 1.681 64 V CA 1.555 63.666 62.300 -0.315 0.000 1.042 64 V CB -0.612 30.717 31.823 -0.823 0.000 0.922 64 V HN 1.743 nan 8.190 nan 0.000 0.407 65 T N -0.154 114.300 114.554 -0.166 0.000 0.541 65 T HA 0.215 4.565 4.350 0.000 0.000 0.774 65 T C 0.620 175.246 174.700 -0.123 0.000 0.992 65 T CA 0.932 62.964 62.100 -0.113 0.000 4.077 65 T CB -1.162 67.659 68.868 -0.080 0.000 2.303 65 T HN 2.426 nan 8.240 nan 0.000 0.398 66 G N 2.789 111.537 108.800 -0.086 0.000 2.581 66 G HA2 -0.318 3.642 3.960 0.000 0.000 0.289 66 G HA3 -0.318 3.642 3.960 0.000 0.000 0.289 66 G C 0.512 175.358 174.900 -0.090 0.000 1.303 66 G CA 0.737 45.791 45.100 -0.077 0.000 0.931 66 G HN 1.045 nan 8.290 nan 0.000 0.555 67 N N 0.623 119.276 118.700 -0.078 0.000 2.322 67 N HA 0.029 4.769 4.740 0.000 0.000 0.194 67 N C 2.030 177.480 175.510 -0.099 0.000 1.126 67 N CA 0.694 53.699 53.050 -0.074 0.000 0.845 67 N CB 0.138 38.597 38.487 -0.047 0.000 0.976 67 N HN 0.610 nan 8.380 nan 0.000 0.475 68 K N 0.895 121.212 120.400 -0.139 0.000 2.107 68 K HA -0.219 4.101 4.320 0.000 0.000 0.211 68 K C 1.879 178.353 176.600 -0.210 0.000 1.049 68 K CA 1.231 57.409 56.287 -0.182 0.000 0.927 68 K CB -0.026 32.321 32.500 -0.255 0.000 0.714 68 K HN -0.020 nan 8.250 nan 0.000 0.452 69 R N 0.611 120.943 120.500 -0.279 0.000 2.134 69 R HA -0.154 4.186 4.340 0.000 0.000 0.248 69 R C 1.924 178.228 176.300 0.007 0.000 1.143 69 R CA 2.363 58.337 56.100 -0.211 0.000 0.957 69 R CB -0.472 29.743 30.300 -0.141 0.000 0.867 69 R HN 0.479 nan 8.270 nan 0.000 0.441 70 T N -4.779 109.767 114.554 -0.014 0.000 3.084 70 T HA 0.253 4.603 4.350 0.000 0.000 0.270 70 T C -0.234 174.468 174.700 0.003 0.000 1.008 70 T CA -0.173 61.938 62.100 0.019 0.000 0.900 70 T CB 0.441 69.316 68.868 0.011 0.000 1.084 70 T HN 0.008 nan 8.240 nan 0.000 0.538 71 D N 0.493 120.880 120.400 -0.021 0.000 2.740 71 D HA 0.314 4.954 4.640 0.000 0.000 0.301 71 D C 0.664 176.931 176.300 -0.055 0.000 1.408 71 D CA -0.376 53.606 54.000 -0.030 0.000 0.808 71 D CB 0.637 41.417 40.800 -0.034 0.000 1.128 71 D HN 0.018 nan 8.370 nan 0.000 0.465 72 K N 0.060 120.425 120.400 -0.059 0.000 2.952 72 K HA 0.439 4.759 4.320 0.000 0.000 0.323 72 K C 1.085 177.561 176.600 -0.207 0.000 1.003 72 K CA 0.015 56.217 56.287 -0.141 0.000 1.156 72 K CB 0.421 32.848 32.500 -0.121 0.000 1.339 72 K HN -0.007 nan 8.250 nan 0.000 0.516 73 V N -4.372 115.315 119.914 -0.380 0.000 5.538 73 V HA 0.257 4.377 4.120 0.000 0.000 0.108 73 V C -0.384 175.402 176.094 -0.513 0.000 1.027 73 V CA -0.475 61.508 62.300 -0.530 0.000 1.178 73 V CB -0.570 30.943 31.823 -0.516 0.000 1.799 73 V HN 0.723 nan 8.190 nan 0.000 0.592 74 Y N 0.703 120.780 120.300 -0.371 0.000 2.953 74 Y HA -0.176 4.374 4.550 0.000 0.000 0.113 74 Y C -0.548 175.229 175.900 -0.205 0.000 1.985 74 Y CA -0.284 57.691 58.100 -0.207 0.000 0.995 74 Y CB -1.681 36.698 38.460 -0.136 0.000 1.624 74 Y HN 0.541 nan 8.280 nan 0.000 0.335 75 Y N 2.112 122.555 120.300 0.239 0.000 2.403 75 Y HA 0.681 5.231 4.550 0.000 0.000 0.323 75 Y C 0.717 176.765 175.900 0.247 0.000 1.226 75 Y CA -0.596 57.620 58.100 0.193 0.000 1.235 75 Y CB 1.237 39.770 38.460 0.122 0.000 1.248 75 Y HN 0.406 nan 8.280 nan 0.000 0.489 76 H N 0.279 119.506 119.070 0.261 0.000 3.120 76 H HA 0.175 4.731 4.556 0.000 0.000 0.314 76 H C -2.155 173.269 175.328 0.160 0.000 1.151 76 H CA -0.691 55.457 56.048 0.167 0.000 1.404 76 H CB 0.665 30.483 29.762 0.093 0.000 2.031 76 H HN 0.853 nan 8.280 nan 0.000 0.513 77 H N 2.623 121.588 119.070 -0.175 0.000 2.483 77 H HA 0.164 4.720 4.556 0.000 0.000 0.338 77 H C 0.743 175.970 175.328 -0.168 0.000 1.152 77 H CA 0.684 56.606 56.048 -0.210 0.000 1.264 77 H CB 2.139 31.863 29.762 -0.064 0.000 1.510 77 H HN 0.850 nan 8.280 nan 0.000 0.530 78 T N -0.069 114.223 114.554 -0.436 0.000 3.067 78 T HA 0.144 4.494 4.350 0.000 0.000 0.257 78 T C 1.316 176.118 174.700 0.169 0.000 1.105 78 T CA 0.822 62.864 62.100 -0.096 0.000 1.104 78 T CB 0.122 68.901 68.868 -0.148 0.000 0.925 78 T HN 0.846 nan 8.240 nan 0.000 0.498 79 G N 0.384 109.382 108.800 0.331 0.000 2.176 79 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 79 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 79 G C -0.016 174.992 174.900 0.181 0.000 0.986 79 G CA 0.195 45.502 45.100 0.345 0.000 0.643 79 G HN 0.730 nan 8.290 nan 0.000 0.522 80 H N -1.005 118.123 119.070 0.097 0.000 3.164 80 H HA 0.717 5.273 4.556 0.000 0.000 0.252 80 H C 1.880 177.268 175.328 0.100 0.000 1.619 80 H CA -0.208 55.875 56.048 0.059 0.000 1.642 80 H CB 0.336 30.088 29.762 -0.017 0.000 1.612 80 H HN 0.061 nan 8.280 nan 0.000 0.951 81 I N -0.166 120.522 120.570 0.197 0.000 2.110 81 I HA -0.298 3.872 4.170 0.000 0.000 0.226 81 I C 1.863 178.049 176.117 0.115 0.000 1.001 81 I CA 2.561 63.932 61.300 0.119 0.000 1.309 81 I CB -0.693 37.355 38.000 0.080 0.000 1.022 81 I HN 0.675 nan 8.210 nan 0.000 0.384 82 G N -1.247 107.583 108.800 0.050 0.000 2.473 82 G HA2 0.246 4.206 3.960 0.000 0.000 0.212 82 G HA3 0.246 4.206 3.960 0.000 0.000 0.212 82 G C 1.211 176.065 174.900 -0.077 0.000 1.211 82 G CA 0.899 46.013 45.100 0.022 0.000 0.813 82 G HN 0.957 nan 8.290 nan 0.000 0.541 83 G N 0.835 109.505 108.800 -0.217 0.000 2.690 83 G HA2 -0.291 3.669 3.960 0.000 0.000 0.334 83 G HA3 -0.291 3.669 3.960 0.000 0.000 0.334 83 G C 0.779 175.459 174.900 -0.366 0.000 1.250 83 G CA 0.950 45.764 45.100 -0.477 0.000 0.994 83 G HN 1.630 nan 8.290 nan 0.000 0.549 84 I N 0.434 120.733 120.570 -0.453 0.000 3.074 84 I HA -0.168 4.002 4.170 0.000 0.000 0.126 84 I C 0.444 176.520 176.117 -0.068 0.000 0.925 84 I CA 0.886 62.133 61.300 -0.087 0.000 2.772 84 I CB -0.635 37.426 38.000 0.101 0.000 0.858 84 I HN 0.507 nan 8.210 nan 0.000 0.349 85 K N 7.036 127.334 120.400 -0.170 0.000 2.144 85 K HA 0.538 4.858 4.320 0.000 0.000 0.270 85 K C 0.050 176.776 176.600 0.210 0.000 1.005 85 K CA -0.461 55.832 56.287 0.009 0.000 0.932 85 K CB 1.292 33.809 32.500 0.028 0.000 1.021 85 K HN 0.724 nan 8.250 nan 0.000 0.462 86 Q N -0.863 119.059 119.800 0.202 0.000 2.456 86 Q HA 0.793 5.133 4.340 0.000 0.000 0.283 86 Q C -1.620 174.431 176.000 0.084 0.000 1.084 86 Q CA -1.291 54.611 55.803 0.165 0.000 0.801 86 Q CB 2.351 31.216 28.738 0.211 0.000 1.434 86 Q HN 0.483 nan 8.270 nan 0.000 0.419 87 A N 1.370 124.213 122.820 0.039 0.000 2.509 87 A HA 0.453 4.773 4.320 0.000 0.000 0.282 87 A C -0.523 177.105 177.584 0.075 0.000 1.054 87 A CA -0.461 51.608 52.037 0.053 0.000 0.820 87 A CB 1.696 20.727 19.000 0.051 0.000 1.333 87 A HN 0.676 nan 8.150 nan 0.000 0.409 88 T N 1.150 115.728 114.554 0.039 0.000 2.903 88 T HA 0.259 4.609 4.350 0.000 0.000 0.314 88 T C 1.294 176.082 174.700 0.147 0.000 1.078 88 T CA 0.562 62.690 62.100 0.046 0.000 1.114 88 T CB -0.177 68.714 68.868 0.040 0.000 0.987 88 T HN 0.747 nan 8.240 nan 0.000 0.548 89 F N 2.414 122.367 119.950 0.004 0.000 2.048 89 F HA -0.221 4.306 4.527 0.000 0.000 0.296 89 F C 2.475 178.321 175.800 0.078 0.000 1.109 89 F CA 2.776 60.826 58.000 0.083 0.000 1.214 89 F CB -0.413 38.586 39.000 -0.002 0.000 0.963 89 F HN 0.918 nan 8.300 nan 0.000 0.491 90 E N -0.072 120.341 120.200 0.354 0.000 2.086 90 E HA -0.314 4.036 4.350 0.000 0.000 0.200 90 E C 2.088 178.746 176.600 0.097 0.000 1.012 90 E CA 2.028 58.559 56.400 0.220 0.000 0.812 90 E CB -0.325 29.462 29.700 0.145 0.000 0.743 90 E HN 0.669 nan 8.360 nan 0.000 0.453 91 E N -0.418 119.826 120.200 0.073 0.000 2.110 91 E HA -0.181 4.169 4.350 0.000 0.000 0.193 91 E C 2.185 178.778 176.600 -0.010 0.000 0.988 91 E CA 1.103 57.522 56.400 0.032 0.000 0.804 91 E CB -0.060 29.662 29.700 0.036 0.000 0.745 91 E HN 0.363 nan 8.360 nan 0.000 0.458 92 M N 0.067 119.644 119.600 -0.039 0.000 2.254 92 M HA -0.089 4.391 4.480 0.000 0.000 0.265 92 M C 2.242 178.440 176.300 -0.170 0.000 1.066 92 M CA 0.769 55.990 55.300 -0.133 0.000 1.123 92 M CB -0.289 32.191 32.600 -0.201 0.000 1.388 92 M HN 0.147 nan 8.290 nan 0.000 0.425 93 I N 0.745 121.216 120.570 -0.164 0.000 2.493 93 I HA -0.161 4.009 4.170 0.000 0.000 0.254 93 I C 2.374 178.469 176.117 -0.036 0.000 1.160 93 I CA 0.905 62.141 61.300 -0.107 0.000 1.445 93 I CB -0.542 37.472 38.000 0.023 0.000 1.086 93 I HN 0.147 nan 8.210 nan 0.000 0.433 94 A N 0.821 123.628 122.820 -0.023 0.000 1.841 94 A HA -0.064 4.256 4.320 0.000 0.000 0.214 94 A C 1.130 178.700 177.584 -0.023 0.000 1.195 94 A CA 1.202 53.234 52.037 -0.009 0.000 0.611 94 A CB -0.348 18.651 19.000 -0.001 0.000 0.835 94 A HN 0.463 nan 8.150 nan 0.000 0.443 95 R N -2.241 118.235 120.500 -0.040 0.000 2.437 95 R HA 0.698 5.038 4.340 0.000 0.000 0.310 95 R C -0.312 175.945 176.300 -0.072 0.000 0.955 95 R CA -0.691 55.382 56.100 -0.045 0.000 0.851 95 R CB 0.744 31.021 30.300 -0.038 0.000 1.161 95 R HN 0.268 nan 8.270 nan 0.000 0.446 96 R N 1.490 121.950 120.500 -0.067 0.000 3.209 96 R HA -0.105 4.235 4.340 0.000 0.000 0.252 96 R C -1.801 174.433 176.300 -0.111 0.000 0.958 96 R CA 0.216 56.267 56.100 -0.083 0.000 0.651 96 R CB -0.984 29.260 30.300 -0.094 0.000 1.142 96 R HN 0.612 nan 8.270 nan 0.000 0.441 97 P HA -0.100 nan 4.420 nan 0.000 0.226 97 P C 0.682 177.921 177.300 -0.102 0.000 1.153 97 P CA 0.800 63.827 63.100 -0.122 0.000 0.777 97 P CB 0.293 31.950 31.700 -0.071 0.000 0.794 98 E N 0.233 120.391 120.200 -0.070 0.000 2.049 98 E HA -0.210 4.140 4.350 0.000 0.000 0.198 98 E C 1.979 178.551 176.600 -0.046 0.000 1.007 98 E CA 1.330 57.706 56.400 -0.041 0.000 0.809 98 E CB -0.802 28.872 29.700 -0.043 0.000 0.749 98 E HN 0.316 nan 8.360 nan 0.000 0.450 99 R N 0.443 120.887 120.500 -0.093 0.000 2.133 99 R HA -0.147 4.193 4.340 0.000 0.000 0.247 99 R C 2.298 178.507 176.300 -0.152 0.000 1.151 99 R CA 1.494 57.519 56.100 -0.125 0.000 0.971 99 R CB -1.142 29.025 30.300 -0.222 0.000 0.866 99 R HN 0.093 nan 8.270 nan 0.000 0.447 100 V N 1.816 121.615 119.914 -0.193 0.000 2.428 100 V HA -0.271 3.849 4.120 0.000 0.000 0.255 100 V C 2.237 178.343 176.094 0.020 0.000 1.080 100 V CA 1.725 63.944 62.300 -0.135 0.000 1.083 100 V CB -0.464 31.254 31.823 -0.176 0.000 0.665 100 V HN 0.296 nan 8.190 nan 0.000 0.461 101 I N -0.935 119.652 120.570 0.028 0.000 2.810 101 I HA 0.000 4.170 4.170 0.000 0.000 0.262 101 I C 2.384 178.566 176.117 0.109 0.000 1.131 101 I CA 0.707 62.053 61.300 0.077 0.000 1.453 101 I CB -1.403 36.639 38.000 0.070 0.000 1.161 101 I HN 0.350 nan 8.210 nan 0.000 0.444 102 E N 1.600 121.880 120.200 0.134 0.000 2.086 102 E HA -0.253 4.097 4.350 0.000 0.000 0.200 102 E C 2.155 178.842 176.600 0.145 0.000 1.012 102 E CA 2.157 58.751 56.400 0.324 0.000 0.812 102 E CB -0.312 29.589 29.700 0.335 0.000 0.743 102 E HN 0.623 nan 8.360 nan 0.000 0.453 103 I N -1.377 119.193 120.570 0.000 0.000 2.406 103 I HA 0.032 4.202 4.170 0.000 0.000 0.249 103 I C 2.317 178.453 176.117 0.032 0.000 1.122 103 I CA 1.253 62.524 61.300 -0.049 0.000 1.431 103 I CB -0.428 37.511 38.000 -0.102 0.000 1.087 103 I HN -0.099 nan 8.210 nan 0.000 0.424 104 A N 1.596 124.463 122.820 0.079 0.000 1.940 104 A HA -0.125 4.195 4.320 0.000 0.000 0.219 104 A C 2.419 180.054 177.584 0.085 0.000 1.176 104 A CA 2.756 54.858 52.037 0.108 0.000 0.631 104 A CB -1.282 17.796 19.000 0.129 0.000 0.814 104 A HN 0.584 nan 8.150 nan 0.000 0.446 105 V N -2.903 117.069 119.914 0.097 0.000 2.878 105 V HA 0.072 4.192 4.120 0.000 0.000 0.250 105 V C 2.073 178.221 176.094 0.090 0.000 1.075 105 V CA 2.026 64.387 62.300 0.102 0.000 1.096 105 V CB -0.579 31.327 31.823 0.138 0.000 0.724 105 V HN 0.320 nan 8.190 nan 0.000 0.467 106 K N 2.208 122.640 120.400 0.053 0.000 2.362 106 K HA 0.097 4.417 4.320 0.000 0.000 0.200 106 K C 1.889 178.471 176.600 -0.031 0.000 1.046 106 K CA 1.580 57.833 56.287 -0.056 0.000 0.952 106 K CB -0.871 31.479 32.500 -0.249 0.000 0.753 106 K HN 0.542 nan 8.250 nan 0.000 0.466 107 G N -0.207 108.597 108.800 0.007 0.000 2.494 107 G HA2 -0.087 3.873 3.960 0.000 0.000 0.216 107 G HA3 -0.087 3.873 3.960 0.000 0.000 0.216 107 G C 1.317 176.229 174.900 0.021 0.000 1.140 107 G CA 0.302 45.413 45.100 0.017 0.000 0.801 107 G HN 0.174 nan 8.290 nan 0.000 0.536 108 M N 0.420 120.037 119.600 0.029 0.000 2.236 108 M HA 0.231 4.711 4.480 0.000 0.000 0.266 108 M C 1.135 177.446 176.300 0.018 0.000 1.070 108 M CA 0.405 55.721 55.300 0.025 0.000 1.137 108 M CB -0.870 31.749 32.600 0.032 0.000 1.378 108 M HN 0.019 nan 8.290 nan 0.000 0.426 109 L N 2.559 123.795 121.223 0.022 0.000 2.483 109 L HA 0.083 4.423 4.340 0.000 0.000 0.276 109 L C -1.806 175.067 176.870 0.005 0.000 1.213 109 L CA -1.283 53.568 54.840 0.018 0.000 0.843 109 L CB -0.475 41.605 42.059 0.035 0.000 1.107 109 L HN 0.031 nan 8.230 nan 0.000 0.487 110 P HA 0.296 nan 4.420 nan 0.000 0.283 110 P C -0.569 176.730 177.300 -0.001 0.000 1.271 110 P CA -0.587 62.514 63.100 0.001 0.000 0.841 110 P CB 1.718 33.419 31.700 0.001 0.000 1.122 111 K N 0.030 120.429 120.400 -0.001 0.000 2.076 111 K HA -0.249 4.071 4.320 0.000 0.000 0.110 111 K C 1.302 177.897 176.600 -0.008 0.000 1.313 111 K CA 2.080 58.365 56.287 -0.002 0.000 0.536 111 K CB -2.036 30.466 32.500 0.003 0.000 0.519 111 K HN 0.751 nan 8.250 nan 0.000 0.982 112 G N -2.027 106.770 108.800 -0.005 0.000 2.803 112 G HA2 0.127 4.087 3.960 0.000 0.000 0.212 112 G HA3 0.127 4.087 3.960 0.000 0.000 0.212 112 G C -1.885 173.015 174.900 0.000 0.000 1.407 112 G CA 0.345 45.439 45.100 -0.010 0.000 0.624 112 G HN 0.438 nan 8.290 nan 0.000 1.024 113 P HA -0.058 nan 4.420 nan 0.000 0.214 113 P C 1.942 179.251 177.300 0.016 0.000 1.163 113 P CA 0.907 64.014 63.100 0.011 0.000 0.889 113 P CB 0.157 31.863 31.700 0.010 0.000 0.790 114 L N -0.494 120.738 121.223 0.015 0.000 2.168 114 L HA 0.233 4.573 4.340 0.000 0.000 0.203 114 L C 2.552 179.431 176.870 0.014 0.000 1.078 114 L CA 1.863 56.712 54.840 0.016 0.000 0.780 114 L CB -1.495 40.574 42.059 0.017 0.000 0.939 114 L HN -0.054 nan 8.230 nan 0.000 0.451 115 G N -0.361 108.447 108.800 0.013 0.000 2.587 115 G HA2 -0.404 3.556 3.960 0.000 0.000 0.217 115 G HA3 -0.404 3.556 3.960 0.000 0.000 0.217 115 G C 1.709 176.637 174.900 0.046 0.000 1.240 115 G CA 1.019 46.130 45.100 0.018 0.000 0.794 115 G HN 0.346 nan 8.290 nan 0.000 0.580 116 R N 0.983 121.505 120.500 0.037 0.000 2.139 116 R HA -0.009 4.331 4.340 0.000 0.000 0.243 116 R C 2.734 179.108 176.300 0.123 0.000 1.145 116 R CA 1.755 57.901 56.100 0.077 0.000 0.976 116 R CB -0.723 29.591 30.300 0.024 0.000 0.866 116 R HN 0.306 nan 8.270 nan 0.000 0.449 117 A N -0.445 122.413 122.820 0.063 0.000 2.070 117 A HA -0.128 4.192 4.320 0.000 0.000 0.220 117 A C 1.991 179.581 177.584 0.009 0.000 1.159 117 A CA 1.633 53.694 52.037 0.041 0.000 0.656 117 A CB -0.340 18.674 19.000 0.023 0.000 0.800 117 A HN 0.413 nan 8.150 nan 0.000 0.453 118 M N -2.735 116.873 119.600 0.013 0.000 2.492 118 M HA 0.170 4.650 4.480 0.000 0.000 0.255 118 M C 1.788 178.066 176.300 -0.036 0.000 1.139 118 M CA 0.357 55.627 55.300 -0.051 0.000 1.096 118 M CB 0.031 32.603 32.600 -0.046 0.000 1.360 118 M HN 0.563 nan 8.290 nan 0.000 0.480 119 F N 2.427 122.327 119.950 -0.083 0.000 2.098 119 F HA -0.124 4.403 4.527 0.000 0.000 0.294 119 F C 2.529 178.289 175.800 -0.066 0.000 1.107 119 F CA 1.527 59.485 58.000 -0.069 0.000 1.234 119 F CB -0.221 38.752 39.000 -0.044 0.000 1.002 119 F HN -0.011 nan 8.300 nan 0.000 0.472 120 R N 0.951 121.408 120.500 -0.071 0.000 2.174 120 R HA -0.242 4.098 4.340 0.000 0.000 0.253 120 R C 1.898 178.053 176.300 -0.241 0.000 1.165 120 R CA 1.955 57.962 56.100 -0.155 0.000 0.984 120 R CB -1.168 29.158 30.300 0.044 0.000 0.873 120 R HN 0.357 nan 8.270 nan 0.000 0.456 121 K N 1.168 121.407 120.400 -0.269 0.000 1.991 121 K HA -0.049 4.271 4.320 0.000 0.000 0.212 121 K C 1.309 177.710 176.600 -0.331 0.000 1.049 121 K CA 0.857 56.939 56.287 -0.342 0.000 0.932 121 K CB -0.372 31.707 32.500 -0.701 0.000 0.717 121 K HN 0.152 nan 8.250 nan 0.000 0.441 122 L N 2.029 123.015 121.223 -0.396 0.000 2.499 122 L HA -0.042 4.298 4.340 0.000 0.000 0.273 122 L C 0.051 176.731 176.870 -0.317 0.000 1.195 122 L CA 0.063 54.703 54.840 -0.333 0.000 0.882 122 L CB 0.510 42.382 42.059 -0.312 0.000 1.133 122 L HN -0.032 nan 8.230 nan 0.000 0.483 123 K N 2.891 123.226 120.400 -0.107 0.000 2.642 123 K HA 0.637 4.957 4.320 0.000 0.000 0.273 123 K C 0.275 176.903 176.600 0.047 0.000 1.029 123 K CA 0.196 56.501 56.287 0.031 0.000 1.071 123 K CB 1.153 33.867 32.500 0.356 0.000 1.451 123 K HN 0.514 nan 8.250 nan 0.000 0.559 124 V N -5.030 114.969 119.914 0.142 0.000 5.573 124 V HA 0.403 4.523 4.120 0.000 0.000 0.108 124 V C -0.717 175.536 176.094 0.266 0.000 1.080 124 V CA -0.628 61.744 62.300 0.119 0.000 1.086 124 V CB -0.865 30.963 31.823 0.009 0.000 1.574 124 V HN 0.626 nan 8.190 nan 0.000 0.634 125 Y N -0.403 119.918 120.300 0.034 0.000 2.506 125 Y HA 0.012 4.562 4.550 0.000 0.000 0.020 125 Y C 1.372 177.285 175.900 0.022 0.000 1.702 125 Y CA 0.480 58.598 58.100 0.031 0.000 1.419 125 Y CB -1.419 37.070 38.460 0.048 0.000 2.065 125 Y HN 0.712 nan 8.280 nan 0.000 0.254 126 A N 1.280 124.216 122.820 0.193 0.000 1.897 126 A HA 0.425 4.745 4.320 0.000 0.000 0.215 126 A C 1.180 178.826 177.584 0.105 0.000 1.181 126 A CA 1.901 54.003 52.037 0.109 0.000 0.620 126 A CB -0.644 18.408 19.000 0.086 0.000 0.821 126 A HN 2.259 nan 8.150 nan 0.000 0.443 127 G N -1.964 106.909 108.800 0.121 0.000 2.350 127 G HA2 0.351 4.311 3.960 0.000 0.000 0.274 127 G HA3 0.351 4.311 3.960 0.000 0.000 0.274 127 G C -0.339 174.596 174.900 0.058 0.000 1.621 127 G CA -0.117 45.031 45.100 0.079 0.000 0.935 127 G HN 0.559 nan 8.290 nan 0.000 0.694 128 N N -0.887 117.836 118.700 0.039 0.000 2.925 128 N HA -0.147 4.593 4.740 0.000 0.000 0.244 128 N C 0.032 175.564 175.510 0.038 0.000 1.000 128 N CA 2.275 55.344 53.050 0.031 0.000 0.895 128 N CB -0.857 37.648 38.487 0.030 0.000 1.119 128 N HN 1.193 nan 8.380 nan 0.000 0.569 129 E N -0.226 119.996 120.200 0.037 0.000 2.388 129 E HA 0.624 4.974 4.350 0.000 0.000 0.280 129 E C -0.643 175.889 176.600 -0.112 0.000 1.019 129 E CA -0.889 55.526 56.400 0.026 0.000 0.806 129 E CB 1.291 30.998 29.700 0.012 0.000 1.246 129 E HN 0.304 nan 8.360 nan 0.000 0.443 130 H N 0.294 119.083 119.070 -0.468 0.000 3.151 130 H HA 0.324 4.880 4.556 0.000 0.000 0.333 130 H C -1.255 173.765 175.328 -0.513 0.000 1.093 130 H CA -0.955 54.491 56.048 -1.004 0.000 1.342 130 H CB 0.311 29.398 29.762 -1.125 0.000 1.983 130 H HN 0.404 nan 8.280 nan 0.000 0.503 131 N N 2.086 120.477 118.700 -0.516 0.000 2.466 131 N HA -0.017 4.723 4.740 0.000 0.000 0.211 131 N C -0.019 175.310 175.510 -0.302 0.000 1.256 131 N CA 0.082 52.927 53.050 -0.341 0.000 0.840 131 N CB -0.291 38.115 38.487 -0.135 0.000 1.079 131 N HN 0.551 nan 8.380 nan 0.000 0.466 132 H N -0.862 118.045 119.070 -0.272 0.000 2.592 132 H HA 0.361 4.917 4.556 0.000 0.000 0.279 132 H C 1.531 176.706 175.328 -0.255 0.000 1.089 132 H CA -0.511 55.466 56.048 -0.118 0.000 1.150 132 H CB 0.253 30.176 29.762 0.268 0.000 1.575 132 H HN 0.204 nan 8.280 nan 0.000 0.547 133 A N 1.269 123.852 122.820 -0.395 0.000 1.986 133 A HA -0.150 4.170 4.320 0.000 0.000 0.220 133 A C 2.404 179.892 177.584 -0.160 0.000 1.171 133 A CA 1.506 53.385 52.037 -0.262 0.000 0.640 133 A CB -0.616 18.205 19.000 -0.299 0.000 0.811 133 A HN 0.375 nan 8.150 nan 0.000 0.451 134 A N -1.646 121.069 122.820 -0.175 0.000 2.292 134 A HA -0.011 4.309 4.320 0.000 0.000 0.209 134 A C 1.646 179.079 177.584 -0.250 0.000 1.209 134 A CA 1.571 53.503 52.037 -0.176 0.000 0.746 134 A CB -0.308 18.601 19.000 -0.152 0.000 0.764 134 A HN 0.517 nan 8.150 nan 0.000 0.492 135 Q N -1.290 118.323 119.800 -0.311 0.000 2.217 135 Q HA 0.155 4.495 4.340 0.000 0.000 0.217 135 Q C -0.123 175.714 176.000 -0.273 0.000 0.844 135 Q CA 0.170 55.685 55.803 -0.481 0.000 0.957 135 Q CB 0.209 28.305 28.738 -1.070 0.000 1.127 135 Q HN 0.713 nan 8.270 nan 0.000 0.503 136 Q N -0.045 119.673 119.800 -0.136 0.000 2.452 136 Q HA -0.180 4.160 4.340 0.000 0.000 0.318 136 Q C -2.164 173.823 176.000 -0.023 0.000 1.386 136 Q CA 0.129 55.893 55.803 -0.064 0.000 0.872 136 Q CB -1.708 26.982 28.738 -0.080 0.000 1.151 136 Q HN 0.227 nan 8.270 nan 0.000 0.417 137 P HA -0.009 nan 4.420 nan 0.000 0.276 137 P C -0.451 176.860 177.300 0.019 0.000 1.264 137 P CA 0.068 63.232 63.100 0.105 0.000 0.769 137 P CB 0.604 32.480 31.700 0.293 0.000 0.840 138 Q N 2.148 121.888 119.800 -0.100 0.000 2.313 138 Q HA 0.287 4.627 4.340 0.000 0.000 0.266 138 Q C 0.428 176.427 176.000 -0.001 0.000 0.989 138 Q CA -1.044 54.709 55.803 -0.082 0.000 0.890 138 Q CB 0.124 28.773 28.738 -0.149 0.000 1.200 138 Q HN 0.309 nan 8.270 nan 0.000 0.396 139 V N 1.196 121.134 119.914 0.040 0.000 3.388 139 V HA 0.043 4.163 4.120 0.000 0.000 0.301 139 V C -0.038 176.141 176.094 0.140 0.000 1.160 139 V CA -0.299 62.047 62.300 0.076 0.000 1.277 139 V CB -0.043 31.807 31.823 0.045 0.000 1.018 139 V HN 0.789 nan 8.190 nan 0.000 0.504 140 L N 1.257 122.557 121.223 0.129 0.000 2.439 140 L HA 0.504 4.844 4.340 0.000 0.000 0.270 140 L C -0.489 176.408 176.870 0.044 0.000 0.972 140 L CA -0.514 54.398 54.840 0.120 0.000 0.836 140 L CB 1.676 43.805 42.059 0.117 0.000 1.255 140 L HN 0.805 nan 8.230 nan 0.000 0.404 141 D N 6.972 127.388 120.400 0.027 0.000 2.357 141 D HA 0.298 4.938 4.640 0.000 0.000 0.265 141 D C 0.691 176.987 176.300 -0.006 0.000 1.334 141 D CA 0.654 54.660 54.000 0.009 0.000 0.984 141 D CB 0.024 40.828 40.800 0.007 0.000 1.077 141 D HN 0.465 nan 8.370 nan 0.000 0.514 142 I N 0.000 120.568 120.570 -0.003 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 142 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494