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 3f90_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.704 174.600 0.173 0.000 1.055 2 S CA 0.000 58.334 58.200 0.224 0.000 1.107 2 S CB 0.000 63.318 63.200 0.197 0.000 0.593 3 K N 1.992 122.445 120.400 0.089 0.000 2.267 3 K HA 0.539 4.859 4.320 -0.000 0.000 0.282 3 K C -0.755 175.996 176.600 0.251 0.000 1.078 3 K CA -0.369 55.980 56.287 0.103 0.000 0.903 3 K CB 1.072 33.518 32.500 -0.090 0.000 1.111 3 K HN 0.411 nan 8.250 nan 0.000 0.475 4 V N 4.078 124.139 119.914 0.245 0.000 2.713 4 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 4 V C -0.436 175.728 176.094 0.117 0.000 1.052 4 V CA -1.026 61.372 62.300 0.162 0.000 0.967 4 V CB 1.595 33.428 31.823 0.017 0.000 1.019 4 V HN 0.514 nan 8.190 nan 0.000 0.459 5 L N 5.257 126.360 121.223 -0.200 0.000 2.343 5 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 5 L C -0.704 176.004 176.870 -0.269 0.000 0.996 5 L CA 0.106 54.641 54.840 -0.509 0.000 0.831 5 L CB 1.153 42.514 42.059 -1.163 0.000 1.232 5 L HN 0.532 nan 8.230 nan 0.000 0.413 6 I N 6.238 126.749 120.570 -0.099 0.000 2.328 6 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 6 I C -0.723 175.482 176.117 0.148 0.000 1.012 6 I CA -0.752 60.587 61.300 0.065 0.000 1.195 6 I CB 1.486 39.588 38.000 0.171 0.000 1.350 6 I HN 0.246 nan 8.210 nan 0.000 0.464 7 V N 7.313 127.302 119.914 0.124 0.000 2.495 7 V HA 0.545 4.664 4.120 -0.000 0.000 0.298 7 V C -0.436 175.883 176.094 0.374 0.000 1.031 7 V CA -0.636 61.780 62.300 0.193 0.000 0.871 7 V CB 1.523 33.445 31.823 0.165 0.000 0.988 7 V HN 0.579 nan 8.190 nan 0.000 0.432 8 F N 1.538 121.639 119.950 0.251 0.000 2.599 8 F HA 0.982 5.508 4.527 -0.000 0.000 0.311 8 F C 0.061 175.984 175.800 0.205 0.000 1.076 8 F CA -1.099 57.000 58.000 0.164 0.000 0.937 8 F CB 1.966 41.065 39.000 0.165 0.000 1.282 8 F HN 0.610 nan 8.300 nan 0.000 0.460 9 G N 0.624 109.593 108.800 0.282 0.000 2.544 9 G HA2 0.538 4.498 3.960 -0.000 0.000 0.313 9 G HA3 0.538 4.498 3.960 -0.000 0.000 0.313 9 G C -1.823 173.250 174.900 0.288 0.000 1.316 9 G CA -0.896 44.349 45.100 0.243 0.000 0.944 9 G HN 0.885 nan 8.290 nan 0.000 0.489 10 S N 1.059 116.946 115.700 0.312 0.000 2.543 10 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 10 S C 0.550 175.266 174.600 0.193 0.000 1.148 10 S CA -0.467 57.905 58.200 0.286 0.000 0.914 10 S CB 1.936 65.320 63.200 0.305 0.000 1.096 10 S HN 0.393 nan 8.310 nan 0.000 0.471 11 S N 1.631 117.443 115.700 0.188 0.000 2.502 11 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 11 S C 1.455 176.081 174.600 0.043 0.000 1.061 11 S CA 0.913 59.099 58.200 -0.024 0.000 0.935 11 S CB 0.231 63.140 63.200 -0.485 0.000 0.809 11 S HN 0.937 nan 8.310 nan 0.000 0.510 12 T N -1.915 112.749 114.554 0.182 0.000 3.132 12 T HA 0.501 4.851 4.350 -0.000 0.000 0.274 12 T C 1.121 175.893 174.700 0.120 0.000 1.011 12 T CA 0.555 62.745 62.100 0.151 0.000 0.899 12 T CB 0.596 69.600 68.868 0.226 0.000 1.089 12 T HN 0.460 nan 8.240 nan 0.000 0.543 13 G N 1.947 110.817 108.800 0.118 0.000 2.141 13 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.242 13 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.242 13 G C 0.817 175.741 174.900 0.041 0.000 0.982 13 G CA 0.215 45.358 45.100 0.072 0.000 0.662 13 G HN 0.497 nan 8.290 nan 0.000 0.527 14 N N -0.074 118.664 118.700 0.065 0.000 2.336 14 N HA 0.015 4.755 4.740 -0.000 0.000 0.177 14 N C 2.156 177.673 175.510 0.012 0.000 1.018 14 N CA 1.616 54.684 53.050 0.031 0.000 0.878 14 N CB -0.373 38.136 38.487 0.037 0.000 0.997 14 N HN 0.378 nan 8.380 nan 0.000 0.433 15 T N 0.914 115.493 114.554 0.042 0.000 2.942 15 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 15 T C 1.687 176.360 174.700 -0.045 0.000 1.062 15 T CA 0.700 62.841 62.100 0.069 0.000 1.139 15 T CB 0.204 69.133 68.868 0.101 0.000 0.883 15 T HN 0.333 nan 8.240 nan 0.000 0.468 16 E N 0.918 121.001 120.200 -0.196 0.000 2.072 16 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 16 E C 2.386 178.760 176.600 -0.377 0.000 0.985 16 E CA 1.086 57.106 56.400 -0.633 0.000 0.801 16 E CB -0.126 29.340 29.700 -0.390 0.000 0.750 16 E HN 0.371 nan 8.360 nan 0.000 0.452 17 S N 0.235 115.830 115.700 -0.176 0.000 2.359 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.224 17 S C 1.987 176.507 174.600 -0.135 0.000 1.035 17 S CA 1.357 59.484 58.200 -0.121 0.000 1.018 17 S CB -0.307 62.856 63.200 -0.062 0.000 0.876 17 S HN 0.339 nan 8.310 nan 0.000 0.448 18 I N 1.647 122.141 120.570 -0.127 0.000 2.315 18 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 18 I C 2.822 178.765 176.117 -0.291 0.000 1.117 18 I CA 0.956 62.151 61.300 -0.174 0.000 1.404 18 I CB -0.566 37.355 38.000 -0.132 0.000 1.071 18 I HN 0.388 nan 8.210 nan 0.000 0.419 19 A N 0.532 123.203 122.820 -0.248 0.000 1.865 19 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 19 A C 2.278 179.746 177.584 -0.194 0.000 1.191 19 A CA 1.876 53.774 52.037 -0.233 0.000 0.623 19 A CB -0.784 18.047 19.000 -0.282 0.000 0.826 19 A HN 0.463 nan 8.150 nan 0.000 0.444 20 Q N -1.060 118.620 119.800 -0.200 0.000 2.096 20 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 20 Q C 2.174 178.118 176.000 -0.092 0.000 0.982 20 Q CA 1.860 57.593 55.803 -0.116 0.000 0.850 20 Q CB -0.186 28.490 28.738 -0.104 0.000 0.901 20 Q HN 0.519 nan 8.270 nan 0.000 0.422 21 K N 0.876 121.208 120.400 -0.113 0.000 2.211 21 K HA -0.056 4.263 4.320 -0.000 0.000 0.203 21 K C 1.635 178.179 176.600 -0.094 0.000 1.050 21 K CA 0.898 57.131 56.287 -0.090 0.000 0.945 21 K CB -0.080 32.367 32.500 -0.088 0.000 0.732 21 K HN 0.155 nan 8.250 nan 0.000 0.451 22 L N 0.039 121.176 121.223 -0.143 0.000 2.131 22 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 22 L C 2.426 179.252 176.870 -0.073 0.000 1.087 22 L CA 1.261 56.022 54.840 -0.132 0.000 0.767 22 L CB -0.347 41.566 42.059 -0.242 0.000 0.917 22 L HN 0.342 nan 8.230 nan 0.000 0.441 23 E N 0.444 120.610 120.200 -0.057 0.000 2.118 23 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 23 E C 2.048 178.645 176.600 -0.004 0.000 0.992 23 E CA 1.492 57.885 56.400 -0.012 0.000 0.804 23 E CB 0.072 29.777 29.700 0.008 0.000 0.741 23 E HN 0.454 nan 8.360 nan 0.000 0.458 24 E N 0.299 120.489 120.200 -0.016 0.000 2.077 24 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 24 E C 2.174 178.772 176.600 -0.004 0.000 0.989 24 E CA 1.030 57.425 56.400 -0.008 0.000 0.800 24 E CB -0.062 29.628 29.700 -0.015 0.000 0.746 24 E HN 0.343 nan 8.360 nan 0.000 0.452 25 L N 0.526 121.740 121.223 -0.014 0.000 2.240 25 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 25 L C 2.356 179.230 176.870 0.006 0.000 1.106 25 L CA 0.508 55.342 54.840 -0.009 0.000 0.793 25 L CB -0.091 41.955 42.059 -0.023 0.000 0.927 25 L HN 0.222 nan 8.230 nan 0.000 0.446 26 I N -0.531 120.042 120.570 0.005 0.000 3.030 26 I HA -0.066 4.103 4.170 -0.000 0.000 0.270 26 I C 2.549 178.727 176.117 0.102 0.000 1.211 26 I CA 0.585 61.906 61.300 0.034 0.000 1.479 26 I CB -0.221 37.769 38.000 -0.018 0.000 1.105 26 I HN 0.128 nan 8.210 nan 0.000 0.447 27 A N 0.900 123.757 122.820 0.063 0.000 1.975 27 A HA 0.121 4.440 4.320 -0.000 0.000 0.215 27 A C 2.501 180.108 177.584 0.039 0.000 1.170 27 A CA 1.133 53.206 52.037 0.061 0.000 0.656 27 A CB -0.436 18.588 19.000 0.041 0.000 0.821 27 A HN 0.341 nan 8.150 nan 0.000 0.449 28 A N -0.322 122.516 122.820 0.029 0.000 2.070 28 A HA 0.139 4.459 4.320 -0.000 0.000 0.220 28 A C 2.054 179.647 177.584 0.015 0.000 1.159 28 A CA 1.548 53.594 52.037 0.015 0.000 0.656 28 A CB -0.934 18.072 19.000 0.009 0.000 0.800 28 A HN 0.730 nan 8.150 nan 0.000 0.453 29 G N -1.945 106.886 108.800 0.052 0.000 3.026 29 G HA2 0.364 4.324 3.960 -0.000 0.000 0.208 29 G HA3 0.364 4.324 3.960 -0.000 0.000 0.208 29 G C 1.118 175.958 174.900 -0.099 0.000 1.169 29 G CA 0.447 45.581 45.100 0.057 0.000 0.788 29 G HN 1.579 nan 8.290 nan 0.000 0.533 30 G N -0.412 108.333 108.800 -0.091 0.000 2.143 30 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 30 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 30 G C 0.253 175.008 174.900 -0.242 0.000 0.981 30 G CA 0.167 45.164 45.100 -0.171 0.000 0.665 30 G HN 0.628 nan 8.290 nan 0.000 0.528 31 H N 0.412 119.481 119.070 -0.000 0.000 2.496 31 H HA 0.408 4.964 4.556 -0.001 0.000 0.342 31 H C -0.046 175.292 175.328 0.017 0.000 1.170 31 H CA -0.261 55.791 56.048 0.006 0.000 1.274 31 H CB 1.000 30.766 29.762 0.006 0.000 1.538 31 H HN 0.351 nan 8.280 nan 0.000 0.542 32 E N 2.274 122.568 120.200 0.157 0.000 2.028 32 E HA 0.220 4.569 4.350 -0.000 0.000 0.266 32 E C -0.078 176.605 176.600 0.140 0.000 0.962 32 E CA -0.466 55.998 56.400 0.107 0.000 0.784 32 E CB 1.005 30.744 29.700 0.064 0.000 1.114 32 E HN 0.284 nan 8.360 nan 0.000 0.414 33 V N 0.670 120.659 119.914 0.126 0.000 3.036 33 V HA 0.549 4.668 4.120 -0.000 0.000 0.308 33 V C 0.325 176.505 176.094 0.144 0.000 1.070 33 V CA -0.503 61.875 62.300 0.129 0.000 1.056 33 V CB 1.667 33.539 31.823 0.081 0.000 1.084 33 V HN 0.383 nan 8.190 nan 0.000 0.471 34 T N 3.842 118.478 114.554 0.138 0.000 2.949 34 T HA 0.469 4.819 4.350 -0.000 0.000 0.300 34 T C -1.085 173.658 174.700 0.072 0.000 0.988 34 T CA -0.199 61.975 62.100 0.123 0.000 0.993 34 T CB 1.147 70.136 68.868 0.201 0.000 0.984 34 T HN 0.682 nan 8.240 nan 0.000 0.442 35 L N 5.166 126.452 121.223 0.105 0.000 2.264 35 L HA 0.724 5.063 4.340 -0.000 0.000 0.289 35 L C -0.997 175.982 176.870 0.183 0.000 1.044 35 L CA -0.790 54.149 54.840 0.165 0.000 0.807 35 L CB 0.646 42.811 42.059 0.177 0.000 1.192 35 L HN 0.662 nan 8.230 nan 0.000 0.425 36 L N 5.391 126.717 121.223 0.172 0.000 2.438 36 L HA 0.509 4.848 4.340 -0.000 0.000 0.270 36 L C -0.719 176.018 176.870 -0.222 0.000 0.972 36 L CA -0.495 54.361 54.840 0.026 0.000 0.831 36 L CB 1.631 43.679 42.059 -0.017 0.000 1.273 36 L HN 0.628 nan 8.230 nan 0.000 0.405 37 N N 3.325 121.793 118.700 -0.386 0.000 2.470 37 N HA 0.168 4.907 4.740 -0.000 0.000 0.268 37 N C 0.866 176.134 175.510 -0.403 0.000 1.136 37 N CA 0.762 53.316 53.050 -0.825 0.000 0.961 37 N CB 2.019 40.232 38.487 -0.458 0.000 1.067 37 N HN 0.875 nan 8.380 nan 0.000 0.468 38 A N 4.637 127.247 122.820 -0.349 0.000 1.927 38 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 38 A C 2.120 179.651 177.584 -0.088 0.000 1.185 38 A CA 2.390 54.371 52.037 -0.092 0.000 0.639 38 A CB -1.094 17.951 19.000 0.075 0.000 0.820 38 A HN 0.831 nan 8.150 nan 0.000 0.451 39 A N -0.601 122.161 122.820 -0.096 0.000 1.986 39 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 39 A C 1.499 179.050 177.584 -0.056 0.000 1.171 39 A CA 1.970 53.970 52.037 -0.061 0.000 0.640 39 A CB -0.470 18.500 19.000 -0.050 0.000 0.811 39 A HN 0.482 nan 8.150 nan 0.000 0.451 40 D N -0.608 119.749 120.400 -0.071 0.000 2.339 40 D HA 0.362 5.002 4.640 -0.000 0.000 0.217 40 D C 0.627 176.905 176.300 -0.038 0.000 1.050 40 D CA 0.728 54.700 54.000 -0.046 0.000 0.856 40 D CB 0.037 40.812 40.800 -0.041 0.000 0.922 40 D HN 0.446 nan 8.370 nan 0.000 0.518 41 A N 0.127 122.919 122.820 -0.047 0.000 2.302 41 A HA 0.563 4.883 4.320 -0.000 0.000 0.285 41 A C 0.174 177.742 177.584 -0.026 0.000 1.105 41 A CA -0.335 51.682 52.037 -0.034 0.000 0.816 41 A CB 0.749 19.728 19.000 -0.035 0.000 1.067 41 A HN -0.015 nan 8.150 nan 0.000 0.489 42 S N 1.026 116.717 115.700 -0.016 0.000 2.640 42 S HA 0.460 4.930 4.470 -0.000 0.000 0.320 42 S C 1.100 175.693 174.600 -0.013 0.000 1.097 42 S CA -0.017 58.175 58.200 -0.013 0.000 1.092 42 S CB 1.489 64.686 63.200 -0.005 0.000 0.988 42 S HN 1.143 nan 8.310 nan 0.000 0.470 43 A N 2.192 124.999 122.820 -0.020 0.000 1.986 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 43 A C 1.135 178.708 177.584 -0.017 0.000 1.171 43 A CA 1.269 53.292 52.037 -0.023 0.000 0.640 43 A CB -0.436 18.547 19.000 -0.027 0.000 0.811 43 A HN 0.696 nan 8.150 nan 0.000 0.451 44 E N 1.387 121.579 120.200 -0.012 0.000 2.383 44 E HA 0.068 4.418 4.350 -0.000 0.000 0.257 44 E C -0.142 176.460 176.600 0.003 0.000 1.079 44 E CA 0.256 56.651 56.400 -0.007 0.000 0.934 44 E CB -0.577 29.120 29.700 -0.005 0.000 0.978 44 E HN 0.354 nan 8.360 nan 0.000 0.462 45 N N 3.203 121.905 118.700 0.003 0.000 2.727 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 45 N C 0.435 175.966 175.510 0.036 0.000 1.048 45 N CA 0.776 53.836 53.050 0.017 0.000 0.714 45 N CB -1.184 37.315 38.487 0.018 0.000 0.959 45 N HN 0.492 nan 8.380 nan 0.000 0.544 46 L N -0.318 120.919 121.223 0.023 0.000 2.141 46 L HA 0.057 4.396 4.340 -0.000 0.000 0.209 46 L C 2.000 178.905 176.870 0.058 0.000 1.094 46 L CA 2.396 57.253 54.840 0.028 0.000 0.763 46 L CB -0.230 41.827 42.059 -0.004 0.000 0.908 46 L HN 0.361 nan 8.230 nan 0.000 0.437 47 A N -1.968 120.890 122.820 0.064 0.000 2.267 47 A HA 0.101 4.421 4.320 -0.000 0.000 0.213 47 A C 0.377 178.094 177.584 0.221 0.000 1.192 47 A CA -0.221 51.885 52.037 0.116 0.000 0.851 47 A CB -0.537 18.489 19.000 0.043 0.000 0.881 47 A HN 0.356 nan 8.150 nan 0.000 0.494 48 D N 0.429 120.916 120.400 0.146 0.000 2.451 48 D HA 0.379 5.019 4.640 -0.000 0.000 0.254 48 D C 1.254 177.585 176.300 0.052 0.000 1.204 48 D CA 1.888 55.940 54.000 0.087 0.000 0.896 48 D CB 0.370 41.197 40.800 0.046 0.000 1.136 48 D HN 0.454 nan 8.370 nan 0.000 0.499 49 G N 1.956 110.741 108.800 -0.024 0.000 2.201 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.212 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.212 49 G C -0.215 174.500 174.900 -0.308 0.000 0.994 49 G CA -0.541 44.440 45.100 -0.198 0.000 0.644 49 G HN 0.437 nan 8.290 nan 0.000 0.508 50 Y N 1.524 121.817 120.300 -0.011 0.000 2.331 50 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 50 Y C 1.043 176.932 175.900 -0.020 0.000 0.992 50 Y CA -0.731 57.359 58.100 -0.017 0.000 1.121 50 Y CB 1.424 39.865 38.460 -0.030 0.000 1.184 50 Y HN -0.015 nan 8.280 nan 0.000 0.469 51 D N 2.181 122.650 120.400 0.114 0.000 2.219 51 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 51 D C 0.302 176.628 176.300 0.044 0.000 0.970 51 D CA 0.973 55.008 54.000 0.058 0.000 0.851 51 D CB 0.372 41.194 40.800 0.035 0.000 0.943 51 D HN 0.509 nan 8.370 nan 0.000 0.488 52 A N 0.007 122.859 122.820 0.052 0.000 2.549 52 A HA 0.533 4.853 4.320 -0.000 0.000 0.297 52 A C -1.185 176.361 177.584 -0.063 0.000 1.061 52 A CA -0.600 51.432 52.037 -0.008 0.000 0.690 52 A CB 1.991 20.963 19.000 -0.047 0.000 1.287 52 A HN -0.105 nan 8.150 nan 0.000 0.402 53 V N 2.594 122.430 119.914 -0.132 0.000 2.444 53 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 53 V C -0.512 175.355 176.094 -0.379 0.000 1.022 53 V CA -0.341 61.753 62.300 -0.344 0.000 0.850 53 V CB 1.352 32.888 31.823 -0.479 0.000 0.992 53 V HN 0.730 nan 8.190 nan 0.000 0.426 54 L N 5.323 126.361 121.223 -0.308 0.000 2.272 54 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 54 L C -0.918 175.871 176.870 -0.135 0.000 1.032 54 L CA -0.123 54.703 54.840 -0.023 0.000 0.810 54 L CB 1.127 43.360 42.059 0.289 0.000 1.205 54 L HN 0.485 nan 8.230 nan 0.000 0.422 55 F N 1.033 121.074 119.950 0.151 0.000 2.420 55 F HA 0.638 5.165 4.527 -0.001 0.000 0.342 55 F C 0.891 176.249 175.800 -0.736 0.000 1.113 55 F CA -0.599 57.395 58.000 -0.010 0.000 1.059 55 F CB 2.031 41.203 39.000 0.287 0.000 1.128 55 F HN 0.411 nan 8.300 nan 0.000 0.475 56 G N 1.168 109.520 108.800 -0.747 0.000 2.566 56 G HA2 0.544 4.504 3.960 -0.000 0.000 0.311 56 G HA3 0.544 4.504 3.960 -0.000 0.000 0.311 56 G C -2.107 172.309 174.900 -0.806 0.000 1.322 56 G CA -0.681 43.673 45.100 -1.243 0.000 0.969 56 G HN 0.853 nan 8.290 nan 0.000 0.490 57 C N 2.446 121.319 119.300 -0.712 0.000 2.924 57 C HA 0.682 5.142 4.460 -0.000 0.000 0.400 57 C C 0.365 175.150 174.990 -0.342 0.000 1.032 57 C CA -0.639 58.034 59.018 -0.575 0.000 1.236 57 C CB 0.253 27.402 27.740 -0.985 0.000 1.660 57 C HN 1.091 nan 8.230 nan 0.000 0.510 58 S N 4.310 119.919 115.700 -0.150 0.000 2.632 58 S HA 0.839 5.309 4.470 -0.000 0.000 0.267 58 S C 0.040 174.519 174.600 -0.200 0.000 1.276 58 S CA -0.037 58.052 58.200 -0.185 0.000 0.998 58 S CB 1.560 64.726 63.200 -0.057 0.000 0.953 58 S HN 1.677 nan 8.310 nan 0.000 0.547 59 A N 0.180 122.731 122.820 -0.447 0.000 2.337 59 A HA 0.730 5.050 4.320 -0.000 0.000 0.331 59 A C -0.967 176.201 177.584 -0.694 0.000 1.137 59 A CA -0.982 50.836 52.037 -0.365 0.000 0.807 59 A CB 0.476 19.293 19.000 -0.305 0.000 1.250 59 A HN 1.017 nan 8.150 nan 0.000 0.468 60 W N 1.030 122.226 121.300 -0.174 0.000 1.737 60 W HA 0.379 5.039 4.660 -0.001 0.000 0.262 60 W C 0.842 177.285 176.519 -0.127 0.000 0.852 60 W CA -0.018 57.226 57.345 -0.169 0.000 1.462 60 W CB 0.407 29.799 29.460 -0.113 0.000 1.005 60 W HN 0.936 nan 8.180 nan 0.000 0.472 61 G N 0.727 109.530 108.800 0.006 0.000 2.420 61 G HA2 0.394 4.353 3.960 -0.000 0.000 0.284 61 G HA3 0.394 4.353 3.960 -0.000 0.000 0.284 61 G C 0.250 175.186 174.900 0.060 0.000 1.177 61 G CA -0.264 44.845 45.100 0.015 0.000 0.841 61 G HN -0.001 nan 8.290 nan 0.000 0.527 62 M N 0.350 120.017 119.600 0.111 0.000 2.412 62 M HA 0.182 4.662 4.480 -0.000 0.000 0.263 62 M C 2.159 178.576 176.300 0.196 0.000 1.122 62 M CA 1.496 56.907 55.300 0.185 0.000 1.179 62 M CB 0.051 32.743 32.600 0.153 0.000 1.335 62 M HN 0.699 nan 8.290 nan 0.000 0.465 63 E N -0.879 119.410 120.200 0.148 0.000 2.175 63 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 63 E C -0.136 176.618 176.600 0.257 0.000 0.934 63 E CA 0.318 56.820 56.400 0.171 0.000 0.870 63 E CB 0.091 29.853 29.700 0.103 0.000 0.838 63 E HN 0.297 nan 8.360 nan 0.000 0.474 64 D N 0.534 120.967 120.400 0.055 0.000 2.437 64 D HA 0.176 4.816 4.640 -0.000 0.000 0.259 64 D C -0.485 175.481 176.300 -0.556 0.000 1.118 64 D CA -0.603 53.287 54.000 -0.183 0.000 1.017 64 D CB 0.887 41.626 40.800 -0.102 0.000 1.120 64 D HN -0.077 nan 8.370 nan 0.000 0.541 65 L N 1.062 121.842 121.223 -0.739 0.000 2.313 65 L HA 0.272 4.612 4.340 -0.000 0.000 0.282 65 L C -0.408 176.308 176.870 -0.256 0.000 1.092 65 L CA 0.201 54.709 54.840 -0.553 0.000 0.831 65 L CB 0.127 41.927 42.059 -0.430 0.000 1.159 65 L HN 0.463 nan 8.230 nan 0.000 0.442 66 E N 5.944 126.038 120.200 -0.176 0.000 2.255 66 E HA 0.284 4.634 4.350 -0.000 0.000 0.256 66 E C -0.955 175.624 176.600 -0.034 0.000 0.887 66 E CA -0.666 55.689 56.400 -0.074 0.000 0.782 66 E CB 1.453 31.147 29.700 -0.011 0.000 1.214 66 E HN 0.704 nan 8.360 nan 0.000 0.417 67 M N 2.775 122.347 119.600 -0.046 0.000 2.238 67 M HA 0.056 4.536 4.480 -0.000 0.000 0.347 67 M C 0.487 176.850 176.300 0.106 0.000 1.173 67 M CA 0.025 55.313 55.300 -0.019 0.000 1.147 67 M CB 0.874 33.442 32.600 -0.053 0.000 1.547 67 M HN 0.463 nan 8.290 nan 0.000 0.455 68 Q N 2.505 122.418 119.800 0.188 0.000 2.368 68 Q HA -0.167 4.172 4.340 -0.000 0.000 0.331 68 Q C 0.180 176.246 176.000 0.111 0.000 1.086 68 Q CA 0.823 56.755 55.803 0.215 0.000 1.031 68 Q CB 0.513 29.395 28.738 0.240 0.000 1.125 68 Q HN 0.792 nan 8.270 nan 0.000 0.389 69 D N 2.975 123.387 120.400 0.021 0.000 2.116 69 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 69 D C 0.690 177.009 176.300 0.031 0.000 0.998 69 D CA 2.048 56.052 54.000 0.007 0.000 0.836 69 D CB 0.324 41.096 40.800 -0.046 0.000 0.951 69 D HN 0.599 nan 8.370 nan 0.000 0.449 70 D N -0.771 119.652 120.400 0.038 0.000 2.144 70 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 70 D C 1.791 178.133 176.300 0.071 0.000 0.984 70 D CA 0.598 54.619 54.000 0.035 0.000 0.834 70 D CB -0.434 40.378 40.800 0.020 0.000 0.955 70 D HN 0.332 nan 8.370 nan 0.000 0.465 71 F N 1.050 120.997 119.950 -0.005 0.000 2.293 71 F HA -0.047 4.479 4.527 -0.000 0.000 0.297 71 F C 2.044 177.854 175.800 0.017 0.000 1.089 71 F CA 0.211 58.219 58.000 0.014 0.000 1.377 71 F CB 0.041 39.042 39.000 0.002 0.000 1.051 71 F HN -0.154 nan 8.300 nan 0.000 0.511 72 L N -0.130 121.181 121.223 0.146 0.000 2.046 72 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 72 L C 2.265 179.142 176.870 0.011 0.000 1.077 72 L CA 2.005 56.896 54.840 0.084 0.000 0.747 72 L CB -1.205 40.892 42.059 0.063 0.000 0.896 72 L HN 0.015 nan 8.230 nan 0.000 0.432 73 S N -0.706 114.981 115.700 -0.020 0.000 2.419 73 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 73 S C 1.724 176.273 174.600 -0.085 0.000 1.016 73 S CA 1.391 59.564 58.200 -0.045 0.000 0.974 73 S CB -0.342 62.835 63.200 -0.037 0.000 0.786 73 S HN 0.464 nan 8.310 nan 0.000 0.492 74 L N -0.052 121.075 121.223 -0.160 0.000 2.298 74 L HA 0.331 4.670 4.340 -0.000 0.000 0.209 74 L C 1.696 178.457 176.870 -0.183 0.000 1.084 74 L CA 1.006 55.720 54.840 -0.209 0.000 0.816 74 L CB -0.496 41.355 42.059 -0.347 0.000 0.967 74 L HN 0.234 nan 8.230 nan 0.000 0.460 75 F N 1.056 120.678 119.950 -0.546 0.000 2.171 75 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 75 F C 2.170 177.725 175.800 -0.409 0.000 1.090 75 F CA 1.764 59.309 58.000 -0.757 0.000 1.293 75 F CB -0.189 38.452 39.000 -0.598 0.000 1.013 75 F HN 0.220 nan 8.300 nan 0.000 0.486 76 E N -0.313 119.741 120.200 -0.244 0.000 2.333 76 E HA -0.160 4.189 4.350 -0.000 0.000 0.198 76 E C 0.917 177.410 176.600 -0.179 0.000 1.007 76 E CA 1.070 57.332 56.400 -0.230 0.000 0.845 76 E CB -0.162 29.474 29.700 -0.106 0.000 0.766 76 E HN 0.569 nan 8.360 nan 0.000 0.507 77 E N -0.488 119.646 120.200 -0.110 0.000 2.685 77 E HA 0.059 4.409 4.350 -0.000 0.000 0.208 77 E C 0.226 176.842 176.600 0.027 0.000 0.996 77 E CA -0.298 56.074 56.400 -0.047 0.000 1.054 77 E CB 0.289 29.965 29.700 -0.040 0.000 1.075 77 E HN 0.133 nan 8.360 nan 0.000 0.460 78 F N 2.602 122.381 119.950 -0.285 0.000 2.333 78 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 78 F C 2.090 177.795 175.800 -0.158 0.000 1.083 78 F CA 1.273 59.119 58.000 -0.258 0.000 1.395 78 F CB 0.018 38.787 39.000 -0.384 0.000 1.056 78 F HN 0.202 nan 8.300 nan 0.000 0.529 79 D N -0.562 119.842 120.400 0.006 0.000 2.317 79 D HA -0.133 4.507 4.640 -0.000 0.000 0.211 79 D C 1.626 177.910 176.300 -0.028 0.000 0.966 79 D CA 0.603 54.590 54.000 -0.021 0.000 0.876 79 D CB -0.417 40.362 40.800 -0.035 0.000 0.927 79 D HN 0.319 nan 8.370 nan 0.000 0.519 80 R N 0.078 120.560 120.500 -0.031 0.000 2.312 80 R HA 0.295 4.635 4.340 -0.000 0.000 0.205 80 R C 2.297 178.578 176.300 -0.032 0.000 0.904 80 R CA -0.162 55.922 56.100 -0.028 0.000 1.052 80 R CB 0.358 30.643 30.300 -0.025 0.000 1.014 80 R HN 0.244 nan 8.270 nan 0.000 0.503 81 I N 0.566 121.102 120.570 -0.056 0.000 2.202 81 I HA -0.058 4.112 4.170 -0.000 0.000 0.242 81 I C 1.012 177.111 176.117 -0.031 0.000 1.091 81 I CA 1.356 62.618 61.300 -0.063 0.000 1.368 81 I CB -0.333 37.576 38.000 -0.151 0.000 1.058 81 I HN 0.347 nan 8.210 nan 0.000 0.410 82 G N 1.330 110.110 108.800 -0.033 0.000 2.683 82 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.234 82 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.234 82 G C 0.214 175.113 174.900 -0.001 0.000 1.135 82 G CA -0.373 44.722 45.100 -0.009 0.000 0.975 82 G HN 0.275 nan 8.290 nan 0.000 0.511 83 L N -0.049 121.167 121.223 -0.011 0.000 2.592 83 L HA 0.405 4.745 4.340 -0.000 0.000 0.227 83 L C 2.012 178.898 176.870 0.027 0.000 1.127 83 L CA 0.422 55.269 54.840 0.012 0.000 0.884 83 L CB 0.192 42.253 42.059 0.004 0.000 1.065 83 L HN 0.643 nan 8.230 nan 0.000 0.457 84 A N 0.893 123.725 122.820 0.019 0.000 2.524 84 A HA 0.339 4.659 4.320 -0.000 0.000 0.271 84 A C 1.496 179.094 177.584 0.025 0.000 1.097 84 A CA 0.863 52.913 52.037 0.022 0.000 0.791 84 A CB -0.755 18.254 19.000 0.015 0.000 1.028 84 A HN 0.626 nan 8.150 nan 0.000 0.518 85 G N 2.516 111.334 108.800 0.030 0.000 2.199 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.254 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.254 85 G C 0.422 175.341 174.900 0.030 0.000 0.982 85 G CA 0.505 45.622 45.100 0.028 0.000 0.632 85 G HN 0.895 nan 8.290 nan 0.000 0.529 86 R N 0.756 121.277 120.500 0.036 0.000 2.410 86 R HA 0.472 4.812 4.340 -0.000 0.000 0.288 86 R C 0.304 176.629 176.300 0.042 0.000 1.051 86 R CA -0.545 55.577 56.100 0.037 0.000 1.021 86 R CB 0.797 31.121 30.300 0.040 0.000 1.032 86 R HN 0.224 nan 8.270 nan 0.000 0.481 87 K N 1.534 121.952 120.400 0.031 0.000 2.401 87 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 87 K C -0.527 176.097 176.600 0.039 0.000 1.018 87 K CA -0.071 56.233 56.287 0.029 0.000 0.981 87 K CB 0.868 33.370 32.500 0.003 0.000 0.933 87 K HN 0.170 nan 8.250 nan 0.000 0.477 88 V N 1.171 121.131 119.914 0.076 0.000 2.888 88 V HA 0.713 4.833 4.120 -0.000 0.000 0.309 88 V C -1.056 175.140 176.094 0.170 0.000 1.114 88 V CA -0.889 61.489 62.300 0.130 0.000 0.940 88 V CB 1.967 33.929 31.823 0.232 0.000 1.021 88 V HN 0.943 nan 8.190 nan 0.000 0.426 89 A N 2.597 125.553 122.820 0.227 0.000 2.549 89 A HA 1.015 5.335 4.320 -0.000 0.000 0.297 89 A C -0.741 177.106 177.584 0.439 0.000 1.061 89 A CA -0.127 52.108 52.037 0.331 0.000 0.690 89 A CB 1.958 21.137 19.000 0.298 0.000 1.287 89 A HN 1.643 nan 8.150 nan 0.000 0.402 90 A N 0.723 123.780 122.820 0.396 0.000 2.355 90 A HA 1.001 5.320 4.320 -0.000 0.000 0.324 90 A C -0.637 176.972 177.584 0.041 0.000 1.117 90 A CA -0.455 51.693 52.037 0.185 0.000 0.785 90 A CB 0.584 19.631 19.000 0.077 0.000 1.254 90 A HN 1.970 nan 8.150 nan 0.000 0.453 91 F N -1.357 118.477 119.950 -0.194 0.000 2.715 91 F HA 0.942 5.469 4.527 -0.001 0.000 0.318 91 F C -0.354 175.268 175.800 -0.297 0.000 1.141 91 F CA -0.584 57.166 58.000 -0.416 0.000 0.950 91 F CB 1.190 39.840 39.000 -0.584 0.000 1.374 91 F HN 1.337 nan 8.300 nan 0.000 0.477 92 A N 0.534 123.299 122.820 -0.091 0.000 2.522 92 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 92 A C -1.750 175.744 177.584 -0.149 0.000 1.039 92 A CA -0.259 51.669 52.037 -0.182 0.000 0.643 92 A CB 0.795 19.594 19.000 -0.335 0.000 1.310 92 A HN 1.322 nan 8.150 nan 0.000 0.436 93 S N -1.125 114.480 115.700 -0.158 0.000 2.537 93 S HA 0.869 5.339 4.470 -0.000 0.000 0.301 93 S C 0.088 174.535 174.600 -0.256 0.000 1.092 93 S CA 0.405 58.512 58.200 -0.156 0.000 1.048 93 S CB 1.444 64.602 63.200 -0.070 0.000 1.053 93 S HN 2.297 nan 8.310 nan 0.000 0.501 94 G N 1.670 110.340 108.800 -0.216 0.000 2.663 94 G HA2 0.487 4.447 3.960 -0.000 0.000 0.299 94 G HA3 0.487 4.447 3.960 -0.000 0.000 0.299 94 G C -2.216 172.768 174.900 0.139 0.000 1.372 94 G CA -0.453 44.528 45.100 -0.199 0.000 0.781 94 G HN 0.594 nan 8.290 nan 0.000 0.491 95 D N -0.864 119.692 120.400 0.261 0.000 2.649 95 D HA 0.339 4.978 4.640 -0.000 0.000 0.249 95 D C 0.816 177.337 176.300 0.368 0.000 1.112 95 D CA -0.440 53.760 54.000 0.334 0.000 0.850 95 D CB 2.642 43.658 40.800 0.360 0.000 1.399 95 D HN 0.339 nan 8.370 nan 0.000 0.503 96 Q N 1.384 121.158 119.800 -0.043 0.000 2.369 96 Q HA -0.024 4.315 4.340 -0.000 0.000 0.206 96 Q C 0.541 176.449 176.000 -0.153 0.000 0.963 96 Q CA 0.705 56.270 55.803 -0.397 0.000 0.894 96 Q CB 0.469 28.819 28.738 -0.646 0.000 0.965 96 Q HN 0.550 nan 8.270 nan 0.000 0.475 97 E N -0.167 119.978 120.200 -0.092 0.000 2.461 97 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 97 E C -0.647 175.760 176.600 -0.321 0.000 1.129 97 E CA 0.236 56.519 56.400 -0.196 0.000 0.902 97 E CB 0.200 29.760 29.700 -0.233 0.000 0.963 97 E HN 0.269 nan 8.360 nan 0.000 0.503 98 Y N -0.527 119.753 120.300 -0.033 0.000 2.650 98 Y HA 0.167 4.717 4.550 -0.000 0.000 0.331 98 Y C 1.379 177.264 175.900 -0.025 0.000 1.082 98 Y CA -0.827 57.268 58.100 -0.008 0.000 1.171 98 Y CB 1.071 39.540 38.460 0.015 0.000 1.326 98 Y HN -0.198 nan 8.280 nan 0.000 0.513 99 E N -0.744 119.547 120.200 0.151 0.000 2.340 99 E HA -0.000 4.349 4.350 -0.000 0.000 0.194 99 E C -0.371 176.045 176.600 -0.306 0.000 0.996 99 E CA 0.372 56.703 56.400 -0.116 0.000 0.869 99 E CB 0.273 29.852 29.700 -0.201 0.000 0.835 99 E HN 0.549 nan 8.360 nan 0.000 0.493 100 H N -0.037 119.090 119.070 0.096 0.000 2.355 100 H HA 0.058 4.614 4.556 -0.000 0.000 0.232 100 H C -0.909 174.447 175.328 0.047 0.000 1.422 100 H CA -0.601 55.473 56.048 0.043 0.000 1.261 100 H CB -0.435 29.317 29.762 -0.016 0.000 1.595 100 H HN 0.088 nan 8.280 nan 0.000 0.529 101 F N 1.902 121.855 119.950 0.005 0.000 2.539 101 F HA -0.061 4.466 4.527 -0.000 0.000 0.393 101 F C 0.858 176.624 175.800 -0.058 0.000 1.032 101 F CA -0.153 57.830 58.000 -0.029 0.000 1.120 101 F CB -0.167 38.817 39.000 -0.028 0.000 1.014 101 F HN 0.572 nan 8.300 nan 0.000 0.546 102 C N 4.165 123.124 119.300 -0.569 0.000 4.056 102 C HA -0.219 4.241 4.460 -0.000 0.000 0.298 102 C C 2.018 176.822 174.990 -0.310 0.000 1.456 102 C CA 0.734 59.428 59.018 -0.539 0.000 2.037 102 C CB -2.608 24.679 27.740 -0.755 0.000 1.295 102 C HN 1.164 nan 8.230 nan 0.000 0.733 103 G N -0.668 108.023 108.800 -0.183 0.000 2.882 103 G HA2 0.275 4.235 3.960 -0.000 0.000 0.206 103 G HA3 0.275 4.235 3.960 -0.000 0.000 0.206 103 G C 1.262 176.056 174.900 -0.177 0.000 1.155 103 G CA 0.827 45.866 45.100 -0.102 0.000 0.800 103 G HN 1.005 nan 8.290 nan 0.000 0.524 104 A N -0.352 122.311 122.820 -0.260 0.000 2.132 104 A HA 0.339 4.659 4.320 -0.000 0.000 0.213 104 A C 2.368 179.757 177.584 -0.326 0.000 1.154 104 A CA 0.722 52.553 52.037 -0.343 0.000 0.753 104 A CB -0.007 18.755 19.000 -0.396 0.000 0.826 104 A HN 0.179 nan 8.150 nan 0.000 0.469 105 V N 1.491 121.249 119.914 -0.260 0.000 2.237 105 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 105 V C -0.111 175.924 176.094 -0.099 0.000 1.046 105 V CA 2.614 64.803 62.300 -0.186 0.000 1.007 105 V CB -1.356 30.364 31.823 -0.172 0.000 0.638 105 V HN 0.418 nan 8.190 nan 0.000 0.445 106 P HA -0.167 nan 4.420 nan 0.000 0.216 106 P C 1.616 178.900 177.300 -0.025 0.000 1.150 106 P CA 2.221 65.307 63.100 -0.024 0.000 0.837 106 P CB -0.134 31.557 31.700 -0.015 0.000 0.786 107 A N 0.192 122.950 122.820 -0.104 0.000 1.883 107 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 107 A C 2.396 179.944 177.584 -0.060 0.000 1.186 107 A CA 1.620 53.577 52.037 -0.134 0.000 0.624 107 A CB -1.610 17.166 19.000 -0.373 0.000 0.822 107 A HN 0.122 nan 8.150 nan 0.000 0.444 108 I N -0.656 119.832 120.570 -0.137 0.000 2.179 108 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 108 I C 2.576 178.843 176.117 0.250 0.000 1.088 108 I CA 1.715 63.062 61.300 0.078 0.000 1.357 108 I CB -0.470 37.564 38.000 0.057 0.000 1.051 108 I HN 0.448 nan 8.210 nan 0.000 0.409 109 E N 0.590 120.888 120.200 0.164 0.000 2.031 109 E HA -0.259 4.090 4.350 -0.000 0.000 0.193 109 E C 2.100 178.800 176.600 0.167 0.000 0.994 109 E CA 1.430 57.938 56.400 0.179 0.000 0.800 109 E CB -0.061 29.716 29.700 0.129 0.000 0.752 109 E HN 0.379 nan 8.360 nan 0.000 0.447 110 E N 0.501 120.780 120.200 0.131 0.000 2.033 110 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 110 E C 2.012 178.692 176.600 0.133 0.000 1.011 110 E CA 1.335 57.804 56.400 0.114 0.000 0.815 110 E CB -0.097 29.657 29.700 0.089 0.000 0.755 110 E HN -0.029 nan 8.360 nan 0.000 0.451 111 R N 0.357 120.961 120.500 0.174 0.000 2.170 111 R HA -0.124 4.215 4.340 -0.000 0.000 0.242 111 R C 1.808 178.230 176.300 0.204 0.000 1.145 111 R CA 1.580 57.770 56.100 0.149 0.000 0.984 111 R CB -0.445 29.915 30.300 0.101 0.000 0.869 111 R HN 0.219 nan 8.270 nan 0.000 0.455 112 A N 0.499 123.478 122.820 0.266 0.000 1.855 112 A HA -0.065 4.255 4.320 -0.000 0.000 0.213 112 A C 1.854 179.526 177.584 0.147 0.000 1.195 112 A CA 1.385 53.565 52.037 0.238 0.000 0.610 112 A CB -0.316 18.859 19.000 0.292 0.000 0.837 112 A HN 0.373 nan 8.150 nan 0.000 0.444 113 K N 0.211 120.691 120.400 0.132 0.000 2.074 113 K HA -0.206 4.113 4.320 -0.000 0.000 0.209 113 K C 1.826 178.470 176.600 0.074 0.000 1.048 113 K CA 1.716 58.059 56.287 0.094 0.000 0.926 113 K CB -0.280 32.272 32.500 0.085 0.000 0.713 113 K HN 0.614 nan 8.250 nan 0.000 0.444 114 E N 0.868 121.113 120.200 0.075 0.000 2.118 114 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 114 E C 1.569 178.196 176.600 0.044 0.000 0.992 114 E CA 0.976 57.407 56.400 0.052 0.000 0.804 114 E CB -0.103 29.625 29.700 0.046 0.000 0.741 114 E HN 0.272 nan 8.360 nan 0.000 0.458 115 L N -0.550 120.707 121.223 0.056 0.000 2.612 115 L HA 0.184 4.523 4.340 -0.000 0.000 0.230 115 L C 1.182 178.074 176.870 0.037 0.000 1.140 115 L CA 0.264 55.127 54.840 0.040 0.000 0.896 115 L CB 0.281 42.364 42.059 0.040 0.000 1.065 115 L HN 0.299 nan 8.230 nan 0.000 0.447 116 G N -0.304 108.523 108.800 0.044 0.000 2.159 116 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 116 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 116 G C 0.331 175.259 174.900 0.046 0.000 0.986 116 G CA -0.092 45.032 45.100 0.039 0.000 0.651 116 G HN 0.465 nan 8.290 nan 0.000 0.523 117 A N -0.141 122.716 122.820 0.063 0.000 2.322 117 A HA 0.752 5.072 4.320 -0.000 0.000 0.269 117 A C 0.538 178.167 177.584 0.074 0.000 1.094 117 A CA 0.829 52.910 52.037 0.073 0.000 0.807 117 A CB 0.627 19.689 19.000 0.103 0.000 1.047 117 A HN 0.729 nan 8.150 nan 0.000 0.487 118 T N 3.387 117.981 114.554 0.067 0.000 2.770 118 T HA 0.370 4.719 4.350 -0.000 0.000 0.297 118 T C 0.132 174.874 174.700 0.070 0.000 0.997 118 T CA -0.235 61.901 62.100 0.059 0.000 0.949 118 T CB 0.110 69.003 68.868 0.041 0.000 0.941 118 T HN 0.387 nan 8.240 nan 0.000 0.457 119 I N 5.092 125.710 120.570 0.080 0.000 2.598 119 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 119 I C 1.474 177.627 176.117 0.060 0.000 1.140 119 I CA -0.107 61.247 61.300 0.091 0.000 1.420 119 I CB 0.117 38.178 38.000 0.102 0.000 1.387 119 I HN 0.725 nan 8.210 nan 0.000 0.553 120 I N 2.547 123.144 120.570 0.045 0.000 4.082 120 I HA 0.653 4.823 4.170 -0.000 0.000 0.337 120 I C 0.440 176.547 176.117 -0.017 0.000 1.352 120 I CA -0.148 61.155 61.300 0.004 0.000 1.097 120 I CB 0.426 38.411 38.000 -0.026 0.000 1.048 120 I HN 0.506 nan 8.210 nan 0.000 0.393 121 A N 1.008 123.843 122.820 0.024 0.000 2.597 121 A HA 0.409 4.729 4.320 -0.000 0.000 0.292 121 A C -1.162 176.516 177.584 0.156 0.000 1.057 121 A CA -0.568 51.487 52.037 0.031 0.000 0.674 121 A CB 1.003 19.916 19.000 -0.145 0.000 1.278 121 A HN 0.272 nan 8.150 nan 0.000 0.416 122 E N 1.215 121.519 120.200 0.174 0.000 2.299 122 E HA 0.391 4.741 4.350 -0.000 0.000 0.272 122 E C 0.870 177.643 176.600 0.288 0.000 1.043 122 E CA 0.227 56.740 56.400 0.188 0.000 0.895 122 E CB 0.576 30.356 29.700 0.134 0.000 1.011 122 E HN 1.089 nan 8.360 nan 0.000 0.432 123 G N 3.915 112.841 108.800 0.210 0.000 2.238 123 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.234 123 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.234 123 G C -0.313 174.564 174.900 -0.038 0.000 1.181 123 G CA -0.255 44.919 45.100 0.122 0.000 0.871 123 G HN 0.474 nan 8.290 nan 0.000 0.490 124 L N 1.797 122.801 121.223 -0.366 0.000 2.260 124 L HA 0.507 4.846 4.340 -0.000 0.000 0.289 124 L C 0.117 176.812 176.870 -0.292 0.000 1.057 124 L CA -0.307 54.250 54.840 -0.471 0.000 0.811 124 L CB 0.640 42.015 42.059 -1.140 0.000 1.184 124 L HN 0.471 nan 8.230 nan 0.000 0.429 125 K N 7.847 128.131 120.400 -0.193 0.000 2.358 125 K HA 0.659 4.979 4.320 -0.000 0.000 0.260 125 K C -0.642 175.882 176.600 -0.127 0.000 0.956 125 K CA -0.463 55.668 56.287 -0.259 0.000 0.834 125 K CB 1.718 34.059 32.500 -0.265 0.000 1.102 125 K HN 0.773 nan 8.250 nan 0.000 0.431 126 M N -0.522 118.983 119.600 -0.158 0.000 3.223 126 M HA 0.519 4.998 4.480 -0.000 0.000 0.282 126 M C -1.395 174.954 176.300 0.081 0.000 1.346 126 M CA -1.002 54.323 55.300 0.043 0.000 0.789 126 M CB 1.791 34.394 32.600 0.004 0.000 1.724 126 M HN 0.247 nan 8.290 nan 0.000 0.447 127 E N -0.084 120.192 120.200 0.127 0.000 2.320 127 E HA 0.682 5.032 4.350 -0.000 0.000 0.264 127 E C -0.068 176.558 176.600 0.043 0.000 0.923 127 E CA -0.298 56.168 56.400 0.110 0.000 0.796 127 E CB 2.105 31.890 29.700 0.141 0.000 1.262 127 E HN 1.028 nan 8.360 nan 0.000 0.428 128 G N 1.850 110.669 108.800 0.031 0.000 2.575 128 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 128 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 128 G C -0.257 174.648 174.900 0.009 0.000 1.264 128 G CA 0.422 45.535 45.100 0.022 0.000 0.935 128 G HN 0.702 nan 8.290 nan 0.000 0.568 129 D N -0.507 119.897 120.400 0.006 0.000 2.469 129 D HA 0.665 5.304 4.640 -0.000 0.000 0.278 129 D C 1.650 177.939 176.300 -0.019 0.000 1.231 129 D CA 0.702 54.697 54.000 -0.007 0.000 1.075 129 D CB -0.057 40.739 40.800 -0.006 0.000 1.121 129 D HN 1.172 nan 8.370 nan 0.000 0.571 130 A N -0.521 122.279 122.820 -0.034 0.000 2.014 130 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 130 A C 2.020 179.589 177.584 -0.025 0.000 1.163 130 A CA 1.823 53.835 52.037 -0.042 0.000 0.652 130 A CB -1.114 17.850 19.000 -0.061 0.000 0.808 130 A HN 0.556 nan 8.150 nan 0.000 0.449 131 S N 0.182 115.872 115.700 -0.018 0.000 2.453 131 S HA -0.138 4.331 4.470 -0.000 0.000 0.231 131 S C 1.593 176.191 174.600 -0.004 0.000 1.005 131 S CA 1.219 59.413 58.200 -0.010 0.000 0.949 131 S CB -0.591 62.605 63.200 -0.007 0.000 0.774 131 S HN 0.558 nan 8.310 nan 0.000 0.510 132 N N 2.049 120.748 118.700 -0.001 0.000 2.459 132 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 132 N C -0.354 175.160 175.510 0.007 0.000 1.046 132 N CA 1.093 54.146 53.050 0.005 0.000 0.904 132 N CB -0.019 38.475 38.487 0.011 0.000 0.964 132 N HN 0.416 nan 8.380 nan 0.000 0.444 133 D N -1.607 118.795 120.400 0.003 0.000 3.250 133 D HA 0.130 4.770 4.640 -0.000 0.000 0.252 133 D C -2.281 174.019 176.300 0.000 0.000 1.342 133 D CA -0.954 53.049 54.000 0.006 0.000 0.807 133 D CB 0.739 41.548 40.800 0.014 0.000 1.449 133 D HN 0.062 nan 8.370 nan 0.000 0.610 134 P HA -0.063 nan 4.420 nan 0.000 0.223 134 P C 1.075 178.377 177.300 0.004 0.000 1.151 134 P CA 0.694 63.792 63.100 -0.004 0.000 0.787 134 P CB 0.740 32.438 31.700 -0.004 0.000 0.788 135 E N 0.079 120.284 120.200 0.009 0.000 2.107 135 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 135 E C 2.174 178.791 176.600 0.027 0.000 0.982 135 E CA 0.957 57.367 56.400 0.016 0.000 0.809 135 E CB -0.297 29.412 29.700 0.016 0.000 0.756 135 E HN 0.193 nan 8.360 nan 0.000 0.459 136 A N 0.857 123.693 122.820 0.026 0.000 1.929 136 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 136 A C 2.440 180.050 177.584 0.044 0.000 1.176 136 A CA 0.715 52.773 52.037 0.036 0.000 0.628 136 A CB -0.377 18.636 19.000 0.022 0.000 0.816 136 A HN 0.078 nan 8.150 nan 0.000 0.444 137 V N 0.073 119.997 119.914 0.016 0.000 2.295 137 V HA -0.239 3.880 4.120 -0.000 0.000 0.246 137 V C 3.060 179.189 176.094 0.057 0.000 1.049 137 V CA 1.899 64.206 62.300 0.013 0.000 1.024 137 V CB -1.391 30.413 31.823 -0.033 0.000 0.648 137 V HN 0.594 nan 8.190 nan 0.000 0.447 138 A N -0.018 122.821 122.820 0.032 0.000 1.859 138 A HA -0.301 4.018 4.320 -0.000 0.000 0.217 138 A C 2.603 180.212 177.584 0.041 0.000 1.198 138 A CA 2.668 54.720 52.037 0.026 0.000 0.629 138 A CB -1.176 17.833 19.000 0.014 0.000 0.830 138 A HN 0.527 nan 8.150 nan 0.000 0.446 139 S N -1.545 114.190 115.700 0.057 0.000 2.374 139 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 139 S C 1.811 176.464 174.600 0.090 0.000 1.037 139 S CA 2.015 60.253 58.200 0.064 0.000 1.024 139 S CB -0.585 62.659 63.200 0.074 0.000 0.861 139 S HN 0.586 nan 8.310 nan 0.000 0.456 140 F N 2.198 122.134 119.950 -0.024 0.000 2.146 140 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 140 F C 2.377 178.152 175.800 -0.040 0.000 1.096 140 F CA 1.129 59.114 58.000 -0.026 0.000 1.275 140 F CB -0.965 38.013 39.000 -0.036 0.000 1.008 140 F HN 0.287 nan 8.300 nan 0.000 0.480 141 A N -0.246 122.547 122.820 -0.045 0.000 1.972 141 A HA -0.211 4.108 4.320 -0.000 0.000 0.219 141 A C 2.245 179.744 177.584 -0.143 0.000 1.169 141 A CA 1.658 53.614 52.037 -0.136 0.000 0.635 141 A CB -0.954 18.017 19.000 -0.048 0.000 0.810 141 A HN 0.570 nan 8.150 nan 0.000 0.446 142 E N -0.059 120.091 120.200 -0.084 0.000 2.051 142 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 142 E C 1.190 177.732 176.600 -0.095 0.000 0.991 142 E CA 1.535 57.898 56.400 -0.062 0.000 0.799 142 E CB -0.134 29.552 29.700 -0.024 0.000 0.748 142 E HN 0.549 nan 8.360 nan 0.000 0.449 143 D N 0.023 120.343 120.400 -0.133 0.000 2.117 143 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 143 D C 2.124 178.300 176.300 -0.207 0.000 0.982 143 D CA 0.819 54.734 54.000 -0.142 0.000 0.828 143 D CB -0.215 40.511 40.800 -0.123 0.000 0.967 143 D HN 0.109 nan 8.370 nan 0.000 0.464 144 V N 1.251 120.954 119.914 -0.352 0.000 2.332 144 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 144 V C 2.625 178.585 176.094 -0.223 0.000 1.055 144 V CA 1.178 63.272 62.300 -0.343 0.000 1.038 144 V CB -0.476 31.064 31.823 -0.473 0.000 0.651 144 V HN 0.198 nan 8.190 nan 0.000 0.450 145 L N -0.410 120.705 121.223 -0.180 0.000 2.093 145 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 145 L C 2.532 179.366 176.870 -0.060 0.000 1.085 145 L CA 1.114 55.886 54.840 -0.114 0.000 0.755 145 L CB -0.577 41.457 42.059 -0.042 0.000 0.904 145 L HN 0.249 nan 8.230 nan 0.000 0.435 146 K N -0.024 120.340 120.400 -0.060 0.000 2.442 146 K HA -0.115 4.204 4.320 -0.000 0.000 0.198 146 K C 1.696 178.276 176.600 -0.032 0.000 1.044 146 K CA 0.882 57.150 56.287 -0.032 0.000 0.948 146 K CB -0.114 32.367 32.500 -0.032 0.000 0.762 146 K HN 0.427 nan 8.250 nan 0.000 0.472 147 Q N -0.129 119.634 119.800 -0.062 0.000 2.281 147 Q HA 0.234 4.573 4.340 -0.000 0.000 0.215 147 Q C 0.977 176.942 176.000 -0.059 0.000 0.867 147 Q CA 0.029 55.800 55.803 -0.054 0.000 0.940 147 Q CB 0.576 29.275 28.738 -0.066 0.000 1.111 147 Q HN 0.255 nan 8.270 nan 0.000 0.513 148 L N 0.000 121.166 121.223 -0.095 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 148 L CB 0.000 41.746 42.059 -0.522 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502