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 3f1h_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDFGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDE 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 0.000 176.293 176.300 -0.012 0.000 0.893 6 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 6 R CB 0.000 30.260 30.300 -0.067 0.000 0.687 7 M N 0.155 119.747 119.600 -0.013 0.000 1.719 7 M HA 0.173 4.653 4.480 -0.000 0.000 0.172 7 M C -0.218 176.097 176.300 0.025 0.000 1.631 7 M CA 0.154 55.459 55.300 0.009 0.000 0.813 7 M CB 0.065 32.669 32.600 0.007 0.000 1.590 7 M HN 0.678 nan 8.290 nan 0.000 0.618 8 K N 1.623 122.023 120.400 0.001 0.000 2.102 8 K HA -0.293 4.027 4.320 -0.000 0.000 0.126 8 K C -0.397 176.245 176.600 0.070 0.000 1.412 8 K CA 2.149 58.429 56.287 -0.012 0.000 0.569 8 K CB -1.524 30.978 32.500 0.003 0.000 0.531 8 K HN 0.659 nan 8.250 nan 0.000 0.961 9 Y N -0.570 119.743 120.300 0.022 0.000 2.264 9 Y HA 0.553 5.103 4.550 -0.000 0.000 0.321 9 Y C 0.213 176.132 175.900 0.031 0.000 1.199 9 Y CA -1.630 56.485 58.100 0.025 0.000 1.175 9 Y CB 1.359 39.829 38.460 0.017 0.000 1.213 9 Y HN 0.765 nan 8.280 nan 0.000 0.414 10 R N 1.990 122.612 120.500 0.204 0.000 4.103 10 R HA -0.158 4.182 4.340 -0.000 0.000 0.215 10 R C -1.216 175.138 176.300 0.090 0.000 0.243 10 R CA 1.334 57.487 56.100 0.089 0.000 0.805 10 R CB -1.285 28.996 30.300 -0.033 0.000 1.029 10 R HN 0.940 nan 8.270 nan 0.000 0.545 11 K N 1.360 121.787 120.400 0.044 0.000 2.328 11 K HA 0.613 4.933 4.320 -0.000 0.000 0.246 11 K C -0.497 176.126 176.600 0.039 0.000 0.955 11 K CA -0.655 55.644 56.287 0.020 0.000 0.817 11 K CB 2.258 34.742 32.500 -0.025 0.000 1.208 11 K HN 0.396 nan 8.250 nan 0.000 0.432 12 Q N 1.464 121.276 119.800 0.021 0.000 2.372 12 Q HA 0.168 4.508 4.340 -0.000 0.000 0.273 12 Q C -1.045 174.962 176.000 0.011 0.000 1.078 12 Q CA -0.655 55.170 55.803 0.036 0.000 0.806 12 Q CB 2.083 30.848 28.738 0.045 0.000 1.332 12 Q HN 0.467 nan 8.270 nan 0.000 0.435 13 Q N 1.356 121.177 119.800 0.034 0.000 2.540 13 Q HA -0.039 4.301 4.340 -0.000 0.000 0.256 13 Q C 0.518 176.561 176.000 0.072 0.000 1.084 13 Q CA 0.361 56.192 55.803 0.046 0.000 0.956 13 Q CB 0.704 29.475 28.738 0.056 0.000 1.303 13 Q HN 0.509 nan 8.270 nan 0.000 0.509 14 R N 0.684 121.260 120.500 0.126 0.000 2.055 14 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 14 R C 0.572 177.067 176.300 0.326 0.000 1.143 14 R CA 0.900 57.165 56.100 0.275 0.000 0.945 14 R CB -0.627 29.886 30.300 0.354 0.000 0.841 14 R HN 0.913 nan 8.270 nan 0.000 0.429 15 G N 0.732 109.657 108.800 0.208 0.000 2.870 15 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.685 15 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.685 15 G C -0.695 174.313 174.900 0.180 0.000 1.556 15 G CA 0.040 45.241 45.100 0.169 0.000 1.042 15 G HN 0.364 nan 8.290 nan 0.000 0.592 16 R N -0.225 120.332 120.500 0.095 0.000 2.517 16 R HA 0.727 5.067 4.340 -0.000 0.000 0.250 16 R C 0.605 176.924 176.300 0.033 0.000 1.213 16 R CA -0.831 55.289 56.100 0.034 0.000 1.146 16 R CB 0.273 30.577 30.300 0.007 0.000 1.279 16 R HN 0.532 nan 8.270 nan 0.000 0.597 17 L N 2.184 123.390 121.223 -0.029 0.000 2.892 17 L HA 0.383 4.723 4.340 -0.000 0.000 0.251 17 L C -0.025 176.831 176.870 -0.023 0.000 1.339 17 L CA -0.492 54.333 54.840 -0.024 0.000 0.900 17 L CB 0.698 42.703 42.059 -0.091 0.000 1.246 17 L HN 0.540 nan 8.230 nan 0.000 0.524 18 K N 0.787 121.183 120.400 -0.006 0.000 2.229 18 K HA 0.176 4.496 4.320 -0.000 0.000 0.250 18 K C 1.043 177.638 176.600 -0.008 0.000 1.016 18 K CA 0.298 56.580 56.287 -0.008 0.000 0.866 18 K CB 0.403 32.903 32.500 0.001 0.000 1.028 18 K HN 0.451 nan 8.250 nan 0.000 0.514 19 G N -0.113 108.682 108.800 -0.009 0.000 2.552 19 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.228 19 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.228 19 G C 0.398 175.294 174.900 -0.007 0.000 1.150 19 G CA 0.414 45.508 45.100 -0.009 0.000 0.857 19 G HN 0.663 nan 8.290 nan 0.000 0.512 20 A N 2.311 125.125 122.820 -0.010 0.000 2.233 20 A HA 0.286 4.606 4.320 -0.000 0.000 0.230 20 A C 2.117 179.695 177.584 -0.010 0.000 1.347 20 A CA 1.154 53.185 52.037 -0.010 0.000 1.087 20 A CB -1.060 17.932 19.000 -0.013 0.000 0.871 20 A HN 1.261 nan 8.150 nan 0.000 0.519 21 T N -1.145 113.406 114.554 -0.006 0.000 2.413 21 T HA -0.251 4.099 4.350 -0.000 0.000 0.244 21 T C 1.811 176.505 174.700 -0.010 0.000 1.300 21 T CA 1.579 63.675 62.100 -0.006 0.000 1.251 21 T CB -0.273 68.594 68.868 -0.002 0.000 0.865 21 T HN 0.247 nan 8.240 nan 0.000 0.395 22 K N 2.573 122.968 120.400 -0.008 0.000 2.362 22 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 22 K C 1.489 178.076 176.600 -0.023 0.000 1.046 22 K CA 0.558 56.835 56.287 -0.016 0.000 0.952 22 K CB -1.096 31.397 32.500 -0.011 0.000 0.753 22 K HN 0.627 nan 8.250 nan 0.000 0.466 23 G N 0.731 109.523 108.800 -0.014 0.000 2.576 23 G HA2 0.342 4.302 3.960 -0.000 0.000 0.291 23 G HA3 0.342 4.302 3.960 -0.000 0.000 0.291 23 G C 0.156 175.039 174.900 -0.028 0.000 0.782 23 G CA 0.615 45.706 45.100 -0.015 0.000 1.886 23 G HN 0.427 nan 8.290 nan 0.000 0.493 24 G N 0.857 109.629 108.800 -0.047 0.000 2.359 24 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 24 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 24 G C -1.343 173.488 174.900 -0.115 0.000 1.300 24 G CA -0.194 44.867 45.100 -0.064 0.000 0.888 24 G HN 0.484 nan 8.290 nan 0.000 0.541 25 D N -2.494 117.822 120.400 -0.140 0.000 4.216 25 D HA 0.460 5.099 4.640 -0.000 0.000 0.363 25 D C -1.299 174.890 176.300 -0.185 0.000 1.625 25 D CA 0.422 54.249 54.000 -0.288 0.000 0.968 25 D CB 0.287 40.821 40.800 -0.443 0.000 1.502 25 D HN 0.869 nan 8.370 nan 0.000 0.617 26 Y N -1.546 118.713 120.300 -0.068 0.000 2.644 26 Y HA 0.666 5.216 4.550 -0.000 0.000 0.338 26 Y C -0.524 175.317 175.900 -0.099 0.000 1.119 26 Y CA -1.340 56.719 58.100 -0.068 0.000 1.060 26 Y CB 0.228 38.651 38.460 -0.062 0.000 1.294 26 Y HN 0.008 nan 8.280 nan 0.000 0.472 27 V N 2.330 122.373 119.914 0.215 0.000 2.446 27 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 27 V C 0.881 177.004 176.094 0.048 0.000 1.030 27 V CA 0.530 62.877 62.300 0.078 0.000 1.033 27 V CB -0.277 31.571 31.823 0.041 0.000 0.993 27 V HN 1.118 nan 8.190 nan 0.000 0.477 28 A N 5.639 128.335 122.820 -0.207 0.000 1.865 28 A HA 0.331 4.651 4.320 -0.000 0.000 0.216 28 A C 0.703 177.891 177.584 -0.660 0.000 1.315 28 A CA 0.836 52.530 52.037 -0.572 0.000 0.605 28 A CB -0.243 17.966 19.000 -1.319 0.000 0.984 28 A HN 0.624 nan 8.150 nan 0.000 0.470 29 F N -1.757 118.037 119.950 -0.261 0.000 2.450 29 F HA 0.613 5.140 4.527 -0.000 0.000 0.361 29 F C 1.181 176.877 175.800 -0.173 0.000 1.092 29 F CA -0.556 57.218 58.000 -0.375 0.000 1.105 29 F CB -0.517 37.840 39.000 -1.071 0.000 1.458 29 F HN 0.768 nan 8.300 nan 0.000 0.496 30 G N 0.590 109.522 108.800 0.220 0.000 2.819 30 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.682 30 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.682 30 G C -0.274 174.717 174.900 0.151 0.000 1.481 30 G CA -0.126 45.169 45.100 0.326 0.000 0.904 30 G HN 0.653 nan 8.290 nan 0.000 0.563 31 D N -0.271 120.223 120.400 0.157 0.000 2.162 31 D HA 0.154 4.794 4.640 -0.000 0.000 0.203 31 D C 1.038 177.137 176.300 -0.336 0.000 0.967 31 D CA 1.615 55.584 54.000 -0.052 0.000 0.840 31 D CB 0.044 40.916 40.800 0.120 0.000 0.972 31 D HN 0.306 nan 8.370 nan 0.000 0.482 32 F N -0.969 119.054 119.950 0.123 0.000 2.706 32 F HA 0.635 5.162 4.527 -0.000 0.000 0.328 32 F C 0.744 176.633 175.800 0.148 0.000 1.123 32 F CA -0.954 57.114 58.000 0.114 0.000 0.978 32 F CB 1.918 40.977 39.000 0.098 0.000 1.404 32 F HN -0.137 nan 8.300 nan 0.000 0.497 33 G N -0.058 108.957 108.800 0.358 0.000 2.645 33 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 33 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 33 G C -2.742 172.299 174.900 0.236 0.000 1.415 33 G CA -0.730 44.537 45.100 0.278 0.000 0.785 33 G HN 0.524 nan 8.290 nan 0.000 0.483 34 L N 0.639 122.004 121.223 0.236 0.000 2.381 34 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 34 L C -0.541 176.416 176.870 0.146 0.000 0.988 34 L CA -1.042 53.923 54.840 0.209 0.000 0.824 34 L CB 1.593 43.843 42.059 0.318 0.000 1.263 34 L HN 0.630 nan 8.230 nan 0.000 0.410 35 V N 4.886 124.858 119.914 0.095 0.000 2.667 35 V HA 0.903 5.023 4.120 -0.000 0.000 0.308 35 V C -0.068 176.051 176.094 0.042 0.000 1.048 35 V CA -0.248 62.083 62.300 0.051 0.000 0.928 35 V CB 1.870 33.713 31.823 0.034 0.000 1.004 35 V HN 1.023 nan 8.190 nan 0.000 0.444 36 A N 5.847 128.681 122.820 0.023 0.000 2.320 36 A HA 0.550 4.870 4.320 -0.000 0.000 0.287 36 A C 0.606 178.194 177.584 0.007 0.000 1.181 36 A CA -0.366 51.682 52.037 0.019 0.000 0.831 36 A CB 0.478 19.486 19.000 0.014 0.000 1.102 36 A HN 1.010 nan 8.150 nan 0.000 0.513 37 L N 0.936 122.162 121.223 0.005 0.000 2.446 37 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 37 L C 0.445 177.311 176.870 -0.008 0.000 1.116 37 L CA 0.879 55.718 54.840 -0.003 0.000 0.844 37 L CB -0.038 42.019 42.059 -0.004 0.000 0.970 37 L HN 0.746 nan 8.230 nan 0.000 0.457 38 E N -0.678 119.518 120.200 -0.007 0.000 2.340 38 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 38 E C -2.542 174.048 176.600 -0.017 0.000 0.891 38 E CA -2.177 54.214 56.400 -0.015 0.000 0.757 38 E CB 2.035 31.725 29.700 -0.017 0.000 1.231 38 E HN -0.197 nan 8.360 nan 0.000 0.439 39 P HA 0.361 nan 4.420 nan 0.000 0.275 39 P C -1.320 175.946 177.300 -0.058 0.000 1.228 39 P CA -0.181 62.896 63.100 -0.039 0.000 0.786 39 P CB 0.978 32.644 31.700 -0.057 0.000 0.927 40 A N 1.291 124.083 122.820 -0.047 0.000 2.549 40 A HA 0.480 4.800 4.320 -0.000 0.000 0.291 40 A C -1.970 175.650 177.584 0.060 0.000 1.034 40 A CA -0.725 51.273 52.037 -0.064 0.000 0.655 40 A CB 0.483 19.474 19.000 -0.015 0.000 1.299 40 A HN 0.300 nan 8.150 nan 0.000 0.427 41 W N 0.980 122.268 121.300 -0.020 0.000 2.332 41 W HA 0.566 5.226 4.660 -0.000 0.000 0.306 41 W C -0.726 175.754 176.519 -0.065 0.000 1.149 41 W CA -0.944 56.376 57.345 -0.041 0.000 1.271 41 W CB 0.853 30.283 29.460 -0.050 0.000 1.243 41 W HN 0.363 nan 8.180 nan 0.000 0.459 42 I N 3.369 124.035 120.570 0.159 0.000 2.331 42 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 42 I C 1.165 177.285 176.117 0.005 0.000 0.998 42 I CA -0.514 60.828 61.300 0.070 0.000 1.267 42 I CB 0.775 38.815 38.000 0.066 0.000 1.386 42 I HN 0.256 nan 8.210 nan 0.000 0.476 43 T N 2.798 117.335 114.554 -0.028 0.000 2.868 43 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 43 T C 1.370 176.049 174.700 -0.034 0.000 1.028 43 T CA -0.169 61.882 62.100 -0.081 0.000 1.059 43 T CB 1.096 69.901 68.868 -0.105 0.000 0.991 43 T HN 0.615 nan 8.240 nan 0.000 0.531 44 A N 2.156 124.952 122.820 -0.039 0.000 1.869 44 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 44 A C 2.531 180.128 177.584 0.021 0.000 1.203 44 A CA 2.111 54.143 52.037 -0.007 0.000 0.638 44 A CB -1.153 17.855 19.000 0.013 0.000 0.831 44 A HN 0.979 nan 8.150 nan 0.000 0.450 45 Q N -0.273 119.533 119.800 0.011 0.000 2.096 45 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 45 Q C 1.991 178.009 176.000 0.029 0.000 0.993 45 Q CA 2.114 57.928 55.803 0.018 0.000 0.862 45 Q CB -0.877 27.865 28.738 0.007 0.000 0.915 45 Q HN 0.834 nan 8.270 nan 0.000 0.416 46 Q N 0.545 120.362 119.800 0.028 0.000 2.077 46 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 46 Q C 2.378 178.431 176.000 0.088 0.000 0.989 46 Q CA 1.523 57.354 55.803 0.048 0.000 0.853 46 Q CB -0.205 28.563 28.738 0.049 0.000 0.907 46 Q HN 0.408 nan 8.270 nan 0.000 0.418 47 I N 0.444 121.086 120.570 0.120 0.000 2.052 47 I HA -0.341 3.828 4.170 -0.000 0.000 0.235 47 I C 2.526 178.739 176.117 0.159 0.000 1.046 47 I CA 1.743 63.172 61.300 0.215 0.000 1.308 47 I CB -0.345 37.769 38.000 0.189 0.000 1.031 47 I HN 0.286 nan 8.210 nan 0.000 0.395 48 E N 1.278 121.542 120.200 0.106 0.000 2.147 48 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 48 E C 1.940 178.554 176.600 0.023 0.000 1.005 48 E CA 1.927 58.367 56.400 0.067 0.000 0.810 48 E CB -0.195 29.536 29.700 0.053 0.000 0.736 48 E HN 0.481 nan 8.360 nan 0.000 0.460 49 A N 0.796 123.627 122.820 0.018 0.000 1.892 49 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 49 A C 2.498 180.050 177.584 -0.053 0.000 1.188 49 A CA 2.464 54.494 52.037 -0.010 0.000 0.631 49 A CB -1.214 17.786 19.000 0.001 0.000 0.822 49 A HN 0.478 nan 8.150 nan 0.000 0.447 50 A N -0.420 122.351 122.820 -0.083 0.000 1.873 50 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 50 A C 2.227 179.660 177.584 -0.252 0.000 1.186 50 A CA 1.682 53.584 52.037 -0.226 0.000 0.616 50 A CB -0.593 18.147 19.000 -0.435 0.000 0.823 50 A HN 0.594 nan 8.150 nan 0.000 0.442 51 R N -0.263 120.136 120.500 -0.169 0.000 2.171 51 R HA -0.177 4.163 4.340 -0.000 0.000 0.226 51 R C 2.004 178.240 176.300 -0.108 0.000 1.113 51 R CA 2.481 58.522 56.100 -0.098 0.000 0.887 51 R CB -1.092 29.222 30.300 0.023 0.000 0.830 51 R HN 0.318 nan 8.270 nan 0.000 0.432 52 V N 1.187 121.060 119.914 -0.067 0.000 2.439 52 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 52 V C 2.374 178.405 176.094 -0.105 0.000 1.074 52 V CA 2.301 64.560 62.300 -0.070 0.000 1.076 52 V CB -0.730 31.069 31.823 -0.040 0.000 0.664 52 V HN 0.632 nan 8.190 nan 0.000 0.461 53 A N -0.881 121.868 122.820 -0.119 0.000 1.858 53 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 53 A C 2.171 179.639 177.584 -0.193 0.000 1.190 53 A CA 2.442 54.401 52.037 -0.129 0.000 0.617 53 A CB -0.638 18.287 19.000 -0.125 0.000 0.827 53 A HN 0.561 nan 8.150 nan 0.000 0.443 54 M N -0.096 119.349 119.600 -0.258 0.000 2.065 54 M HA -0.171 4.309 4.480 -0.000 0.000 0.259 54 M C 2.221 178.110 176.300 -0.686 0.000 1.069 54 M CA 2.262 57.316 55.300 -0.411 0.000 1.110 54 M CB -0.534 31.886 32.600 -0.301 0.000 1.328 54 M HN 0.492 nan 8.290 nan 0.000 0.405 55 V N -1.290 118.360 119.914 -0.439 0.000 2.255 55 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 55 V C 2.217 178.121 176.094 -0.317 0.000 1.051 55 V CA 2.289 64.362 62.300 -0.379 0.000 1.018 55 V CB -0.995 30.750 31.823 -0.132 0.000 0.641 55 V HN 0.467 nan 8.190 nan 0.000 0.445 56 R N -0.523 119.857 120.500 -0.199 0.000 2.170 56 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 56 R C 2.497 178.723 176.300 -0.124 0.000 1.145 56 R CA 1.992 58.018 56.100 -0.123 0.000 0.984 56 R CB -0.844 29.404 30.300 -0.086 0.000 0.869 56 R HN 0.894 nan 8.270 nan 0.000 0.455 57 H N -0.397 118.493 119.070 -0.301 0.000 2.307 57 H HA -0.091 4.465 4.556 -0.000 0.000 0.303 57 H C -0.167 175.085 175.328 -0.127 0.000 1.073 57 H CA 1.355 57.266 56.048 -0.229 0.000 1.338 57 H CB 0.021 29.620 29.762 -0.271 0.000 1.389 57 H HN 0.145 nan 8.280 nan 0.000 0.503 58 F N 2.732 122.719 119.950 0.062 0.000 2.359 58 F HA 0.362 4.889 4.527 -0.000 0.000 0.355 58 F C 0.250 176.042 175.800 -0.013 0.000 1.132 58 F CA -1.371 56.622 58.000 -0.012 0.000 1.246 58 F CB -0.430 38.613 39.000 0.072 0.000 1.569 58 F HN -0.047 nan 8.300 nan 0.000 0.561 59 R N 1.724 122.272 120.500 0.080 0.000 2.583 59 R HA 0.176 4.516 4.340 -0.000 0.000 0.274 59 R C 0.197 176.560 176.300 0.104 0.000 0.998 59 R CA -0.286 55.848 56.100 0.057 0.000 1.081 59 R CB 0.057 30.362 30.300 0.008 0.000 0.940 59 R HN 0.810 nan 8.270 nan 0.000 0.413 60 R N 0.235 120.788 120.500 0.089 0.000 3.422 60 R HA -0.177 4.163 4.340 -0.000 0.000 0.267 60 R C 0.292 176.653 176.300 0.102 0.000 1.074 60 R CA 0.679 56.824 56.100 0.075 0.000 0.718 60 R CB -2.100 28.225 30.300 0.042 0.000 1.157 60 R HN 0.959 nan 8.270 nan 0.000 0.440 61 G N -0.703 108.217 108.800 0.200 0.000 2.568 61 G HA2 0.604 4.564 3.960 -0.000 0.000 0.293 61 G HA3 0.604 4.564 3.960 -0.000 0.000 0.293 61 G C 0.965 175.883 174.900 0.030 0.000 1.347 61 G CA -0.274 44.928 45.100 0.170 0.000 1.039 61 G HN 0.199 nan 8.290 nan 0.000 0.523 62 G N -0.900 107.798 108.800 -0.170 0.000 2.434 62 G HA2 0.249 4.209 3.960 -0.000 0.000 0.150 62 G HA3 0.249 4.209 3.960 -0.000 0.000 0.150 62 G C 0.164 175.025 174.900 -0.065 0.000 1.744 62 G CA 0.564 45.584 45.100 -0.133 0.000 0.973 62 G HN 0.664 nan 8.290 nan 0.000 0.397 63 K N -0.546 119.794 120.400 -0.099 0.000 2.507 63 K HA 0.498 4.818 4.320 -0.000 0.000 0.251 63 K C -1.159 175.308 176.600 -0.221 0.000 0.943 63 K CA -0.546 55.621 56.287 -0.200 0.000 0.794 63 K CB 1.418 33.707 32.500 -0.351 0.000 1.188 63 K HN 0.294 nan 8.250 nan 0.000 0.428 64 I N 4.934 125.402 120.570 -0.171 0.000 2.321 64 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 64 I C -0.586 175.436 176.117 -0.159 0.000 0.998 64 I CA -0.778 60.502 61.300 -0.033 0.000 1.227 64 I CB 0.606 38.670 38.000 0.108 0.000 1.368 64 I HN 0.402 nan 8.210 nan 0.000 0.466 65 F N 6.245 126.315 119.950 0.200 0.000 2.399 65 F HA 0.537 5.064 4.527 -0.000 0.000 0.328 65 F C 0.531 176.467 175.800 0.227 0.000 1.084 65 F CA -0.841 57.261 58.000 0.170 0.000 1.053 65 F CB 1.292 40.423 39.000 0.219 0.000 1.209 65 F HN 0.278 nan 8.300 nan 0.000 0.502 66 I N 0.116 120.895 120.570 0.349 0.000 2.563 66 I HA 0.477 4.647 4.170 -0.000 0.000 0.276 66 I C 0.386 176.566 176.117 0.106 0.000 1.074 66 I CA -0.620 60.794 61.300 0.191 0.000 1.124 66 I CB 1.458 39.581 38.000 0.204 0.000 1.225 66 I HN 0.608 nan 8.210 nan 0.000 0.482 67 R N 3.642 124.169 120.500 0.046 0.000 2.189 67 R HA 0.132 4.472 4.340 -0.000 0.000 0.223 67 R C 0.899 177.194 176.300 -0.009 0.000 1.092 67 R CA 0.944 57.067 56.100 0.039 0.000 0.989 67 R CB -0.069 30.229 30.300 -0.003 0.000 0.876 67 R HN 0.723 nan 8.270 nan 0.000 0.457 68 I N -2.667 117.858 120.570 -0.076 0.000 2.677 68 I HA 0.472 4.642 4.170 -0.000 0.000 0.305 68 I C -0.712 175.483 176.117 0.130 0.000 0.988 68 I CA -0.729 60.557 61.300 -0.023 0.000 1.260 68 I CB 1.111 39.041 38.000 -0.117 0.000 1.410 68 I HN -0.266 nan 8.210 nan 0.000 0.523 69 F N 5.268 125.191 119.950 -0.046 0.000 2.651 69 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 69 F C -2.746 173.039 175.800 -0.026 0.000 1.186 69 F CA -1.996 55.986 58.000 -0.029 0.000 1.046 69 F CB 1.996 40.981 39.000 -0.025 0.000 1.296 69 F HN 0.343 nan 8.300 nan 0.000 0.497 70 P HA 0.226 nan 4.420 nan 0.000 0.275 70 P C -0.869 176.001 177.300 -0.717 0.000 1.276 70 P CA 0.181 62.940 63.100 -0.569 0.000 0.782 70 P CB 0.998 32.447 31.700 -0.418 0.000 0.851 71 D N 1.026 121.219 120.400 -0.345 0.000 2.525 71 D HA 0.060 4.700 4.640 -0.000 0.000 0.231 71 D C 0.267 176.538 176.300 -0.048 0.000 1.216 71 D CA -0.033 53.827 54.000 -0.233 0.000 0.813 71 D CB 0.013 40.757 40.800 -0.094 0.000 1.108 71 D HN 0.214 nan 8.370 nan 0.000 0.524 72 K N 1.639 122.015 120.400 -0.040 0.000 2.276 72 K HA 0.344 4.664 4.320 -0.000 0.000 0.285 72 K C -2.634 174.021 176.600 0.092 0.000 1.062 72 K CA -1.881 54.382 56.287 -0.039 0.000 0.918 72 K CB 1.029 33.380 32.500 -0.248 0.000 1.055 72 K HN -0.152 nan 8.250 nan 0.000 0.477 73 P HA -0.055 nan 4.420 nan 0.000 0.271 73 P C -1.498 175.692 177.300 -0.184 0.000 1.216 73 P CA 0.016 63.045 63.100 -0.117 0.000 0.771 73 P CB 0.264 31.967 31.700 0.006 0.000 0.864 74 Y N 3.618 123.656 120.300 -0.437 0.000 2.587 74 Y HA 0.268 4.818 4.550 -0.000 0.000 0.328 74 Y C 0.231 175.999 175.900 -0.220 0.000 0.980 74 Y CA -0.506 57.405 58.100 -0.315 0.000 1.272 74 Y CB -0.057 38.236 38.460 -0.280 0.000 1.094 74 Y HN 0.298 nan 8.280 nan 0.000 0.503 75 T N 1.711 116.003 114.554 -0.437 0.000 2.899 75 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 75 T C -0.521 173.907 174.700 -0.453 0.000 1.033 75 T CA -0.655 61.234 62.100 -0.352 0.000 1.084 75 T CB 1.794 70.531 68.868 -0.218 0.000 0.979 75 T HN 0.571 nan 8.240 nan 0.000 0.532 76 K N 0.228 120.467 120.400 -0.268 0.000 2.610 76 K HA 0.386 4.706 4.320 -0.000 0.000 0.267 76 K C -1.817 174.713 176.600 -0.117 0.000 0.943 76 K CA -0.496 55.665 56.287 -0.211 0.000 0.862 76 K CB 1.709 34.089 32.500 -0.200 0.000 1.376 76 K HN 0.669 nan 8.250 nan 0.000 0.412 77 K N 3.735 124.085 120.400 -0.084 0.000 2.159 77 K HA 0.431 4.751 4.320 -0.000 0.000 0.266 77 K C -1.774 174.803 176.600 -0.038 0.000 0.975 77 K CA -2.315 53.939 56.287 -0.055 0.000 0.865 77 K CB 1.121 33.593 32.500 -0.045 0.000 1.087 77 K HN 0.430 nan 8.250 nan 0.000 0.446 78 P HA 0.010 nan 4.420 nan 0.000 0.269 78 P C -0.795 176.497 177.300 -0.014 0.000 1.376 78 P CA 0.276 63.363 63.100 -0.020 0.000 0.775 78 P CB -0.071 31.617 31.700 -0.019 0.000 1.345 79 L N -2.431 118.784 121.223 -0.015 0.000 3.640 79 L HA -0.138 4.202 4.340 -0.000 0.000 0.424 79 L C 0.481 177.345 176.870 -0.010 0.000 1.237 79 L CA 0.721 55.556 54.840 -0.010 0.000 0.849 79 L CB -1.897 40.159 42.059 -0.006 0.000 1.990 79 L HN 0.093 nan 8.230 nan 0.000 0.710 80 E N -1.335 118.857 120.200 -0.013 0.000 3.530 80 E HA 0.726 5.076 4.350 -0.000 0.000 0.175 80 E C 0.784 177.377 176.600 -0.012 0.000 0.861 80 E CA 0.045 56.438 56.400 -0.012 0.000 1.136 80 E CB 0.709 30.400 29.700 -0.014 0.000 1.859 80 E HN -0.086 nan 8.360 nan 0.000 0.369 81 V N -0.300 119.606 119.914 -0.013 0.000 4.491 81 V HA 0.219 4.339 4.120 -0.000 0.000 0.164 81 V C 0.917 177.003 176.094 -0.014 0.000 1.146 81 V CA 0.039 62.332 62.300 -0.012 0.000 1.322 81 V CB 0.442 32.259 31.823 -0.010 0.000 1.741 81 V HN 0.273 nan 8.190 nan 0.000 0.542 82 R N -0.179 120.313 120.500 -0.013 0.000 2.591 82 R HA 0.327 4.667 4.340 -0.000 0.000 0.288 82 R C 0.383 176.674 176.300 -0.015 0.000 0.947 82 R CA -0.068 56.024 56.100 -0.014 0.000 1.085 82 R CB 0.278 30.571 30.300 -0.011 0.000 1.618 82 R HN 0.636 nan 8.270 nan 0.000 0.524 83 M N 0.525 120.116 119.600 -0.015 0.000 2.188 83 M HA 0.457 4.937 4.480 -0.000 0.000 0.354 83 M C 0.533 176.822 176.300 -0.019 0.000 1.342 83 M CA 0.767 56.057 55.300 -0.016 0.000 1.117 83 M CB 1.028 33.619 32.600 -0.014 0.000 1.670 83 M HN 0.227 nan 8.290 nan 0.000 0.466 84 G N 3.156 111.944 108.800 -0.020 0.000 2.877 84 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.279 84 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.279 84 G C -1.040 173.843 174.900 -0.028 0.000 1.431 84 G CA -0.109 44.977 45.100 -0.023 0.000 0.883 84 G HN 1.161 nan 8.290 nan 0.000 0.547 85 K N 0.289 120.669 120.400 -0.032 0.000 2.143 85 K HA 0.585 4.905 4.320 -0.000 0.000 0.272 85 K C 1.137 177.707 176.600 -0.050 0.000 1.001 85 K CA -0.016 56.248 56.287 -0.039 0.000 0.915 85 K CB 0.644 33.120 32.500 -0.039 0.000 1.047 85 K HN 1.407 nan 8.250 nan 0.000 0.458 86 G N 2.849 111.612 108.800 -0.063 0.000 2.257 86 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.235 86 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.235 86 G C 0.474 175.329 174.900 -0.076 0.000 1.225 86 G CA 0.024 45.078 45.100 -0.076 0.000 0.878 86 G HN 0.899 nan 8.290 nan 0.000 0.505 87 K N 1.896 122.257 120.400 -0.065 0.000 2.211 87 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 87 K C 1.809 178.363 176.600 -0.077 0.000 1.047 87 K CA 1.004 57.257 56.287 -0.058 0.000 0.935 87 K CB -0.434 32.039 32.500 -0.044 0.000 0.728 87 K HN 1.172 nan 8.250 nan 0.000 0.452 88 G N 0.446 109.183 108.800 -0.104 0.000 2.801 88 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 88 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 88 G C -0.156 174.659 174.900 -0.142 0.000 1.385 88 G CA 0.086 45.096 45.100 -0.150 0.000 0.894 88 G HN 0.582 nan 8.290 nan 0.000 0.562 89 N N -3.487 115.099 118.700 -0.189 0.000 2.948 89 N HA -0.233 4.507 4.740 -0.000 0.000 0.239 89 N C 1.151 176.590 175.510 -0.118 0.000 0.954 89 N CA 1.528 54.436 53.050 -0.236 0.000 0.941 89 N CB -1.451 36.902 38.487 -0.224 0.000 1.101 89 N HN 1.030 nan 8.380 nan 0.000 0.579 90 V N 0.664 120.549 119.914 -0.048 0.000 2.287 90 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 90 V C 1.986 178.113 176.094 0.054 0.000 1.053 90 V CA 2.118 64.423 62.300 0.007 0.000 1.027 90 V CB -0.166 31.663 31.823 0.010 0.000 0.646 90 V HN 0.349 nan 8.190 nan 0.000 0.447 91 E N -0.894 119.400 120.200 0.157 0.000 2.435 91 E HA 0.161 4.511 4.350 -0.000 0.000 0.195 91 E C 1.622 178.208 176.600 -0.024 0.000 1.029 91 E CA 0.874 57.313 56.400 0.064 0.000 0.865 91 E CB 0.149 29.837 29.700 -0.021 0.000 0.833 91 E HN 0.604 nan 8.360 nan 0.000 0.510 92 G N 0.367 109.121 108.800 -0.077 0.000 4.315 92 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 92 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 92 G C -0.179 174.333 174.900 -0.647 0.000 1.649 92 G CA 0.202 45.115 45.100 -0.311 0.000 1.108 92 G HN 0.239 nan 8.290 nan 0.000 0.667 93 Y N -0.480 119.775 120.300 -0.076 0.000 2.615 93 Y HA 0.651 5.201 4.550 -0.000 0.000 0.341 93 Y C 0.377 176.146 175.900 -0.218 0.000 1.089 93 Y CA -0.403 57.609 58.100 -0.147 0.000 1.049 93 Y CB 2.394 40.752 38.460 -0.170 0.000 1.296 93 Y HN 1.058 nan 8.280 nan 0.000 0.470 94 V N -1.558 118.305 119.914 -0.086 0.000 3.226 94 V HA 1.026 5.145 4.120 -0.000 0.000 0.304 94 V C -1.432 174.563 176.094 -0.164 0.000 1.336 94 V CA -1.312 60.888 62.300 -0.168 0.000 1.066 94 V CB 1.512 33.169 31.823 -0.276 0.000 1.087 94 V HN 1.076 nan 8.190 nan 0.000 0.451 95 A N 0.835 123.599 122.820 -0.092 0.000 2.356 95 A HA 0.821 5.141 4.320 -0.000 0.000 0.310 95 A C -0.362 177.264 177.584 0.070 0.000 1.075 95 A CA -0.386 51.623 52.037 -0.045 0.000 0.746 95 A CB 1.663 20.635 19.000 -0.046 0.000 1.221 95 A HN 2.092 nan 8.150 nan 0.000 0.443 96 V N 1.646 121.620 119.914 0.101 0.000 2.364 96 V HA 0.373 4.493 4.120 -0.000 0.000 0.252 96 V C -0.024 176.140 176.094 0.116 0.000 1.075 96 V CA -0.467 61.959 62.300 0.209 0.000 1.033 96 V CB -0.413 31.531 31.823 0.201 0.000 1.116 96 V HN 0.488 nan 8.190 nan 0.000 0.488 97 V N 5.000 124.979 119.914 0.108 0.000 2.333 97 V HA 0.462 4.582 4.120 -0.000 0.000 0.274 97 V C 0.278 176.391 176.094 0.032 0.000 1.028 97 V CA -0.703 61.625 62.300 0.047 0.000 0.851 97 V CB 0.575 32.418 31.823 0.033 0.000 1.000 97 V HN 0.885 nan 8.190 nan 0.000 0.456 98 K N 4.913 125.322 120.400 0.016 0.000 2.123 98 K HA 0.536 4.856 4.320 -0.000 0.000 0.248 98 K C -2.811 173.784 176.600 -0.007 0.000 0.969 98 K CA -2.136 54.153 56.287 0.002 0.000 0.882 98 K CB 1.113 33.614 32.500 0.003 0.000 1.080 98 K HN 0.290 nan 8.250 nan 0.000 0.441 99 P HA -0.117 nan 4.420 nan 0.000 0.256 99 P C 0.438 177.729 177.300 -0.015 0.000 1.173 99 P CA 1.200 64.293 63.100 -0.012 0.000 0.768 99 P CB 0.235 31.926 31.700 -0.014 0.000 0.758 100 G N 2.638 111.429 108.800 -0.015 0.000 2.617 100 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.197 100 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.197 100 G C 0.378 175.260 174.900 -0.030 0.000 1.017 100 G CA -0.506 44.581 45.100 -0.021 0.000 0.713 100 G HN 0.658 nan 8.290 nan 0.000 0.481 101 R N 1.339 121.819 120.500 -0.034 0.000 2.638 101 R HA 0.410 4.750 4.340 -0.000 0.000 0.268 101 R C 0.281 176.550 176.300 -0.052 0.000 1.006 101 R CA 0.488 56.556 56.100 -0.053 0.000 1.088 101 R CB 0.490 30.763 30.300 -0.046 0.000 0.950 101 R HN 0.310 nan 8.270 nan 0.000 0.419 102 V N 7.258 127.125 119.914 -0.079 0.000 2.406 102 V HA 0.156 4.276 4.120 -0.000 0.000 0.272 102 V C 0.916 176.950 176.094 -0.101 0.000 1.043 102 V CA -0.152 62.112 62.300 -0.060 0.000 0.915 102 V CB 1.216 32.996 31.823 -0.072 0.000 0.988 102 V HN 0.912 nan 8.190 nan 0.000 0.466 103 M N 3.469 122.992 119.600 -0.128 0.000 2.691 103 M HA 0.393 4.873 4.480 -0.000 0.000 0.261 103 M C -0.518 175.342 176.300 -0.734 0.000 1.227 103 M CA 1.246 56.273 55.300 -0.453 0.000 1.197 103 M CB 0.552 32.855 32.600 -0.495 0.000 1.294 103 M HN 0.502 nan 8.290 nan 0.000 0.508 104 F N 0.681 120.711 119.950 0.133 0.000 2.574 104 F HA 0.396 4.923 4.527 -0.000 0.000 0.313 104 F C -0.503 175.435 175.800 0.231 0.000 1.130 104 F CA -1.282 56.827 58.000 0.182 0.000 0.936 104 F CB 1.309 40.396 39.000 0.145 0.000 1.219 104 F HN -0.173 nan 8.300 nan 0.000 0.445 105 E N 3.104 123.608 120.200 0.507 0.000 2.166 105 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 105 E C -0.775 176.152 176.600 0.545 0.000 0.941 105 E CA -0.731 55.982 56.400 0.521 0.000 0.784 105 E CB 2.670 32.722 29.700 0.588 0.000 1.115 105 E HN 0.460 nan 8.360 nan 0.000 0.399 106 V N -0.978 119.196 119.914 0.434 0.000 2.630 106 V HA 0.980 5.100 4.120 -0.000 0.000 0.305 106 V C -0.136 176.158 176.094 0.332 0.000 1.046 106 V CA -0.814 61.690 62.300 0.340 0.000 0.934 106 V CB 1.475 33.469 31.823 0.285 0.000 1.003 106 V HN 0.779 nan 8.190 nan 0.000 0.451 107 A N 1.819 124.765 122.820 0.210 0.000 2.606 107 A HA 0.873 5.193 4.320 -0.000 0.000 0.293 107 A C 0.555 178.161 177.584 0.037 0.000 1.082 107 A CA -0.231 51.916 52.037 0.184 0.000 0.685 107 A CB 1.138 20.317 19.000 0.299 0.000 1.284 107 A HN 2.662 nan 8.150 nan 0.000 0.408 108 G N -1.126 107.695 108.800 0.036 0.000 2.160 108 G HA2 0.192 4.152 3.960 -0.000 0.000 0.244 108 G HA3 0.192 4.152 3.960 -0.000 0.000 0.244 108 G C 0.299 175.136 174.900 -0.104 0.000 1.022 108 G CA 0.776 45.860 45.100 -0.027 0.000 0.741 108 G HN 2.361 nan 8.290 nan 0.000 0.508 109 V N -3.897 115.966 119.914 -0.084 0.000 3.181 109 V HA 0.954 5.074 4.120 -0.000 0.000 0.308 109 V C 0.480 176.566 176.094 -0.014 0.000 1.214 109 V CA -0.135 62.083 62.300 -0.136 0.000 1.053 109 V CB 1.458 33.072 31.823 -0.347 0.000 1.069 109 V HN 1.177 nan 8.190 nan 0.000 0.441 110 T N -1.634 112.909 114.554 -0.019 0.000 2.828 110 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 110 T C 0.860 175.552 174.700 -0.013 0.000 1.019 110 T CA 0.302 62.416 62.100 0.024 0.000 1.031 110 T CB 1.117 69.995 68.868 0.017 0.000 1.001 110 T HN 0.833 nan 8.240 nan 0.000 0.531 111 E N 1.089 121.285 120.200 -0.006 0.000 2.021 111 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 111 E C 2.253 178.741 176.600 -0.187 0.000 1.015 111 E CA 1.614 57.898 56.400 -0.192 0.000 0.824 111 E CB -0.164 29.503 29.700 -0.055 0.000 0.762 111 E HN 0.901 nan 8.360 nan 0.000 0.454 112 E N 1.301 121.461 120.200 -0.066 0.000 2.339 112 E HA -0.285 4.065 4.350 -0.000 0.000 0.201 112 E C 1.660 178.270 176.600 0.017 0.000 1.015 112 E CA 1.412 57.798 56.400 -0.024 0.000 0.841 112 E CB -0.299 29.411 29.700 0.016 0.000 0.754 112 E HN 0.456 nan 8.360 nan 0.000 0.508 113 Q N 0.107 119.922 119.800 0.024 0.000 2.200 113 Q HA 0.170 4.510 4.340 -0.000 0.000 0.197 113 Q C 2.332 178.367 176.000 0.058 0.000 0.953 113 Q CA 0.927 56.818 55.803 0.147 0.000 0.851 113 Q CB 0.010 28.830 28.738 0.136 0.000 0.938 113 Q HN 0.406 nan 8.270 nan 0.000 0.488 114 A N 1.154 123.916 122.820 -0.098 0.000 1.877 114 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 114 A C 2.074 179.533 177.584 -0.210 0.000 1.186 114 A CA 1.347 53.285 52.037 -0.164 0.000 0.620 114 A CB -0.400 18.329 19.000 -0.452 0.000 0.822 114 A HN 0.215 nan 8.150 nan 0.000 0.443 115 M N -0.592 118.835 119.600 -0.288 0.000 2.073 115 M HA -0.170 4.310 4.480 -0.000 0.000 0.258 115 M C 1.976 178.195 176.300 -0.136 0.000 1.070 115 M CA 2.128 57.309 55.300 -0.199 0.000 1.103 115 M CB -1.645 30.857 32.600 -0.164 0.000 1.321 115 M HN 0.521 nan 8.290 nan 0.000 0.405 116 E N 0.350 120.469 120.200 -0.135 0.000 2.023 116 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 116 E C 2.059 178.467 176.600 -0.320 0.000 1.003 116 E CA 2.058 58.347 56.400 -0.186 0.000 0.809 116 E CB -0.420 29.186 29.700 -0.156 0.000 0.755 116 E HN 0.405 nan 8.360 nan 0.000 0.449 117 A N 0.571 123.121 122.820 -0.450 0.000 1.865 117 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 117 A C 2.401 179.867 177.584 -0.197 0.000 1.191 117 A CA 1.696 53.494 52.037 -0.399 0.000 0.623 117 A CB -0.992 17.897 19.000 -0.185 0.000 0.826 117 A HN 0.360 nan 8.150 nan 0.000 0.444 118 L N -1.076 120.084 121.223 -0.106 0.000 2.261 118 L HA -0.180 4.159 4.340 -0.000 0.000 0.216 118 L C 2.798 179.619 176.870 -0.081 0.000 1.114 118 L CA 1.499 56.300 54.840 -0.064 0.000 0.777 118 L CB -0.416 41.646 42.059 0.005 0.000 0.910 118 L HN 0.521 nan 8.230 nan 0.000 0.440 119 R N 0.404 120.847 120.500 -0.095 0.000 2.062 119 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 119 R C 2.290 178.561 176.300 -0.047 0.000 1.125 119 R CA 0.959 57.010 56.100 -0.081 0.000 0.966 119 R CB 0.051 30.321 30.300 -0.050 0.000 0.861 119 R HN 0.148 nan 8.270 nan 0.000 0.433 120 I N 1.757 122.313 120.570 -0.023 0.000 2.248 120 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 120 I C 2.559 178.680 176.117 0.007 0.000 1.107 120 I CA 1.556 62.889 61.300 0.055 0.000 1.373 120 I CB -1.599 36.364 38.000 -0.063 0.000 1.055 120 I HN 0.274 nan 8.210 nan 0.000 0.418 121 A N 0.963 123.718 122.820 -0.109 0.000 1.902 121 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 121 A C 2.507 180.029 177.584 -0.103 0.000 1.181 121 A CA 1.802 53.736 52.037 -0.171 0.000 0.623 121 A CB -1.358 17.437 19.000 -0.342 0.000 0.818 121 A HN 0.438 nan 8.150 nan 0.000 0.443 122 G N -1.855 106.881 108.800 -0.106 0.000 2.479 122 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 122 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 122 G C 1.368 176.175 174.900 -0.156 0.000 1.115 122 G CA 0.996 46.023 45.100 -0.122 0.000 0.757 122 G HN 0.702 nan 8.290 nan 0.000 0.560 123 H N 0.204 119.254 119.070 -0.033 0.000 2.529 123 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 123 H C 1.913 177.229 175.328 -0.020 0.000 0.999 123 H CA 0.889 56.922 56.048 -0.025 0.000 1.256 123 H CB 0.454 30.196 29.762 -0.033 0.000 1.402 123 H HN 0.262 nan 8.280 nan 0.000 0.566 124 K N 0.545 120.987 120.400 0.070 0.000 2.323 124 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 124 K C 0.874 177.498 176.600 0.040 0.000 1.043 124 K CA 0.048 56.360 56.287 0.041 0.000 0.997 124 K CB 0.472 32.976 32.500 0.007 0.000 0.807 124 K HN 0.179 nan 8.250 nan 0.000 0.497 125 L N 4.167 125.413 121.223 0.039 0.000 2.331 125 L HA 0.127 4.467 4.340 -0.000 0.000 0.278 125 L C -1.302 175.590 176.870 0.036 0.000 1.106 125 L CA -1.497 53.375 54.840 0.054 0.000 0.824 125 L CB 0.841 42.950 42.059 0.082 0.000 1.142 125 L HN -0.110 nan 8.230 nan 0.000 0.443 126 P HA 0.008 nan 4.420 nan 0.000 0.250 126 P C -0.131 177.178 177.300 0.015 0.000 1.239 126 P CA 1.008 64.123 63.100 0.024 0.000 0.756 126 P CB -0.027 31.687 31.700 0.024 0.000 1.013 127 I N -1.172 119.407 120.570 0.015 0.000 2.934 127 I HA 0.321 4.491 4.170 -0.000 0.000 0.306 127 I C 0.385 176.500 176.117 -0.004 0.000 1.110 127 I CA -1.502 59.803 61.300 0.007 0.000 1.019 127 I CB 2.594 40.604 38.000 0.017 0.000 1.227 127 I HN -0.381 nan 8.210 nan 0.000 0.434 128 K N 2.468 122.863 120.400 -0.008 0.000 2.350 128 K HA 0.380 4.700 4.320 -0.000 0.000 0.279 128 K C -0.147 176.448 176.600 -0.008 0.000 1.027 128 K CA -0.010 56.267 56.287 -0.015 0.000 0.969 128 K CB 1.021 33.514 32.500 -0.013 0.000 0.954 128 K HN 0.796 nan 8.250 nan 0.000 0.474 129 T N -0.469 114.077 114.554 -0.014 0.000 2.716 129 T HA 0.539 4.888 4.350 -0.000 0.000 0.286 129 T C -0.986 173.716 174.700 0.004 0.000 1.052 129 T CA -1.013 61.090 62.100 0.005 0.000 1.024 129 T CB 2.146 71.022 68.868 0.014 0.000 1.349 129 T HN 0.320 nan 8.240 nan 0.000 0.525 130 K N 0.475 120.889 120.400 0.024 0.000 2.557 130 K HA 0.450 4.770 4.320 -0.000 0.000 0.261 130 K C -1.813 174.821 176.600 0.057 0.000 0.932 130 K CA -0.672 55.633 56.287 0.029 0.000 0.829 130 K CB 2.067 34.581 32.500 0.025 0.000 1.358 130 K HN 0.810 nan 8.250 nan 0.000 0.430 131 I N 3.409 124.017 120.570 0.063 0.000 2.354 131 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 131 I C 0.047 176.252 176.117 0.147 0.000 0.989 131 I CA -1.242 60.120 61.300 0.104 0.000 1.188 131 I CB 1.676 39.718 38.000 0.070 0.000 1.342 131 I HN 0.079 nan 8.210 nan 0.000 0.457 132 V N 6.177 126.206 119.914 0.191 0.000 2.581 132 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 132 V C 1.025 177.279 176.094 0.267 0.000 1.041 132 V CA -0.814 61.596 62.300 0.182 0.000 0.907 132 V CB 2.043 33.930 31.823 0.107 0.000 0.994 132 V HN 0.733 nan 8.190 nan 0.000 0.442 133 R N 1.919 122.526 120.500 0.177 0.000 2.104 133 R HA 0.084 4.424 4.340 -0.000 0.000 0.219 133 R C 1.356 177.499 176.300 -0.262 0.000 1.150 133 R CA 1.686 57.730 56.100 -0.093 0.000 0.900 133 R CB -0.087 30.205 30.300 -0.012 0.000 0.804 133 R HN 0.701 nan 8.270 nan 0.000 0.448 134 R N -0.773 119.658 120.500 -0.114 0.000 2.519 134 R HA -0.017 4.323 4.340 -0.000 0.000 0.050 134 R C -0.244 176.050 176.300 -0.011 0.000 0.501 134 R CA 0.938 56.990 56.100 -0.081 0.000 0.746 134 R CB -1.103 29.103 30.300 -0.157 0.000 0.882 134 R HN 0.252 nan 8.270 nan 0.000 0.576 135 D N 0.347 120.768 120.400 0.034 0.000 3.643 135 D HA -0.351 4.289 4.640 -0.000 0.000 0.495 135 D C 1.009 177.338 176.300 0.049 0.000 0.524 135 D CA 3.894 57.962 54.000 0.114 0.000 1.287 135 D CB -0.983 40.003 40.800 0.309 0.000 0.324 135 D HN 0.633 nan 8.370 nan 0.000 0.229 136 A N -3.967 118.892 122.820 0.065 0.000 2.270 136 A HA 0.077 4.397 4.320 -0.000 0.000 0.166 136 A C -0.439 177.081 177.584 -0.106 0.000 2.220 136 A CA -0.096 51.892 52.037 -0.082 0.000 1.443 136 A CB -0.500 18.396 19.000 -0.174 0.000 1.368 136 A HN 0.254 nan 8.150 nan 0.000 0.346 137 Y N 2.669 122.920 120.300 -0.080 0.000 2.863 137 Y HA 0.142 4.692 4.550 -0.000 0.000 0.359 137 Y C 1.026 176.825 175.900 -0.168 0.000 1.312 137 Y CA 1.367 59.409 58.100 -0.096 0.000 1.650 137 Y CB 0.063 38.487 38.460 -0.061 0.000 1.201 137 Y HN 0.379 nan 8.280 nan 0.000 0.531 138 D N 0.572 120.906 120.400 -0.111 0.000 3.112 138 D HA 0.281 4.921 4.640 -0.000 0.000 0.212 138 D C 0.132 176.271 176.300 -0.269 0.000 1.376 138 D CA 0.131 53.980 54.000 -0.252 0.000 1.411 138 D CB 0.571 41.248 40.800 -0.205 0.000 0.965 138 D HN 0.460 nan 8.370 nan 0.000 0.192 139 E N 0.000 120.090 120.200 -0.183 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 139 E CB 0.000 29.602 29.700 -0.163 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440