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 2hgu_1_P DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.257 176.300 -0.072 0.000 0.893 6 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 6 R CB 0.000 30.261 30.300 -0.065 0.000 0.687 7 M N 0.994 120.512 119.600 -0.137 0.000 2.484 7 M HA 0.456 4.936 4.480 0.000 0.000 0.289 7 M C -1.174 175.226 176.300 0.167 0.000 1.206 7 M CA -0.281 55.040 55.300 0.035 0.000 0.892 7 M CB 1.710 34.372 32.600 0.103 0.000 1.712 7 M HN 0.735 nan 8.290 nan 0.000 0.462 8 K N 1.299 121.933 120.400 0.391 0.000 3.409 8 K HA 0.084 4.404 4.320 0.000 0.000 0.132 8 K C -1.334 175.251 176.600 -0.024 0.000 1.237 8 K CA -0.471 55.942 56.287 0.210 0.000 0.781 8 K CB -1.520 31.054 32.500 0.124 0.000 0.918 8 K HN 0.498 nan 8.250 nan 0.000 0.375 9 Y N 0.510 120.823 120.300 0.022 0.000 2.741 9 Y HA 0.145 4.695 4.550 0.000 0.000 0.351 9 Y C 0.379 176.268 175.900 -0.019 0.000 1.274 9 Y CA -0.421 57.669 58.100 -0.017 0.000 1.482 9 Y CB 0.196 38.660 38.460 0.007 0.000 1.357 9 Y HN 0.164 nan 8.280 nan 0.000 0.657 10 R N 0.334 120.878 120.500 0.073 0.000 2.670 10 R HA -0.260 4.080 4.340 0.000 0.000 0.240 10 R C 0.402 176.658 176.300 -0.073 0.000 0.829 10 R CA 0.996 57.098 56.100 0.003 0.000 0.606 10 R CB -1.044 29.287 30.300 0.053 0.000 1.372 10 R HN 0.786 nan 8.270 nan 0.000 0.525 11 K N 0.399 120.757 120.400 -0.070 0.000 2.617 11 K HA -0.172 4.148 4.320 0.000 0.000 0.324 11 K C 1.079 177.655 176.600 -0.040 0.000 0.794 11 K CA 1.403 57.653 56.287 -0.062 0.000 0.963 11 K CB 0.061 32.545 32.500 -0.026 0.000 0.779 11 K HN 0.434 nan 8.250 nan 0.000 0.852 12 Q N -2.180 117.612 119.800 -0.013 0.000 2.135 12 Q HA 0.085 4.425 4.340 0.000 0.000 0.175 12 Q C -0.746 175.259 176.000 0.009 0.000 0.703 12 Q CA 0.328 56.126 55.803 -0.007 0.000 0.834 12 Q CB 0.672 29.402 28.738 -0.013 0.000 1.229 12 Q HN 0.507 nan 8.270 nan 0.000 0.388 13 Q N 0.069 119.881 119.800 0.020 0.000 2.496 13 Q HA 0.491 4.831 4.340 0.000 0.000 0.286 13 Q C 0.785 176.819 176.000 0.056 0.000 1.103 13 Q CA -0.694 55.129 55.803 0.033 0.000 0.813 13 Q CB 1.218 29.974 28.738 0.031 0.000 1.444 13 Q HN 0.005 nan 8.270 nan 0.000 0.443 14 R N 0.230 120.762 120.500 0.054 0.000 2.104 14 R HA 0.135 4.475 4.340 0.000 0.000 0.219 14 R C 0.712 177.065 176.300 0.089 0.000 1.150 14 R CA 1.224 57.364 56.100 0.066 0.000 0.900 14 R CB -0.822 29.505 30.300 0.045 0.000 0.804 14 R HN 0.694 nan 8.270 nan 0.000 0.448 15 G N 1.063 109.901 108.800 0.063 0.000 2.739 15 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 15 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 15 G C -0.116 174.806 174.900 0.037 0.000 1.444 15 G CA -0.730 44.404 45.100 0.057 0.000 1.144 15 G HN -0.054 nan 8.290 nan 0.000 0.550 16 R N 0.959 121.485 120.500 0.044 0.000 0.865 16 R HA 0.513 4.853 4.340 0.000 0.000 0.047 16 R C 0.147 176.464 176.300 0.028 0.000 0.427 16 R CA 0.125 56.250 56.100 0.041 0.000 2.156 16 R CB -1.001 29.336 30.300 0.062 0.000 0.472 16 R HN 0.417 nan 8.270 nan 0.000 0.800 17 L N -1.334 119.920 121.223 0.051 0.000 2.912 17 L HA 0.332 4.672 4.340 0.000 0.000 0.233 17 L C -1.189 175.762 176.870 0.136 0.000 1.105 17 L CA -0.779 54.095 54.840 0.056 0.000 1.336 17 L CB 0.206 42.286 42.059 0.036 0.000 1.612 17 L HN 0.261 nan 8.230 nan 0.000 0.441 18 K N 0.127 120.595 120.400 0.113 0.000 2.270 18 K HA 0.844 5.164 4.320 0.000 0.000 0.255 18 K C -0.121 176.511 176.600 0.052 0.000 0.936 18 K CA -0.114 56.267 56.287 0.156 0.000 0.809 18 K CB 2.034 34.609 32.500 0.126 0.000 1.131 18 K HN 0.719 nan 8.250 nan 0.000 0.427 19 G N 0.504 109.297 108.800 -0.011 0.000 3.791 19 G HA2 0.347 4.307 3.960 0.000 0.000 0.117 19 G HA3 0.347 4.307 3.960 0.000 0.000 0.117 19 G C -0.775 174.057 174.900 -0.114 0.000 1.177 19 G CA 0.567 45.629 45.100 -0.064 0.000 1.242 19 G HN 0.919 nan 8.290 nan 0.000 0.502 20 A N -1.263 121.442 122.820 -0.192 0.000 2.410 20 A HA 0.257 4.577 4.320 0.000 0.000 0.677 20 A C 0.705 178.216 177.584 -0.122 0.000 0.182 20 A CA 2.046 53.961 52.037 -0.203 0.000 0.178 20 A CB -1.298 17.530 19.000 -0.286 0.000 3.914 20 A HN 2.018 nan 8.150 nan 0.000 0.540 21 T N -0.108 114.380 114.554 -0.109 0.000 3.285 21 T HA 0.390 4.740 4.350 0.000 0.000 0.263 21 T C 0.050 174.716 174.700 -0.057 0.000 0.836 21 T CA 1.910 63.967 62.100 -0.071 0.000 0.849 21 T CB -0.392 68.444 68.868 -0.053 0.000 1.252 21 T HN 2.299 nan 8.240 nan 0.000 0.617 22 K N -1.147 119.216 120.400 -0.062 0.000 3.727 22 K HA 0.575 4.895 4.320 0.000 0.000 0.423 22 K C -0.117 176.455 176.600 -0.046 0.000 1.036 22 K CA 0.286 56.546 56.287 -0.045 0.000 0.806 22 K CB 0.033 32.519 32.500 -0.024 0.000 1.515 22 K HN 0.172 nan 8.250 nan 0.000 0.545 23 G N -1.159 107.624 108.800 -0.027 0.000 3.394 23 G HA2 0.474 4.434 3.960 0.000 0.000 0.153 23 G HA3 0.474 4.434 3.960 0.000 0.000 0.153 23 G C 0.104 175.013 174.900 0.014 0.000 1.355 23 G CA 0.277 45.362 45.100 -0.024 0.000 1.281 23 G HN 1.593 nan 8.290 nan 0.000 0.738 24 G N 1.192 109.989 108.800 -0.005 0.000 3.669 24 G HA2 0.363 4.323 3.960 0.000 0.000 0.230 24 G HA3 0.363 4.323 3.960 0.000 0.000 0.230 24 G C -1.481 173.266 174.900 -0.255 0.000 2.671 24 G CA 0.142 45.298 45.100 0.092 0.000 0.975 24 G HN 0.599 nan 8.290 nan 0.000 0.448 25 D N 0.421 120.417 120.400 -0.673 0.000 2.757 25 D HA 0.621 5.261 4.640 0.000 0.000 0.249 25 D C 0.168 175.730 176.300 -1.230 0.000 1.168 25 D CA -0.765 52.511 54.000 -1.208 0.000 0.870 25 D CB 1.504 41.951 40.800 -0.590 0.000 1.411 25 D HN 0.325 nan 8.370 nan 0.000 0.525 26 Y N -0.935 119.285 120.300 -0.134 0.000 2.633 26 Y HA 0.124 4.674 4.550 0.000 0.000 0.298 26 Y C 1.164 177.032 175.900 -0.052 0.000 0.951 26 Y CA -0.457 57.582 58.100 -0.102 0.000 1.079 26 Y CB -0.801 37.638 38.460 -0.034 0.000 1.430 26 Y HN 0.257 nan 8.280 nan 0.000 0.590 27 V N 2.025 122.199 119.914 0.434 0.000 2.270 27 V HA 0.463 4.583 4.120 0.000 0.000 0.218 27 V C 0.909 177.210 176.094 0.345 0.000 0.997 27 V CA 2.183 64.739 62.300 0.427 0.000 1.019 27 V CB 0.263 32.420 31.823 0.557 0.000 0.657 27 V HN 1.029 nan 8.190 nan 0.000 0.470 28 A N -2.807 120.395 122.820 0.637 0.000 2.306 28 A HA 0.480 4.800 4.320 0.000 0.000 0.289 28 A C -0.659 177.439 177.584 0.856 0.000 0.993 28 A CA 0.272 52.775 52.037 0.778 0.000 0.548 28 A CB -0.672 18.553 19.000 0.376 0.000 1.524 28 A HN 0.930 nan 8.150 nan 0.000 0.627 29 F N -1.673 118.438 119.950 0.270 0.000 3.301 29 F HA 0.391 4.918 4.527 -0.000 0.000 0.381 29 F C 1.254 177.147 175.800 0.155 0.000 1.186 29 F CA 0.523 58.555 58.000 0.053 0.000 0.840 29 F CB 1.189 40.022 39.000 -0.279 0.000 1.710 29 F HN 1.399 nan 8.300 nan 0.000 0.489 30 G N -1.062 107.923 108.800 0.309 0.000 3.842 30 G HA2 0.125 4.085 3.960 0.000 0.000 0.153 30 G HA3 0.125 4.085 3.960 0.000 0.000 0.153 30 G C -0.063 175.097 174.900 0.433 0.000 1.165 30 G CA 0.456 45.686 45.100 0.216 0.000 0.819 30 G HN 0.030 nan 8.290 nan 0.000 0.717 31 D N -1.351 119.266 120.400 0.362 0.000 3.044 31 D HA -0.122 4.518 4.640 0.000 0.000 0.206 31 D C -0.641 175.695 176.300 0.060 0.000 1.053 31 D CA 0.708 54.807 54.000 0.165 0.000 0.990 31 D CB -1.610 39.205 40.800 0.025 0.000 1.078 31 D HN 0.470 nan 8.370 nan 0.000 0.433 32 Y N 0.590 120.940 120.300 0.084 0.000 2.888 32 Y HA 0.550 5.100 4.550 0.000 0.000 0.341 32 Y C 1.453 177.437 175.900 0.141 0.000 1.241 32 Y CA -0.867 57.293 58.100 0.100 0.000 1.440 32 Y CB 0.724 39.236 38.460 0.085 0.000 1.517 32 Y HN -0.036 nan 8.280 nan 0.000 0.518 33 G N 2.899 111.831 108.800 0.220 0.000 2.365 33 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 33 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 33 G C -0.619 174.352 174.900 0.118 0.000 1.128 33 G CA -0.507 44.694 45.100 0.169 0.000 0.971 33 G HN 0.506 nan 8.290 nan 0.000 0.422 34 L N 3.181 124.469 121.223 0.108 0.000 2.301 34 L HA 0.539 4.879 4.340 0.000 0.000 0.278 34 L C -0.225 176.643 176.870 -0.002 0.000 1.022 34 L CA -0.915 53.968 54.840 0.072 0.000 0.854 34 L CB 1.655 43.783 42.059 0.116 0.000 1.226 34 L HN 0.252 nan 8.230 nan 0.000 0.429 35 V N 2.703 122.607 119.914 -0.015 0.000 2.588 35 V HA 0.837 4.957 4.120 0.000 0.000 0.304 35 V C 0.511 176.583 176.094 -0.038 0.000 1.042 35 V CA -0.347 61.917 62.300 -0.059 0.000 0.877 35 V CB 1.828 33.609 31.823 -0.070 0.000 0.996 35 V HN 0.861 nan 8.190 nan 0.000 0.425 36 A N 5.829 128.617 122.820 -0.052 0.000 2.364 36 A HA 0.602 4.922 4.320 0.000 0.000 0.258 36 A C 0.446 178.012 177.584 -0.030 0.000 1.131 36 A CA 0.536 52.553 52.037 -0.033 0.000 0.800 36 A CB 0.341 19.318 19.000 -0.039 0.000 1.086 36 A HN 1.002 nan 8.150 nan 0.000 0.508 37 L N -2.951 118.259 121.223 -0.022 0.000 2.884 37 L HA 0.228 4.568 4.340 0.000 0.000 0.155 37 L C 0.208 177.067 176.870 -0.018 0.000 1.296 37 L CA 0.009 54.838 54.840 -0.018 0.000 0.946 37 L CB -0.165 41.888 42.059 -0.009 0.000 1.862 37 L HN 0.569 nan 8.230 nan 0.000 0.529 38 E N 0.959 121.151 120.200 -0.014 0.000 2.947 38 E HA 0.231 4.581 4.350 0.000 0.000 0.229 38 E C -2.241 174.351 176.600 -0.013 0.000 1.158 38 E CA -1.299 55.092 56.400 -0.015 0.000 1.441 38 E CB 0.520 30.215 29.700 -0.010 0.000 1.414 38 E HN 0.261 nan 8.360 nan 0.000 0.432 39 P HA 0.594 nan 4.420 nan 0.000 0.310 39 P C -0.182 177.103 177.300 -0.024 0.000 1.384 39 P CA -0.136 62.958 63.100 -0.010 0.000 0.858 39 P CB 0.689 32.387 31.700 -0.004 0.000 2.156 40 A N -3.898 118.898 122.820 -0.041 0.000 3.790 40 A HA 0.127 4.447 4.320 0.000 0.000 0.080 40 A C -1.096 176.425 177.584 -0.106 0.000 1.311 40 A CA -0.653 51.314 52.037 -0.117 0.000 1.501 40 A CB -1.126 17.860 19.000 -0.024 0.000 1.478 40 A HN 0.261 nan 8.150 nan 0.000 0.670 41 W N -0.158 121.161 121.300 0.032 0.000 1.902 41 W HA 0.526 5.186 4.660 -0.000 0.000 0.360 41 W C -0.062 176.504 176.519 0.078 0.000 1.414 41 W CA 0.669 58.059 57.345 0.076 0.000 1.457 41 W CB 0.811 30.343 29.460 0.121 0.000 1.279 41 W HN 0.595 nan 8.180 nan 0.000 0.665 42 I N 2.094 122.929 120.570 0.443 0.000 2.686 42 I HA -0.053 4.117 4.170 0.000 0.000 0.280 42 I C 0.031 176.256 176.117 0.180 0.000 1.322 42 I CA -0.329 61.112 61.300 0.235 0.000 1.107 42 I CB 0.686 38.770 38.000 0.140 0.000 1.366 42 I HN 0.364 nan 8.210 nan 0.000 0.443 43 T N 5.423 120.029 114.554 0.088 0.000 2.765 43 T HA 0.173 4.522 4.350 0.000 0.000 0.275 43 T C 1.501 176.180 174.700 -0.035 0.000 1.007 43 T CA 0.883 62.954 62.100 -0.048 0.000 1.175 43 T CB 0.618 69.440 68.868 -0.077 0.000 0.993 43 T HN 0.783 nan 8.240 nan 0.000 0.510 44 A N 4.579 127.358 122.820 -0.069 0.000 1.849 44 A HA -0.176 4.144 4.320 0.000 0.000 0.217 44 A C 2.324 179.881 177.584 -0.045 0.000 1.202 44 A CA 2.202 54.213 52.037 -0.043 0.000 0.629 44 A CB -1.182 17.792 19.000 -0.043 0.000 0.834 44 A HN 0.876 nan 8.150 nan 0.000 0.447 45 Q N -0.634 119.130 119.800 -0.059 0.000 2.028 45 Q HA -0.322 4.018 4.340 0.000 0.000 0.213 45 Q C 2.208 178.193 176.000 -0.026 0.000 1.017 45 Q CA 2.468 58.244 55.803 -0.043 0.000 0.875 45 Q CB -0.777 27.928 28.738 -0.055 0.000 0.962 45 Q HN 0.850 nan 8.270 nan 0.000 0.413 46 Q N -0.097 119.689 119.800 -0.024 0.000 2.047 46 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 46 Q C 2.030 178.034 176.000 0.006 0.000 1.005 46 Q CA 2.135 57.935 55.803 -0.005 0.000 0.866 46 Q CB -0.384 28.356 28.738 0.004 0.000 0.938 46 Q HN 0.492 nan 8.270 nan 0.000 0.414 47 I N 1.172 121.746 120.570 0.007 0.000 2.093 47 I HA -0.414 3.756 4.170 0.000 0.000 0.239 47 I C 2.449 178.573 176.117 0.013 0.000 1.026 47 I CA 1.962 63.270 61.300 0.013 0.000 1.295 47 I CB -0.736 37.264 38.000 -0.000 0.000 1.007 47 I HN 0.372 nan 8.210 nan 0.000 0.401 48 E N 1.450 121.649 120.200 -0.002 0.000 2.065 48 E HA -0.332 4.018 4.350 0.000 0.000 0.201 48 E C 2.246 178.856 176.600 0.016 0.000 1.016 48 E CA 1.687 58.090 56.400 0.004 0.000 0.818 48 E CB -1.085 28.612 29.700 -0.006 0.000 0.749 48 E HN 0.594 nan 8.360 nan 0.000 0.453 49 A N 2.346 125.172 122.820 0.010 0.000 1.893 49 A HA -0.312 4.008 4.320 0.000 0.000 0.222 49 A C 2.597 180.196 177.584 0.024 0.000 1.309 49 A CA 3.660 55.705 52.037 0.013 0.000 0.681 49 A CB -1.288 17.718 19.000 0.010 0.000 0.842 49 A HN 0.418 nan 8.150 nan 0.000 0.468 50 A N 0.146 122.986 122.820 0.033 0.000 1.908 50 A HA -0.201 4.119 4.320 0.000 0.000 0.218 50 A C 2.162 179.783 177.584 0.062 0.000 1.181 50 A CA 2.489 54.554 52.037 0.046 0.000 0.627 50 A CB -0.649 18.384 19.000 0.055 0.000 0.818 50 A HN 0.826 nan 8.150 nan 0.000 0.445 51 R N -0.229 120.309 120.500 0.063 0.000 2.115 51 R HA -0.161 4.179 4.340 0.000 0.000 0.239 51 R C 1.701 178.054 176.300 0.089 0.000 1.133 51 R CA 2.430 58.578 56.100 0.081 0.000 0.935 51 R CB -1.299 29.034 30.300 0.055 0.000 0.853 51 R HN 0.202 nan 8.270 nan 0.000 0.433 52 V N 1.704 121.653 119.914 0.060 0.000 2.237 52 V HA -0.250 3.870 4.120 0.000 0.000 0.245 52 V C 2.813 178.941 176.094 0.057 0.000 1.046 52 V CA 2.066 64.399 62.300 0.055 0.000 1.007 52 V CB -1.300 30.542 31.823 0.032 0.000 0.638 52 V HN 0.674 nan 8.190 nan 0.000 0.445 53 A N 0.504 123.344 122.820 0.032 0.000 1.906 53 A HA -0.363 3.957 4.320 0.000 0.000 0.222 53 A C 2.231 179.818 177.584 0.004 0.000 1.282 53 A CA 3.108 55.147 52.037 0.003 0.000 0.675 53 A CB -0.709 18.288 19.000 -0.006 0.000 0.838 53 A HN 0.475 nan 8.150 nan 0.000 0.469 54 M N -0.769 118.855 119.600 0.039 0.000 2.126 54 M HA -0.141 4.339 4.480 0.000 0.000 0.259 54 M C 2.244 178.649 176.300 0.175 0.000 1.073 54 M CA 1.888 57.194 55.300 0.010 0.000 1.103 54 M CB -2.018 30.767 32.600 0.308 0.000 1.284 54 M HN 0.252 nan 8.290 nan 0.000 0.420 55 V N 1.450 121.542 119.914 0.297 0.000 2.280 55 V HA -0.352 3.768 4.120 0.000 0.000 0.258 55 V C 2.628 178.859 176.094 0.228 0.000 1.081 55 V CA 2.846 65.318 62.300 0.288 0.000 1.070 55 V CB -1.296 30.621 31.823 0.157 0.000 0.666 55 V HN 0.551 nan 8.190 nan 0.000 0.450 56 R N -0.310 120.271 120.500 0.136 0.000 2.140 56 R HA -0.026 4.314 4.340 0.000 0.000 0.213 56 R C 2.119 178.498 176.300 0.131 0.000 1.059 56 R CA 1.812 57.979 56.100 0.111 0.000 1.000 56 R CB -1.496 28.840 30.300 0.061 0.000 0.910 56 R HN 0.649 nan 8.270 nan 0.000 0.455 57 H N -0.376 118.645 119.070 -0.082 0.000 2.353 57 H HA -0.065 4.491 4.556 0.000 0.000 0.298 57 H C -0.090 175.172 175.328 -0.109 0.000 1.103 57 H CA 0.864 56.815 56.048 -0.162 0.000 1.293 57 H CB 0.009 29.576 29.762 -0.326 0.000 1.372 57 H HN 0.163 nan 8.280 nan 0.000 0.501 58 F N 2.971 122.969 119.950 0.079 0.000 2.521 58 F HA -0.032 4.495 4.527 0.000 0.000 0.384 58 F C 0.854 176.654 175.800 -0.001 0.000 1.148 58 F CA 0.490 58.486 58.000 -0.007 0.000 1.364 58 F CB -0.867 38.140 39.000 0.013 0.000 1.748 58 F HN 0.286 nan 8.300 nan 0.000 0.660 59 R N -0.406 120.175 120.500 0.136 0.000 3.729 59 R HA -0.357 3.983 4.340 0.000 0.000 0.254 59 R C -0.372 175.987 176.300 0.097 0.000 1.131 59 R CA 0.732 56.889 56.100 0.095 0.000 0.744 59 R CB -2.817 27.523 30.300 0.066 0.000 1.094 59 R HN 0.484 nan 8.270 nan 0.000 0.508 60 R N -2.736 117.842 120.500 0.129 0.000 2.717 60 R HA -0.052 4.288 4.340 0.000 0.000 0.298 60 R C 0.925 177.270 176.300 0.074 0.000 0.971 60 R CA 1.177 57.340 56.100 0.104 0.000 0.773 60 R CB -1.825 28.518 30.300 0.072 0.000 2.073 60 R HN 1.004 nan 8.270 nan 0.000 0.494 61 G N -0.178 108.664 108.800 0.071 0.000 2.302 61 G HA2 0.224 4.184 3.960 0.000 0.000 0.108 61 G HA3 0.224 4.184 3.960 0.000 0.000 0.108 61 G C 0.440 175.308 174.900 -0.054 0.000 0.930 61 G CA -0.130 44.978 45.100 0.013 0.000 1.168 61 G HN 0.992 nan 8.290 nan 0.000 0.398 62 G N 2.736 111.475 108.800 -0.101 0.000 2.424 62 G HA2 0.240 4.200 3.960 0.000 0.000 0.291 62 G HA3 0.240 4.200 3.960 0.000 0.000 0.291 62 G C 0.269 174.952 174.900 -0.361 0.000 0.712 62 G CA 0.370 45.339 45.100 -0.219 0.000 1.874 62 G HN 0.301 nan 8.290 nan 0.000 0.434 63 K N 2.760 123.022 120.400 -0.230 0.000 2.402 63 K HA 0.004 4.324 4.320 0.000 0.000 0.279 63 K C 1.712 178.162 176.600 -0.251 0.000 1.082 63 K CA -0.016 56.157 56.287 -0.189 0.000 1.080 63 K CB 0.248 32.716 32.500 -0.054 0.000 0.899 63 K HN 0.600 nan 8.250 nan 0.000 0.469 64 I N 0.399 120.811 120.570 -0.262 0.000 3.665 64 I HA -0.182 3.988 4.170 0.000 0.000 0.224 64 I C 1.403 177.581 176.117 0.102 0.000 1.375 64 I CA 0.216 61.388 61.300 -0.212 0.000 1.087 64 I CB 0.110 38.121 38.000 0.018 0.000 1.499 64 I HN 0.386 nan 8.210 nan 0.000 0.808 65 F N -0.695 119.203 119.950 -0.086 0.000 2.379 65 F HA 0.492 5.019 4.527 0.000 0.000 0.196 65 F C 0.975 176.785 175.800 0.017 0.000 1.142 65 F CA -0.273 57.707 58.000 -0.033 0.000 1.102 65 F CB 0.652 39.638 39.000 -0.023 0.000 1.438 65 F HN 0.372 nan 8.300 nan 0.000 0.569 66 I N -2.243 118.469 120.570 0.236 0.000 3.500 66 I HA 0.147 4.317 4.170 0.000 0.000 0.317 66 I C -0.577 175.672 176.117 0.221 0.000 1.322 66 I CA -0.522 60.868 61.300 0.150 0.000 1.175 66 I CB 1.002 39.044 38.000 0.069 0.000 1.105 66 I HN 0.447 nan 8.210 nan 0.000 0.392 67 R N -0.494 120.120 120.500 0.189 0.000 4.987 67 R HA 0.144 4.484 4.340 0.000 0.000 0.165 67 R C -0.661 175.747 176.300 0.179 0.000 0.877 67 R CA -0.770 55.500 56.100 0.283 0.000 0.546 67 R CB -0.623 29.802 30.300 0.210 0.000 2.069 67 R HN 0.197 nan 8.270 nan 0.000 0.346 68 I N 0.686 121.336 120.570 0.134 0.000 3.194 68 I HA 0.357 4.527 4.170 0.000 0.000 0.195 68 I C 0.298 176.568 176.117 0.255 0.000 1.367 68 I CA 0.644 62.033 61.300 0.148 0.000 0.832 68 I CB 0.080 38.133 38.000 0.089 0.000 1.698 68 I HN 0.380 nan 8.210 nan 0.000 0.987 69 F N 0.044 120.030 119.950 0.059 0.000 2.715 69 F HA 0.397 4.924 4.527 0.000 0.000 0.318 69 F C -2.014 173.852 175.800 0.111 0.000 1.141 69 F CA -1.397 56.648 58.000 0.075 0.000 0.950 69 F CB 1.741 40.776 39.000 0.057 0.000 1.374 69 F HN 0.212 nan 8.300 nan 0.000 0.477 70 P HA 0.034 nan 4.420 nan 0.000 0.242 70 P C -0.182 177.339 177.300 0.368 0.000 1.197 70 P CA 1.129 64.295 63.100 0.110 0.000 0.765 70 P CB 0.036 31.737 31.700 0.002 0.000 0.936 71 D N -1.127 119.548 120.400 0.459 0.000 4.334 71 D HA -0.266 4.374 4.640 0.000 0.000 0.351 71 D C 0.579 177.108 176.300 0.381 0.000 0.494 71 D CA 1.868 56.096 54.000 0.378 0.000 1.077 71 D CB -0.995 39.983 40.800 0.296 0.000 0.498 71 D HN 0.207 nan 8.370 nan 0.000 0.289 72 K N 0.979 121.653 120.400 0.456 0.000 2.210 72 K HA 0.559 4.879 4.320 0.000 0.000 0.236 72 K C -2.475 174.493 176.600 0.613 0.000 1.016 72 K CA -1.531 55.015 56.287 0.431 0.000 0.913 72 K CB 1.433 34.108 32.500 0.292 0.000 1.141 72 K HN 0.217 nan 8.250 nan 0.000 0.462 73 P HA 0.269 nan 4.420 nan 0.000 0.301 73 P C -1.594 175.610 177.300 -0.160 0.000 1.385 73 P CA -0.510 62.611 63.100 0.035 0.000 0.902 73 P CB 0.230 32.116 31.700 0.310 0.000 0.965 74 Y N 1.126 121.141 120.300 -0.475 0.000 2.323 74 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 74 Y C 0.908 176.633 175.900 -0.291 0.000 1.092 74 Y CA -0.632 57.233 58.100 -0.390 0.000 1.150 74 Y CB 1.585 39.770 38.460 -0.458 0.000 1.200 74 Y HN 0.183 nan 8.280 nan 0.000 0.472 75 T N 2.320 116.805 114.554 -0.114 0.000 2.879 75 T HA 0.218 4.568 4.350 0.000 0.000 0.290 75 T C 0.245 174.899 174.700 -0.076 0.000 0.993 75 T CA -1.168 60.888 62.100 -0.072 0.000 0.975 75 T CB 1.454 70.290 68.868 -0.053 0.000 0.981 75 T HN 0.655 nan 8.240 nan 0.000 0.439 76 K N 1.389 121.755 120.400 -0.057 0.000 2.358 76 K HA 0.384 4.704 4.320 0.000 0.000 0.197 76 K C 0.958 177.535 176.600 -0.037 0.000 1.025 76 K CA -0.100 56.155 56.287 -0.052 0.000 1.104 76 K CB 0.130 32.602 32.500 -0.047 0.000 0.855 76 K HN 0.359 nan 8.250 nan 0.000 0.531 77 K N -0.492 119.889 120.400 -0.032 0.000 6.999 77 K HA -0.280 4.040 4.320 0.000 0.000 0.344 77 K C -1.469 175.122 176.600 -0.016 0.000 0.603 77 K CA 2.118 58.393 56.287 -0.020 0.000 1.181 77 K CB -2.863 29.625 32.500 -0.020 0.000 0.790 77 K HN 0.218 nan 8.250 nan 0.000 0.953 78 P HA -0.179 nan 4.420 nan 0.000 0.227 78 P C 0.899 178.192 177.300 -0.011 0.000 1.188 78 P CA 2.608 65.701 63.100 -0.012 0.000 0.970 78 P CB 0.042 31.734 31.700 -0.013 0.000 0.581 79 L N -5.634 115.582 121.223 -0.012 0.000 5.014 79 L HA 0.298 4.638 4.340 0.000 0.000 0.507 79 L C 0.381 177.245 176.870 -0.011 0.000 0.848 79 L CA 0.363 55.197 54.840 -0.011 0.000 2.035 79 L CB -0.251 41.803 42.059 -0.007 0.000 1.926 79 L HN 0.326 nan 8.230 nan 0.000 0.609 80 E N -2.060 118.134 120.200 -0.011 0.000 1.065 80 E HA -0.048 4.302 4.350 0.000 0.000 0.202 80 E C 0.586 177.180 176.600 -0.009 0.000 0.902 80 E CA 0.409 56.802 56.400 -0.011 0.000 0.809 80 E CB -1.282 28.412 29.700 -0.009 0.000 4.927 80 E HN -0.076 nan 8.360 nan 0.000 0.555 81 V N 0.557 120.466 119.914 -0.008 0.000 2.315 81 V HA -0.279 3.841 4.120 0.000 0.000 0.177 81 V C 1.304 177.394 176.094 -0.007 0.000 0.821 81 V CA 2.092 64.388 62.300 -0.007 0.000 0.984 81 V CB -0.646 31.173 31.823 -0.007 0.000 0.677 81 V HN 0.562 nan 8.190 nan 0.000 0.539 82 R N -1.021 119.475 120.500 -0.006 0.000 2.810 82 R HA 0.682 5.022 4.340 0.000 0.000 0.266 82 R C -1.198 175.098 176.300 -0.007 0.000 1.061 82 R CA -0.731 55.365 56.100 -0.006 0.000 0.943 82 R CB 1.626 31.923 30.300 -0.005 0.000 1.237 82 R HN 0.748 nan 8.270 nan 0.000 0.459 83 M N 0.228 119.824 119.600 -0.006 0.000 2.457 83 M HA 0.657 5.137 4.480 0.000 0.000 0.300 83 M C -0.589 175.708 176.300 -0.005 0.000 1.141 83 M CA -0.054 55.242 55.300 -0.007 0.000 0.901 83 M CB 2.179 34.773 32.600 -0.009 0.000 1.687 83 M HN 0.725 nan 8.290 nan 0.000 0.449 84 G N 2.518 111.315 108.800 -0.005 0.000 3.290 84 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 84 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 84 G C -0.396 174.502 174.900 -0.003 0.000 0.940 84 G CA 0.051 45.148 45.100 -0.004 0.000 0.884 84 G HN 1.041 nan 8.290 nan 0.000 0.649 85 K N 0.592 120.990 120.400 -0.003 0.000 2.273 85 K HA 0.604 4.924 4.320 0.000 0.000 0.240 85 K C 1.485 178.084 176.600 -0.001 0.000 1.056 85 K CA 0.502 56.788 56.287 -0.002 0.000 0.910 85 K CB 0.178 32.677 32.500 -0.002 0.000 1.196 85 K HN 0.381 nan 8.250 nan 0.000 0.509 86 G N 0.861 109.662 108.800 0.001 0.000 3.302 86 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 86 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 86 G C 0.081 174.982 174.900 0.001 0.000 1.297 86 G CA 0.536 45.637 45.100 0.002 0.000 1.213 86 G HN 0.867 nan 8.290 nan 0.000 0.508 87 K N -1.152 119.247 120.400 -0.002 0.000 2.905 87 K HA -0.181 4.139 4.320 0.000 0.000 0.256 87 K C 1.148 177.746 176.600 -0.003 0.000 1.008 87 K CA 0.525 56.808 56.287 -0.006 0.000 0.752 87 K CB -1.515 30.980 32.500 -0.008 0.000 1.216 87 K HN 0.507 nan 8.250 nan 0.000 0.479 88 G N 0.402 109.203 108.800 0.002 0.000 2.597 88 G HA2 0.068 4.028 3.960 0.000 0.000 0.283 88 G HA3 0.068 4.028 3.960 0.000 0.000 0.283 88 G C -0.284 174.621 174.900 0.009 0.000 1.319 88 G CA 0.429 45.535 45.100 0.009 0.000 1.054 88 G HN 0.645 nan 8.290 nan 0.000 0.583 89 N N -2.283 116.429 118.700 0.019 0.000 4.125 89 N HA -0.183 4.557 4.740 0.000 0.000 0.300 89 N C -0.324 175.202 175.510 0.028 0.000 2.192 89 N CA 0.762 53.825 53.050 0.021 0.000 2.752 89 N CB -0.648 37.842 38.487 0.005 0.000 0.379 89 N HN 1.028 nan 8.380 nan 0.000 0.588 90 V N 0.385 120.335 119.914 0.061 0.000 2.412 90 V HA 0.202 4.322 4.120 0.000 0.000 0.270 90 V C 1.622 177.749 176.094 0.055 0.000 1.169 90 V CA -0.321 62.030 62.300 0.085 0.000 1.319 90 V CB 0.839 32.804 31.823 0.236 0.000 1.467 90 V HN 0.636 nan 8.190 nan 0.000 0.535 91 E N 2.370 122.560 120.200 -0.017 0.000 2.085 91 E HA -0.014 4.336 4.350 0.000 0.000 0.194 91 E C 0.990 177.506 176.600 -0.140 0.000 0.994 91 E CA 1.553 57.927 56.400 -0.044 0.000 0.801 91 E CB -0.270 29.401 29.700 -0.048 0.000 0.743 91 E HN 0.750 nan 8.360 nan 0.000 0.453 92 G N -0.721 107.894 108.800 -0.308 0.000 2.473 92 G HA2 0.537 4.497 3.960 0.000 0.000 0.321 92 G HA3 0.537 4.497 3.960 0.000 0.000 0.321 92 G C -1.646 172.495 174.900 -1.266 0.000 1.200 92 G CA -0.740 43.986 45.100 -0.623 0.000 0.963 92 G HN 0.079 nan 8.290 nan 0.000 0.483 93 Y N -0.082 119.843 120.300 -0.624 0.000 2.346 93 Y HA 0.567 5.117 4.550 0.000 0.000 0.332 93 Y C 0.169 175.850 175.900 -0.365 0.000 0.985 93 Y CA -0.566 57.331 58.100 -0.339 0.000 1.112 93 Y CB 2.516 40.940 38.460 -0.060 0.000 1.170 93 Y HN 0.633 nan 8.280 nan 0.000 0.447 94 V N 0.285 120.272 119.914 0.122 0.000 3.258 94 V HA 0.972 5.092 4.120 0.000 0.000 0.298 94 V C -1.409 174.986 176.094 0.501 0.000 1.489 94 V CA -0.881 61.582 62.300 0.271 0.000 1.062 94 V CB 1.264 33.172 31.823 0.142 0.000 1.116 94 V HN 0.838 nan 8.190 nan 0.000 0.464 95 A N 0.463 123.497 122.820 0.357 0.000 2.257 95 A HA 0.856 5.176 4.320 0.000 0.000 0.289 95 A C -0.343 177.368 177.584 0.212 0.000 1.095 95 A CA -0.135 52.065 52.037 0.271 0.000 0.836 95 A CB 1.281 20.380 19.000 0.164 0.000 1.111 95 A HN 1.854 nan 8.150 nan 0.000 0.497 96 V N 1.363 121.294 119.914 0.028 0.000 2.327 96 V HA 0.454 4.574 4.120 0.000 0.000 0.272 96 V C -0.579 175.435 176.094 -0.135 0.000 1.019 96 V CA -0.490 61.686 62.300 -0.207 0.000 0.814 96 V CB 0.316 31.941 31.823 -0.330 0.000 1.040 96 V HN 0.819 nan 8.190 nan 0.000 0.440 97 V N 2.002 121.857 119.914 -0.099 0.000 2.487 97 V HA 0.728 4.848 4.120 0.000 0.000 0.298 97 V C -0.013 176.028 176.094 -0.089 0.000 1.028 97 V CA -0.523 61.730 62.300 -0.079 0.000 0.860 97 V CB 1.697 33.492 31.823 -0.047 0.000 0.991 97 V HN 0.577 nan 8.190 nan 0.000 0.427 98 K N 2.857 123.202 120.400 -0.092 0.000 2.485 98 K HA 0.304 4.624 4.320 0.000 0.000 0.200 98 K C -2.249 174.317 176.600 -0.057 0.000 1.352 98 K CA 0.019 56.258 56.287 -0.081 0.000 0.953 98 K CB 0.450 32.888 32.500 -0.102 0.000 1.387 98 K HN 0.614 nan 8.250 nan 0.000 0.512 99 P HA 0.191 nan 4.420 nan 0.000 0.247 99 P C -0.321 176.954 177.300 -0.042 0.000 1.683 99 P CA -0.040 63.038 63.100 -0.037 0.000 1.143 99 P CB 0.697 32.381 31.700 -0.027 0.000 1.577 100 G N 5.061 113.837 108.800 -0.040 0.000 2.557 100 G HA2 -0.230 3.730 3.960 0.000 0.000 0.299 100 G HA3 -0.230 3.730 3.960 0.000 0.000 0.299 100 G C -0.013 174.835 174.900 -0.086 0.000 0.146 100 G CA -0.201 44.869 45.100 -0.049 0.000 1.150 100 G HN 0.472 nan 8.290 nan 0.000 0.532 101 R N 1.181 121.611 120.500 -0.116 0.000 2.643 101 R HA 0.457 4.797 4.340 0.000 0.000 0.272 101 R C 0.253 176.384 176.300 -0.281 0.000 0.995 101 R CA -1.561 54.422 56.100 -0.194 0.000 1.032 101 R CB 1.342 31.544 30.300 -0.163 0.000 1.126 101 R HN 0.347 nan 8.270 nan 0.000 0.505 102 V N 4.672 124.298 119.914 -0.479 0.000 2.359 102 V HA 0.066 4.186 4.120 0.000 0.000 0.248 102 V C -0.171 175.401 176.094 -0.870 0.000 1.091 102 V CA 0.473 62.256 62.300 -0.862 0.000 1.103 102 V CB -0.331 30.729 31.823 -1.272 0.000 1.176 102 V HN 0.409 nan 8.190 nan 0.000 0.488 103 M N 8.915 128.237 119.600 -0.465 0.000 2.055 103 M HA 0.449 4.929 4.480 0.000 0.000 0.346 103 M C -1.123 175.222 176.300 0.075 0.000 1.074 103 M CA -0.215 55.023 55.300 -0.103 0.000 1.009 103 M CB 0.802 33.385 32.600 -0.028 0.000 1.423 103 M HN 0.458 nan 8.290 nan 0.000 0.410 104 F N 0.715 120.693 119.950 0.047 0.000 2.493 104 F HA 0.838 5.365 4.527 -0.000 0.000 0.329 104 F C -0.442 175.477 175.800 0.198 0.000 1.126 104 F CA -1.942 56.134 58.000 0.128 0.000 0.937 104 F CB 0.787 39.871 39.000 0.139 0.000 1.146 104 F HN 0.411 nan 8.300 nan 0.000 0.442 105 E N 1.307 121.706 120.200 0.331 0.000 2.321 105 E HA 0.500 4.850 4.350 0.000 0.000 0.281 105 E C -1.505 174.878 176.600 -0.360 0.000 0.910 105 E CA -0.689 55.778 56.400 0.112 0.000 0.770 105 E CB 3.139 32.946 29.700 0.178 0.000 1.225 105 E HN 0.565 nan 8.360 nan 0.000 0.417 106 V N 2.129 121.451 119.914 -0.987 0.000 2.644 106 V HA 0.846 4.966 4.120 0.000 0.000 0.295 106 V C -0.143 175.127 176.094 -1.374 0.000 1.053 106 V CA 0.773 61.945 62.300 -1.880 0.000 0.987 106 V CB 1.218 31.964 31.823 -1.795 0.000 1.006 106 V HN 0.910 nan 8.190 nan 0.000 0.472 107 A N 3.961 125.985 122.820 -1.327 0.000 1.567 107 A HA 0.757 5.077 4.320 0.000 0.000 0.151 107 A C 0.826 178.308 177.584 -0.171 0.000 1.545 107 A CA 0.512 52.112 52.037 -0.727 0.000 2.268 107 A CB 0.202 18.448 19.000 -1.257 0.000 2.334 107 A HN 2.015 nan 8.150 nan 0.000 1.256 108 G N -0.895 108.045 108.800 0.233 0.000 3.181 108 G HA2 0.331 4.291 3.960 0.000 0.000 0.230 108 G HA3 0.331 4.291 3.960 0.000 0.000 0.230 108 G C 0.372 175.350 174.900 0.131 0.000 2.154 108 G CA 0.444 45.664 45.100 0.200 0.000 1.020 108 G HN 0.859 nan 8.290 nan 0.000 0.494 109 V N 0.202 120.233 119.914 0.195 0.000 2.270 109 V HA 0.076 4.196 4.120 0.000 0.000 0.245 109 V C 1.856 177.958 176.094 0.012 0.000 1.043 109 V CA 2.763 65.144 62.300 0.134 0.000 1.014 109 V CB -0.429 31.513 31.823 0.198 0.000 0.645 109 V HN 1.059 nan 8.190 nan 0.000 0.447 110 T N 1.686 116.197 114.554 -0.072 0.000 2.340 110 T HA -0.095 4.255 4.350 0.000 0.000 0.534 110 T C -0.279 174.386 174.700 -0.057 0.000 0.845 110 T CA 0.819 62.870 62.100 -0.083 0.000 2.838 110 T CB -0.689 68.153 68.868 -0.044 0.000 1.755 110 T HN 0.693 nan 8.240 nan 0.000 0.500 111 E N 0.651 120.807 120.200 -0.073 0.000 5.926 111 E HA -0.115 4.235 4.350 0.000 0.000 0.524 111 E C 0.764 177.346 176.600 -0.031 0.000 1.330 111 E CA 0.593 56.966 56.400 -0.046 0.000 2.931 111 E CB -1.191 28.491 29.700 -0.030 0.000 1.034 111 E HN 0.594 nan 8.360 nan 0.000 0.314 112 E N 0.965 121.153 120.200 -0.019 0.000 2.501 112 E HA -0.176 4.174 4.350 0.000 0.000 0.203 112 E C 1.628 178.223 176.600 -0.009 0.000 1.072 112 E CA 1.721 58.117 56.400 -0.008 0.000 0.885 112 E CB -0.188 29.511 29.700 -0.002 0.000 0.813 112 E HN 0.265 nan 8.360 nan 0.000 0.556 113 Q N 0.160 119.943 119.800 -0.029 0.000 2.123 113 Q HA 0.126 4.466 4.340 0.000 0.000 0.196 113 Q C 2.203 178.154 176.000 -0.082 0.000 0.958 113 Q CA 1.333 57.086 55.803 -0.085 0.000 0.841 113 Q CB -0.381 28.277 28.738 -0.133 0.000 0.915 113 Q HN 0.318 nan 8.270 nan 0.000 0.455 114 A N 0.846 123.676 122.820 0.018 0.000 1.902 114 A HA -0.185 4.135 4.320 0.000 0.000 0.217 114 A C 1.958 179.580 177.584 0.064 0.000 1.181 114 A CA 1.432 53.547 52.037 0.130 0.000 0.623 114 A CB -0.490 18.587 19.000 0.128 0.000 0.818 114 A HN 0.222 nan 8.150 nan 0.000 0.443 115 M N -0.475 119.143 119.600 0.029 0.000 2.399 115 M HA -0.195 4.285 4.480 0.000 0.000 0.263 115 M C 2.046 178.367 176.300 0.035 0.000 1.067 115 M CA 1.783 57.101 55.300 0.030 0.000 1.084 115 M CB -1.659 30.950 32.600 0.015 0.000 1.252 115 M HN 0.430 nan 8.290 nan 0.000 0.454 116 E N 0.059 120.282 120.200 0.039 0.000 2.072 116 E HA -0.254 4.096 4.350 0.000 0.000 0.218 116 E C 1.974 178.610 176.600 0.059 0.000 1.051 116 E CA 2.006 58.444 56.400 0.063 0.000 0.880 116 E CB -0.741 29.070 29.700 0.185 0.000 0.783 116 E HN 0.516 nan 8.360 nan 0.000 0.473 117 A N 1.154 124.036 122.820 0.104 0.000 1.893 117 A HA -0.304 4.016 4.320 0.000 0.000 0.222 117 A C 2.478 180.061 177.584 -0.001 0.000 1.309 117 A CA 3.079 55.113 52.037 -0.004 0.000 0.681 117 A CB -1.353 17.421 19.000 -0.378 0.000 0.842 117 A HN 0.307 nan 8.150 nan 0.000 0.468 118 L N -2.309 118.940 121.223 0.043 0.000 1.948 118 L HA -0.177 4.163 4.340 0.000 0.000 0.212 118 L C 2.554 179.456 176.870 0.054 0.000 1.074 118 L CA 1.896 56.779 54.840 0.073 0.000 0.753 118 L CB -1.098 41.019 42.059 0.098 0.000 0.888 118 L HN 0.375 nan 8.230 nan 0.000 0.432 119 R N 0.306 120.834 120.500 0.047 0.000 2.265 119 R HA -0.280 4.060 4.340 0.000 0.000 0.256 119 R C 2.198 178.526 176.300 0.046 0.000 1.120 119 R CA 2.700 58.825 56.100 0.042 0.000 0.956 119 R CB -0.654 29.654 30.300 0.014 0.000 0.925 119 R HN 0.448 nan 8.270 nan 0.000 0.448 120 I N -0.608 119.964 120.570 0.004 0.000 2.086 120 I HA -0.255 3.915 4.170 0.000 0.000 0.233 120 I C 2.583 178.728 176.117 0.047 0.000 1.060 120 I CA 1.231 62.525 61.300 -0.011 0.000 1.326 120 I CB -0.819 37.132 38.000 -0.083 0.000 1.067 120 I HN 0.302 nan 8.210 nan 0.000 0.398 121 A N 1.118 123.956 122.820 0.029 0.000 1.969 121 A HA -0.301 4.019 4.320 0.000 0.000 0.223 121 A C 2.308 179.930 177.584 0.064 0.000 1.218 121 A CA 2.689 54.753 52.037 0.046 0.000 0.667 121 A CB -1.718 17.315 19.000 0.056 0.000 0.826 121 A HN 0.608 nan 8.150 nan 0.000 0.472 122 G N -2.134 106.710 108.800 0.075 0.000 2.424 122 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 122 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 122 G C 1.337 176.289 174.900 0.087 0.000 1.202 122 G CA 1.301 46.445 45.100 0.072 0.000 0.793 122 G HN 0.752 nan 8.290 nan 0.000 0.534 123 H N 0.673 119.747 119.070 0.005 0.000 2.304 123 H HA -0.194 4.362 4.556 0.000 0.000 0.287 123 H C 2.577 177.906 175.328 0.002 0.000 1.112 123 H CA 2.425 58.474 56.048 0.001 0.000 1.200 123 H CB 0.090 29.848 29.762 -0.007 0.000 1.349 123 H HN 0.148 nan 8.280 nan 0.000 0.477 124 K N 0.796 121.281 120.400 0.141 0.000 2.000 124 K HA -0.146 4.174 4.320 0.000 0.000 0.218 124 K C 1.152 177.766 176.600 0.023 0.000 1.053 124 K CA 1.334 57.663 56.287 0.070 0.000 0.946 124 K CB -0.869 31.668 32.500 0.062 0.000 0.723 124 K HN 0.353 nan 8.250 nan 0.000 0.446 125 L N 0.801 122.040 121.223 0.027 0.000 2.288 125 L HA -0.160 4.180 4.340 0.000 0.000 0.251 125 L C -1.216 175.655 176.870 0.002 0.000 1.288 125 L CA -0.054 54.798 54.840 0.019 0.000 0.806 125 L CB -0.556 41.519 42.059 0.028 0.000 1.051 125 L HN 0.239 nan 8.230 nan 0.000 0.658 126 P HA 0.172 nan 4.420 nan 0.000 0.262 126 P C -0.751 176.548 177.300 -0.001 0.000 1.304 126 P CA 0.405 63.511 63.100 0.009 0.000 0.859 126 P CB 0.292 32.015 31.700 0.039 0.000 1.310 127 I N -5.203 115.361 120.570 -0.010 0.000 3.099 127 I HA 0.407 4.577 4.170 0.000 0.000 0.308 127 I C -0.590 175.515 176.117 -0.020 0.000 1.405 127 I CA -2.240 59.052 61.300 -0.014 0.000 0.953 127 I CB 0.469 38.470 38.000 0.002 0.000 1.324 127 I HN -0.414 nan 8.210 nan 0.000 0.495 128 K N 1.598 121.987 120.400 -0.019 0.000 2.430 128 K HA 0.443 4.763 4.320 0.000 0.000 0.280 128 K C -0.483 176.112 176.600 -0.008 0.000 1.063 128 K CA 0.680 56.958 56.287 -0.015 0.000 1.071 128 K CB -0.204 32.289 32.500 -0.011 0.000 0.899 128 K HN 0.940 nan 8.250 nan 0.000 0.473 129 T N 0.323 114.876 114.554 -0.003 0.000 2.762 129 T HA 0.501 4.851 4.350 0.000 0.000 0.301 129 T C -0.913 173.793 174.700 0.010 0.000 1.299 129 T CA -1.106 60.995 62.100 0.001 0.000 1.005 129 T CB 2.216 71.085 68.868 0.002 0.000 1.377 129 T HN 0.427 nan 8.240 nan 0.000 0.504 130 K N -0.590 119.816 120.400 0.010 0.000 2.318 130 K HA 0.829 5.149 4.320 0.000 0.000 0.265 130 K C -1.687 174.925 176.600 0.020 0.000 1.055 130 K CA -1.040 55.257 56.287 0.017 0.000 0.896 130 K CB 2.276 34.784 32.500 0.013 0.000 1.479 130 K HN 0.721 nan 8.250 nan 0.000 0.449 131 I N 0.951 121.537 120.570 0.026 0.000 3.102 131 I HA 0.432 4.602 4.170 0.000 0.000 0.310 131 I C -0.739 175.398 176.117 0.033 0.000 1.246 131 I CA -0.848 60.472 61.300 0.034 0.000 0.979 131 I CB 2.396 40.426 38.000 0.049 0.000 1.267 131 I HN 0.605 nan 8.210 nan 0.000 0.451 132 V N 0.105 120.043 119.914 0.040 0.000 3.167 132 V HA 0.645 4.765 4.120 0.000 0.000 0.308 132 V C -1.749 174.374 176.094 0.048 0.000 1.650 132 V CA -0.951 61.371 62.300 0.038 0.000 0.988 132 V CB 1.704 33.547 31.823 0.034 0.000 1.033 132 V HN 0.917 nan 8.190 nan 0.000 0.483 133 R N 0.847 121.373 120.500 0.044 0.000 2.855 133 R HA 0.675 5.015 4.340 0.000 0.000 0.266 133 R C -0.644 175.694 176.300 0.062 0.000 1.034 133 R CA -0.750 55.379 56.100 0.048 0.000 0.944 133 R CB 1.706 32.016 30.300 0.016 0.000 1.219 133 R HN 0.998 nan 8.270 nan 0.000 0.474 134 R N 1.083 121.625 120.500 0.071 0.000 2.458 134 R HA 0.044 4.384 4.340 0.000 0.000 0.303 134 R C -0.547 175.796 176.300 0.071 0.000 1.013 134 R CA 0.994 57.140 56.100 0.077 0.000 1.026 134 R CB -0.092 30.243 30.300 0.057 0.000 0.948 134 R HN 0.755 nan 8.270 nan 0.000 0.417 135 D N 3.141 123.589 120.400 0.080 0.000 2.527 135 D HA 0.176 4.816 4.640 0.000 0.000 0.224 135 D C -0.453 175.901 176.300 0.089 0.000 1.217 135 D CA 0.130 54.175 54.000 0.075 0.000 0.819 135 D CB 0.875 41.710 40.800 0.058 0.000 1.061 135 D HN 0.511 nan 8.370 nan 0.000 0.515 136 A N 0.680 123.568 122.820 0.114 0.000 3.411 136 A HA 0.223 4.543 4.320 0.000 0.000 0.238 136 A C 0.061 177.758 177.584 0.189 0.000 1.140 136 A CA -0.710 51.403 52.037 0.127 0.000 0.980 136 A CB -0.362 18.690 19.000 0.087 0.000 1.371 136 A HN 0.076 nan 8.150 nan 0.000 0.700 137 Y N 1.867 122.206 120.300 0.064 0.000 1.330 137 Y HA -0.307 4.243 4.550 0.000 0.000 0.086 137 Y C 0.006 175.964 175.900 0.096 0.000 0.609 137 Y CA 2.982 61.129 58.100 0.077 0.000 0.290 137 Y CB 0.080 38.573 38.460 0.055 0.000 0.532 137 Y HN 0.602 nan 8.280 nan 0.000 0.804 138 D N -0.725 120.011 120.400 0.560 0.000 2.282 138 D HA 0.092 4.732 4.640 0.000 0.000 0.143 138 D C -1.758 174.763 176.300 0.367 0.000 0.884 138 D CA -0.479 53.724 54.000 0.337 0.000 1.095 138 D CB 0.039 40.977 40.800 0.229 0.000 4.471 138 D HN 0.303 nan 8.370 nan 0.000 0.548 139 E N 0.800 121.122 120.200 0.202 0.000 2.158 139 E HA 0.750 5.100 4.350 0.000 0.000 0.271 139 E C -0.753 175.911 176.600 0.106 0.000 0.911 139 E CA -0.501 55.978 56.400 0.132 0.000 0.767 139 E CB 2.003 31.742 29.700 0.064 0.000 1.120 139 E HN 0.512 nan 8.360 nan 0.000 0.405 140 A N 3.446 126.327 122.820 0.101 0.000 2.373 140 A HA 0.508 4.828 4.320 0.000 0.000 0.291 140 A C 0.016 177.633 177.584 0.055 0.000 1.171 140 A CA -0.594 51.492 52.037 0.082 0.000 0.922 140 A CB 0.683 19.736 19.000 0.089 0.000 1.400 140 A HN 0.655 nan 8.150 nan 0.000 0.474 141 Q N 0.000 119.828 119.800 0.046 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 141 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481