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 2d16_1_B DATA FIRST_RESID 2 DATA SEQUENCE VRIEVIDIEK PEGVEVIIGQ GNFSIFTVDD LARALLTAVP GIKFGIAMNE DATA SEQUENCE AKPQLTRYTG NDPELEALAA KNAVKIGAGH VFVILMKNAY PINVLNTIKN DATA SEQUENCE HPAVAMIYGA SENPFQVIVA ETELGRAVIG VVDGKAANKI ETDEQKKERR DATA SEQUENCE ELVEKIGYKI D 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.091 176.094 -0.004 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 R N 4.787 125.284 120.500 -0.005 0.000 2.390 3 R HA 0.716 5.056 4.340 -0.000 0.000 0.291 3 R C -1.210 175.084 176.300 -0.010 0.000 1.070 3 R CA -0.305 55.791 56.100 -0.007 0.000 1.014 3 R CB 0.826 31.123 30.300 -0.006 0.000 1.007 3 R HN 0.715 nan 8.270 nan 0.000 0.466 4 I N 3.624 124.186 120.570 -0.012 0.000 2.436 4 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 4 I C -0.403 175.703 176.117 -0.019 0.000 1.010 4 I CA -0.620 60.670 61.300 -0.017 0.000 1.098 4 I CB 2.116 40.105 38.000 -0.018 0.000 1.266 4 I HN 0.625 nan 8.210 nan 0.000 0.434 5 E N 4.656 124.842 120.200 -0.022 0.000 2.244 5 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 5 E C -1.328 175.255 176.600 -0.029 0.000 0.914 5 E CA -0.850 55.537 56.400 -0.022 0.000 0.794 5 E CB 3.249 32.937 29.700 -0.019 0.000 1.210 5 E HN 0.216 nan 8.360 nan 0.000 0.414 6 V N 3.863 123.762 119.914 -0.026 0.000 2.350 6 V HA 0.332 4.452 4.120 -0.000 0.000 0.285 6 V C -0.374 175.707 176.094 -0.022 0.000 1.014 6 V CA -0.489 61.792 62.300 -0.031 0.000 0.831 6 V CB 0.759 32.562 31.823 -0.032 0.000 1.000 6 V HN 0.548 nan 8.190 nan 0.000 0.433 7 I N 4.096 124.655 120.570 -0.019 0.000 2.315 7 I HA 0.342 4.512 4.170 -0.000 0.000 0.291 7 I C -0.114 176.012 176.117 0.015 0.000 1.006 7 I CA -0.405 60.893 61.300 -0.003 0.000 1.265 7 I CB 1.215 39.213 38.000 -0.003 0.000 1.387 7 I HN 0.486 nan 8.210 nan 0.000 0.475 8 D N 7.065 127.476 120.400 0.018 0.000 2.312 8 D HA 0.228 4.867 4.640 -0.000 0.000 0.252 8 D C 0.142 176.475 176.300 0.054 0.000 1.150 8 D CA -0.178 53.844 54.000 0.037 0.000 0.870 8 D CB 1.813 42.628 40.800 0.024 0.000 1.153 8 D HN 0.188 nan 8.370 nan 0.000 0.457 9 I N 2.056 122.685 120.570 0.098 0.000 2.452 9 I HA -0.016 4.153 4.170 -0.000 0.000 0.287 9 I C 0.986 177.133 176.117 0.051 0.000 1.079 9 I CA 0.114 61.464 61.300 0.083 0.000 1.387 9 I CB 0.289 38.362 38.000 0.120 0.000 1.404 9 I HN 0.356 nan 8.210 nan 0.000 0.522 10 E N 8.614 128.828 120.200 0.023 0.000 2.130 10 E HA 0.390 4.740 4.350 -0.000 0.000 0.284 10 E C -0.907 175.696 176.600 0.005 0.000 1.018 10 E CA -0.563 55.845 56.400 0.013 0.000 0.817 10 E CB 0.700 30.401 29.700 0.002 0.000 1.078 10 E HN 0.663 nan 8.360 nan 0.000 0.396 11 K N 3.143 123.549 120.400 0.010 0.000 2.562 11 K HA 0.498 4.818 4.320 -0.000 0.000 0.267 11 K C -2.949 173.657 176.600 0.011 0.000 0.938 11 K CA -1.722 54.568 56.287 0.005 0.000 0.840 11 K CB 1.013 33.512 32.500 -0.001 0.000 1.390 11 K HN 0.184 nan 8.250 nan 0.000 0.428 12 P HA 0.041 nan 4.420 nan 0.000 0.272 12 P C -0.923 176.388 177.300 0.019 0.000 1.240 12 P CA -0.383 62.724 63.100 0.011 0.000 0.791 12 P CB 0.518 32.222 31.700 0.007 0.000 0.978 13 E N 0.483 120.696 120.200 0.021 0.000 2.414 13 E HA 0.298 4.648 4.350 -0.000 0.000 0.263 13 E C 1.238 177.858 176.600 0.034 0.000 1.000 13 E CA 1.348 57.765 56.400 0.029 0.000 0.914 13 E CB -0.510 29.206 29.700 0.026 0.000 0.948 13 E HN 0.673 nan 8.360 nan 0.000 0.444 14 G N 2.623 111.450 108.800 0.045 0.000 2.234 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 14 G C 0.120 175.054 174.900 0.056 0.000 0.987 14 G CA 0.163 45.298 45.100 0.059 0.000 0.625 14 G HN 0.571 nan 8.290 nan 0.000 0.532 15 V N 2.163 122.099 119.914 0.037 0.000 2.583 15 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 15 V C 0.418 176.526 176.094 0.024 0.000 1.051 15 V CA -0.469 61.846 62.300 0.026 0.000 1.010 15 V CB 1.606 33.438 31.823 0.014 0.000 0.988 15 V HN 0.323 nan 8.190 nan 0.000 0.478 16 E N 2.967 123.180 120.200 0.021 0.000 2.249 16 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 16 E C -0.679 175.892 176.600 -0.047 0.000 1.016 16 E CA -0.332 56.073 56.400 0.008 0.000 0.830 16 E CB 2.397 32.122 29.700 0.042 0.000 1.081 16 E HN 0.392 nan 8.360 nan 0.000 0.395 17 V N 4.320 124.152 119.914 -0.136 0.000 2.628 17 V HA 0.545 4.664 4.120 -0.000 0.000 0.306 17 V C -0.870 175.060 176.094 -0.273 0.000 1.045 17 V CA -0.637 61.527 62.300 -0.226 0.000 0.905 17 V CB 1.330 32.925 31.823 -0.381 0.000 0.997 17 V HN 0.537 nan 8.190 nan 0.000 0.436 18 I N 6.920 127.387 120.570 -0.171 0.000 2.499 18 I HA 0.496 4.666 4.170 -0.000 0.000 0.288 18 I C -1.108 174.954 176.117 -0.091 0.000 1.048 18 I CA -0.573 60.665 61.300 -0.103 0.000 1.062 18 I CB 1.994 40.002 38.000 0.014 0.000 1.238 18 I HN 0.352 nan 8.210 nan 0.000 0.426 19 I N 4.502 125.008 120.570 -0.106 0.000 2.474 19 I HA 0.742 4.912 4.170 -0.000 0.000 0.294 19 I C 0.443 176.435 176.117 -0.209 0.000 1.005 19 I CA -0.272 60.954 61.300 -0.123 0.000 1.113 19 I CB 1.373 39.380 38.000 0.011 0.000 1.289 19 I HN 0.693 nan 8.210 nan 0.000 0.436 20 G N 4.104 112.404 108.800 -0.832 0.000 2.727 20 G HA2 0.565 4.525 3.960 -0.000 0.000 0.289 20 G HA3 0.565 4.525 3.960 -0.000 0.000 0.289 20 G C -1.713 172.703 174.900 -0.806 0.000 1.418 20 G CA -0.339 44.087 45.100 -1.124 0.000 0.818 20 G HN 0.408 nan 8.290 nan 0.000 0.486 21 Q N -0.716 118.866 119.800 -0.363 0.000 2.330 21 Q HA 0.678 5.018 4.340 -0.000 0.000 0.269 21 Q C 0.113 176.268 176.000 0.259 0.000 1.022 21 Q CA -0.076 55.751 55.803 0.039 0.000 0.796 21 Q CB 1.542 30.257 28.738 -0.038 0.000 1.271 21 Q HN 0.918 nan 8.270 nan 0.000 0.450 22 G N 2.381 111.389 108.800 0.346 0.000 3.247 22 G HA2 0.529 4.488 3.960 -0.000 0.000 0.226 22 G HA3 0.529 4.488 3.960 -0.000 0.000 0.226 22 G C -1.244 173.590 174.900 -0.110 0.000 1.220 22 G CA -0.490 44.739 45.100 0.216 0.000 0.875 22 G HN 0.664 nan 8.290 nan 0.000 0.606 23 N N -1.900 116.681 118.700 -0.198 0.000 2.710 23 N HA 0.290 5.030 4.740 -0.000 0.000 0.257 23 N C -0.920 174.582 175.510 -0.012 0.000 1.327 23 N CA -0.513 52.227 53.050 -0.517 0.000 0.861 23 N CB 1.713 40.071 38.487 -0.214 0.000 1.532 23 N HN 0.825 nan 8.380 nan 0.000 0.499 24 F N 2.040 121.939 119.950 -0.085 0.000 2.983 24 F HA -0.228 4.298 4.527 -0.000 0.000 0.288 24 F C 0.900 176.820 175.800 0.200 0.000 0.980 24 F CA 0.787 58.870 58.000 0.139 0.000 0.965 24 F CB -2.254 36.807 39.000 0.101 0.000 0.967 24 F HN 0.470 nan 8.300 nan 0.000 0.800 25 S N 1.349 117.283 115.700 0.390 0.000 2.381 25 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 25 S C 2.203 176.836 174.600 0.055 0.000 1.052 25 S CA 2.194 60.525 58.200 0.218 0.000 1.068 25 S CB -0.435 62.932 63.200 0.278 0.000 0.918 25 S HN 0.802 nan 8.310 nan 0.000 0.448 26 I N -1.166 119.444 120.570 0.066 0.000 2.454 26 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 26 I C 2.138 178.137 176.117 -0.197 0.000 1.156 26 I CA 1.632 62.913 61.300 -0.033 0.000 1.433 26 I CB -0.437 37.598 38.000 0.058 0.000 1.082 26 I HN 0.238 nan 8.210 nan 0.000 0.432 27 F N 2.348 121.901 119.950 -0.662 0.000 2.188 27 F HA -0.008 4.519 4.527 -0.000 0.000 0.289 27 F C 2.388 177.952 175.800 -0.394 0.000 1.082 27 F CA 1.749 59.320 58.000 -0.716 0.000 1.282 27 F CB -0.540 37.562 39.000 -1.496 0.000 1.060 27 F HN -0.108 nan 8.300 nan 0.000 0.493 28 T N 0.415 114.803 114.554 -0.277 0.000 2.788 28 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 28 T C 2.165 176.638 174.700 -0.379 0.000 1.044 28 T CA 1.455 63.381 62.100 -0.290 0.000 1.139 28 T CB -0.742 68.065 68.868 -0.102 0.000 0.867 28 T HN 0.233 nan 8.240 nan 0.000 0.454 29 V N 1.759 121.525 119.914 -0.248 0.000 2.332 29 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 29 V C 2.013 177.980 176.094 -0.211 0.000 1.055 29 V CA 2.127 64.320 62.300 -0.180 0.000 1.038 29 V CB -0.439 31.337 31.823 -0.078 0.000 0.651 29 V HN 0.374 nan 8.190 nan 0.000 0.450 30 D N -0.699 119.532 120.400 -0.281 0.000 2.137 30 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 30 D C 1.885 177.996 176.300 -0.315 0.000 0.970 30 D CA 1.551 55.394 54.000 -0.262 0.000 0.837 30 D CB -0.291 40.344 40.800 -0.275 0.000 0.981 30 D HN 0.572 nan 8.370 nan 0.000 0.475 31 D N -0.493 119.588 120.400 -0.532 0.000 2.144 31 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 31 D C 1.858 178.006 176.300 -0.254 0.000 0.978 31 D CA 0.380 54.105 54.000 -0.459 0.000 0.833 31 D CB 0.081 40.395 40.800 -0.809 0.000 0.961 31 D HN -0.022 nan 8.370 nan 0.000 0.470 32 L N 0.176 121.143 121.223 -0.427 0.000 2.156 32 L HA 0.147 4.487 4.340 -0.000 0.000 0.208 32 L C 2.026 178.733 176.870 -0.271 0.000 1.095 32 L CA 1.577 56.138 54.840 -0.465 0.000 0.770 32 L CB -0.943 40.692 42.059 -0.707 0.000 0.914 32 L HN 0.053 nan 8.230 nan 0.000 0.439 33 A N -0.401 122.322 122.820 -0.163 0.000 1.902 33 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 33 A C 2.429 180.051 177.584 0.063 0.000 1.181 33 A CA 1.646 53.716 52.037 0.056 0.000 0.623 33 A CB -0.496 18.636 19.000 0.219 0.000 0.818 33 A HN 0.458 nan 8.150 nan 0.000 0.443 34 R N -0.623 119.870 120.500 -0.011 0.000 2.096 34 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 34 R C 2.476 178.763 176.300 -0.022 0.000 1.127 34 R CA 1.194 57.292 56.100 -0.002 0.000 0.968 34 R CB -0.463 29.814 30.300 -0.039 0.000 0.861 34 R HN 0.529 nan 8.270 nan 0.000 0.440 35 A N 1.266 124.055 122.820 -0.052 0.000 1.902 35 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 35 A C 2.182 179.707 177.584 -0.100 0.000 1.181 35 A CA 1.075 53.086 52.037 -0.044 0.000 0.623 35 A CB -0.526 18.477 19.000 0.004 0.000 0.818 35 A HN 0.182 nan 8.150 nan 0.000 0.443 36 L N -0.592 120.504 121.223 -0.211 0.000 2.079 36 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 36 L C 2.434 179.184 176.870 -0.199 0.000 1.081 36 L CA 0.994 55.633 54.840 -0.336 0.000 0.752 36 L CB -0.515 41.050 42.059 -0.822 0.000 0.896 36 L HN 0.385 nan 8.230 nan 0.000 0.433 37 L N -0.424 120.759 121.223 -0.066 0.000 2.191 37 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 37 L C 2.626 179.501 176.870 0.009 0.000 1.103 37 L CA 1.698 56.567 54.840 0.049 0.000 0.769 37 L CB -0.774 41.348 42.059 0.105 0.000 0.908 37 L HN 0.475 nan 8.230 nan 0.000 0.438 38 T N -4.043 110.501 114.554 -0.016 0.000 3.088 38 T HA 0.124 4.474 4.350 -0.000 0.000 0.259 38 T C 1.788 176.478 174.700 -0.017 0.000 1.122 38 T CA 0.570 62.663 62.100 -0.011 0.000 1.095 38 T CB 0.146 69.008 68.868 -0.010 0.000 0.930 38 T HN 0.252 nan 8.240 nan 0.000 0.508 39 A N 1.101 123.901 122.820 -0.034 0.000 1.872 39 A HA 0.470 4.790 4.320 -0.000 0.000 0.214 39 A C 0.951 178.525 177.584 -0.017 0.000 1.187 39 A CA 0.664 52.683 52.037 -0.030 0.000 0.614 39 A CB -0.071 18.897 19.000 -0.054 0.000 0.826 39 A HN 0.460 nan 8.150 nan 0.000 0.442 40 V N 0.284 120.186 119.914 -0.020 0.000 2.711 40 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 40 V C -2.944 173.147 176.094 -0.005 0.000 1.097 40 V CA -1.610 60.682 62.300 -0.013 0.000 0.906 40 V CB 1.888 33.694 31.823 -0.027 0.000 1.015 40 V HN 0.124 nan 8.190 nan 0.000 0.427 41 P HA 0.318 nan 4.420 nan 0.000 0.268 41 P C 0.964 178.265 177.300 0.002 0.000 1.204 41 P CA 1.330 64.432 63.100 0.004 0.000 0.768 41 P CB 0.766 32.467 31.700 0.001 0.000 0.842 42 G N 2.923 111.730 108.800 0.012 0.000 2.179 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 42 G C 0.306 175.218 174.900 0.020 0.000 0.977 42 G CA -0.190 44.915 45.100 0.009 0.000 0.641 42 G HN 0.635 nan 8.290 nan 0.000 0.533 43 I N 0.977 121.573 120.570 0.042 0.000 2.775 43 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 43 I C -0.162 176.054 176.117 0.165 0.000 1.203 43 I CA 0.210 61.557 61.300 0.079 0.000 1.433 43 I CB 0.277 38.322 38.000 0.075 0.000 1.354 43 I HN -0.094 nan 8.210 nan 0.000 0.579 44 K N 8.715 129.201 120.400 0.144 0.000 2.292 44 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 44 K C -0.933 175.785 176.600 0.197 0.000 0.940 44 K CA -0.370 55.975 56.287 0.096 0.000 0.811 44 K CB 1.900 34.407 32.500 0.012 0.000 1.120 44 K HN 0.591 nan 8.250 nan 0.000 0.428 45 F N -1.962 117.974 119.950 -0.023 0.000 2.817 45 F HA 0.720 5.247 4.527 -0.000 0.000 0.317 45 F C -0.769 175.029 175.800 -0.002 0.000 1.168 45 F CA -1.249 56.741 58.000 -0.016 0.000 0.911 45 F CB 1.332 40.320 39.000 -0.020 0.000 1.337 45 F HN 0.415 nan 8.300 nan 0.000 0.464 46 G N 1.013 109.913 108.800 0.168 0.000 2.591 46 G HA2 0.676 4.636 3.960 -0.000 0.000 0.306 46 G HA3 0.676 4.636 3.960 -0.000 0.000 0.306 46 G C -2.346 172.724 174.900 0.283 0.000 1.334 46 G CA -1.016 44.143 45.100 0.099 0.000 0.981 46 G HN 1.079 nan 8.290 nan 0.000 0.491 47 I N 1.010 121.740 120.570 0.268 0.000 2.619 47 I HA 0.775 4.944 4.170 -0.000 0.000 0.292 47 I C -0.565 175.675 176.117 0.206 0.000 1.100 47 I CA -0.974 60.470 61.300 0.241 0.000 1.043 47 I CB 2.040 40.179 38.000 0.231 0.000 1.239 47 I HN 0.733 nan 8.210 nan 0.000 0.420 48 A N 7.961 130.897 122.820 0.193 0.000 2.435 48 A HA 0.879 5.199 4.320 -0.000 0.000 0.304 48 A C -1.292 176.412 177.584 0.200 0.000 1.064 48 A CA -0.664 51.492 52.037 0.198 0.000 0.727 48 A CB 1.993 21.084 19.000 0.152 0.000 1.284 48 A HN 0.794 nan 8.150 nan 0.000 0.415 49 M N 1.988 121.698 119.600 0.184 0.000 2.371 49 M HA 0.349 4.829 4.480 -0.000 0.000 0.287 49 M C -1.684 174.722 176.300 0.176 0.000 1.149 49 M CA -0.615 54.811 55.300 0.209 0.000 0.929 49 M CB 1.860 34.574 32.600 0.190 0.000 1.683 49 M HN 0.764 nan 8.290 nan 0.000 0.470 50 N N 3.302 122.109 118.700 0.178 0.000 2.472 50 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 50 N C -1.269 174.315 175.510 0.123 0.000 1.081 50 N CA -0.148 52.979 53.050 0.129 0.000 0.973 50 N CB 1.378 39.922 38.487 0.096 0.000 1.105 50 N HN 0.613 nan 8.380 nan 0.000 0.470 51 E N 1.144 121.394 120.200 0.082 0.000 2.113 51 E HA 0.427 4.777 4.350 -0.000 0.000 0.273 51 E C 0.219 176.814 176.600 -0.008 0.000 0.924 51 E CA -0.687 55.744 56.400 0.051 0.000 0.764 51 E CB 1.033 30.786 29.700 0.089 0.000 1.104 51 E HN 0.607 nan 8.360 nan 0.000 0.406 52 A N 5.187 127.952 122.820 -0.092 0.000 1.845 52 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 52 A C 1.967 179.534 177.584 -0.028 0.000 1.195 52 A CA 1.849 53.841 52.037 -0.075 0.000 0.616 52 A CB -0.380 18.539 19.000 -0.136 0.000 0.832 52 A HN 0.673 nan 8.150 nan 0.000 0.443 53 K N 0.331 120.720 120.400 -0.019 0.000 2.015 53 K HA -0.154 4.166 4.320 -0.000 0.000 0.220 53 K C -0.846 175.762 176.600 0.013 0.000 1.055 53 K CA 2.329 58.618 56.287 0.004 0.000 0.951 53 K CB -1.066 31.445 32.500 0.019 0.000 0.725 53 K HN 0.509 nan 8.250 nan 0.000 0.449 54 P HA 0.029 nan 4.420 nan 0.000 0.255 54 P C -1.136 176.178 177.300 0.023 0.000 1.248 54 P CA 0.248 63.363 63.100 0.025 0.000 0.807 54 P CB 0.274 31.995 31.700 0.034 0.000 1.150 55 Q N -0.210 119.601 119.800 0.019 0.000 2.451 55 Q HA -0.141 4.199 4.340 -0.000 0.000 0.305 55 Q C -0.648 175.370 176.000 0.030 0.000 1.345 55 Q CA 0.326 56.140 55.803 0.019 0.000 0.854 55 Q CB -1.884 26.863 28.738 0.014 0.000 1.162 55 Q HN 0.435 nan 8.270 nan 0.000 0.440 56 L N -0.164 121.084 121.223 0.041 0.000 2.346 56 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 56 L C 0.392 177.306 176.870 0.073 0.000 1.007 56 L CA -0.763 54.110 54.840 0.055 0.000 0.818 56 L CB 2.074 44.167 42.059 0.056 0.000 1.284 56 L HN -0.089 nan 8.230 nan 0.000 0.424 57 T N 3.145 117.752 114.554 0.088 0.000 2.733 57 T HA 0.383 4.733 4.350 -0.000 0.000 0.294 57 T C -0.017 174.782 174.700 0.164 0.000 0.956 57 T CA -0.678 61.490 62.100 0.113 0.000 0.987 57 T CB 0.301 69.226 68.868 0.096 0.000 0.920 57 T HN 0.287 nan 8.240 nan 0.000 0.470 58 R N 2.815 123.405 120.500 0.150 0.000 2.500 58 R HA 0.590 4.929 4.340 -0.000 0.000 0.277 58 R C -0.575 175.850 176.300 0.209 0.000 1.026 58 R CA -0.657 55.519 56.100 0.126 0.000 1.058 58 R CB 0.803 31.135 30.300 0.054 0.000 1.078 58 R HN 0.823 nan 8.270 nan 0.000 0.509 59 Y N -3.127 117.177 120.300 0.007 0.000 2.624 59 Y HA 0.635 5.185 4.550 -0.000 0.000 0.334 59 Y C -0.716 175.173 175.900 -0.018 0.000 1.155 59 Y CA -0.820 57.282 58.100 0.004 0.000 1.046 59 Y CB 1.758 40.223 38.460 0.009 0.000 1.316 59 Y HN 0.691 nan 8.280 nan 0.000 0.457 60 T N -0.001 114.598 114.554 0.076 0.000 2.661 60 T HA 0.758 5.108 4.350 -0.000 0.000 0.305 60 T C -0.529 174.169 174.700 -0.003 0.000 1.535 60 T CA 0.119 62.192 62.100 -0.044 0.000 1.000 60 T CB 0.913 69.716 68.868 -0.108 0.000 1.811 60 T HN 2.313 nan 8.240 nan 0.000 0.471 61 G N 1.241 109.943 108.800 -0.163 0.000 2.302 61 G HA2 0.259 4.219 3.960 -0.000 0.000 0.264 61 G HA3 0.259 4.219 3.960 -0.000 0.000 0.264 61 G C -1.327 173.251 174.900 -0.536 0.000 1.335 61 G CA 0.466 45.237 45.100 -0.548 0.000 0.982 61 G HN 1.458 nan 8.290 nan 0.000 0.473 62 N N -0.020 118.260 118.700 -0.699 0.000 2.387 62 N HA 0.388 5.128 4.740 -0.000 0.000 0.259 62 N C -0.828 174.525 175.510 -0.261 0.000 1.369 62 N CA 0.350 53.168 53.050 -0.386 0.000 0.867 62 N CB 1.332 39.614 38.487 -0.342 0.000 1.341 62 N HN 0.626 nan 8.380 nan 0.000 0.495 63 D N -0.216 120.043 120.400 -0.234 0.000 2.616 63 D HA 0.372 5.012 4.640 -0.000 0.000 0.238 63 D C -2.131 174.118 176.300 -0.085 0.000 1.354 63 D CA -1.470 52.450 54.000 -0.132 0.000 0.970 63 D CB 2.286 43.017 40.800 -0.116 0.000 1.369 63 D HN -0.230 nan 8.370 nan 0.000 0.585 64 P HA -0.212 nan 4.420 nan 0.000 0.215 64 P C 1.021 178.301 177.300 -0.033 0.000 1.163 64 P CA 1.020 64.104 63.100 -0.026 0.000 0.894 64 P CB 0.333 32.021 31.700 -0.021 0.000 0.791 65 E N -0.437 119.741 120.200 -0.037 0.000 2.072 65 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 65 E C 1.901 178.475 176.600 -0.043 0.000 0.985 65 E CA 1.194 57.571 56.400 -0.039 0.000 0.801 65 E CB -1.156 28.527 29.700 -0.029 0.000 0.750 65 E HN 0.125 nan 8.360 nan 0.000 0.452 66 L N 0.198 121.399 121.223 -0.037 0.000 2.201 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 66 L C 2.304 179.158 176.870 -0.027 0.000 1.105 66 L CA 1.149 55.975 54.840 -0.023 0.000 0.775 66 L CB -0.341 41.715 42.059 -0.006 0.000 0.913 66 L HN 0.185 nan 8.230 nan 0.000 0.440 67 E N 0.351 120.528 120.200 -0.039 0.000 2.046 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 67 E C 2.364 178.845 176.600 -0.198 0.000 0.982 67 E CA 1.096 57.481 56.400 -0.025 0.000 0.800 67 E CB -0.132 29.621 29.700 0.089 0.000 0.756 67 E HN 0.466 nan 8.360 nan 0.000 0.449 68 A N 1.192 123.892 122.820 -0.200 0.000 1.902 68 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 68 A C 2.179 179.650 177.584 -0.189 0.000 1.181 68 A CA 1.092 52.972 52.037 -0.261 0.000 0.623 68 A CB -0.601 18.307 19.000 -0.153 0.000 0.818 68 A HN 0.132 nan 8.150 nan 0.000 0.443 69 L N -1.044 120.113 121.223 -0.110 0.000 2.109 69 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 69 L C 3.093 179.926 176.870 -0.061 0.000 1.086 69 L CA 0.890 55.688 54.840 -0.071 0.000 0.760 69 L CB -0.528 41.507 42.059 -0.041 0.000 0.910 69 L HN 0.449 nan 8.230 nan 0.000 0.437 70 A N 0.148 122.936 122.820 -0.052 0.000 1.902 70 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 70 A C 2.521 180.087 177.584 -0.030 0.000 1.181 70 A CA 1.717 53.747 52.037 -0.011 0.000 0.623 70 A CB -0.631 18.396 19.000 0.045 0.000 0.818 70 A HN 0.393 nan 8.150 nan 0.000 0.443 71 A N -0.233 122.516 122.820 -0.119 0.000 1.898 71 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 71 A C 2.138 179.667 177.584 -0.092 0.000 1.181 71 A CA 1.971 53.923 52.037 -0.142 0.000 0.620 71 A CB -0.446 18.287 19.000 -0.444 0.000 0.819 71 A HN 0.565 nan 8.150 nan 0.000 0.442 72 K N -0.314 120.023 120.400 -0.104 0.000 2.026 72 K HA -0.176 4.143 4.320 -0.000 0.000 0.208 72 K C 1.775 178.356 176.600 -0.032 0.000 1.048 72 K CA 1.560 57.809 56.287 -0.064 0.000 0.929 72 K CB -0.236 32.225 32.500 -0.064 0.000 0.713 72 K HN 0.446 nan 8.250 nan 0.000 0.439 73 N N 0.618 119.303 118.700 -0.026 0.000 2.120 73 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 73 N C 1.763 177.273 175.510 0.001 0.000 1.024 73 N CA 1.348 54.393 53.050 -0.009 0.000 0.852 73 N CB -0.249 38.234 38.487 -0.007 0.000 1.003 73 N HN 0.306 nan 8.380 nan 0.000 0.424 74 A N 0.805 123.630 122.820 0.010 0.000 1.902 74 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 74 A C 2.459 180.058 177.584 0.026 0.000 1.181 74 A CA 1.249 53.304 52.037 0.030 0.000 0.623 74 A CB -0.901 18.137 19.000 0.063 0.000 0.818 74 A HN 0.152 nan 8.150 nan 0.000 0.443 75 V N -0.043 119.880 119.914 0.016 0.000 2.515 75 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 75 V C 2.275 178.373 176.094 0.007 0.000 1.058 75 V CA 2.168 64.477 62.300 0.015 0.000 1.064 75 V CB -0.516 31.312 31.823 0.009 0.000 0.675 75 V HN 0.433 nan 8.190 nan 0.000 0.461 76 K N -0.028 120.372 120.400 -0.000 0.000 2.097 76 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 76 K C 1.955 178.553 176.600 -0.004 0.000 1.050 76 K CA 1.638 57.923 56.287 -0.003 0.000 0.938 76 K CB -0.459 32.038 32.500 -0.005 0.000 0.718 76 K HN 0.480 nan 8.250 nan 0.000 0.442 77 I N 0.014 120.581 120.570 -0.004 0.000 2.252 77 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 77 I C 1.884 177.997 176.117 -0.007 0.000 1.102 77 I CA 1.236 62.528 61.300 -0.014 0.000 1.385 77 I CB -0.449 37.538 38.000 -0.021 0.000 1.064 77 I HN 0.369 nan 8.210 nan 0.000 0.414 78 G N 0.930 109.734 108.800 0.007 0.000 2.623 78 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.241 78 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.241 78 G C 0.734 175.645 174.900 0.018 0.000 1.114 78 G CA 0.273 45.380 45.100 0.013 0.000 0.682 78 G HN 0.724 nan 8.290 nan 0.000 0.524 79 A N 1.267 124.095 122.820 0.013 0.000 2.598 79 A HA 0.486 4.806 4.320 -0.000 0.000 0.239 79 A C 1.380 178.994 177.584 0.049 0.000 1.032 79 A CA 1.281 53.332 52.037 0.024 0.000 0.760 79 A CB -0.143 18.867 19.000 0.016 0.000 0.946 79 A HN 2.039 nan 8.150 nan 0.000 0.512 80 G N 0.720 109.539 108.800 0.031 0.000 2.432 80 G HA2 0.347 4.307 3.960 -0.000 0.000 0.239 80 G HA3 0.347 4.307 3.960 -0.000 0.000 0.239 80 G C 0.385 175.355 174.900 0.116 0.000 1.291 80 G CA 0.689 45.789 45.100 0.001 0.000 0.863 80 G HN 1.264 nan 8.290 nan 0.000 0.560 81 H N -1.641 117.507 119.070 0.130 0.000 3.395 81 H HA -0.208 4.348 4.556 -0.000 0.000 0.222 81 H C 0.478 175.933 175.328 0.211 0.000 1.099 81 H CA 0.236 56.388 56.048 0.172 0.000 1.182 81 H CB -1.221 28.638 29.762 0.160 0.000 1.188 81 H HN 0.355 nan 8.280 nan 0.000 0.317 82 V N 1.677 121.759 119.914 0.280 0.000 2.607 82 V HA 0.292 4.412 4.120 -0.000 0.000 0.289 82 V C 0.294 176.531 176.094 0.238 0.000 1.053 82 V CA 0.298 62.717 62.300 0.198 0.000 0.996 82 V CB 0.663 32.547 31.823 0.101 0.000 0.995 82 V HN 0.304 nan 8.190 nan 0.000 0.476 83 F N 3.153 123.185 119.950 0.138 0.000 2.563 83 F HA 0.903 5.430 4.527 -0.000 0.000 0.316 83 F C -0.825 175.021 175.800 0.076 0.000 1.076 83 F CA -1.242 56.812 58.000 0.089 0.000 0.921 83 F CB 1.623 40.653 39.000 0.051 0.000 1.209 83 F HN 0.146 nan 8.300 nan 0.000 0.462 84 V N 4.217 124.281 119.914 0.250 0.000 2.531 84 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 84 V C -0.353 175.846 176.094 0.175 0.000 1.034 84 V CA -0.711 61.665 62.300 0.127 0.000 0.865 84 V CB 1.739 33.596 31.823 0.057 0.000 0.995 84 V HN 0.768 nan 8.190 nan 0.000 0.424 85 I N 5.517 126.169 120.570 0.137 0.000 2.433 85 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 85 I C -0.879 175.274 176.117 0.059 0.000 1.001 85 I CA -0.521 60.854 61.300 0.125 0.000 1.119 85 I CB 1.961 40.025 38.000 0.106 0.000 1.289 85 I HN 0.328 nan 8.210 nan 0.000 0.438 86 L N 7.457 128.734 121.223 0.090 0.000 2.376 86 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 86 L C -0.432 176.500 176.870 0.104 0.000 0.987 86 L CA -0.479 54.392 54.840 0.052 0.000 0.828 86 L CB 1.637 43.715 42.059 0.032 0.000 1.249 86 L HN 0.641 nan 8.230 nan 0.000 0.409 87 M N 2.819 122.461 119.600 0.070 0.000 2.664 87 M HA 0.752 5.232 4.480 -0.000 0.000 0.279 87 M C -1.676 174.645 176.300 0.034 0.000 1.275 87 M CA -0.814 54.542 55.300 0.093 0.000 0.829 87 M CB 2.975 35.619 32.600 0.074 0.000 1.727 87 M HN 0.448 nan 8.290 nan 0.000 0.459 88 K N -0.509 119.904 120.400 0.022 0.000 2.522 88 K HA 0.590 4.910 4.320 -0.000 0.000 0.275 88 K C -0.816 175.743 176.600 -0.068 0.000 1.006 88 K CA -0.860 55.408 56.287 -0.031 0.000 0.890 88 K CB 1.140 33.632 32.500 -0.013 0.000 1.475 88 K HN 0.852 nan 8.250 nan 0.000 0.441 89 N N -1.448 117.170 118.700 -0.137 0.000 2.829 89 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 89 N C -1.293 174.082 175.510 -0.225 0.000 1.090 89 N CA 1.468 54.426 53.050 -0.154 0.000 0.781 89 N CB -1.443 37.004 38.487 -0.066 0.000 1.124 89 N HN 0.938 nan 8.380 nan 0.000 0.559 90 A N -1.238 121.367 122.820 -0.359 0.000 2.590 90 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 90 A C -1.645 175.683 177.584 -0.426 0.000 1.046 90 A CA -0.758 51.065 52.037 -0.357 0.000 0.684 90 A CB 0.881 19.797 19.000 -0.140 0.000 1.279 90 A HN 0.042 nan 8.150 nan 0.000 0.415 91 Y N 0.019 120.336 120.300 0.028 0.000 2.549 91 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 91 Y C -1.773 174.140 175.900 0.021 0.000 1.053 91 Y CA -2.149 55.970 58.100 0.031 0.000 1.105 91 Y CB 1.128 39.620 38.460 0.054 0.000 1.258 91 Y HN 0.445 nan 8.280 nan 0.000 0.478 92 P HA -0.194 nan 4.420 nan 0.000 0.216 92 P C 1.732 179.089 177.300 0.094 0.000 1.150 92 P CA 1.631 64.792 63.100 0.103 0.000 0.843 92 P CB 0.288 32.038 31.700 0.084 0.000 0.787 93 I N -0.934 119.707 120.570 0.118 0.000 2.700 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.261 93 I C 0.947 177.124 176.117 0.099 0.000 1.219 93 I CA 1.579 62.932 61.300 0.089 0.000 1.463 93 I CB -0.215 37.830 38.000 0.075 0.000 1.092 93 I HN -0.021 nan 8.210 nan 0.000 0.452 94 N N -0.839 117.933 118.700 0.120 0.000 2.392 94 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 94 N C 1.272 176.805 175.510 0.038 0.000 1.066 94 N CA 0.871 53.972 53.050 0.086 0.000 0.895 94 N CB 0.642 39.181 38.487 0.088 0.000 0.988 94 N HN 0.363 nan 8.380 nan 0.000 0.457 95 V N -3.056 116.875 119.914 0.028 0.000 3.485 95 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 95 V C 1.408 177.503 176.094 0.001 0.000 1.495 95 V CA -0.057 62.238 62.300 -0.008 0.000 1.018 95 V CB -0.433 31.361 31.823 -0.049 0.000 0.818 95 V HN 0.070 nan 8.190 nan 0.000 0.436 96 L N 1.078 122.315 121.223 0.023 0.000 2.042 96 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 96 L C 2.582 179.469 176.870 0.028 0.000 1.076 96 L CA 2.263 57.121 54.840 0.031 0.000 0.749 96 L CB -0.761 41.320 42.059 0.037 0.000 0.893 96 L HN 0.387 nan 8.230 nan 0.000 0.432 97 N N -0.710 118.003 118.700 0.023 0.000 2.166 97 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 97 N C 1.817 177.338 175.510 0.018 0.000 1.019 97 N CA 1.613 54.675 53.050 0.021 0.000 0.856 97 N CB -0.482 38.016 38.487 0.019 0.000 0.993 97 N HN 0.243 nan 8.380 nan 0.000 0.426 98 T N 1.310 115.868 114.554 0.008 0.000 2.746 98 T HA 0.006 4.355 4.350 -0.000 0.000 0.267 98 T C 2.018 176.727 174.700 0.015 0.000 1.039 98 T CA 0.755 62.856 62.100 0.002 0.000 1.142 98 T CB -0.131 68.721 68.868 -0.027 0.000 0.866 98 T HN 0.196 nan 8.240 nan 0.000 0.444 99 I N 0.511 121.085 120.570 0.007 0.000 2.202 99 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 99 I C 2.489 178.646 176.117 0.067 0.000 1.091 99 I CA 1.249 62.557 61.300 0.014 0.000 1.368 99 I CB -0.294 37.730 38.000 0.040 0.000 1.058 99 I HN 0.142 nan 8.210 nan 0.000 0.410 100 K N 0.571 121.008 120.400 0.062 0.000 2.209 100 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 100 K C 1.718 178.351 176.600 0.056 0.000 1.048 100 K CA 1.389 57.713 56.287 0.061 0.000 0.940 100 K CB -0.279 32.246 32.500 0.042 0.000 0.729 100 K HN 0.192 nan 8.250 nan 0.000 0.451 101 N N 0.506 119.235 118.700 0.049 0.000 2.494 101 N HA -0.124 4.616 4.740 -0.000 0.000 0.182 101 N C 0.127 175.655 175.510 0.031 0.000 1.076 101 N CA 0.296 53.364 53.050 0.030 0.000 0.908 101 N CB 0.082 38.579 38.487 0.017 0.000 0.967 101 N HN 0.149 nan 8.380 nan 0.000 0.449 102 H N 1.249 120.310 119.070 -0.016 0.000 2.803 102 H HA 0.056 4.612 4.556 -0.000 0.000 0.330 102 H C -1.523 173.811 175.328 0.010 0.000 1.057 102 H CA -1.149 54.889 56.048 -0.015 0.000 1.458 102 H CB 1.337 31.061 29.762 -0.064 0.000 1.470 102 H HN 0.200 nan 8.280 nan 0.000 0.560 103 P HA -0.089 nan 4.420 nan 0.000 0.225 103 P C 0.537 177.881 177.300 0.075 0.000 1.148 103 P CA 1.068 64.112 63.100 -0.094 0.000 0.779 103 P CB 0.263 31.871 31.700 -0.154 0.000 0.780 104 A N -0.614 122.394 122.820 0.314 0.000 2.430 104 A HA 0.314 4.633 4.320 -0.000 0.000 0.243 104 A C 0.663 178.366 177.584 0.197 0.000 1.254 104 A CA -0.089 52.121 52.037 0.289 0.000 0.914 104 A CB 0.090 19.333 19.000 0.406 0.000 0.998 104 A HN 0.026 nan 8.150 nan 0.000 0.515 105 V N 0.402 120.439 119.914 0.205 0.000 2.407 105 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 105 V C 1.237 177.405 176.094 0.123 0.000 1.037 105 V CA 0.323 62.715 62.300 0.154 0.000 0.900 105 V CB 1.072 32.975 31.823 0.133 0.000 0.983 105 V HN 0.442 nan 8.190 nan 0.000 0.459 106 A N 5.457 128.345 122.820 0.114 0.000 1.871 106 A HA 0.453 4.773 4.320 -0.000 0.000 0.211 106 A C 0.579 178.171 177.584 0.013 0.000 1.207 106 A CA 1.288 53.354 52.037 0.049 0.000 0.620 106 A CB 0.052 19.070 19.000 0.030 0.000 0.860 106 A HN 0.930 nan 8.150 nan 0.000 0.450 107 M N -2.699 116.886 119.600 -0.025 0.000 2.773 107 M HA 0.676 5.156 4.480 -0.000 0.000 0.270 107 M C -1.629 174.561 176.300 -0.183 0.000 1.238 107 M CA -0.424 54.808 55.300 -0.113 0.000 0.832 107 M CB 1.096 33.571 32.600 -0.209 0.000 1.672 107 M HN -0.040 nan 8.290 nan 0.000 0.480 108 I N 1.913 122.378 120.570 -0.175 0.000 2.410 108 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 108 I C -0.493 175.524 176.117 -0.167 0.000 1.009 108 I CA -0.630 60.579 61.300 -0.153 0.000 1.111 108 I CB 1.563 39.566 38.000 0.005 0.000 1.262 108 I HN 0.755 nan 8.210 nan 0.000 0.443 109 Y N 4.761 125.036 120.300 -0.042 0.000 2.200 109 Y HA 0.099 4.649 4.550 -0.000 0.000 0.290 109 Y C 1.585 177.534 175.900 0.082 0.000 1.137 109 Y CA 0.957 59.065 58.100 0.013 0.000 1.163 109 Y CB -0.055 38.411 38.460 0.011 0.000 0.988 109 Y HN 0.633 nan 8.280 nan 0.000 0.518 110 G N -1.932 107.029 108.800 0.268 0.000 2.466 110 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 110 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 110 G C -2.030 172.973 174.900 0.171 0.000 1.460 110 G CA -0.265 45.006 45.100 0.285 0.000 0.791 110 G HN 0.304 nan 8.290 nan 0.000 0.505 111 A N -0.379 122.534 122.820 0.155 0.000 2.513 111 A HA 1.055 5.375 4.320 -0.000 0.000 0.296 111 A C -0.178 177.450 177.584 0.073 0.000 1.052 111 A CA 0.517 52.568 52.037 0.023 0.000 0.714 111 A CB 1.256 20.275 19.000 0.032 0.000 1.279 111 A HN 2.581 nan 8.150 nan 0.000 0.397 112 S N 1.047 116.749 115.700 0.002 0.000 2.655 112 S HA 0.462 4.932 4.470 -0.000 0.000 0.263 112 S C -0.256 174.370 174.600 0.043 0.000 1.091 112 S CA 0.228 58.475 58.200 0.078 0.000 0.865 112 S CB 0.360 63.672 63.200 0.186 0.000 1.146 112 S HN 1.475 nan 8.310 nan 0.000 0.482 113 E N 0.114 120.366 120.200 0.086 0.000 2.583 113 E HA 0.335 4.685 4.350 -0.000 0.000 0.213 113 E C -0.030 176.630 176.600 0.100 0.000 0.989 113 E CA -0.674 55.772 56.400 0.077 0.000 0.991 113 E CB -0.052 29.700 29.700 0.086 0.000 1.040 113 E HN 0.408 nan 8.360 nan 0.000 0.481 114 N N 2.416 121.202 118.700 0.143 0.000 2.354 114 N HA 0.163 4.903 4.740 -0.000 0.000 0.246 114 N C -2.394 173.219 175.510 0.171 0.000 1.285 114 N CA -1.628 51.505 53.050 0.139 0.000 0.925 114 N CB 0.041 38.611 38.487 0.138 0.000 1.174 114 N HN 0.007 nan 8.380 nan 0.000 0.478 115 P HA 0.115 nan 4.420 nan 0.000 0.268 115 P C -0.932 176.469 177.300 0.170 0.000 1.204 115 P CA 0.455 63.622 63.100 0.112 0.000 0.768 115 P CB 0.204 31.938 31.700 0.056 0.000 0.842 116 F N 2.823 122.774 119.950 0.002 0.000 2.551 116 F HA 0.415 4.942 4.527 -0.000 0.000 0.316 116 F C -0.227 175.566 175.800 -0.012 0.000 1.089 116 F CA -0.354 57.645 58.000 -0.003 0.000 0.915 116 F CB 1.938 40.939 39.000 0.002 0.000 1.186 116 F HN 0.243 nan 8.300 nan 0.000 0.456 117 Q N 3.377 123.083 119.800 -0.157 0.000 2.423 117 Q HA 0.687 5.027 4.340 -0.000 0.000 0.278 117 Q C -1.687 174.253 176.000 -0.101 0.000 1.097 117 Q CA -1.275 54.492 55.803 -0.060 0.000 0.809 117 Q CB 3.256 31.934 28.738 -0.099 0.000 1.391 117 Q HN 0.409 nan 8.270 nan 0.000 0.428 118 V N 2.813 122.720 119.914 -0.011 0.000 2.444 118 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 118 V C -0.420 175.629 176.094 -0.075 0.000 1.022 118 V CA -0.580 61.695 62.300 -0.042 0.000 0.850 118 V CB 1.415 33.233 31.823 -0.008 0.000 0.992 118 V HN 0.642 nan 8.190 nan 0.000 0.426 119 I N 5.420 125.929 120.570 -0.102 0.000 2.325 119 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 119 I C -0.431 175.634 176.117 -0.087 0.000 1.019 119 I CA -0.376 60.875 61.300 -0.082 0.000 1.302 119 I CB 1.392 39.346 38.000 -0.077 0.000 1.401 119 I HN 0.272 nan 8.210 nan 0.000 0.485 120 V N 5.697 125.572 119.914 -0.064 0.000 2.555 120 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 120 V C 0.238 176.310 176.094 -0.037 0.000 1.038 120 V CA -0.623 61.643 62.300 -0.058 0.000 0.887 120 V CB 1.731 33.523 31.823 -0.051 0.000 0.991 120 V HN 0.838 nan 8.190 nan 0.000 0.434 121 A N 3.386 126.189 122.820 -0.030 0.000 2.325 121 A HA 0.826 5.146 4.320 -0.000 0.000 0.333 121 A C -0.434 177.144 177.584 -0.011 0.000 1.155 121 A CA -0.531 51.495 52.037 -0.017 0.000 0.814 121 A CB 1.169 20.162 19.000 -0.011 0.000 1.206 121 A HN 0.867 nan 8.150 nan 0.000 0.482 122 E N 0.709 120.905 120.200 -0.008 0.000 2.234 122 E HA 0.551 4.901 4.350 -0.000 0.000 0.266 122 E C -0.220 176.380 176.600 -0.001 0.000 0.877 122 E CA -0.438 55.959 56.400 -0.004 0.000 0.758 122 E CB 1.613 31.310 29.700 -0.005 0.000 1.170 122 E HN 0.836 nan 8.360 nan 0.000 0.415 123 T N 0.085 114.640 114.554 0.002 0.000 2.768 123 T HA 0.225 4.575 4.350 -0.000 0.000 0.268 123 T C 1.107 175.809 174.700 0.003 0.000 0.969 123 T CA -0.481 61.620 62.100 0.003 0.000 1.008 123 T CB 1.015 69.886 68.868 0.006 0.000 1.371 123 T HN 0.510 nan 8.240 nan 0.000 0.587 124 E N 0.151 120.353 120.200 0.003 0.000 2.358 124 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 124 E C 1.766 178.368 176.600 0.003 0.000 1.010 124 E CA 0.603 57.005 56.400 0.003 0.000 0.856 124 E CB -0.476 29.225 29.700 0.003 0.000 0.795 124 E HN 0.505 nan 8.360 nan 0.000 0.504 125 L N 0.234 121.460 121.223 0.004 0.000 2.071 125 L HA 0.311 4.651 4.340 -0.000 0.000 0.201 125 L C 1.108 177.980 176.870 0.003 0.000 1.076 125 L CA 1.984 56.827 54.840 0.004 0.000 0.755 125 L CB -0.146 41.917 42.059 0.006 0.000 0.915 125 L HN 0.239 nan 8.230 nan 0.000 0.445 126 G N -1.556 107.247 108.800 0.004 0.000 2.604 126 G HA2 0.425 4.385 3.960 -0.000 0.000 0.242 126 G HA3 0.425 4.385 3.960 -0.000 0.000 0.242 126 G C -1.287 173.615 174.900 0.004 0.000 1.208 126 G CA -0.837 44.265 45.100 0.004 0.000 0.912 126 G HN 0.079 nan 8.290 nan 0.000 0.502 127 R N -0.883 119.620 120.500 0.005 0.000 2.892 127 R HA 0.815 5.155 4.340 -0.000 0.000 0.265 127 R C -0.829 175.476 176.300 0.007 0.000 1.025 127 R CA -0.367 55.734 56.100 0.002 0.000 0.982 127 R CB 2.301 32.599 30.300 -0.004 0.000 1.185 127 R HN 0.877 nan 8.270 nan 0.000 0.484 128 A N 0.975 123.793 122.820 -0.003 0.000 2.427 128 A HA 0.450 4.770 4.320 -0.000 0.000 0.298 128 A C -1.103 176.456 177.584 -0.042 0.000 1.036 128 A CA -0.651 51.387 52.037 0.003 0.000 0.701 128 A CB 1.609 20.622 19.000 0.021 0.000 1.250 128 A HN 0.398 nan 8.150 nan 0.000 0.412 129 V N 3.918 123.778 119.914 -0.090 0.000 2.439 129 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 129 V C 1.257 177.261 176.094 -0.150 0.000 1.040 129 V CA 0.686 62.840 62.300 -0.244 0.000 1.002 129 V CB 0.415 31.831 31.823 -0.678 0.000 1.000 129 V HN 0.818 nan 8.190 nan 0.000 0.477 130 I N 2.215 122.722 120.570 -0.104 0.000 3.968 130 I HA 0.691 4.861 4.170 -0.000 0.000 0.328 130 I C 0.748 176.848 176.117 -0.029 0.000 1.290 130 I CA 0.306 61.587 61.300 -0.032 0.000 1.163 130 I CB 0.372 38.360 38.000 -0.020 0.000 1.024 130 I HN 0.635 nan 8.210 nan 0.000 0.413 131 G N 0.998 109.744 108.800 -0.090 0.000 2.325 131 G HA2 0.447 4.407 3.960 -0.000 0.000 0.297 131 G HA3 0.447 4.407 3.960 -0.000 0.000 0.297 131 G C -1.537 173.294 174.900 -0.115 0.000 1.448 131 G CA -0.052 45.013 45.100 -0.059 0.000 0.838 131 G HN 0.454 nan 8.290 nan 0.000 0.579 132 V N -2.325 117.522 119.914 -0.112 0.000 2.709 132 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 132 V C -0.486 175.398 176.094 -0.350 0.000 1.062 132 V CA -1.099 61.054 62.300 -0.245 0.000 0.901 132 V CB 1.691 33.402 31.823 -0.187 0.000 1.003 132 V HN 0.972 nan 8.190 nan 0.000 0.425 133 V N 3.548 123.182 119.914 -0.467 0.000 2.320 133 V HA 0.349 4.469 4.120 -0.000 0.000 0.265 133 V C -0.019 175.705 176.094 -0.617 0.000 1.048 133 V CA 0.092 62.163 62.300 -0.382 0.000 0.865 133 V CB 0.807 32.484 31.823 -0.242 0.000 1.043 133 V HN 1.004 nan 8.190 nan 0.000 0.474 134 D N 4.896 124.999 120.400 -0.494 0.000 2.522 134 D HA 0.470 5.110 4.640 -0.000 0.000 0.218 134 D C 0.719 176.946 176.300 -0.122 0.000 1.149 134 D CA 1.268 55.036 54.000 -0.387 0.000 0.981 134 D CB 0.606 41.334 40.800 -0.120 0.000 1.041 134 D HN 0.811 nan 8.370 nan 0.000 0.518 135 G N 2.956 111.702 108.800 -0.091 0.000 2.741 135 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.222 135 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.222 135 G C -0.144 174.731 174.900 -0.042 0.000 1.364 135 G CA -0.646 44.440 45.100 -0.024 0.000 0.866 135 G HN 0.523 nan 8.290 nan 0.000 0.555 136 K N 0.073 120.461 120.400 -0.021 0.000 2.230 136 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 136 K C 0.831 177.416 176.600 -0.026 0.000 1.008 136 K CA 0.238 56.511 56.287 -0.023 0.000 0.910 136 K CB 0.692 33.185 32.500 -0.012 0.000 0.994 136 K HN 1.061 nan 8.250 nan 0.000 0.495 137 A N 0.987 123.791 122.820 -0.027 0.000 2.304 137 A HA 0.532 4.852 4.320 -0.000 0.000 0.301 137 A C -0.352 177.222 177.584 -0.017 0.000 1.132 137 A CA -0.558 51.464 52.037 -0.025 0.000 0.819 137 A CB 0.773 19.757 19.000 -0.027 0.000 1.094 137 A HN 0.733 nan 8.150 nan 0.000 0.492 138 A N 1.444 124.255 122.820 -0.015 0.000 2.425 138 A HA 0.469 4.789 4.320 -0.000 0.000 0.249 138 A C 0.521 178.098 177.584 -0.011 0.000 1.084 138 A CA 0.101 52.131 52.037 -0.011 0.000 0.781 138 A CB -0.169 18.825 19.000 -0.010 0.000 1.019 138 A HN 1.179 nan 8.150 nan 0.000 0.490 139 N N -0.215 118.480 118.700 -0.009 0.000 2.116 139 N HA 0.159 4.899 4.740 -0.000 0.000 0.230 139 N C -0.811 174.695 175.510 -0.007 0.000 1.326 139 N CA -0.202 52.843 53.050 -0.008 0.000 0.867 139 N CB 0.692 39.175 38.487 -0.008 0.000 1.174 139 N HN 0.332 nan 8.380 nan 0.000 0.506 140 K N 0.796 121.192 120.400 -0.006 0.000 2.501 140 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 140 K C -0.963 175.634 176.600 -0.005 0.000 0.934 140 K CA -0.331 55.953 56.287 -0.005 0.000 0.797 140 K CB 2.575 35.072 32.500 -0.004 0.000 1.270 140 K HN 0.041 nan 8.250 nan 0.000 0.431 141 I N 2.714 123.281 120.570 -0.005 0.000 2.395 141 I HA 0.022 4.191 4.170 -0.000 0.000 0.289 141 I C 1.228 177.342 176.117 -0.005 0.000 1.023 141 I CA -0.357 60.940 61.300 -0.005 0.000 1.350 141 I CB 0.753 38.750 38.000 -0.005 0.000 1.409 141 I HN 0.561 nan 8.210 nan 0.000 0.507 142 E N 4.715 124.912 120.200 -0.005 0.000 2.467 142 E HA 0.042 4.392 4.350 -0.000 0.000 0.264 142 E C -0.237 176.361 176.600 -0.004 0.000 1.020 142 E CA -0.508 55.889 56.400 -0.005 0.000 0.945 142 E CB 0.530 30.226 29.700 -0.006 0.000 0.942 142 E HN 0.657 nan 8.360 nan 0.000 0.449 143 T N 0.470 115.022 114.554 -0.003 0.000 2.862 143 T HA 0.119 4.468 4.350 -0.000 0.000 0.276 143 T C 0.438 175.136 174.700 -0.003 0.000 0.974 143 T CA -0.296 61.802 62.100 -0.003 0.000 0.966 143 T CB 1.088 69.955 68.868 -0.002 0.000 1.072 143 T HN 0.448 nan 8.240 nan 0.000 0.538 144 D N -0.120 120.279 120.400 -0.002 0.000 2.144 144 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 144 D C 1.920 178.219 176.300 -0.002 0.000 0.984 144 D CA 1.135 55.134 54.000 -0.002 0.000 0.834 144 D CB -0.161 40.638 40.800 -0.002 0.000 0.955 144 D HN 0.780 nan 8.370 nan 0.000 0.465 145 E N 0.726 120.925 120.200 -0.001 0.000 2.106 145 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 145 E C 1.733 178.332 176.600 -0.001 0.000 0.984 145 E CA 1.170 57.569 56.400 -0.001 0.000 0.806 145 E CB -0.140 29.559 29.700 -0.000 0.000 0.750 145 E HN 0.327 nan 8.360 nan 0.000 0.458 146 Q N -0.134 119.665 119.800 -0.002 0.000 2.291 146 Q HA -0.071 4.269 4.340 -0.000 0.000 0.205 146 Q C 2.002 178.000 176.000 -0.003 0.000 0.970 146 Q CA 1.046 56.848 55.803 -0.002 0.000 0.876 146 Q CB 0.008 28.744 28.738 -0.003 0.000 0.935 146 Q HN 0.218 nan 8.270 nan 0.000 0.455 147 K N 0.965 121.362 120.400 -0.004 0.000 2.025 147 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 147 K C 1.946 178.544 176.600 -0.003 0.000 1.049 147 K CA 1.065 57.349 56.287 -0.005 0.000 0.933 147 K CB 0.019 32.517 32.500 -0.004 0.000 0.714 147 K HN 0.063 nan 8.250 nan 0.000 0.438 148 K N 1.080 121.479 120.400 -0.001 0.000 2.097 148 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 148 K C 1.998 178.598 176.600 0.001 0.000 1.049 148 K CA 1.378 57.666 56.287 0.000 0.000 0.933 148 K CB -0.008 32.492 32.500 0.001 0.000 0.717 148 K HN 0.256 nan 8.250 nan 0.000 0.442 149 E N 0.785 120.986 120.200 0.001 0.000 2.031 149 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 149 E C 2.121 178.722 176.600 0.002 0.000 0.994 149 E CA 1.399 57.800 56.400 0.002 0.000 0.800 149 E CB -0.147 29.553 29.700 0.001 0.000 0.752 149 E HN 0.381 nan 8.360 nan 0.000 0.447 150 R N 1.178 121.677 120.500 -0.002 0.000 2.092 150 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 150 R C 2.171 178.470 176.300 -0.002 0.000 1.119 150 R CA 1.175 57.273 56.100 -0.004 0.000 0.970 150 R CB -0.350 29.943 30.300 -0.011 0.000 0.864 150 R HN 0.003 nan 8.270 nan 0.000 0.440 151 R N 0.818 121.317 120.500 -0.001 0.000 2.115 151 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 151 R C 2.080 178.388 176.300 0.013 0.000 1.111 151 R CA 1.739 57.841 56.100 0.003 0.000 0.976 151 R CB -0.092 30.209 30.300 0.001 0.000 0.870 151 R HN 0.479 nan 8.270 nan 0.000 0.445 152 E N 0.327 120.534 120.200 0.012 0.000 2.107 152 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 152 E C 1.820 178.432 176.600 0.021 0.000 0.982 152 E CA 0.663 57.072 56.400 0.015 0.000 0.809 152 E CB 0.007 29.714 29.700 0.011 0.000 0.756 152 E HN 0.086 nan 8.360 nan 0.000 0.459 153 L N 0.736 121.970 121.223 0.018 0.000 2.056 153 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 153 L C 2.185 179.081 176.870 0.042 0.000 1.078 153 L CA 1.316 56.169 54.840 0.022 0.000 0.749 153 L CB -0.352 41.715 42.059 0.013 0.000 0.901 153 L HN -0.065 nan 8.230 nan 0.000 0.433 154 V N -0.143 119.798 119.914 0.044 0.000 2.332 154 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 154 V C 2.536 178.717 176.094 0.145 0.000 1.055 154 V CA 2.083 64.434 62.300 0.086 0.000 1.038 154 V CB -0.604 31.235 31.823 0.027 0.000 0.651 154 V HN 0.516 nan 8.190 nan 0.000 0.450 155 E N -0.159 120.093 120.200 0.087 0.000 2.072 155 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 155 E C 2.301 178.931 176.600 0.049 0.000 0.985 155 E CA 1.076 57.521 56.400 0.076 0.000 0.801 155 E CB -0.151 29.576 29.700 0.045 0.000 0.750 155 E HN 0.578 nan 8.360 nan 0.000 0.452 156 K N 0.590 121.013 120.400 0.038 0.000 2.147 156 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 156 K C 2.079 178.688 176.600 0.015 0.000 1.049 156 K CA 0.828 57.128 56.287 0.021 0.000 0.936 156 K CB -0.075 32.437 32.500 0.018 0.000 0.722 156 K HN 0.143 nan 8.250 nan 0.000 0.446 157 I N -0.348 120.245 120.570 0.039 0.000 2.454 157 I HA -0.173 3.996 4.170 -0.000 0.000 0.254 157 I C 1.487 177.564 176.117 -0.067 0.000 1.156 157 I CA 1.319 62.634 61.300 0.024 0.000 1.433 157 I CB 0.011 38.076 38.000 0.108 0.000 1.082 157 I HN 0.485 nan 8.210 nan 0.000 0.432 158 G N -0.912 107.832 108.800 -0.093 0.000 2.425 158 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.177 158 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.177 158 G C -0.073 174.643 174.900 -0.307 0.000 0.999 158 G CA -0.672 44.298 45.100 -0.216 0.000 0.723 158 G HN 0.188 nan 8.290 nan 0.000 0.491 159 Y N 2.047 122.344 120.300 -0.006 0.000 2.667 159 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 159 Y C 0.729 176.627 175.900 -0.003 0.000 1.303 159 Y CA 0.185 58.283 58.100 -0.004 0.000 1.769 159 Y CB 0.372 38.825 38.460 -0.011 0.000 1.804 159 Y HN 0.146 nan 8.280 nan 0.000 0.451 160 K N 3.012 123.445 120.400 0.055 0.000 2.523 160 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 160 K C -1.337 175.276 176.600 0.022 0.000 0.932 160 K CA -0.746 55.567 56.287 0.043 0.000 0.812 160 K CB 1.821 34.337 32.500 0.025 0.000 1.326 160 K HN 0.503 nan 8.250 nan 0.000 0.433 161 I N -0.590 119.995 120.570 0.026 0.000 2.846 161 I HA 0.528 4.698 4.170 -0.000 0.000 0.307 161 I C -0.415 175.709 176.117 0.013 0.000 1.053 161 I CA -0.948 60.363 61.300 0.017 0.000 1.050 161 I CB 1.849 39.863 38.000 0.023 0.000 1.239 161 I HN 0.448 nan 8.210 nan 0.000 0.439 162 D N 0.000 120.405 120.400 0.009 0.000 6.856 162 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 162 D CA 0.000 54.004 54.000 0.007 0.000 0.868 162 D CB 0.000 40.803 40.800 0.004 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683