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 3ak8_1_F DATA FIRST_RESID 9 DATA SEQUENCE TKASNLLYTR NDVSESDKKA TVELLNRQVI QFIDLSLITK QAHWNMRGAN DATA SEQUENCE FIAVHEMLDG FRTALTDHLD TMAERAVQLG GVALGTTQVI NSKTPLKSYP DATA SEQUENCE LDIHNVQDHL KELADRYAVV ANDVRKAIGE AKDEDTADIF TAASRDLDKF DATA SEQUENCE LWFIESNIE 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.705 174.700 0.008 0.000 1.109 9 T CA 0.000 62.105 62.100 0.008 0.000 1.349 9 T CB 0.000 68.872 68.868 0.007 0.000 0.612 10 K N 2.069 122.474 120.400 0.008 0.000 2.026 10 K HA 0.111 4.431 4.320 0.001 0.000 0.208 10 K C 2.553 179.158 176.600 0.009 0.000 1.048 10 K CA 1.525 57.817 56.287 0.009 0.000 0.929 10 K CB -0.284 32.222 32.500 0.009 0.000 0.713 10 K HN 0.348 nan 8.250 nan 0.000 0.439 11 A N 1.402 124.227 122.820 0.009 0.000 1.892 11 A HA -0.211 4.110 4.320 0.001 0.000 0.218 11 A C 2.100 179.689 177.584 0.008 0.000 1.188 11 A CA 2.457 54.499 52.037 0.009 0.000 0.631 11 A CB -0.638 18.367 19.000 0.009 0.000 0.822 11 A HN 0.427 nan 8.150 nan 0.000 0.447 12 S N -0.891 114.814 115.700 0.008 0.000 2.575 12 S HA 0.108 4.579 4.470 0.001 0.000 0.215 12 S C 0.348 174.952 174.600 0.007 0.000 0.966 12 S CA -0.320 57.884 58.200 0.007 0.000 0.911 12 S CB -0.675 62.529 63.200 0.006 0.000 0.780 12 S HN 0.574 nan 8.310 nan 0.000 0.514 13 N N 1.488 120.193 118.700 0.009 0.000 2.454 13 N HA 0.273 5.014 4.740 0.001 0.000 0.260 13 N C -0.882 174.635 175.510 0.012 0.000 1.218 13 N CA -0.048 53.009 53.050 0.012 0.000 0.904 13 N CB 0.423 38.918 38.487 0.014 0.000 1.065 13 N HN 0.334 nan 8.380 nan 0.000 0.462 14 L N 3.004 124.235 121.223 0.013 0.000 2.343 14 L HA 0.396 4.736 4.340 0.001 0.000 0.275 14 L C 0.131 177.013 176.870 0.020 0.000 1.056 14 L CA -0.822 54.022 54.840 0.007 0.000 0.804 14 L CB 1.050 43.107 42.059 -0.004 0.000 1.203 14 L HN 0.325 nan 8.230 nan 0.000 0.440 15 L N 1.789 123.020 121.223 0.014 0.000 2.397 15 L HA 0.147 4.488 4.340 0.001 0.000 0.271 15 L C -0.234 176.656 176.870 0.033 0.000 1.148 15 L CA -0.325 54.537 54.840 0.037 0.000 0.825 15 L CB 0.312 42.385 42.059 0.023 0.000 1.117 15 L HN 0.462 nan 8.230 nan 0.000 0.456 16 Y N 2.527 122.824 120.300 -0.005 0.000 2.717 16 Y HA 0.099 4.649 4.550 0.000 0.000 0.330 16 Y C 0.336 176.232 175.900 -0.007 0.000 1.217 16 Y CA 0.560 58.656 58.100 -0.006 0.000 1.506 16 Y CB 0.670 39.127 38.460 -0.005 0.000 1.268 16 Y HN 0.558 nan 8.280 nan 0.000 0.561 17 T N 5.761 119.722 114.554 -0.988 0.000 2.900 17 T HA 0.355 4.705 4.350 0.001 0.000 0.303 17 T C 0.530 174.695 174.700 -0.891 0.000 1.142 17 T CA -0.858 60.783 62.100 -0.764 0.000 1.007 17 T CB 1.269 69.950 68.868 -0.312 0.000 1.156 17 T HN 0.812 nan 8.240 nan 0.000 0.490 18 R N 1.562 121.780 120.500 -0.469 0.000 2.237 18 R HA 0.042 4.383 4.340 0.001 0.000 0.219 18 R C 0.968 177.173 176.300 -0.159 0.000 1.080 18 R CA 0.203 56.178 56.100 -0.208 0.000 0.995 18 R CB -0.130 30.151 30.300 -0.033 0.000 0.875 18 R HN 0.462 nan 8.270 nan 0.000 0.462 19 N N 2.418 121.012 118.700 -0.176 0.000 2.440 19 N HA -0.102 4.639 4.740 0.001 0.000 0.265 19 N C -0.264 175.175 175.510 -0.118 0.000 1.239 19 N CA 0.462 53.439 53.050 -0.122 0.000 0.909 19 N CB 0.809 39.226 38.487 -0.116 0.000 1.066 19 N HN 0.167 nan 8.380 nan 0.000 0.474 20 D N 2.714 123.068 120.400 -0.077 0.000 2.427 20 D HA 0.018 4.658 4.640 0.001 0.000 0.224 20 D C 0.091 176.362 176.300 -0.048 0.000 1.157 20 D CA -0.344 53.620 54.000 -0.059 0.000 0.828 20 D CB -0.330 40.449 40.800 -0.035 0.000 0.974 20 D HN 0.093 nan 8.370 nan 0.000 0.498 21 V N 1.907 121.788 119.914 -0.055 0.000 2.814 21 V HA 0.005 4.125 4.120 0.001 0.000 0.307 21 V C 1.320 177.390 176.094 -0.040 0.000 1.089 21 V CA 0.037 62.310 62.300 -0.046 0.000 1.212 21 V CB 0.524 32.316 31.823 -0.052 0.000 0.912 21 V HN 0.490 nan 8.190 nan 0.000 0.497 22 S N 3.082 118.764 115.700 -0.028 0.000 2.576 22 S HA 0.042 4.512 4.470 0.001 0.000 0.272 22 S C 1.105 175.692 174.600 -0.021 0.000 1.352 22 S CA 0.351 58.538 58.200 -0.020 0.000 1.021 22 S CB 0.664 63.856 63.200 -0.014 0.000 0.887 22 S HN 0.851 nan 8.310 nan 0.000 0.542 23 E N 1.310 121.502 120.200 -0.013 0.000 2.085 23 E HA -0.206 4.145 4.350 0.001 0.000 0.194 23 E C 2.119 178.714 176.600 -0.009 0.000 0.994 23 E CA 1.702 58.096 56.400 -0.010 0.000 0.801 23 E CB -0.346 29.354 29.700 -0.000 0.000 0.743 23 E HN 0.906 nan 8.360 nan 0.000 0.453 24 S N 0.405 116.101 115.700 -0.006 0.000 2.383 24 S HA -0.160 4.310 4.470 0.001 0.000 0.227 24 S C 1.574 176.170 174.600 -0.006 0.000 1.026 24 S CA 1.317 59.514 58.200 -0.004 0.000 0.981 24 S CB -0.233 62.966 63.200 -0.002 0.000 0.818 24 S HN 0.207 nan 8.310 nan 0.000 0.472 25 D N 1.831 122.225 120.400 -0.011 0.000 2.144 25 D HA 0.013 4.653 4.640 0.001 0.000 0.200 25 D C 2.006 178.295 176.300 -0.018 0.000 0.978 25 D CA 1.107 55.099 54.000 -0.014 0.000 0.833 25 D CB -0.242 40.547 40.800 -0.019 0.000 0.961 25 D HN 0.512 nan 8.370 nan 0.000 0.470 26 K N 0.667 121.053 120.400 -0.024 0.000 2.002 26 K HA -0.100 4.221 4.320 0.001 0.000 0.209 26 K C 2.110 178.699 176.600 -0.018 0.000 1.048 26 K CA 1.023 57.293 56.287 -0.029 0.000 0.930 26 K CB 0.031 32.510 32.500 -0.035 0.000 0.714 26 K HN 0.039 nan 8.250 nan 0.000 0.438 27 K N 0.355 120.748 120.400 -0.011 0.000 2.057 27 K HA -0.127 4.193 4.320 0.001 0.000 0.207 27 K C 2.213 178.814 176.600 0.003 0.000 1.049 27 K CA 1.329 57.614 56.287 -0.004 0.000 0.931 27 K CB -0.145 32.355 32.500 -0.001 0.000 0.714 27 K HN 0.150 nan 8.250 nan 0.000 0.440 28 A N 0.818 123.640 122.820 0.003 0.000 1.898 28 A HA -0.129 4.192 4.320 0.001 0.000 0.216 28 A C 2.194 179.792 177.584 0.022 0.000 1.181 28 A CA 1.894 53.939 52.037 0.012 0.000 0.620 28 A CB -0.823 18.183 19.000 0.011 0.000 0.819 28 A HN 0.247 nan 8.150 nan 0.000 0.442 29 T N -0.334 114.227 114.554 0.011 0.000 2.777 29 T HA -0.101 4.250 4.350 0.001 0.000 0.266 29 T C 1.862 176.574 174.700 0.019 0.000 1.040 29 T CA 1.465 63.572 62.100 0.012 0.000 1.141 29 T CB -0.426 68.425 68.868 -0.029 0.000 0.868 29 T HN 0.133 nan 8.240 nan 0.000 0.444 30 V N 1.593 121.509 119.914 0.004 0.000 2.332 30 V HA -0.155 3.965 4.120 0.001 0.000 0.248 30 V C 2.752 178.861 176.094 0.026 0.000 1.055 30 V CA 1.555 63.859 62.300 0.006 0.000 1.038 30 V CB -0.480 31.341 31.823 -0.004 0.000 0.651 30 V HN 0.433 nan 8.190 nan 0.000 0.450 31 E N 0.012 120.228 120.200 0.027 0.000 2.051 31 E HA -0.179 4.171 4.350 0.001 0.000 0.192 31 E C 2.238 178.867 176.600 0.048 0.000 0.991 31 E CA 1.343 57.761 56.400 0.030 0.000 0.799 31 E CB -0.258 29.455 29.700 0.022 0.000 0.748 31 E HN 0.536 nan 8.360 nan 0.000 0.449 32 L N 0.449 121.719 121.223 0.080 0.000 2.046 32 L HA -0.203 4.137 4.340 0.001 0.000 0.208 32 L C 2.658 179.648 176.870 0.200 0.000 1.077 32 L CA 0.828 55.744 54.840 0.128 0.000 0.747 32 L CB -0.437 41.762 42.059 0.234 0.000 0.896 32 L HN 0.116 nan 8.230 nan 0.000 0.432 33 L N -0.498 120.859 121.223 0.223 0.000 2.027 33 L HA -0.186 4.155 4.340 0.001 0.000 0.206 33 L C 2.403 179.328 176.870 0.092 0.000 1.074 33 L CA 1.017 55.983 54.840 0.211 0.000 0.745 33 L CB -0.561 41.538 42.059 0.067 0.000 0.898 33 L HN 0.315 nan 8.230 nan 0.000 0.433 34 N N -0.078 118.654 118.700 0.053 0.000 2.223 34 N HA -0.149 4.591 4.740 0.001 0.000 0.185 34 N C 1.908 177.433 175.510 0.026 0.000 1.016 34 N CA 0.971 54.039 53.050 0.030 0.000 0.863 34 N CB -0.140 38.360 38.487 0.022 0.000 0.983 34 N HN 0.257 nan 8.380 nan 0.000 0.429 35 R N 0.571 121.084 120.500 0.022 0.000 2.081 35 R HA -0.053 4.287 4.340 0.001 0.000 0.235 35 R C 1.831 178.136 176.300 0.009 0.000 1.131 35 R CA 0.979 57.083 56.100 0.007 0.000 0.960 35 R CB -0.006 30.286 30.300 -0.013 0.000 0.856 35 R HN 0.329 nan 8.270 nan 0.000 0.436 36 Q N 0.047 119.838 119.800 -0.016 0.000 2.083 36 Q HA -0.064 4.276 4.340 0.001 0.000 0.198 36 Q C 2.325 178.336 176.000 0.019 0.000 0.969 36 Q CA 0.967 56.755 55.803 -0.024 0.000 0.838 36 Q CB -0.418 28.203 28.738 -0.194 0.000 0.900 36 Q HN 0.161 nan 8.270 nan 0.000 0.436 37 V N 1.453 121.358 119.914 -0.015 0.000 2.282 37 V HA -0.272 3.848 4.120 0.001 0.000 0.249 37 V C 2.352 178.497 176.094 0.084 0.000 1.057 37 V CA 1.624 63.931 62.300 0.012 0.000 1.032 37 V CB -0.578 31.248 31.823 0.005 0.000 0.645 37 V HN 0.244 nan 8.190 nan 0.000 0.447 38 I N 0.343 120.953 120.570 0.067 0.000 2.179 38 I HA -0.322 3.848 4.170 0.001 0.000 0.242 38 I C 2.789 178.955 176.117 0.082 0.000 1.088 38 I CA 2.135 63.473 61.300 0.063 0.000 1.357 38 I CB -0.429 37.596 38.000 0.041 0.000 1.051 38 I HN 0.503 nan 8.210 nan 0.000 0.409 39 Q N 0.018 119.882 119.800 0.106 0.000 2.230 39 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 39 Q C 2.056 178.107 176.000 0.085 0.000 0.963 39 Q CA 1.386 57.236 55.803 0.078 0.000 0.866 39 Q CB -0.457 28.308 28.738 0.045 0.000 0.931 39 Q HN 0.320 nan 8.270 nan 0.000 0.452 40 F N 1.379 121.296 119.950 -0.056 0.000 2.186 40 F HA 0.007 4.535 4.527 0.000 0.000 0.299 40 F C 2.041 177.815 175.800 -0.043 0.000 1.090 40 F CA 0.633 58.600 58.000 -0.055 0.000 1.307 40 F CB -0.145 38.848 39.000 -0.013 0.000 1.019 40 F HN 0.009 nan 8.300 nan 0.000 0.489 41 I N -0.285 120.381 120.570 0.160 0.000 2.179 41 I HA -0.301 3.870 4.170 0.001 0.000 0.242 41 I C 2.238 178.369 176.117 0.023 0.000 1.088 41 I CA 1.710 63.057 61.300 0.078 0.000 1.357 41 I CB -0.406 37.633 38.000 0.065 0.000 1.051 41 I HN 0.041 nan 8.210 nan 0.000 0.409 42 D N 0.896 121.305 120.400 0.015 0.000 2.117 42 D HA -0.204 4.436 4.640 0.001 0.000 0.197 42 D C 2.039 178.299 176.300 -0.066 0.000 0.987 42 D CA 1.158 55.150 54.000 -0.013 0.000 0.829 42 D CB -0.063 40.738 40.800 0.001 0.000 0.961 42 D HN 0.113 nan 8.370 nan 0.000 0.460 43 L N 0.367 121.516 121.223 -0.124 0.000 2.131 43 L HA -0.140 4.201 4.340 0.001 0.000 0.210 43 L C 2.357 179.111 176.870 -0.193 0.000 1.092 43 L CA 2.016 56.716 54.840 -0.233 0.000 0.759 43 L CB -0.769 41.014 42.059 -0.459 0.000 0.903 43 L HN 0.169 nan 8.230 nan 0.000 0.435 44 S N -1.242 114.384 115.700 -0.123 0.000 2.383 44 S HA -0.165 4.306 4.470 0.001 0.000 0.227 44 S C 2.020 176.543 174.600 -0.129 0.000 1.026 44 S CA 1.260 59.404 58.200 -0.095 0.000 0.981 44 S CB -0.825 62.358 63.200 -0.027 0.000 0.818 44 S HN 0.477 nan 8.310 nan 0.000 0.472 45 L N 0.690 121.853 121.223 -0.099 0.000 2.017 45 L HA -0.026 4.314 4.340 0.001 0.000 0.208 45 L C 2.693 179.451 176.870 -0.187 0.000 1.073 45 L CA 1.443 56.220 54.840 -0.105 0.000 0.745 45 L CB -0.697 41.346 42.059 -0.026 0.000 0.894 45 L HN 0.306 nan 8.230 nan 0.000 0.432 46 I N -0.367 120.087 120.570 -0.193 0.000 2.208 46 I HA -0.295 3.875 4.170 0.001 0.000 0.245 46 I C 2.536 178.408 176.117 -0.409 0.000 1.097 46 I CA 1.524 62.620 61.300 -0.341 0.000 1.363 46 I CB -0.446 37.395 38.000 -0.264 0.000 1.051 46 I HN 0.277 nan 8.210 nan 0.000 0.413 47 T N 0.523 114.925 114.554 -0.252 0.000 2.684 47 T HA -0.170 4.180 4.350 0.001 0.000 0.267 47 T C 1.978 176.448 174.700 -0.383 0.000 1.036 47 T CA 1.150 63.130 62.100 -0.200 0.000 1.148 47 T CB -0.082 68.750 68.868 -0.060 0.000 0.863 47 T HN 0.205 nan 8.240 nan 0.000 0.436 48 K N 0.754 120.828 120.400 -0.544 0.000 2.103 48 K HA -0.029 4.291 4.320 0.001 0.000 0.204 48 K C 2.462 178.408 176.600 -1.090 0.000 1.052 48 K CA 0.924 56.620 56.287 -0.985 0.000 0.945 48 K CB -0.348 31.457 32.500 -1.158 0.000 0.722 48 K HN 0.259 nan 8.250 nan 0.000 0.443 49 Q N 1.163 120.586 119.800 -0.628 0.000 2.077 49 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 49 Q C 1.826 177.763 176.000 -0.105 0.000 0.989 49 Q CA 2.314 58.007 55.803 -0.184 0.000 0.853 49 Q CB -0.384 28.272 28.738 -0.136 0.000 0.907 49 Q HN 0.268 nan 8.270 nan 0.000 0.418 50 A N -0.631 122.024 122.820 -0.274 0.000 1.873 50 A HA -0.198 4.122 4.320 0.001 0.000 0.215 50 A C 2.029 179.434 177.584 -0.299 0.000 1.186 50 A CA 1.791 53.659 52.037 -0.281 0.000 0.616 50 A CB -1.179 17.733 19.000 -0.147 0.000 0.823 50 A HN 0.794 nan 8.150 nan 0.000 0.442 51 H N -2.408 116.452 119.070 -0.352 0.000 2.387 51 H HA -0.187 4.370 4.556 0.001 0.000 0.299 51 H C 1.752 177.134 175.328 0.090 0.000 1.090 51 H CA 1.918 57.816 56.048 -0.250 0.000 1.332 51 H CB -0.220 29.252 29.762 -0.482 0.000 1.386 51 H HN 0.584 nan 8.280 nan 0.000 0.516 52 W N 0.803 122.131 121.300 0.047 0.000 2.436 52 W HA 0.018 4.678 4.660 0.000 0.000 0.284 52 W C 0.951 177.507 176.519 0.062 0.000 1.225 52 W CA 0.526 57.900 57.345 0.049 0.000 1.271 52 W CB -0.380 29.148 29.460 0.114 0.000 1.114 52 W HN 0.386 nan 8.180 nan 0.000 0.559 53 N N 0.018 118.874 118.700 0.260 0.000 2.238 53 N HA 0.076 4.816 4.740 0.001 0.000 0.222 53 N C 0.316 175.958 175.510 0.220 0.000 1.133 53 N CA 0.138 53.340 53.050 0.253 0.000 0.854 53 N CB 0.198 38.846 38.487 0.269 0.000 1.041 53 N HN 0.185 nan 8.380 nan 0.000 0.510 54 M N 0.309 119.967 119.600 0.098 0.000 2.444 54 M HA 0.559 5.039 4.480 0.001 0.000 0.319 54 M C -0.162 176.284 176.300 0.243 0.000 1.183 54 M CA -0.587 54.819 55.300 0.177 0.000 1.032 54 M CB 1.917 34.550 32.600 0.054 0.000 1.569 54 M HN -0.119 nan 8.290 nan 0.000 0.468 55 R N 0.533 121.163 120.500 0.216 0.000 2.690 55 R HA 0.903 5.244 4.340 0.001 0.000 0.269 55 R C -0.627 175.727 176.300 0.091 0.000 1.037 55 R CA -0.429 55.682 56.100 0.020 0.000 0.877 55 R CB 1.040 31.264 30.300 -0.127 0.000 1.255 55 R HN 1.300 nan 8.270 nan 0.000 0.467 56 G N 0.168 108.989 108.800 0.035 0.000 2.352 56 G HA2 0.315 4.275 3.960 0.001 0.000 0.324 56 G HA3 0.315 4.275 3.960 0.001 0.000 0.324 56 G C -0.883 174.069 174.900 0.087 0.000 1.249 56 G CA -0.407 44.725 45.100 0.055 0.000 1.053 56 G HN 1.024 nan 8.290 nan 0.000 0.492 57 A N -0.216 122.642 122.820 0.063 0.000 2.540 57 A HA 0.497 4.817 4.320 0.001 0.000 0.239 57 A C 1.323 178.947 177.584 0.066 0.000 1.061 57 A CA 1.794 53.864 52.037 0.055 0.000 0.758 57 A CB -0.186 18.833 19.000 0.032 0.000 0.991 57 A HN 2.596 nan 8.150 nan 0.000 0.502 58 N N -0.033 118.699 118.700 0.053 0.000 2.782 58 N HA -0.243 4.498 4.740 0.001 0.000 0.251 58 N C 0.078 175.606 175.510 0.031 0.000 1.101 58 N CA 1.489 54.551 53.050 0.020 0.000 0.764 58 N CB -1.944 36.533 38.487 -0.017 0.000 1.122 58 N HN 0.820 nan 8.380 nan 0.000 0.561 59 F N 0.711 120.640 119.950 -0.036 0.000 2.065 59 F HA -0.114 4.413 4.527 0.001 0.000 0.298 59 F C 2.048 177.826 175.800 -0.037 0.000 1.112 59 F CA 2.117 60.092 58.000 -0.042 0.000 1.212 59 F CB -0.647 38.312 39.000 -0.067 0.000 0.975 59 F HN 0.231 nan 8.300 nan 0.000 0.476 60 I N 0.763 121.177 120.570 -0.260 0.000 2.252 60 I HA -0.071 4.099 4.170 0.001 0.000 0.245 60 I C 2.333 178.265 176.117 -0.308 0.000 1.102 60 I CA 1.705 62.752 61.300 -0.421 0.000 1.385 60 I CB -1.050 36.911 38.000 -0.066 0.000 1.064 60 I HN 0.210 nan 8.210 nan 0.000 0.414 61 A N -0.563 122.134 122.820 -0.205 0.000 1.929 61 A HA -0.074 4.247 4.320 0.001 0.000 0.216 61 A C 2.332 179.766 177.584 -0.250 0.000 1.176 61 A CA 1.726 53.645 52.037 -0.197 0.000 0.628 61 A CB -1.046 17.857 19.000 -0.162 0.000 0.816 61 A HN 0.301 nan 8.150 nan 0.000 0.444 62 V N -0.502 119.261 119.914 -0.253 0.000 2.358 62 V HA -0.259 3.861 4.120 0.001 0.000 0.246 62 V C 2.434 178.349 176.094 -0.299 0.000 1.047 62 V CA 2.404 64.546 62.300 -0.263 0.000 1.035 62 V CB -1.008 30.709 31.823 -0.177 0.000 0.658 62 V HN 0.847 nan 8.190 nan 0.000 0.452 63 H N 0.891 119.666 119.070 -0.492 0.000 2.289 63 H HA -0.217 4.339 4.556 0.001 0.000 0.296 63 H C 2.277 177.475 175.328 -0.217 0.000 1.091 63 H CA 2.536 58.301 56.048 -0.471 0.000 1.274 63 H CB -0.033 29.115 29.762 -1.024 0.000 1.364 63 H HN 0.536 nan 8.280 nan 0.000 0.490 64 E N -0.184 119.862 120.200 -0.257 0.000 2.072 64 E HA -0.185 4.165 4.350 0.001 0.000 0.191 64 E C 2.431 178.834 176.600 -0.328 0.000 0.985 64 E CA 0.973 57.227 56.400 -0.244 0.000 0.801 64 E CB -0.158 29.451 29.700 -0.151 0.000 0.750 64 E HN 0.557 nan 8.360 nan 0.000 0.452 65 M N 1.013 120.377 119.600 -0.393 0.000 2.082 65 M HA -0.234 4.246 4.480 0.001 0.000 0.258 65 M C 2.073 177.818 176.300 -0.925 0.000 1.069 65 M CA 1.648 56.598 55.300 -0.583 0.000 1.102 65 M CB -0.102 32.143 32.600 -0.591 0.000 1.336 65 M HN 0.105 nan 8.290 nan 0.000 0.404 66 L N -0.085 120.661 121.223 -0.796 0.000 2.191 66 L HA -0.229 4.111 4.340 0.001 0.000 0.212 66 L C 1.995 178.520 176.870 -0.574 0.000 1.103 66 L CA 1.348 55.745 54.840 -0.739 0.000 0.769 66 L CB -0.906 40.887 42.059 -0.443 0.000 0.908 66 L HN 0.390 nan 8.230 nan 0.000 0.438 67 D N 0.119 120.188 120.400 -0.552 0.000 2.117 67 D HA -0.132 4.508 4.640 0.001 0.000 0.198 67 D C 2.158 178.276 176.300 -0.303 0.000 0.982 67 D CA 1.355 55.053 54.000 -0.503 0.000 0.828 67 D CB -0.003 40.550 40.800 -0.412 0.000 0.967 67 D HN 0.206 nan 8.370 nan 0.000 0.464 68 G N -0.705 107.927 108.800 -0.279 0.000 2.408 68 G HA2 -0.208 3.752 3.960 0.001 0.000 0.217 68 G HA3 -0.208 3.752 3.960 0.001 0.000 0.217 68 G C 1.302 176.176 174.900 -0.043 0.000 1.150 68 G CA 0.240 45.261 45.100 -0.132 0.000 0.776 68 G HN 0.184 nan 8.290 nan 0.000 0.542 69 F N 1.458 121.159 119.950 -0.416 0.000 2.126 69 F HA -0.046 4.481 4.527 0.000 0.000 0.299 69 F C 2.644 178.305 175.800 -0.231 0.000 1.096 69 F CA 1.102 58.745 58.000 -0.595 0.000 1.255 69 F CB -0.996 37.647 39.000 -0.594 0.000 0.997 69 F HN 0.120 nan 8.300 nan 0.000 0.479 70 R N 0.718 121.208 120.500 -0.017 0.000 2.096 70 R HA -0.165 4.175 4.340 0.001 0.000 0.240 70 R C 2.010 178.310 176.300 0.001 0.000 1.139 70 R CA 2.462 58.531 56.100 -0.050 0.000 0.952 70 R CB -1.355 28.834 30.300 -0.185 0.000 0.854 70 R HN 0.229 nan 8.270 nan 0.000 0.436 71 T N 0.320 114.868 114.554 -0.010 0.000 2.746 71 T HA -0.091 4.259 4.350 0.001 0.000 0.267 71 T C 1.800 176.540 174.700 0.068 0.000 1.039 71 T CA 1.587 63.697 62.100 0.017 0.000 1.142 71 T CB -0.543 68.325 68.868 0.001 0.000 0.866 71 T HN 0.455 nan 8.240 nan 0.000 0.444 72 A N 1.182 124.086 122.820 0.140 0.000 1.898 72 A HA 0.072 4.392 4.320 0.001 0.000 0.216 72 A C 2.314 180.079 177.584 0.302 0.000 1.181 72 A CA 1.023 53.198 52.037 0.231 0.000 0.620 72 A CB -0.818 18.488 19.000 0.509 0.000 0.819 72 A HN 0.460 nan 8.150 nan 0.000 0.442 73 L N 0.053 121.472 121.223 0.327 0.000 2.042 73 L HA -0.199 4.142 4.340 0.001 0.000 0.210 73 L C 3.027 180.081 176.870 0.306 0.000 1.076 73 L CA 1.954 57.010 54.840 0.360 0.000 0.749 73 L CB -0.930 41.230 42.059 0.169 0.000 0.893 73 L HN 0.678 nan 8.230 nan 0.000 0.432 74 T N -4.321 110.329 114.554 0.160 0.000 2.904 74 T HA -0.196 4.155 4.350 0.001 0.000 0.267 74 T C 1.452 176.191 174.700 0.065 0.000 1.059 74 T CA 1.295 63.458 62.100 0.104 0.000 1.137 74 T CB -0.333 68.567 68.868 0.054 0.000 0.879 74 T HN 0.285 nan 8.240 nan 0.000 0.467 75 D N 0.728 121.140 120.400 0.020 0.000 2.097 75 D HA -0.187 4.454 4.640 0.001 0.000 0.195 75 D C 2.206 178.451 176.300 -0.091 0.000 0.989 75 D CA 1.126 55.084 54.000 -0.070 0.000 0.827 75 D CB -0.102 40.608 40.800 -0.149 0.000 0.966 75 D HN 0.463 nan 8.370 nan 0.000 0.456 76 H N -0.273 118.851 119.070 0.089 0.000 2.326 76 H HA -0.070 4.487 4.556 0.001 0.000 0.301 76 H C 2.378 177.654 175.328 -0.085 0.000 1.081 76 H CA 1.534 57.595 56.048 0.022 0.000 1.334 76 H CB -0.646 29.181 29.762 0.109 0.000 1.385 76 H HN 0.304 nan 8.280 nan 0.000 0.504 77 L N 0.316 121.588 121.223 0.082 0.000 2.191 77 L HA -0.062 4.279 4.340 0.001 0.000 0.212 77 L C 1.582 178.442 176.870 -0.016 0.000 1.103 77 L CA 1.774 56.594 54.840 -0.033 0.000 0.769 77 L CB -0.460 41.642 42.059 0.071 0.000 0.908 77 L HN -0.140 nan 8.230 nan 0.000 0.438 78 D N 0.257 120.660 120.400 0.005 0.000 2.117 78 D HA -0.136 4.504 4.640 0.001 0.000 0.197 78 D C 2.175 178.459 176.300 -0.026 0.000 0.987 78 D CA 1.874 55.869 54.000 -0.009 0.000 0.829 78 D CB -0.297 40.498 40.800 -0.008 0.000 0.961 78 D HN 0.444 nan 8.370 nan 0.000 0.460 79 T N 0.566 115.101 114.554 -0.030 0.000 2.821 79 T HA -0.087 4.263 4.350 0.001 0.000 0.267 79 T C 2.111 176.773 174.700 -0.063 0.000 1.046 79 T CA 0.887 62.962 62.100 -0.041 0.000 1.139 79 T CB -0.085 68.768 68.868 -0.025 0.000 0.871 79 T HN 0.152 nan 8.240 nan 0.000 0.454 80 M N 0.950 120.507 119.600 -0.072 0.000 2.099 80 M HA -0.003 4.477 4.480 0.001 0.000 0.262 80 M C 2.895 179.157 176.300 -0.062 0.000 1.067 80 M CA 1.553 56.800 55.300 -0.088 0.000 1.124 80 M CB -0.518 32.024 32.600 -0.096 0.000 1.353 80 M HN 0.289 nan 8.290 nan 0.000 0.410 81 A N 0.526 123.319 122.820 -0.045 0.000 1.883 81 A HA -0.199 4.121 4.320 0.001 0.000 0.217 81 A C 1.950 179.514 177.584 -0.033 0.000 1.186 81 A CA 1.890 53.910 52.037 -0.028 0.000 0.624 81 A CB -0.786 18.204 19.000 -0.015 0.000 0.822 81 A HN 0.551 nan 8.150 nan 0.000 0.444 82 E N -1.092 119.085 120.200 -0.038 0.000 2.110 82 E HA -0.226 4.124 4.350 0.001 0.000 0.193 82 E C 2.280 178.849 176.600 -0.052 0.000 0.988 82 E CA 1.232 57.608 56.400 -0.039 0.000 0.804 82 E CB -0.139 29.539 29.700 -0.037 0.000 0.745 82 E HN 0.476 nan 8.360 nan 0.000 0.458 83 R N 1.246 121.704 120.500 -0.071 0.000 2.081 83 R HA -0.104 4.236 4.340 0.001 0.000 0.235 83 R C 2.027 178.281 176.300 -0.076 0.000 1.131 83 R CA 1.587 57.634 56.100 -0.088 0.000 0.960 83 R CB -0.626 29.593 30.300 -0.135 0.000 0.856 83 R HN 0.147 nan 8.270 nan 0.000 0.436 84 A N -0.395 122.389 122.820 -0.061 0.000 1.902 84 A HA -0.104 4.216 4.320 0.001 0.000 0.217 84 A C 2.281 179.842 177.584 -0.038 0.000 1.181 84 A CA 1.816 53.827 52.037 -0.043 0.000 0.623 84 A CB -0.628 18.357 19.000 -0.025 0.000 0.818 84 A HN 0.192 nan 8.150 nan 0.000 0.443 85 V N -0.298 119.595 119.914 -0.036 0.000 2.453 85 V HA -0.282 3.839 4.120 0.001 0.000 0.247 85 V C 2.548 178.618 176.094 -0.041 0.000 1.048 85 V CA 2.084 64.366 62.300 -0.031 0.000 1.049 85 V CB -0.951 30.858 31.823 -0.024 0.000 0.672 85 V HN 0.638 nan 8.190 nan 0.000 0.457 86 Q N -0.099 119.671 119.800 -0.049 0.000 2.181 86 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 86 Q C 2.010 177.968 176.000 -0.069 0.000 0.980 86 Q CA 1.460 57.228 55.803 -0.059 0.000 0.862 86 Q CB -0.258 28.443 28.738 -0.062 0.000 0.905 86 Q HN 0.543 nan 8.270 nan 0.000 0.429 87 L N -1.015 120.169 121.223 -0.065 0.000 2.610 87 L HA 0.101 4.442 4.340 0.001 0.000 0.232 87 L C 1.117 177.949 176.870 -0.063 0.000 1.149 87 L CA 0.459 55.258 54.840 -0.067 0.000 0.872 87 L CB -0.083 41.939 42.059 -0.061 0.000 0.992 87 L HN 0.473 nan 8.230 nan 0.000 0.447 88 G N -0.562 108.204 108.800 -0.057 0.000 2.176 88 G HA2 -0.201 3.759 3.960 0.001 0.000 0.232 88 G HA3 -0.201 3.759 3.960 0.001 0.000 0.232 88 G C 0.495 175.380 174.900 -0.025 0.000 0.986 88 G CA -0.234 44.838 45.100 -0.045 0.000 0.643 88 G HN 0.505 nan 8.290 nan 0.000 0.522 89 G N -1.187 107.599 108.800 -0.024 0.000 2.537 89 G HA2 0.645 4.605 3.960 0.001 0.000 0.297 89 G HA3 0.645 4.605 3.960 0.001 0.000 0.297 89 G C -0.282 174.613 174.900 -0.009 0.000 1.310 89 G CA -0.005 45.087 45.100 -0.013 0.000 1.027 89 G HN 0.927 nan 8.290 nan 0.000 0.505 90 V N 0.635 120.547 119.914 -0.003 0.000 2.370 90 V HA 0.578 4.699 4.120 0.001 0.000 0.283 90 V C 0.659 176.754 176.094 0.001 0.000 1.023 90 V CA -0.800 61.500 62.300 0.000 0.000 0.857 90 V CB 0.930 32.755 31.823 0.004 0.000 0.985 90 V HN 0.997 nan 8.190 nan 0.000 0.443 91 A N 6.475 129.295 122.820 -0.000 0.000 2.409 91 A HA 0.709 5.029 4.320 0.001 0.000 0.262 91 A C -0.442 177.147 177.584 0.007 0.000 1.113 91 A CA -0.190 51.848 52.037 0.002 0.000 0.790 91 A CB 0.054 19.052 19.000 -0.002 0.000 1.046 91 A HN 0.822 nan 8.150 nan 0.000 0.496 92 L N 2.984 124.214 121.223 0.011 0.000 2.294 92 L HA 0.604 4.944 4.340 0.001 0.000 0.283 92 L C 0.936 177.818 176.870 0.020 0.000 1.015 92 L CA -0.074 54.775 54.840 0.015 0.000 0.831 92 L CB 1.841 43.910 42.059 0.016 0.000 1.217 92 L HN 0.883 nan 8.230 nan 0.000 0.420 93 G N 0.616 109.429 108.800 0.021 0.000 4.765 93 G HA2 0.094 4.054 3.960 0.001 0.000 0.276 93 G HA3 0.094 4.054 3.960 0.001 0.000 0.276 93 G C 0.241 175.157 174.900 0.027 0.000 0.986 93 G CA 0.029 45.145 45.100 0.026 0.000 0.755 93 G HN 0.502 nan 8.290 nan 0.000 0.391 94 T N -2.777 111.792 114.554 0.025 0.000 2.849 94 T HA 0.371 4.721 4.350 0.001 0.000 0.284 94 T C 1.584 176.301 174.700 0.028 0.000 1.004 94 T CA 0.473 62.588 62.100 0.025 0.000 1.021 94 T CB 1.595 70.477 68.868 0.022 0.000 1.013 94 T HN -0.146 nan 8.240 nan 0.000 0.527 95 T N 1.483 116.055 114.554 0.030 0.000 2.699 95 T HA -0.177 4.173 4.350 0.001 0.000 0.268 95 T C 2.051 176.768 174.700 0.029 0.000 1.036 95 T CA 1.961 64.080 62.100 0.032 0.000 1.147 95 T CB -0.417 68.472 68.868 0.034 0.000 0.862 95 T HN 0.667 nan 8.240 nan 0.000 0.446 96 Q N 0.265 120.080 119.800 0.026 0.000 2.119 96 Q HA 0.003 4.343 4.340 0.001 0.000 0.201 96 Q C 2.483 178.496 176.000 0.023 0.000 0.972 96 Q CA 0.863 56.680 55.803 0.024 0.000 0.847 96 Q CB -0.584 28.166 28.738 0.021 0.000 0.903 96 Q HN 0.358 nan 8.270 nan 0.000 0.433 97 V N 0.187 120.115 119.914 0.023 0.000 2.307 97 V HA -0.218 3.902 4.120 0.001 0.000 0.245 97 V C 1.968 178.076 176.094 0.024 0.000 1.045 97 V CA 1.525 63.838 62.300 0.022 0.000 1.024 97 V CB -0.438 31.398 31.823 0.021 0.000 0.651 97 V HN 0.310 nan 8.190 nan 0.000 0.449 98 I N 0.728 121.314 120.570 0.028 0.000 2.226 98 I HA -0.247 3.923 4.170 0.001 0.000 0.245 98 I C 2.380 178.514 176.117 0.029 0.000 1.100 98 I CA 2.068 63.386 61.300 0.030 0.000 1.374 98 I CB -0.578 37.441 38.000 0.033 0.000 1.057 98 I HN 0.384 nan 8.210 nan 0.000 0.413 99 N N 0.110 118.828 118.700 0.029 0.000 2.104 99 N HA -0.237 4.504 4.740 0.001 0.000 0.190 99 N C 1.987 177.513 175.510 0.026 0.000 1.024 99 N CA 1.776 54.843 53.050 0.030 0.000 0.853 99 N CB -0.101 38.405 38.487 0.031 0.000 1.008 99 N HN 0.229 nan 8.380 nan 0.000 0.424 100 S N -0.774 114.940 115.700 0.023 0.000 2.383 100 S HA 0.007 4.478 4.470 0.001 0.000 0.227 100 S C 1.432 176.043 174.600 0.018 0.000 1.026 100 S CA 0.881 59.093 58.200 0.020 0.000 0.981 100 S CB -0.103 63.107 63.200 0.018 0.000 0.818 100 S HN 0.278 nan 8.310 nan 0.000 0.472 101 K N 0.732 121.144 120.400 0.019 0.000 2.360 101 K HA 0.158 4.479 4.320 0.001 0.000 0.196 101 K C 0.667 177.278 176.600 0.018 0.000 1.049 101 K CA 0.045 56.342 56.287 0.017 0.000 1.049 101 K CB 0.025 32.535 32.500 0.018 0.000 0.881 101 K HN 0.332 nan 8.250 nan 0.000 0.542 102 T N 3.701 118.268 114.554 0.021 0.000 2.928 102 T HA 0.073 4.423 4.350 0.001 0.000 0.305 102 T C -1.608 173.102 174.700 0.016 0.000 1.035 102 T CA -1.073 61.039 62.100 0.020 0.000 1.145 102 T CB 0.866 69.748 68.868 0.023 0.000 0.963 102 T HN 0.018 nan 8.240 nan 0.000 0.545 103 P HA 0.207 nan 4.420 nan 0.000 0.255 103 P C -0.047 177.259 177.300 0.010 0.000 1.248 103 P CA 0.075 63.180 63.100 0.007 0.000 0.807 103 P CB 0.205 31.904 31.700 -0.000 0.000 1.150 104 L N 0.859 122.091 121.223 0.014 0.000 2.290 104 L HA 0.297 4.638 4.340 0.001 0.000 0.284 104 L C 0.983 177.879 176.870 0.042 0.000 1.078 104 L CA -0.805 54.050 54.840 0.025 0.000 0.815 104 L CB 0.827 42.897 42.059 0.018 0.000 1.162 104 L HN -0.105 nan 8.230 nan 0.000 0.435 105 K N 2.368 122.797 120.400 0.047 0.000 2.489 105 K HA -0.002 4.319 4.320 0.001 0.000 0.278 105 K C 0.311 176.955 176.600 0.073 0.000 1.000 105 K CA -0.100 56.215 56.287 0.047 0.000 1.012 105 K CB 0.712 33.231 32.500 0.033 0.000 0.903 105 K HN 0.575 nan 8.250 nan 0.000 0.485 106 S N 3.510 119.247 115.700 0.062 0.000 2.575 106 S HA -0.132 4.338 4.470 0.001 0.000 0.295 106 S C -0.667 173.994 174.600 0.102 0.000 1.267 106 S CA -0.204 58.047 58.200 0.085 0.000 1.074 106 S CB -0.050 63.184 63.200 0.057 0.000 0.829 106 S HN 0.451 nan 8.310 nan 0.000 0.497 107 Y N 7.371 127.691 120.300 0.034 0.000 2.377 107 Y HA 0.342 4.892 4.550 0.001 0.000 0.330 107 Y C -1.722 174.199 175.900 0.035 0.000 1.108 107 Y CA -1.931 56.193 58.100 0.041 0.000 1.308 107 Y CB 0.529 39.025 38.460 0.060 0.000 1.216 107 Y HN 0.528 nan 8.280 nan 0.000 0.518 108 P HA 0.043 nan 4.420 nan 0.000 0.271 108 P C -0.099 177.137 177.300 -0.107 0.000 1.216 108 P CA 0.270 63.210 63.100 -0.267 0.000 0.771 108 P CB 1.036 32.513 31.700 -0.372 0.000 0.864 109 L N 1.672 122.889 121.223 -0.011 0.000 2.607 109 L HA 0.082 4.423 4.340 0.001 0.000 0.228 109 L C 0.928 177.796 176.870 -0.003 0.000 1.123 109 L CA 0.445 55.321 54.840 0.060 0.000 0.890 109 L CB -0.313 41.795 42.059 0.083 0.000 1.103 109 L HN 0.372 nan 8.230 nan 0.000 0.468 110 D N 0.349 120.705 120.400 -0.074 0.000 2.535 110 D HA 0.127 4.768 4.640 0.001 0.000 0.229 110 D C 0.399 176.601 176.300 -0.163 0.000 1.238 110 D CA -0.221 53.736 54.000 -0.072 0.000 0.824 110 D CB -0.099 40.690 40.800 -0.018 0.000 1.045 110 D HN 0.330 nan 8.370 nan 0.000 0.500 111 I N -2.903 117.485 120.570 -0.303 0.000 2.607 111 I HA 0.581 4.752 4.170 0.001 0.000 0.305 111 I C -0.047 175.765 176.117 -0.508 0.000 0.995 111 I CA -0.828 60.256 61.300 -0.360 0.000 1.148 111 I CB 1.769 39.497 38.000 -0.454 0.000 1.323 111 I HN -0.279 nan 8.210 nan 0.000 0.461 112 H N 1.362 120.444 119.070 0.020 0.000 2.916 112 H HA 0.276 4.833 4.556 0.000 0.000 0.229 112 H C -0.083 175.381 175.328 0.227 0.000 0.917 112 H CA -0.364 55.803 56.048 0.199 0.000 1.048 112 H CB 0.324 30.153 29.762 0.112 0.000 1.417 112 H HN 0.616 nan 8.280 nan 0.000 0.445 113 N N 1.390 120.218 118.700 0.213 0.000 2.412 113 N HA -0.042 4.698 4.740 0.001 0.000 0.254 113 N C 0.963 176.619 175.510 0.242 0.000 1.232 113 N CA -0.095 53.061 53.050 0.176 0.000 0.880 113 N CB 1.769 40.309 38.487 0.089 0.000 1.076 113 N HN -0.034 nan 8.380 nan 0.000 0.458 114 V N 1.879 121.928 119.914 0.225 0.000 2.278 114 V HA -0.323 3.797 4.120 0.001 0.000 0.251 114 V C 2.218 178.410 176.094 0.163 0.000 1.062 114 V CA 1.692 64.118 62.300 0.210 0.000 1.038 114 V CB -0.429 31.483 31.823 0.149 0.000 0.646 114 V HN 0.727 nan 8.190 nan 0.000 0.447 115 Q N -0.681 119.182 119.800 0.106 0.000 2.119 115 Q HA -0.185 4.155 4.340 0.001 0.000 0.201 115 Q C 2.060 178.094 176.000 0.058 0.000 0.972 115 Q CA 1.528 57.372 55.803 0.068 0.000 0.847 115 Q CB -0.518 28.246 28.738 0.044 0.000 0.903 115 Q HN 0.665 nan 8.270 nan 0.000 0.433 116 D N -0.220 120.202 120.400 0.037 0.000 2.117 116 D HA -0.119 4.521 4.640 0.001 0.000 0.198 116 D C 1.859 178.137 176.300 -0.036 0.000 0.982 116 D CA 1.078 55.056 54.000 -0.036 0.000 0.828 116 D CB -0.270 40.463 40.800 -0.112 0.000 0.967 116 D HN 0.428 nan 8.370 nan 0.000 0.464 117 H N 0.105 119.223 119.070 0.079 0.000 2.353 117 H HA 0.041 4.597 4.556 0.001 0.000 0.300 117 H C 2.241 177.650 175.328 0.135 0.000 1.090 117 H CA 0.715 56.853 56.048 0.150 0.000 1.327 117 H CB -0.076 29.787 29.762 0.168 0.000 1.383 117 H HN 0.033 nan 8.280 nan 0.000 0.508 118 L N 0.314 121.656 121.223 0.197 0.000 2.079 118 L HA -0.213 4.128 4.340 0.001 0.000 0.210 118 L C 2.125 179.056 176.870 0.101 0.000 1.081 118 L CA 1.425 56.333 54.840 0.113 0.000 0.752 118 L CB -0.214 41.883 42.059 0.064 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.433 119 K N -0.664 119.787 120.400 0.085 0.000 2.103 119 K HA -0.110 4.210 4.320 0.001 0.000 0.204 119 K C 2.092 178.742 176.600 0.082 0.000 1.052 119 K CA 0.812 57.137 56.287 0.064 0.000 0.945 119 K CB 0.046 32.565 32.500 0.031 0.000 0.722 119 K HN 0.187 nan 8.250 nan 0.000 0.443 120 E N 0.997 121.253 120.200 0.094 0.000 2.106 120 E HA -0.132 4.219 4.350 0.001 0.000 0.192 120 E C 2.114 178.887 176.600 0.288 0.000 0.984 120 E CA 0.895 57.369 56.400 0.123 0.000 0.806 120 E CB -0.114 29.569 29.700 -0.028 0.000 0.750 120 E HN 0.287 nan 8.360 nan 0.000 0.458 121 L N 0.615 122.034 121.223 0.327 0.000 2.046 121 L HA -0.153 4.187 4.340 0.001 0.000 0.208 121 L C 2.577 179.600 176.870 0.256 0.000 1.077 121 L CA 1.143 56.168 54.840 0.308 0.000 0.747 121 L CB -0.533 41.629 42.059 0.172 0.000 0.896 121 L HN 0.061 nan 8.230 nan 0.000 0.432 122 A N -0.103 122.808 122.820 0.151 0.000 1.908 122 A HA -0.249 4.071 4.320 0.001 0.000 0.218 122 A C 1.918 179.594 177.584 0.153 0.000 1.181 122 A CA 2.071 54.186 52.037 0.130 0.000 0.627 122 A CB -0.550 18.504 19.000 0.089 0.000 0.818 122 A HN 0.366 nan 8.150 nan 0.000 0.445 123 D N -0.524 119.957 120.400 0.135 0.000 2.097 123 D HA -0.130 4.511 4.640 0.001 0.000 0.195 123 D C 2.221 178.592 176.300 0.118 0.000 0.989 123 D CA 1.369 55.433 54.000 0.107 0.000 0.827 123 D CB -0.298 40.551 40.800 0.081 0.000 0.966 123 D HN 0.476 nan 8.370 nan 0.000 0.456 124 R N -0.770 119.829 120.500 0.165 0.000 2.075 124 R HA -0.048 4.292 4.340 0.001 0.000 0.226 124 R C 2.358 178.700 176.300 0.071 0.000 1.114 124 R CA 0.554 56.724 56.100 0.117 0.000 0.972 124 R CB -0.332 30.055 30.300 0.146 0.000 0.869 124 R HN 0.225 nan 8.270 nan 0.000 0.437 125 Y N 0.686 120.990 120.300 0.006 0.000 2.207 125 Y HA -0.213 4.338 4.550 0.000 0.000 0.287 125 Y C 2.436 178.312 175.900 -0.040 0.000 1.156 125 Y CA 1.431 59.512 58.100 -0.031 0.000 1.182 125 Y CB -0.359 38.105 38.460 0.007 0.000 0.979 125 Y HN 0.135 nan 8.280 nan 0.000 0.521 126 A N -0.861 122.039 122.820 0.134 0.000 1.929 126 A HA -0.101 4.219 4.320 0.001 0.000 0.216 126 A C 2.404 179.996 177.584 0.013 0.000 1.176 126 A CA 1.558 53.634 52.037 0.066 0.000 0.628 126 A CB -1.116 17.925 19.000 0.067 0.000 0.816 126 A HN 0.222 nan 8.150 nan 0.000 0.444 127 V N -0.229 119.689 119.914 0.007 0.000 2.255 127 V HA -0.261 3.859 4.120 0.001 0.000 0.247 127 V C 2.590 178.651 176.094 -0.055 0.000 1.051 127 V CA 2.212 64.501 62.300 -0.019 0.000 1.018 127 V CB -0.829 30.986 31.823 -0.013 0.000 0.641 127 V HN 0.379 nan 8.190 nan 0.000 0.445 128 V N 0.093 119.944 119.914 -0.106 0.000 2.307 128 V HA -0.223 3.897 4.120 0.001 0.000 0.245 128 V C 2.706 178.719 176.094 -0.134 0.000 1.045 128 V CA 1.922 64.123 62.300 -0.165 0.000 1.024 128 V CB -1.214 30.389 31.823 -0.367 0.000 0.651 128 V HN 0.553 nan 8.190 nan 0.000 0.449 129 A N 0.682 123.428 122.820 -0.124 0.000 1.892 129 A HA -0.272 4.049 4.320 0.001 0.000 0.218 129 A C 2.051 179.596 177.584 -0.065 0.000 1.188 129 A CA 2.354 54.337 52.037 -0.090 0.000 0.631 129 A CB -0.751 18.219 19.000 -0.049 0.000 0.822 129 A HN 0.595 nan 8.150 nan 0.000 0.447 130 N N -0.314 118.358 118.700 -0.048 0.000 2.244 130 N HA -0.112 4.628 4.740 0.001 0.000 0.183 130 N C 1.410 176.887 175.510 -0.055 0.000 1.016 130 N CA 1.575 54.599 53.050 -0.042 0.000 0.866 130 N CB -0.427 38.044 38.487 -0.026 0.000 0.980 130 N HN 0.694 nan 8.380 nan 0.000 0.430 131 D N 0.076 120.439 120.400 -0.062 0.000 2.137 131 D HA -0.049 4.591 4.640 0.001 0.000 0.202 131 D C 1.826 178.053 176.300 -0.122 0.000 0.970 131 D CA 0.349 54.302 54.000 -0.078 0.000 0.837 131 D CB 0.064 40.824 40.800 -0.067 0.000 0.981 131 D HN -0.067 nan 8.370 nan 0.000 0.475 132 V N 0.269 120.117 119.914 -0.111 0.000 2.626 132 V HA -0.107 4.014 4.120 0.001 0.000 0.252 132 V C 2.337 178.333 176.094 -0.163 0.000 1.067 132 V CA 1.592 63.784 62.300 -0.180 0.000 1.081 132 V CB -0.452 31.355 31.823 -0.027 0.000 0.686 132 V HN 0.173 nan 8.190 nan 0.000 0.468 133 R N -0.206 120.236 120.500 -0.098 0.000 2.092 133 R HA -0.143 4.197 4.340 0.001 0.000 0.231 133 R C 2.338 178.597 176.300 -0.068 0.000 1.119 133 R CA 1.735 57.793 56.100 -0.071 0.000 0.970 133 R CB -0.129 30.135 30.300 -0.060 0.000 0.864 133 R HN 0.490 nan 8.270 nan 0.000 0.440 134 K N -0.318 120.034 120.400 -0.080 0.000 2.148 134 K HA -0.018 4.303 4.320 0.001 0.000 0.204 134 K C 1.943 178.493 176.600 -0.083 0.000 1.050 134 K CA 1.052 57.299 56.287 -0.068 0.000 0.942 134 K CB -0.003 32.460 32.500 -0.060 0.000 0.724 134 K HN 0.162 nan 8.250 nan 0.000 0.446 135 A N 1.449 124.166 122.820 -0.172 0.000 2.019 135 A HA -0.135 4.185 4.320 0.001 0.000 0.219 135 A C 2.031 179.605 177.584 -0.016 0.000 1.164 135 A CA 1.114 53.004 52.037 -0.245 0.000 0.644 135 A CB -0.615 17.930 19.000 -0.758 0.000 0.805 135 A HN 0.178 nan 8.150 nan 0.000 0.449 136 I N -0.286 120.305 120.570 0.035 0.000 2.151 136 I HA -0.259 3.911 4.170 0.001 0.000 0.243 136 I C 2.621 178.802 176.117 0.108 0.000 1.080 136 I CA 1.441 62.838 61.300 0.163 0.000 1.339 136 I CB -0.545 37.504 38.000 0.082 0.000 1.039 136 I HN 0.391 nan 8.210 nan 0.000 0.409 137 G N -0.206 108.622 108.800 0.046 0.000 2.511 137 G HA2 -0.134 3.826 3.960 0.001 0.000 0.217 137 G HA3 -0.134 3.826 3.960 0.001 0.000 0.217 137 G C 1.473 176.393 174.900 0.033 0.000 1.133 137 G CA 0.202 45.319 45.100 0.029 0.000 0.792 137 G HN 0.418 nan 8.290 nan 0.000 0.539 138 E N 0.328 120.553 120.200 0.041 0.000 2.285 138 E HA 0.170 4.520 4.350 0.001 0.000 0.194 138 E C 1.402 178.046 176.600 0.074 0.000 0.997 138 E CA 0.138 56.564 56.400 0.043 0.000 0.845 138 E CB 0.124 29.839 29.700 0.024 0.000 0.782 138 E HN 0.332 nan 8.360 nan 0.000 0.491 139 A N 1.749 124.643 122.820 0.124 0.000 2.437 139 A HA 0.068 4.388 4.320 0.001 0.000 0.303 139 A C 0.788 178.395 177.584 0.038 0.000 1.324 139 A CA -0.291 51.812 52.037 0.110 0.000 0.983 139 A CB 0.240 19.332 19.000 0.154 0.000 1.142 139 A HN -0.087 nan 8.150 nan 0.000 0.541 140 K N 1.487 121.898 120.400 0.018 0.000 2.217 140 K HA -0.072 4.248 4.320 0.001 0.000 0.202 140 K C 0.221 176.810 176.600 -0.018 0.000 1.051 140 K CA 0.711 56.998 56.287 -0.000 0.000 0.952 140 K CB -0.336 32.163 32.500 -0.001 0.000 0.736 140 K HN 0.832 nan 8.250 nan 0.000 0.453 141 D N 1.287 121.667 120.400 -0.033 0.000 2.346 141 D HA -0.004 4.637 4.640 0.001 0.000 0.260 141 D C 0.570 176.827 176.300 -0.073 0.000 1.252 141 D CA 0.175 54.140 54.000 -0.058 0.000 0.895 141 D CB 0.760 41.512 40.800 -0.079 0.000 1.097 141 D HN -0.007 nan 8.370 nan 0.000 0.489 142 E N 2.074 122.238 120.200 -0.060 0.000 2.085 142 E HA -0.182 4.168 4.350 0.001 0.000 0.194 142 E C 1.118 177.667 176.600 -0.084 0.000 0.994 142 E CA 1.244 57.608 56.400 -0.059 0.000 0.801 142 E CB 0.158 29.831 29.700 -0.044 0.000 0.743 142 E HN 0.553 nan 8.360 nan 0.000 0.453 143 D N -0.393 119.949 120.400 -0.096 0.000 2.117 143 D HA -0.118 4.522 4.640 0.001 0.000 0.197 143 D C 1.927 178.117 176.300 -0.184 0.000 0.987 143 D CA 1.441 55.372 54.000 -0.116 0.000 0.829 143 D CB -0.514 40.222 40.800 -0.105 0.000 0.961 143 D HN 0.136 nan 8.370 nan 0.000 0.460 144 T N 0.704 115.113 114.554 -0.242 0.000 2.746 144 T HA -0.100 4.250 4.350 0.001 0.000 0.267 144 T C 2.023 176.413 174.700 -0.516 0.000 1.039 144 T CA 1.459 63.286 62.100 -0.454 0.000 1.142 144 T CB -0.307 68.289 68.868 -0.453 0.000 0.866 144 T HN 0.195 nan 8.240 nan 0.000 0.444 145 A N 1.516 124.197 122.820 -0.232 0.000 1.940 145 A HA -0.182 4.138 4.320 0.001 0.000 0.219 145 A C 2.071 179.621 177.584 -0.056 0.000 1.176 145 A CA 2.181 54.177 52.037 -0.069 0.000 0.631 145 A CB -0.840 18.155 19.000 -0.008 0.000 0.814 145 A HN 0.552 nan 8.150 nan 0.000 0.446 146 D N -0.315 120.029 120.400 -0.093 0.000 2.097 146 D HA -0.118 4.522 4.640 0.001 0.000 0.197 146 D C 1.722 177.983 176.300 -0.065 0.000 0.984 146 D CA 1.400 55.363 54.000 -0.062 0.000 0.826 146 D CB -0.217 40.546 40.800 -0.061 0.000 0.973 146 D HN 0.477 nan 8.370 nan 0.000 0.460 147 I N -0.234 120.252 120.570 -0.141 0.000 2.151 147 I HA -0.281 3.889 4.170 0.001 0.000 0.243 147 I C 1.816 177.916 176.117 -0.028 0.000 1.080 147 I CA 0.769 61.993 61.300 -0.127 0.000 1.339 147 I CB -0.334 37.511 38.000 -0.258 0.000 1.039 147 I HN 0.063 nan 8.210 nan 0.000 0.409 148 F N 0.839 120.736 119.950 -0.088 0.000 2.216 148 F HA -0.177 4.351 4.527 0.001 0.000 0.300 148 F C 2.722 178.463 175.800 -0.099 0.000 1.085 148 F CA 1.294 59.230 58.000 -0.106 0.000 1.326 148 F CB -1.764 37.186 39.000 -0.083 0.000 1.027 148 F HN 0.055 nan 8.300 nan 0.000 0.497 149 T N -0.175 114.435 114.554 0.094 0.000 2.777 149 T HA -0.086 4.264 4.350 0.001 0.000 0.266 149 T C 2.340 177.026 174.700 -0.024 0.000 1.040 149 T CA 1.242 63.354 62.100 0.021 0.000 1.141 149 T CB -0.557 68.316 68.868 0.008 0.000 0.868 149 T HN 0.251 nan 8.240 nan 0.000 0.444 150 A N 1.493 124.305 122.820 -0.013 0.000 1.902 150 A HA 0.177 4.497 4.320 0.001 0.000 0.217 150 A C 2.629 180.109 177.584 -0.173 0.000 1.181 150 A CA 1.788 53.821 52.037 -0.007 0.000 0.623 150 A CB -1.082 17.980 19.000 0.103 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 A N -0.812 121.813 122.820 -0.324 0.000 1.877 151 A HA -0.102 4.219 4.320 0.001 0.000 0.216 151 A C 2.490 179.885 177.584 -0.314 0.000 1.186 151 A CA 2.156 53.788 52.037 -0.675 0.000 0.620 151 A CB -1.049 17.760 19.000 -0.317 0.000 0.822 151 A HN 0.586 nan 8.150 nan 0.000 0.443 152 S N -0.602 115.010 115.700 -0.146 0.000 2.370 152 S HA -0.221 4.249 4.470 0.001 0.000 0.226 152 S C 2.186 176.677 174.600 -0.181 0.000 1.033 152 S CA 1.639 59.765 58.200 -0.124 0.000 1.011 152 S CB -0.369 62.788 63.200 -0.071 0.000 0.852 152 S HN 0.604 nan 8.310 nan 0.000 0.457 153 R N 0.421 120.815 120.500 -0.177 0.000 2.081 153 R HA -0.068 4.273 4.340 0.001 0.000 0.235 153 R C 2.015 178.130 176.300 -0.308 0.000 1.131 153 R CA 1.699 57.687 56.100 -0.187 0.000 0.960 153 R CB -0.397 29.828 30.300 -0.124 0.000 0.856 153 R HN 0.427 nan 8.270 nan 0.000 0.436 154 D N 0.281 120.435 120.400 -0.411 0.000 2.117 154 D HA -0.106 4.535 4.640 0.001 0.000 0.198 154 D C 1.899 177.509 176.300 -1.150 0.000 0.982 154 D CA 0.774 54.285 54.000 -0.815 0.000 0.828 154 D CB -0.023 40.405 40.800 -0.621 0.000 0.967 154 D HN 0.037 nan 8.370 nan 0.000 0.464 155 L N 1.064 121.904 121.223 -0.638 0.000 2.083 155 L HA -0.160 4.181 4.340 0.001 0.000 0.209 155 L C 1.659 178.374 176.870 -0.258 0.000 1.083 155 L CA 1.569 56.169 54.840 -0.401 0.000 0.752 155 L CB -0.771 41.140 42.059 -0.246 0.000 0.899 155 L HN -0.001 nan 8.230 nan 0.000 0.433 156 D N -0.483 119.774 120.400 -0.238 0.000 2.144 156 D HA -0.176 4.464 4.640 0.001 0.000 0.200 156 D C 2.150 178.395 176.300 -0.092 0.000 0.978 156 D CA 0.875 54.800 54.000 -0.127 0.000 0.833 156 D CB 0.106 40.834 40.800 -0.121 0.000 0.961 156 D HN 0.224 nan 8.370 nan 0.000 0.470 157 K N -0.133 120.130 120.400 -0.228 0.000 2.002 157 K HA -0.144 4.176 4.320 0.001 0.000 0.209 157 K C 1.936 178.440 176.600 -0.160 0.000 1.048 157 K CA 1.000 57.191 56.287 -0.159 0.000 0.930 157 K CB -0.132 32.167 32.500 -0.335 0.000 0.714 157 K HN -0.040 nan 8.250 nan 0.000 0.438 158 F N 1.321 121.025 119.950 -0.410 0.000 2.126 158 F HA -0.175 4.352 4.527 0.000 0.000 0.299 158 F C 2.222 177.864 175.800 -0.262 0.000 1.096 158 F CA 0.615 58.223 58.000 -0.653 0.000 1.255 158 F CB -1.290 37.083 39.000 -1.045 0.000 0.997 158 F HN 0.098 nan 8.300 nan 0.000 0.479 159 L N -0.429 120.850 121.223 0.094 0.000 2.042 159 L HA -0.221 4.119 4.340 0.001 0.000 0.210 159 L C 2.252 179.243 176.870 0.201 0.000 1.076 159 L CA 1.769 56.685 54.840 0.127 0.000 0.749 159 L CB -1.114 41.027 42.059 0.135 0.000 0.893 159 L HN 0.329 nan 8.230 nan 0.000 0.432 160 W N -0.665 120.658 121.300 0.038 0.000 2.381 160 W HA -0.211 4.449 4.660 0.000 0.000 0.301 160 W C 2.106 178.778 176.519 0.256 0.000 1.205 160 W CA 1.234 58.639 57.345 0.099 0.000 1.285 160 W CB -0.582 28.906 29.460 0.047 0.000 1.133 160 W HN 0.146 nan 8.180 nan 0.000 0.521 161 F N 0.693 120.541 119.950 -0.169 0.000 2.146 161 F HA -0.132 4.395 4.527 0.000 0.000 0.298 161 F C 2.298 178.009 175.800 -0.149 0.000 1.096 161 F CA 1.227 59.037 58.000 -0.316 0.000 1.275 161 F CB -1.341 37.669 39.000 0.017 0.000 1.008 161 F HN -0.121 nan 8.300 nan 0.000 0.480 162 I N -0.194 120.474 120.570 0.164 0.000 2.202 162 I HA -0.269 3.901 4.170 0.001 0.000 0.242 162 I C 2.259 178.393 176.117 0.029 0.000 1.091 162 I CA 1.352 62.684 61.300 0.054 0.000 1.368 162 I CB -0.477 37.509 38.000 -0.023 0.000 1.058 162 I HN 0.103 nan 8.210 nan 0.000 0.410 163 E N 0.418 120.656 120.200 0.063 0.000 2.110 163 E HA -0.172 4.178 4.350 0.001 0.000 0.193 163 E C 2.234 178.860 176.600 0.043 0.000 0.988 163 E CA 1.487 57.931 56.400 0.074 0.000 0.804 163 E CB -0.072 29.706 29.700 0.130 0.000 0.745 163 E HN 0.384 nan 8.360 nan 0.000 0.458 164 S N 1.018 116.712 115.700 -0.009 0.000 2.474 164 S HA -0.028 4.442 4.470 0.001 0.000 0.235 164 S C 1.341 175.895 174.600 -0.077 0.000 0.997 164 S CA 0.423 58.588 58.200 -0.059 0.000 0.949 164 S CB -0.037 63.038 63.200 -0.207 0.000 0.766 164 S HN 0.262 nan 8.310 nan 0.000 0.517 165 N N 0.875 119.528 118.700 -0.078 0.000 2.398 165 N HA 0.195 4.935 4.740 0.001 0.000 0.188 165 N C -0.035 175.460 175.510 -0.026 0.000 1.122 165 N CA 0.221 53.228 53.050 -0.070 0.000 0.866 165 N CB 0.260 38.692 38.487 -0.093 0.000 0.970 165 N HN 0.406 nan 8.380 nan 0.000 0.462 166 I N 1.926 122.494 120.570 -0.003 0.000 2.416 166 I HA 0.031 4.201 4.170 0.001 0.000 0.288 166 I C 0.827 176.952 176.117 0.014 0.000 1.051 166 I CA -0.201 61.107 61.300 0.014 0.000 1.375 166 I CB 0.806 38.823 38.000 0.028 0.000 1.407 166 I HN -0.092 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.208 120.200 0.013 0.000 2.725 167 E HA 0.000 4.350 4.350 0.001 0.000 0.291 167 E CA 0.000 56.408 56.400 0.013 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440