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 3q0y_1_B DATA FIRST_RESID 14 DATA SEQUENCE TGFDLSTATT LFWRPVPVHV KQQDREDVLE ELTFRILTGV AKQNHNLRIL DATA SEQUENCE RIHISSDSDL FFLHTLEVSE EDFQSLKNDQ GILVDFASFP GKIISLLEKC DATA SEQUENCE ILAQPGDSPR FQAVLTIRGG ESVFKIVEIN DFKQLPHITL AFRPG 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.727 174.700 0.046 0.000 1.109 14 T CA 0.000 62.118 62.100 0.029 0.000 1.349 14 T CB 0.000 68.883 68.868 0.025 0.000 0.612 15 G N 0.543 109.377 108.800 0.058 0.000 2.660 15 G HA2 0.167 4.121 3.960 -0.009 0.000 0.215 15 G HA3 0.167 4.121 3.960 -0.009 0.000 0.215 15 G C -0.524 174.450 174.900 0.122 0.000 1.345 15 G CA -0.371 44.786 45.100 0.095 0.000 0.877 15 G HN 1.752 nan 8.290 nan 0.000 0.549 16 F N 1.498 121.461 119.950 0.021 0.000 2.602 16 F HA 0.393 4.874 4.527 -0.077 0.000 0.385 16 F C 0.780 176.589 175.800 0.014 0.000 1.063 16 F CA 0.670 58.681 58.000 0.019 0.000 1.233 16 F CB 0.752 39.763 39.000 0.019 0.000 1.067 16 F HN 0.454 nan 8.300 nan 0.000 0.564 17 D N 6.727 126.754 120.400 -0.622 0.000 2.494 17 D HA 0.035 4.669 4.640 -0.009 0.000 0.217 17 D C 1.016 177.000 176.300 -0.527 0.000 1.153 17 D CA -0.121 53.627 54.000 -0.419 0.000 0.954 17 D CB 0.324 40.932 40.800 -0.320 0.000 1.034 17 D HN 0.683 nan 8.370 nan 0.000 0.518 18 L N 3.127 124.250 121.223 -0.165 0.000 2.189 18 L HA -0.168 4.166 4.340 -0.009 0.000 0.214 18 L C 2.064 178.910 176.870 -0.041 0.000 1.097 18 L CA 1.773 56.641 54.840 0.048 0.000 0.764 18 L CB -0.539 41.630 42.059 0.183 0.000 0.900 18 L HN 0.384 nan 8.230 nan 0.000 0.436 19 S N -1.068 114.586 115.700 -0.076 0.000 2.359 19 S HA -0.231 4.234 4.470 -0.009 0.000 0.223 19 S C 1.778 176.330 174.600 -0.079 0.000 1.039 19 S CA 2.176 60.341 58.200 -0.058 0.000 1.042 19 S CB -0.621 62.546 63.200 -0.056 0.000 0.915 19 S HN 0.738 nan 8.310 nan 0.000 0.439 20 T N -0.924 113.541 114.554 -0.148 0.000 3.134 20 T HA 0.699 5.044 4.350 -0.009 0.000 0.260 20 T C 0.308 174.915 174.700 -0.156 0.000 1.027 20 T CA 0.198 62.211 62.100 -0.145 0.000 0.913 20 T CB 0.158 68.912 68.868 -0.190 0.000 1.046 20 T HN 0.510 nan 8.240 nan 0.000 0.553 21 A N 1.559 124.278 122.820 -0.167 0.000 2.483 21 A HA 0.509 4.824 4.320 -0.009 0.000 0.238 21 A C 0.458 178.033 177.584 -0.015 0.000 1.070 21 A CA -0.133 51.846 52.037 -0.096 0.000 0.770 21 A CB -0.047 18.987 19.000 0.057 0.000 1.008 21 A HN 0.394 nan 8.150 nan 0.000 0.497 22 T N 2.523 117.080 114.554 0.004 0.000 2.749 22 T HA 0.405 4.750 4.350 -0.009 0.000 0.287 22 T C 0.132 174.839 174.700 0.012 0.000 0.970 22 T CA 0.053 62.158 62.100 0.008 0.000 0.980 22 T CB 0.681 69.547 68.868 -0.003 0.000 0.924 22 T HN 0.622 nan 8.240 nan 0.000 0.456 23 T N 4.448 119.014 114.554 0.020 0.000 2.794 23 T HA 0.286 4.631 4.350 -0.009 0.000 0.296 23 T C 1.312 176.043 174.700 0.051 0.000 0.949 23 T CA -0.399 61.709 62.100 0.014 0.000 1.101 23 T CB 0.417 69.314 68.868 0.049 0.000 0.905 23 T HN 0.433 nan 8.240 nan 0.000 0.516 24 L N 2.487 123.742 121.223 0.053 0.000 2.556 24 L HA 0.480 4.815 4.340 -0.009 0.000 0.226 24 L C -0.039 176.949 176.870 0.195 0.000 1.089 24 L CA 0.155 55.045 54.840 0.082 0.000 0.864 24 L CB 0.337 42.411 42.059 0.026 0.000 1.067 24 L HN 0.532 nan 8.230 nan 0.000 0.477 25 F N -0.166 119.801 119.950 0.029 0.000 2.639 25 F HA 0.443 4.954 4.527 -0.027 0.000 0.320 25 F C -2.311 173.599 175.800 0.184 0.000 1.128 25 F CA -0.862 57.184 58.000 0.077 0.000 1.037 25 F CB 1.598 40.610 39.000 0.020 0.000 1.288 25 F HN -0.165 nan 8.300 nan 0.000 0.463 26 W N 8.952 130.028 121.300 -0.373 0.000 2.783 26 W HA 0.518 5.209 4.660 0.052 0.000 0.304 26 W C -1.740 174.586 176.519 -0.321 0.000 1.056 26 W CA -0.864 56.369 57.345 -0.187 0.000 1.175 26 W CB 1.126 30.555 29.460 -0.052 0.000 1.029 26 W HN 0.876 nan 8.180 nan 0.000 0.331 27 R N 3.462 123.934 120.500 -0.046 0.000 2.741 27 R HA 0.654 4.989 4.340 -0.009 0.000 0.276 27 R C -3.136 173.216 176.300 0.087 0.000 1.028 27 R CA -1.791 54.232 56.100 -0.128 0.000 0.865 27 R CB 1.817 31.914 30.300 -0.339 0.000 1.268 27 R HN -0.030 nan 8.270 nan 0.000 0.475 28 P HA 0.297 nan 4.420 nan 0.000 0.277 28 P C -1.024 176.393 177.300 0.195 0.000 1.240 28 P CA -0.582 62.609 63.100 0.153 0.000 0.798 28 P CB 1.062 32.804 31.700 0.070 0.000 0.979 29 V N 3.938 124.011 119.914 0.265 0.000 2.686 29 V HA 0.357 4.472 4.120 -0.009 0.000 0.306 29 V C -2.469 173.736 176.094 0.184 0.000 1.065 29 V CA -2.197 60.224 62.300 0.202 0.000 0.894 29 V CB 2.231 34.117 31.823 0.106 0.000 1.004 29 V HN 0.449 nan 8.190 nan 0.000 0.424 30 P HA 0.219 nan 4.420 nan 0.000 0.267 30 P C -0.932 176.449 177.300 0.134 0.000 1.209 30 P CA 0.184 63.337 63.100 0.089 0.000 0.763 30 P CB 0.602 32.341 31.700 0.066 0.000 0.816 31 V N 4.686 124.667 119.914 0.110 0.000 2.656 31 V HA 0.246 4.361 4.120 -0.009 0.000 0.307 31 V C -0.280 175.837 176.094 0.038 0.000 1.051 31 V CA -0.701 61.708 62.300 0.181 0.000 0.893 31 V CB 1.530 33.528 31.823 0.292 0.000 0.999 31 V HN 0.477 nan 8.190 nan 0.000 0.426 32 H N 2.364 121.481 119.070 0.078 0.000 2.782 32 H HA 0.525 5.076 4.556 -0.009 0.000 0.285 32 H C -0.205 175.152 175.328 0.049 0.000 1.093 32 H CA -0.166 55.911 56.048 0.047 0.000 1.410 32 H CB 1.087 30.863 29.762 0.024 0.000 1.439 32 H HN 0.405 nan 8.280 nan 0.000 0.469 33 V N 4.272 124.250 119.914 0.106 0.000 2.532 33 V HA 0.344 4.459 4.120 -0.009 0.000 0.295 33 V C -0.063 176.069 176.094 0.064 0.000 1.041 33 V CA -0.810 61.538 62.300 0.079 0.000 0.926 33 V CB 1.528 33.376 31.823 0.041 0.000 0.992 33 V HN 0.699 nan 8.190 nan 0.000 0.457 34 K N 3.742 124.177 120.400 0.058 0.000 2.463 34 K HA 0.585 4.900 4.320 -0.009 0.000 0.255 34 K C -0.898 175.725 176.600 0.038 0.000 0.942 34 K CA -0.458 55.856 56.287 0.045 0.000 0.814 34 K CB 2.028 34.555 32.500 0.044 0.000 1.122 34 K HN 0.648 nan 8.250 nan 0.000 0.425 35 Q N 1.389 121.206 119.800 0.029 0.000 2.351 35 Q HA 0.262 4.597 4.340 -0.009 0.000 0.273 35 Q C 0.991 177.005 176.000 0.024 0.000 1.077 35 Q CA -0.509 55.310 55.803 0.027 0.000 0.843 35 Q CB 1.728 30.477 28.738 0.018 0.000 1.367 35 Q HN 0.691 nan 8.270 nan 0.000 0.449 36 Q N 0.687 120.502 119.800 0.024 0.000 2.020 36 Q HA -0.149 4.186 4.340 -0.009 0.000 0.202 36 Q C 1.363 177.373 176.000 0.015 0.000 0.982 36 Q CA 2.429 58.244 55.803 0.020 0.000 0.838 36 Q CB -1.251 27.500 28.738 0.022 0.000 0.899 36 Q HN 0.906 nan 8.270 nan 0.000 0.423 37 D N 0.002 120.410 120.400 0.014 0.000 2.460 37 D HA 0.439 5.074 4.640 -0.009 0.000 0.229 37 D C 0.542 176.846 176.300 0.007 0.000 1.170 37 D CA -0.230 53.776 54.000 0.009 0.000 0.827 37 D CB 0.043 40.848 40.800 0.008 0.000 0.973 37 D HN 0.509 nan 8.370 nan 0.000 0.496 38 R N -0.413 120.092 120.500 0.008 0.000 2.867 38 R HA 0.501 4.835 4.340 -0.009 0.000 0.268 38 R C -0.773 175.532 176.300 0.008 0.000 1.014 38 R CA -0.716 55.388 56.100 0.006 0.000 0.946 38 R CB 1.914 32.217 30.300 0.004 0.000 1.208 38 R HN 0.239 nan 8.270 nan 0.000 0.477 39 E N 0.972 121.176 120.200 0.006 0.000 2.373 39 E HA 0.024 4.369 4.350 -0.009 0.000 0.267 39 E C -0.868 175.739 176.600 0.012 0.000 1.032 39 E CA -0.206 56.199 56.400 0.008 0.000 0.889 39 E CB 0.467 30.170 29.700 0.005 0.000 0.984 39 E HN 0.243 nan 8.360 nan 0.000 0.425 40 D N 0.999 121.410 120.400 0.019 0.000 2.506 40 D HA 0.102 4.737 4.640 -0.009 0.000 0.234 40 D C -0.760 175.550 176.300 0.018 0.000 1.143 40 D CA 0.401 54.418 54.000 0.028 0.000 0.871 40 D CB 0.640 41.465 40.800 0.042 0.000 1.190 40 D HN 0.185 nan 8.370 nan 0.000 0.459 41 V N -0.080 119.842 119.914 0.014 0.000 2.888 41 V HA 0.556 4.671 4.120 -0.009 0.000 0.309 41 V C -1.142 174.923 176.094 -0.048 0.000 1.114 41 V CA -1.244 61.049 62.300 -0.012 0.000 0.940 41 V CB 1.816 33.631 31.823 -0.014 0.000 1.021 41 V HN 0.320 nan 8.190 nan 0.000 0.426 42 L N 3.191 124.356 121.223 -0.097 0.000 2.265 42 L HA 0.714 5.049 4.340 -0.009 0.000 0.289 42 L C -0.151 176.658 176.870 -0.103 0.000 1.033 42 L CA 0.466 55.190 54.840 -0.195 0.000 0.814 42 L CB 0.523 42.420 42.059 -0.270 0.000 1.203 42 L HN 0.902 nan 8.230 nan 0.000 0.423 43 E N 4.153 124.311 120.200 -0.070 0.000 2.293 43 E HA 0.301 4.646 4.350 -0.009 0.000 0.270 43 E C -1.095 175.512 176.600 0.011 0.000 0.879 43 E CA -0.849 55.536 56.400 -0.024 0.000 0.756 43 E CB 1.931 31.624 29.700 -0.012 0.000 1.208 43 E HN 0.482 nan 8.360 nan 0.000 0.428 44 E N 2.786 122.998 120.200 0.020 0.000 2.166 44 E HA 0.181 4.526 4.350 -0.009 0.000 0.279 44 E C -0.227 176.417 176.600 0.074 0.000 1.095 44 E CA 0.086 56.521 56.400 0.059 0.000 0.888 44 E CB 0.523 30.247 29.700 0.040 0.000 1.041 44 E HN 0.294 nan 8.360 nan 0.000 0.414 45 L N 1.953 123.259 121.223 0.138 0.000 2.344 45 L HA 0.342 4.677 4.340 -0.009 0.000 0.272 45 L C 0.615 177.592 176.870 0.178 0.000 1.035 45 L CA -0.782 54.117 54.840 0.098 0.000 0.807 45 L CB 1.443 43.522 42.059 0.034 0.000 1.237 45 L HN 0.241 nan 8.230 nan 0.000 0.442 46 T N 1.736 116.340 114.554 0.084 0.000 2.780 46 T HA 0.446 4.790 4.350 -0.009 0.000 0.294 46 T C -0.622 174.150 174.700 0.122 0.000 0.949 46 T CA 0.062 62.273 62.100 0.185 0.000 1.074 46 T CB 0.136 69.117 68.868 0.188 0.000 0.910 46 T HN 0.124 nan 8.240 nan 0.000 0.501 47 F N 2.352 122.445 119.950 0.240 0.000 2.482 47 F HA 0.583 5.099 4.527 -0.018 0.000 0.331 47 F C 0.599 176.582 175.800 0.305 0.000 1.115 47 F CA -0.954 57.171 58.000 0.209 0.000 0.955 47 F CB 1.661 40.802 39.000 0.236 0.000 1.136 47 F HN 0.249 nan 8.300 nan 0.000 0.452 48 R N 4.732 125.350 120.500 0.197 0.000 2.575 48 R HA 0.681 5.016 4.340 -0.009 0.000 0.293 48 R C -1.863 174.363 176.300 -0.124 0.000 0.983 48 R CA -0.552 55.510 56.100 -0.064 0.000 0.887 48 R CB 1.542 31.431 30.300 -0.685 0.000 1.184 48 R HN 0.744 nan 8.270 nan 0.000 0.445 49 I N 6.437 126.973 120.570 -0.057 0.000 2.418 49 I HA 0.335 4.500 4.170 -0.009 0.000 0.287 49 I C -1.282 174.737 176.117 -0.163 0.000 1.008 49 I CA -1.046 60.173 61.300 -0.135 0.000 1.104 49 I CB 1.598 39.544 38.000 -0.091 0.000 1.264 49 I HN 0.363 nan 8.210 nan 0.000 0.438 50 L N 4.460 125.543 121.223 -0.234 0.000 2.388 50 L HA 0.789 5.124 4.340 -0.009 0.000 0.264 50 L C -0.004 176.836 176.870 -0.050 0.000 0.998 50 L CA -0.785 53.979 54.840 -0.126 0.000 0.817 50 L CB 1.341 43.336 42.059 -0.106 0.000 1.338 50 L HN 0.543 nan 8.230 nan 0.000 0.414 51 T N -1.684 112.894 114.554 0.039 0.000 2.885 51 T HA 1.000 5.345 4.350 -0.009 0.000 0.285 51 T C 0.018 174.832 174.700 0.190 0.000 1.019 51 T CA -0.104 62.055 62.100 0.098 0.000 1.010 51 T CB 2.017 70.877 68.868 -0.012 0.000 1.022 51 T HN 1.190 nan 8.240 nan 0.000 0.466 52 G N 0.224 109.174 108.800 0.250 0.000 2.570 52 G HA2 0.676 4.631 3.960 -0.009 0.000 0.310 52 G HA3 0.676 4.631 3.960 -0.009 0.000 0.310 52 G C -1.078 173.803 174.900 -0.032 0.000 1.266 52 G CA -0.154 44.925 45.100 -0.036 0.000 0.825 52 G HN 1.664 nan 8.290 nan 0.000 0.483 53 V N -3.031 116.746 119.914 -0.229 0.000 3.160 53 V HA 0.943 5.058 4.120 -0.009 0.000 0.310 53 V C 0.243 176.264 176.094 -0.123 0.000 1.181 53 V CA -0.600 61.642 62.300 -0.097 0.000 1.047 53 V CB 1.253 33.014 31.823 -0.102 0.000 1.068 53 V HN 2.119 nan 8.190 nan 0.000 0.441 54 A N 0.895 123.724 122.820 0.015 0.000 2.401 54 A HA 0.486 4.800 4.320 -0.009 0.000 0.259 54 A C 0.999 178.636 177.584 0.089 0.000 1.103 54 A CA -0.088 51.975 52.037 0.042 0.000 0.789 54 A CB 0.242 19.283 19.000 0.067 0.000 1.035 54 A HN 1.001 nan 8.150 nan 0.000 0.491 55 K N 0.902 121.336 120.400 0.056 0.000 2.044 55 K HA -0.205 4.110 4.320 -0.009 0.000 0.210 55 K C 2.034 178.681 176.600 0.079 0.000 1.049 55 K CA 1.931 58.281 56.287 0.104 0.000 0.927 55 K CB -0.034 32.493 32.500 0.046 0.000 0.713 55 K HN 0.887 nan 8.250 nan 0.000 0.443 56 Q N 0.733 120.552 119.800 0.033 0.000 2.515 56 Q HA -0.085 4.250 4.340 -0.009 0.000 0.212 56 Q C -0.343 175.638 176.000 -0.033 0.000 0.970 56 Q CA 0.980 56.777 55.803 -0.011 0.000 0.941 56 Q CB 0.094 28.831 28.738 -0.002 0.000 0.998 56 Q HN 0.095 nan 8.270 nan 0.000 0.518 57 N N 0.092 118.797 118.700 0.010 0.000 2.875 57 N HA 0.062 4.797 4.740 -0.009 0.000 0.253 57 N C -0.850 174.731 175.510 0.117 0.000 1.296 57 N CA -0.208 52.845 53.050 0.006 0.000 0.816 57 N CB 0.365 38.858 38.487 0.010 0.000 1.504 57 N HN -0.041 nan 8.380 nan 0.000 0.582 58 H N 0.808 119.866 119.070 -0.021 0.000 2.568 58 H HA 0.140 4.697 4.556 0.002 0.000 0.281 58 H C 1.132 176.453 175.328 -0.012 0.000 1.028 58 H CA 0.553 56.586 56.048 -0.024 0.000 1.199 58 H CB 0.209 29.956 29.762 -0.025 0.000 1.352 58 H HN 0.514 nan 8.280 nan 0.000 0.605 59 N N 0.212 118.974 118.700 0.104 0.000 2.424 59 N HA 0.003 4.738 4.740 -0.009 0.000 0.178 59 N C -0.038 175.497 175.510 0.041 0.000 1.060 59 N CA 0.059 53.143 53.050 0.057 0.000 0.901 59 N CB 0.569 39.075 38.487 0.032 0.000 0.979 59 N HN 0.262 nan 8.380 nan 0.000 0.451 60 L N 2.649 123.899 121.223 0.046 0.000 2.342 60 L HA 0.229 4.564 4.340 -0.009 0.000 0.285 60 L C 0.248 177.151 176.870 0.054 0.000 1.095 60 L CA -0.178 54.681 54.840 0.032 0.000 0.843 60 L CB 0.421 42.501 42.059 0.036 0.000 1.201 60 L HN -0.172 nan 8.230 nan 0.000 0.445 61 R N 4.281 124.810 120.500 0.049 0.000 2.441 61 R HA 0.663 4.998 4.340 -0.009 0.000 0.284 61 R C -0.666 175.758 176.300 0.207 0.000 1.070 61 R CA -0.118 56.071 56.100 0.149 0.000 1.047 61 R CB 1.071 31.512 30.300 0.234 0.000 1.016 61 R HN 0.512 nan 8.270 nan 0.000 0.477 62 I N 2.885 123.665 120.570 0.350 0.000 2.619 62 I HA 0.274 4.439 4.170 -0.009 0.000 0.292 62 I C -1.332 175.027 176.117 0.403 0.000 1.100 62 I CA -1.169 60.372 61.300 0.402 0.000 1.043 62 I CB 2.112 40.375 38.000 0.439 0.000 1.239 62 I HN 0.316 nan 8.210 nan 0.000 0.420 63 L N 6.196 127.612 121.223 0.321 0.000 2.322 63 L HA 0.633 4.968 4.340 -0.009 0.000 0.281 63 L C -0.824 175.971 176.870 -0.125 0.000 1.014 63 L CA -0.005 54.859 54.840 0.040 0.000 0.815 63 L CB 1.263 43.299 42.059 -0.038 0.000 1.247 63 L HN 0.548 nan 8.230 nan 0.000 0.421 64 R N 5.285 125.601 120.500 -0.307 0.000 2.621 64 R HA 0.705 5.039 4.340 -0.009 0.000 0.292 64 R C -1.427 174.634 176.300 -0.399 0.000 0.969 64 R CA -0.732 55.097 56.100 -0.450 0.000 0.887 64 R CB 1.940 31.731 30.300 -0.848 0.000 1.180 64 R HN 0.668 nan 8.270 nan 0.000 0.450 65 I N 2.348 122.753 120.570 -0.274 0.000 2.498 65 I HA 0.351 4.516 4.170 -0.009 0.000 0.290 65 I C -0.626 175.548 176.117 0.096 0.000 1.032 65 I CA -0.718 60.505 61.300 -0.129 0.000 1.073 65 I CB 2.202 40.225 38.000 0.038 0.000 1.251 65 I HN 0.535 nan 8.210 nan 0.000 0.426 66 H N 5.975 125.025 119.070 -0.034 0.000 2.529 66 H HA 0.633 5.193 4.556 0.008 0.000 0.348 66 H C -0.875 174.298 175.328 -0.257 0.000 1.079 66 H CA -0.854 55.142 56.048 -0.086 0.000 1.198 66 H CB 2.414 32.076 29.762 -0.167 0.000 1.521 66 H HN 0.352 nan 8.280 nan 0.000 0.514 67 I N 2.406 122.814 120.570 -0.270 0.000 2.530 67 I HA 0.428 4.593 4.170 -0.009 0.000 0.297 67 I C -0.352 175.557 176.117 -0.345 0.000 1.011 67 I CA -0.615 60.283 61.300 -0.670 0.000 1.107 67 I CB 1.896 39.213 38.000 -1.137 0.000 1.285 67 I HN 0.604 nan 8.210 nan 0.000 0.436 68 S N 2.485 118.014 115.700 -0.285 0.000 2.552 68 S HA 0.426 4.891 4.470 -0.009 0.000 0.272 68 S C -0.976 173.570 174.600 -0.089 0.000 1.150 68 S CA -0.808 57.315 58.200 -0.129 0.000 0.849 68 S CB 1.755 64.934 63.200 -0.036 0.000 1.113 68 S HN 0.581 nan 8.310 nan 0.000 0.458 69 S N 0.866 116.531 115.700 -0.057 0.000 2.541 69 S HA 0.471 4.936 4.470 -0.009 0.000 0.283 69 S C -0.859 173.709 174.600 -0.052 0.000 1.196 69 S CA -0.492 57.681 58.200 -0.046 0.000 1.062 69 S CB 0.193 63.366 63.200 -0.045 0.000 1.009 69 S HN 0.639 nan 8.310 nan 0.000 0.502 70 D N 2.700 123.061 120.400 -0.065 0.000 2.351 70 D HA 0.444 5.079 4.640 -0.009 0.000 0.251 70 D C 0.046 176.244 176.300 -0.169 0.000 1.137 70 D CA 0.492 54.417 54.000 -0.124 0.000 0.879 70 D CB 1.258 41.995 40.800 -0.105 0.000 1.181 70 D HN 0.577 nan 8.370 nan 0.000 0.448 71 S N 0.382 115.909 115.700 -0.289 0.000 2.611 71 S HA 0.212 4.677 4.470 -0.009 0.000 0.268 71 S C -0.169 174.150 174.600 -0.469 0.000 1.156 71 S CA -0.823 57.219 58.200 -0.264 0.000 0.817 71 S CB 1.447 64.561 63.200 -0.144 0.000 1.122 71 S HN 0.266 nan 8.310 nan 0.000 0.466 72 D N 0.681 120.920 120.400 -0.268 0.000 2.352 72 D HA 0.060 4.695 4.640 -0.009 0.000 0.232 72 D C 1.246 177.571 176.300 0.041 0.000 1.055 72 D CA 0.226 54.128 54.000 -0.165 0.000 0.891 72 D CB -0.435 40.368 40.800 0.005 0.000 0.897 72 D HN 0.511 nan 8.370 nan 0.000 0.529 73 L N -1.395 119.820 121.223 -0.015 0.000 2.477 73 L HA 0.168 4.503 4.340 -0.009 0.000 0.220 73 L C 0.262 177.318 176.870 0.310 0.000 1.106 73 L CA -0.151 54.778 54.840 0.149 0.000 0.851 73 L CB -0.448 41.660 42.059 0.082 0.000 0.994 73 L HN -0.191 nan 8.230 nan 0.000 0.462 74 F N -1.005 119.012 119.950 0.111 0.000 3.067 74 F HA -0.279 4.239 4.527 -0.014 0.000 0.279 74 F C 0.368 176.241 175.800 0.122 0.000 0.945 74 F CA 0.092 58.154 58.000 0.104 0.000 0.948 74 F CB -2.118 36.930 39.000 0.080 0.000 0.898 74 F HN -0.045 nan 8.300 nan 0.000 0.746 75 F N 2.212 122.202 119.950 0.067 0.000 2.420 75 F HA 0.632 5.157 4.527 -0.002 0.000 0.352 75 F C 0.068 175.884 175.800 0.026 0.000 1.108 75 F CA -0.813 57.215 58.000 0.047 0.000 1.162 75 F CB 0.448 39.464 39.000 0.026 0.000 1.118 75 F HN -0.067 nan 8.300 nan 0.000 0.510 76 L N 5.736 126.658 121.223 -0.502 0.000 2.342 76 L HA 0.443 4.778 4.340 -0.009 0.000 0.271 76 L C -0.546 176.139 176.870 -0.309 0.000 1.008 76 L CA -0.908 53.733 54.840 -0.331 0.000 0.818 76 L CB 1.890 43.742 42.059 -0.346 0.000 1.296 76 L HN 0.523 nan 8.230 nan 0.000 0.427 77 H N 0.793 119.705 119.070 -0.263 0.000 2.467 77 H HA 0.459 5.008 4.556 -0.011 0.000 0.326 77 H C -0.646 174.718 175.328 0.060 0.000 1.094 77 H CA -0.357 55.620 56.048 -0.118 0.000 1.253 77 H CB 1.980 31.698 29.762 -0.074 0.000 1.439 77 H HN 0.687 nan 8.280 nan 0.000 0.479 78 T N 1.636 116.279 114.554 0.148 0.000 2.906 78 T HA 0.490 4.835 4.350 -0.009 0.000 0.295 78 T C -1.072 173.625 174.700 -0.004 0.000 1.061 78 T CA -1.016 61.191 62.100 0.179 0.000 1.000 78 T CB 1.972 70.835 68.868 -0.009 0.000 1.103 78 T HN 0.280 nan 8.240 nan 0.000 0.486 79 L N 0.789 121.882 121.223 -0.217 0.000 2.410 79 L HA 0.776 5.111 4.340 -0.009 0.000 0.270 79 L C -0.846 175.877 176.870 -0.245 0.000 0.983 79 L CA -0.511 54.065 54.840 -0.440 0.000 0.822 79 L CB 1.944 43.402 42.059 -1.002 0.000 1.285 79 L HN 1.002 nan 8.230 nan 0.000 0.409 80 E N 3.677 123.777 120.200 -0.167 0.000 2.224 80 E HA 0.656 5.001 4.350 -0.009 0.000 0.265 80 E C -1.884 174.701 176.600 -0.025 0.000 0.878 80 E CA -0.742 55.589 56.400 -0.115 0.000 0.759 80 E CB 1.971 31.608 29.700 -0.106 0.000 1.164 80 E HN 0.537 nan 8.360 nan 0.000 0.414 81 V N 4.433 124.380 119.914 0.056 0.000 2.380 81 V HA 0.224 4.339 4.120 -0.009 0.000 0.286 81 V C 0.098 176.332 176.094 0.233 0.000 1.015 81 V CA -0.758 61.648 62.300 0.177 0.000 0.834 81 V CB 1.030 33.053 31.823 0.333 0.000 1.009 81 V HN 0.783 nan 8.190 nan 0.000 0.428 82 S N 2.438 118.203 115.700 0.107 0.000 2.600 82 S HA 0.191 4.656 4.470 -0.009 0.000 0.265 82 S C 1.094 175.550 174.600 -0.241 0.000 1.325 82 S CA 0.016 58.219 58.200 0.005 0.000 1.002 82 S CB 1.241 64.432 63.200 -0.015 0.000 0.921 82 S HN 0.819 nan 8.310 nan 0.000 0.554 83 E N 0.454 120.267 120.200 -0.644 0.000 2.160 83 E HA -0.246 4.099 4.350 -0.009 0.000 0.195 83 E C 1.856 178.228 176.600 -0.381 0.000 0.991 83 E CA 1.471 57.205 56.400 -1.110 0.000 0.810 83 E CB -0.120 29.029 29.700 -0.919 0.000 0.742 83 E HN 0.886 nan 8.360 nan 0.000 0.466 84 E N 0.251 120.327 120.200 -0.206 0.000 2.047 84 E HA -0.206 4.139 4.350 -0.009 0.000 0.191 84 E C 1.553 178.124 176.600 -0.048 0.000 0.987 84 E CA 1.442 57.785 56.400 -0.095 0.000 0.799 84 E CB 0.035 29.695 29.700 -0.066 0.000 0.752 84 E HN 0.239 nan 8.360 nan 0.000 0.449 85 D N 0.179 120.565 120.400 -0.023 0.000 2.190 85 D HA -0.192 4.443 4.640 -0.009 0.000 0.200 85 D C 1.631 177.957 176.300 0.044 0.000 0.992 85 D CA 0.773 54.783 54.000 0.016 0.000 0.854 85 D CB -0.370 40.461 40.800 0.051 0.000 0.936 85 D HN 0.240 nan 8.370 nan 0.000 0.462 86 F N 1.909 121.809 119.950 -0.083 0.000 2.171 86 F HA -0.197 4.329 4.527 -0.002 0.000 0.300 86 F C 2.255 178.001 175.800 -0.090 0.000 1.090 86 F CA 1.155 59.120 58.000 -0.057 0.000 1.293 86 F CB -0.068 38.956 39.000 0.040 0.000 1.013 86 F HN -0.171 nan 8.300 nan 0.000 0.486 87 Q N 0.122 119.838 119.800 -0.140 0.000 2.077 87 Q HA -0.202 4.133 4.340 -0.009 0.000 0.206 87 Q C 2.472 178.324 176.000 -0.247 0.000 0.989 87 Q CA 2.120 57.798 55.803 -0.207 0.000 0.853 87 Q CB -0.962 27.720 28.738 -0.093 0.000 0.907 87 Q HN 0.399 nan 8.270 nan 0.000 0.418 88 S N 0.999 116.597 115.700 -0.171 0.000 2.371 88 S HA -0.036 4.429 4.470 -0.009 0.000 0.224 88 S C 1.969 176.462 174.600 -0.178 0.000 1.029 88 S CA 0.507 58.623 58.200 -0.141 0.000 0.978 88 S CB -0.258 62.893 63.200 -0.082 0.000 0.833 88 S HN 0.323 nan 8.310 nan 0.000 0.466 89 L N 1.877 122.981 121.223 -0.198 0.000 2.042 89 L HA -0.181 4.154 4.340 -0.009 0.000 0.210 89 L C 2.420 179.095 176.870 -0.325 0.000 1.076 89 L CA 1.695 56.420 54.840 -0.192 0.000 0.749 89 L CB -0.312 41.682 42.059 -0.108 0.000 0.893 89 L HN 0.261 nan 8.230 nan 0.000 0.432 90 K N -0.200 119.833 120.400 -0.612 0.000 2.032 90 K HA -0.225 4.090 4.320 -0.009 0.000 0.209 90 K C 1.736 178.136 176.600 -0.335 0.000 1.048 90 K CA 2.042 57.925 56.287 -0.674 0.000 0.927 90 K CB -0.074 31.814 32.500 -1.020 0.000 0.712 90 K HN 0.401 nan 8.250 nan 0.000 0.441 91 N N 1.223 119.766 118.700 -0.262 0.000 2.270 91 N HA -0.113 4.622 4.740 -0.009 0.000 0.181 91 N C 1.043 176.485 175.510 -0.113 0.000 1.016 91 N CA 1.115 54.070 53.050 -0.158 0.000 0.870 91 N CB -0.288 38.122 38.487 -0.128 0.000 0.979 91 N HN 0.269 nan 8.380 nan 0.000 0.431 92 D N 0.641 120.975 120.400 -0.111 0.000 2.312 92 D HA -0.044 4.591 4.640 -0.009 0.000 0.211 92 D C 0.869 177.136 176.300 -0.056 0.000 0.964 92 D CA 0.770 54.728 54.000 -0.070 0.000 0.877 92 D CB 0.160 40.926 40.800 -0.056 0.000 0.924 92 D HN 0.400 nan 8.370 nan 0.000 0.515 93 Q N -1.170 118.587 119.800 -0.071 0.000 2.149 93 Q HA 0.265 4.599 4.340 -0.009 0.000 0.221 93 Q C 0.593 176.570 176.000 -0.038 0.000 0.807 93 Q CA 0.042 55.821 55.803 -0.039 0.000 1.000 93 Q CB 1.633 30.364 28.738 -0.011 0.000 1.157 93 Q HN 0.142 nan 8.270 nan 0.000 0.487 94 G N 2.089 110.854 108.800 -0.059 0.000 2.249 94 G HA2 -0.277 3.678 3.960 -0.009 0.000 0.273 94 G HA3 -0.277 3.678 3.960 -0.009 0.000 0.273 94 G C 0.075 174.955 174.900 -0.034 0.000 1.036 94 G CA 0.119 45.192 45.100 -0.045 0.000 0.824 94 G HN 0.349 nan 8.290 nan 0.000 0.504 95 I N -0.240 120.290 120.570 -0.067 0.000 2.529 95 I HA 0.231 4.396 4.170 -0.009 0.000 0.284 95 I C 1.603 177.707 176.117 -0.023 0.000 1.082 95 I CA -0.316 60.963 61.300 -0.036 0.000 1.406 95 I CB 1.106 39.044 38.000 -0.103 0.000 1.405 95 I HN 0.037 nan 8.210 nan 0.000 0.548 96 L N 6.969 128.216 121.223 0.039 0.000 2.693 96 L HA 0.182 4.517 4.340 -0.009 0.000 0.235 96 L C 0.219 177.139 176.870 0.083 0.000 1.127 96 L CA -0.139 54.728 54.840 0.045 0.000 0.914 96 L CB 0.200 42.285 42.059 0.044 0.000 1.193 96 L HN 0.487 nan 8.230 nan 0.000 0.502 97 V N -3.457 116.539 119.914 0.136 0.000 2.975 97 V HA 0.517 4.632 4.120 -0.009 0.000 0.318 97 V C -0.424 175.822 176.094 0.252 0.000 1.077 97 V CA -1.040 61.359 62.300 0.166 0.000 1.000 97 V CB 1.567 33.490 31.823 0.167 0.000 1.066 97 V HN 0.162 nan 8.190 nan 0.000 0.452 98 D N 0.741 121.257 120.400 0.192 0.000 2.383 98 D HA 0.126 4.761 4.640 -0.009 0.000 0.248 98 D C 0.722 177.056 176.300 0.057 0.000 1.170 98 D CA -0.645 53.488 54.000 0.222 0.000 0.977 98 D CB 0.436 41.323 40.800 0.144 0.000 1.120 98 D HN 0.465 nan 8.370 nan 0.000 0.481 99 F N 0.778 120.559 119.950 -0.283 0.000 2.120 99 F HA -0.174 4.350 4.527 -0.006 0.000 0.300 99 F C 2.282 177.900 175.800 -0.304 0.000 1.095 99 F CA 2.205 59.761 58.000 -0.739 0.000 1.249 99 F CB -0.576 38.146 39.000 -0.464 0.000 0.995 99 F HN 0.457 nan 8.300 nan 0.000 0.480 100 A N -1.328 121.416 122.820 -0.127 0.000 1.969 100 A HA -0.101 4.214 4.320 -0.009 0.000 0.218 100 A C 2.281 179.779 177.584 -0.143 0.000 1.169 100 A CA 1.764 53.711 52.037 -0.150 0.000 0.635 100 A CB -0.913 18.074 19.000 -0.022 0.000 0.810 100 A HN 0.374 nan 8.150 nan 0.000 0.445 101 S N -1.268 114.389 115.700 -0.072 0.000 2.528 101 S HA 0.083 4.548 4.470 -0.009 0.000 0.219 101 S C 1.353 175.964 174.600 0.018 0.000 0.985 101 S CA 0.142 58.331 58.200 -0.018 0.000 0.914 101 S CB -0.348 62.872 63.200 0.034 0.000 0.776 101 S HN 0.583 nan 8.310 nan 0.000 0.526 102 F N 3.995 123.806 119.950 -0.232 0.000 2.046 102 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 102 F C -1.281 174.420 175.800 -0.166 0.000 1.123 102 F CA 0.838 58.723 58.000 -0.192 0.000 1.199 102 F CB -1.711 37.049 39.000 -0.400 0.000 0.972 102 F HN 0.127 nan 8.300 nan 0.000 0.474 103 P HA -0.100 nan 4.420 nan 0.000 0.215 103 P C 1.854 178.987 177.300 -0.277 0.000 1.153 103 P CA 2.341 65.176 63.100 -0.441 0.000 0.853 103 P CB -0.623 30.878 31.700 -0.333 0.000 0.788 104 G N 0.115 108.815 108.800 -0.167 0.000 2.422 104 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.218 104 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.218 104 G C 1.540 176.383 174.900 -0.095 0.000 1.146 104 G CA 0.749 45.786 45.100 -0.105 0.000 0.769 104 G HN 0.184 nan 8.290 nan 0.000 0.547 105 K N 0.435 120.797 120.400 -0.063 0.000 2.103 105 K HA 0.120 4.435 4.320 -0.009 0.000 0.204 105 K C 2.393 178.951 176.600 -0.071 0.000 1.052 105 K CA 0.451 56.728 56.287 -0.017 0.000 0.945 105 K CB -0.464 32.095 32.500 0.099 0.000 0.722 105 K HN 0.424 nan 8.250 nan 0.000 0.443 106 I N 0.675 121.146 120.570 -0.165 0.000 2.252 106 I HA -0.230 3.935 4.170 -0.009 0.000 0.245 106 I C 2.237 178.192 176.117 -0.269 0.000 1.102 106 I CA 1.009 62.184 61.300 -0.209 0.000 1.385 106 I CB -0.292 37.498 38.000 -0.351 0.000 1.064 106 I HN -0.000 nan 8.210 nan 0.000 0.414 107 I N 0.287 120.675 120.570 -0.304 0.000 2.179 107 I HA -0.271 3.894 4.170 -0.009 0.000 0.242 107 I C 2.638 178.614 176.117 -0.235 0.000 1.088 107 I CA 1.281 62.359 61.300 -0.371 0.000 1.357 107 I CB -0.310 37.555 38.000 -0.225 0.000 1.051 107 I HN 0.143 nan 8.210 nan 0.000 0.409 108 S N 0.904 116.510 115.700 -0.156 0.000 2.383 108 S HA -0.157 4.308 4.470 -0.009 0.000 0.229 108 S C 1.991 176.472 174.600 -0.198 0.000 1.030 108 S CA 1.309 59.426 58.200 -0.140 0.000 1.002 108 S CB -0.385 62.749 63.200 -0.111 0.000 0.829 108 S HN 0.336 nan 8.310 nan 0.000 0.467 109 L N 0.812 121.918 121.223 -0.194 0.000 2.056 109 L HA -0.071 4.264 4.340 -0.009 0.000 0.207 109 L C 2.226 178.980 176.870 -0.192 0.000 1.078 109 L CA 0.942 55.653 54.840 -0.214 0.000 0.749 109 L CB -0.506 41.497 42.059 -0.094 0.000 0.901 109 L HN 0.285 nan 8.230 nan 0.000 0.433 110 L N -0.697 120.394 121.223 -0.220 0.000 2.046 110 L HA -0.197 4.138 4.340 -0.009 0.000 0.208 110 L C 2.728 179.536 176.870 -0.104 0.000 1.077 110 L CA 0.986 55.687 54.840 -0.233 0.000 0.747 110 L CB -0.526 41.214 42.059 -0.532 0.000 0.896 110 L HN 0.269 nan 8.230 nan 0.000 0.432 111 E N 0.514 120.663 120.200 -0.086 0.000 2.110 111 E HA -0.216 4.129 4.350 -0.009 0.000 0.193 111 E C 2.124 178.681 176.600 -0.071 0.000 0.988 111 E CA 1.179 57.567 56.400 -0.020 0.000 0.804 111 E CB -0.145 29.543 29.700 -0.020 0.000 0.745 111 E HN 0.500 nan 8.360 nan 0.000 0.458 112 K N 0.133 120.427 120.400 -0.177 0.000 2.097 112 K HA -0.078 4.237 4.320 -0.009 0.000 0.206 112 K C 2.362 178.929 176.600 -0.054 0.000 1.049 112 K CA 1.225 57.375 56.287 -0.228 0.000 0.933 112 K CB -0.184 31.915 32.500 -0.668 0.000 0.717 112 K HN 0.111 nan 8.250 nan 0.000 0.442 113 C N 0.878 120.168 119.300 -0.016 0.000 2.429 113 C HA -0.061 4.394 4.460 -0.009 0.000 0.277 113 C C 2.511 177.540 174.990 0.064 0.000 1.262 113 C CA 0.408 59.466 59.018 0.066 0.000 1.733 113 C CB -0.642 27.128 27.740 0.051 0.000 2.010 113 C HN 0.410 nan 8.230 nan 0.000 0.483 114 I N 0.290 120.886 120.570 0.044 0.000 2.226 114 I HA -0.212 3.953 4.170 -0.009 0.000 0.245 114 I C 2.450 178.592 176.117 0.043 0.000 1.100 114 I CA 1.501 62.834 61.300 0.055 0.000 1.374 114 I CB -0.351 37.690 38.000 0.068 0.000 1.057 114 I HN 0.341 nan 8.210 nan 0.000 0.413 115 L N 0.585 121.824 121.223 0.028 0.000 2.217 115 L HA 0.031 4.365 4.340 -0.009 0.000 0.211 115 L C 1.503 178.398 176.870 0.042 0.000 1.107 115 L CA -0.175 54.679 54.840 0.024 0.000 0.783 115 L CB -0.270 41.790 42.059 0.001 0.000 0.919 115 L HN 0.174 nan 8.230 nan 0.000 0.442 116 A N 0.482 123.340 122.820 0.064 0.000 2.540 116 A HA 0.098 4.413 4.320 -0.009 0.000 0.239 116 A C -0.023 177.602 177.584 0.069 0.000 1.061 116 A CA 0.477 52.565 52.037 0.085 0.000 0.758 116 A CB 0.147 19.218 19.000 0.119 0.000 0.991 116 A HN 0.404 nan 8.150 nan 0.000 0.502 117 Q N 1.795 121.631 119.800 0.060 0.000 2.387 117 Q HA 0.376 4.711 4.340 -0.009 0.000 0.273 117 Q C -1.876 174.151 176.000 0.046 0.000 1.089 117 Q CA -1.983 53.849 55.803 0.049 0.000 0.824 117 Q CB 2.114 30.875 28.738 0.037 0.000 1.367 117 Q HN 0.456 nan 8.270 nan 0.000 0.443 118 P HA -0.125 nan 4.420 nan 0.000 0.219 118 P C 0.665 177.981 177.300 0.027 0.000 1.146 118 P CA 1.245 64.368 63.100 0.037 0.000 0.808 118 P CB 0.238 31.959 31.700 0.035 0.000 0.779 119 G N -1.587 107.228 108.800 0.025 0.000 2.880 119 G HA2 -0.039 3.916 3.960 -0.009 0.000 0.209 119 G HA3 -0.039 3.916 3.960 -0.009 0.000 0.209 119 G C 0.168 175.081 174.900 0.021 0.000 1.157 119 G CA -0.114 44.999 45.100 0.020 0.000 0.779 119 G HN 0.166 nan 8.290 nan 0.000 0.539 120 D N 0.383 120.800 120.400 0.028 0.000 2.443 120 D HA 0.336 4.971 4.640 -0.009 0.000 0.234 120 D C 0.115 176.427 176.300 0.020 0.000 1.172 120 D CA 0.946 54.967 54.000 0.035 0.000 0.878 120 D CB 1.039 41.872 40.800 0.055 0.000 1.204 120 D HN 0.023 nan 8.370 nan 0.000 0.453 121 S N 0.858 116.572 115.700 0.023 0.000 2.428 121 S HA 0.252 4.717 4.470 -0.009 0.000 0.269 121 S C -2.800 171.812 174.600 0.020 0.000 1.026 121 S CA -1.157 57.047 58.200 0.007 0.000 1.019 121 S CB 0.532 63.737 63.200 0.008 0.000 1.191 121 S HN 0.272 nan 8.310 nan 0.000 0.429 122 P HA 0.369 nan 4.420 nan 0.000 0.271 122 P C -0.791 176.471 177.300 -0.064 0.000 1.218 122 P CA -0.509 62.552 63.100 -0.064 0.000 0.780 122 P CB 0.530 32.160 31.700 -0.118 0.000 0.901 123 R N 1.660 122.078 120.500 -0.136 0.000 2.445 123 R HA 0.466 4.801 4.340 -0.009 0.000 0.308 123 R C -0.902 175.274 176.300 -0.208 0.000 0.961 123 R CA -0.577 55.481 56.100 -0.069 0.000 0.862 123 R CB 0.487 30.763 30.300 -0.040 0.000 1.144 123 R HN 0.269 nan 8.270 nan 0.000 0.447 124 F N 2.239 122.161 119.950 -0.046 0.000 2.399 124 F HA 0.352 4.875 4.527 -0.007 0.000 0.334 124 F C 0.307 176.078 175.800 -0.048 0.000 1.097 124 F CA 0.024 57.983 58.000 -0.069 0.000 1.076 124 F CB 1.780 40.720 39.000 -0.100 0.000 1.162 124 F HN 0.428 nan 8.300 nan 0.000 0.495 125 Q N 1.907 121.753 119.800 0.076 0.000 2.320 125 Q HA 0.698 5.033 4.340 -0.009 0.000 0.272 125 Q C -1.709 174.297 176.000 0.010 0.000 1.023 125 Q CA -0.821 54.999 55.803 0.030 0.000 0.855 125 Q CB 2.083 30.743 28.738 -0.130 0.000 1.367 125 Q HN 0.801 nan 8.270 nan 0.000 0.406 126 A N 2.675 125.543 122.820 0.080 0.000 2.309 126 A HA 0.737 5.052 4.320 -0.009 0.000 0.298 126 A C -0.962 176.654 177.584 0.053 0.000 1.165 126 A CA -0.353 51.685 52.037 0.001 0.000 0.821 126 A CB 1.025 20.127 19.000 0.170 0.000 1.102 126 A HN 0.458 nan 8.150 nan 0.000 0.500 127 V N 2.828 122.657 119.914 -0.141 0.000 2.789 127 V HA 0.590 4.705 4.120 -0.009 0.000 0.311 127 V C -0.937 175.162 176.094 0.008 0.000 1.073 127 V CA -0.519 61.770 62.300 -0.018 0.000 0.921 127 V CB 1.696 33.475 31.823 -0.073 0.000 1.009 127 V HN 0.864 nan 8.190 nan 0.000 0.426 128 L N 3.670 124.970 121.223 0.128 0.000 2.410 128 L HA 0.822 5.157 4.340 -0.009 0.000 0.270 128 L C -0.382 176.554 176.870 0.110 0.000 0.983 128 L CA 0.374 55.317 54.840 0.171 0.000 0.822 128 L CB 2.479 44.669 42.059 0.219 0.000 1.285 128 L HN 0.730 nan 8.230 nan 0.000 0.409 129 T N 6.208 120.828 114.554 0.111 0.000 2.809 129 T HA 0.593 4.937 4.350 -0.009 0.000 0.284 129 T C -0.316 174.445 174.700 0.102 0.000 0.992 129 T CA -0.106 62.046 62.100 0.087 0.000 0.957 129 T CB 0.784 69.695 68.868 0.072 0.000 0.942 129 T HN 0.395 nan 8.240 nan 0.000 0.439 130 I N 3.581 124.200 120.570 0.081 0.000 2.330 130 I HA 0.535 4.700 4.170 -0.009 0.000 0.289 130 I C 0.275 176.444 176.117 0.087 0.000 1.001 130 I CA -0.620 60.737 61.300 0.095 0.000 1.193 130 I CB 1.085 39.121 38.000 0.060 0.000 1.345 130 I HN 0.325 nan 8.210 nan 0.000 0.461 131 R N 5.129 125.690 120.500 0.101 0.000 2.515 131 R HA 0.593 4.928 4.340 -0.009 0.000 0.291 131 R C 0.231 176.582 176.300 0.084 0.000 1.046 131 R CA 0.170 56.317 56.100 0.079 0.000 0.914 131 R CB 1.630 31.970 30.300 0.065 0.000 1.191 131 R HN 0.824 nan 8.270 nan 0.000 0.435 132 G N 2.420 111.264 108.800 0.073 0.000 2.550 132 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.277 132 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.277 132 G C 0.489 175.444 174.900 0.092 0.000 1.190 132 G CA -0.007 45.134 45.100 0.069 0.000 0.971 132 G HN 0.913 nan 8.290 nan 0.000 0.559 133 G N 0.467 109.316 108.800 0.081 0.000 3.383 133 G HA2 0.489 4.444 3.960 -0.009 0.000 0.251 133 G HA3 0.489 4.444 3.960 -0.009 0.000 0.251 133 G C 0.329 175.278 174.900 0.081 0.000 1.203 133 G CA 1.251 46.403 45.100 0.087 0.000 0.852 133 G HN 0.870 nan 8.290 nan 0.000 0.531 134 E N 0.240 120.516 120.200 0.126 0.000 2.356 134 E HA 0.506 4.851 4.350 -0.009 0.000 0.275 134 E C -0.906 175.840 176.600 0.243 0.000 0.904 134 E CA -0.729 55.754 56.400 0.139 0.000 0.757 134 E CB 1.794 31.554 29.700 0.099 0.000 1.232 134 E HN 0.105 nan 8.360 nan 0.000 0.442 135 S N 1.424 117.321 115.700 0.329 0.000 2.501 135 S HA 0.596 5.060 4.470 -0.009 0.000 0.301 135 S C -0.737 174.060 174.600 0.328 0.000 1.096 135 S CA -0.727 57.670 58.200 0.328 0.000 1.063 135 S CB 1.683 65.114 63.200 0.385 0.000 1.042 135 S HN 0.247 nan 8.310 nan 0.000 0.494 136 V N 3.859 123.932 119.914 0.265 0.000 2.357 136 V HA 0.465 4.580 4.120 -0.009 0.000 0.284 136 V C -0.815 175.471 176.094 0.320 0.000 1.018 136 V CA -0.632 61.839 62.300 0.284 0.000 0.841 136 V CB 0.614 32.543 31.823 0.177 0.000 0.991 136 V HN 0.886 nan 8.190 nan 0.000 0.437 137 F N 6.872 126.985 119.950 0.272 0.000 2.420 137 F HA 0.708 5.236 4.527 0.002 0.000 0.342 137 F C 0.112 176.041 175.800 0.216 0.000 1.113 137 F CA -0.501 57.634 58.000 0.224 0.000 1.059 137 F CB 0.948 40.087 39.000 0.232 0.000 1.128 137 F HN 0.525 nan 8.300 nan 0.000 0.475 138 K N 6.419 126.461 120.400 -0.598 0.000 2.469 138 K HA 0.616 4.931 4.320 -0.009 0.000 0.254 138 K C -1.849 174.335 176.600 -0.693 0.000 0.939 138 K CA -0.847 55.153 56.287 -0.479 0.000 0.812 138 K CB 2.362 34.766 32.500 -0.160 0.000 1.301 138 K HN 0.667 nan 8.250 nan 0.000 0.433 139 I N 2.975 123.321 120.570 -0.373 0.000 2.330 139 I HA 0.238 4.403 4.170 -0.009 0.000 0.289 139 I C -0.100 176.014 176.117 -0.005 0.000 1.001 139 I CA -1.098 60.096 61.300 -0.176 0.000 1.193 139 I CB 1.755 39.740 38.000 -0.025 0.000 1.345 139 I HN 0.543 nan 8.210 nan 0.000 0.461 140 V N 3.068 122.963 119.914 -0.032 0.000 2.994 140 V HA 0.662 4.776 4.120 -0.009 0.000 0.318 140 V C -0.409 175.618 176.094 -0.112 0.000 1.085 140 V CA -0.670 61.617 62.300 -0.022 0.000 0.998 140 V CB 1.856 33.623 31.823 -0.094 0.000 1.063 140 V HN 0.857 nan 8.190 nan 0.000 0.447 141 E N 2.719 122.829 120.200 -0.150 0.000 2.179 141 E HA 0.648 4.993 4.350 -0.009 0.000 0.275 141 E C -1.176 175.262 176.600 -0.270 0.000 0.945 141 E CA -0.900 55.219 56.400 -0.469 0.000 0.792 141 E CB 2.111 31.446 29.700 -0.609 0.000 1.125 141 E HN 0.726 nan 8.360 nan 0.000 0.397 142 I N 3.896 124.307 120.570 -0.265 0.000 2.355 142 I HA 0.276 4.441 4.170 -0.009 0.000 0.288 142 I C -0.584 175.456 176.117 -0.129 0.000 0.999 142 I CA -0.981 60.219 61.300 -0.167 0.000 1.163 142 I CB 0.735 38.650 38.000 -0.142 0.000 1.316 142 I HN 0.657 nan 8.210 nan 0.000 0.454 143 N N 4.203 122.852 118.700 -0.084 0.000 2.906 143 N HA 0.221 4.956 4.740 -0.009 0.000 0.327 143 N C 0.445 175.965 175.510 0.017 0.000 1.344 143 N CA -0.812 52.221 53.050 -0.029 0.000 0.823 143 N CB 0.399 38.883 38.487 -0.003 0.000 1.351 143 N HN 0.510 nan 8.380 nan 0.000 0.604 144 D N -1.510 118.921 120.400 0.051 0.000 2.310 144 D HA -0.164 4.471 4.640 -0.009 0.000 0.212 144 D C 0.668 177.059 176.300 0.152 0.000 0.965 144 D CA 0.783 54.825 54.000 0.070 0.000 0.879 144 D CB -0.131 40.699 40.800 0.050 0.000 0.921 144 D HN 0.358 nan 8.370 nan 0.000 0.510 145 F N 2.273 122.204 119.950 -0.031 0.000 2.315 145 F HA 0.226 4.749 4.527 -0.008 0.000 0.284 145 F C 0.656 176.435 175.800 -0.035 0.000 1.049 145 F CA 0.405 58.387 58.000 -0.029 0.000 1.323 145 F CB 0.220 39.204 39.000 -0.028 0.000 1.113 145 F HN -0.073 nan 8.300 nan 0.000 0.544 146 K N -0.037 120.270 120.400 -0.155 0.000 2.617 146 K HA 0.244 4.559 4.320 -0.009 0.000 0.293 146 K C -1.427 175.052 176.600 -0.202 0.000 1.034 146 K CA -0.898 55.193 56.287 -0.328 0.000 0.884 146 K CB 1.725 33.815 32.500 -0.683 0.000 1.541 146 K HN 0.121 nan 8.250 nan 0.000 0.409 147 Q N 1.447 121.130 119.800 -0.194 0.000 2.230 147 Q HA 0.556 4.891 4.340 -0.009 0.000 0.253 147 Q C -1.313 174.588 176.000 -0.165 0.000 0.919 147 Q CA -0.887 54.819 55.803 -0.161 0.000 0.908 147 Q CB 0.958 29.613 28.738 -0.138 0.000 1.245 147 Q HN 0.565 nan 8.270 nan 0.000 0.437 148 L N 1.305 122.443 121.223 -0.142 0.000 2.472 148 L HA 0.754 5.089 4.340 -0.009 0.000 0.260 148 L C -2.820 173.985 176.870 -0.108 0.000 0.963 148 L CA -2.232 52.526 54.840 -0.137 0.000 0.829 148 L CB 2.051 44.014 42.059 -0.159 0.000 1.348 148 L HN 0.453 nan 8.230 nan 0.000 0.408 149 P HA 0.241 nan 4.420 nan 0.000 0.280 149 P C -0.652 176.601 177.300 -0.079 0.000 1.244 149 P CA -0.025 63.043 63.100 -0.053 0.000 0.784 149 P CB 0.950 32.624 31.700 -0.044 0.000 0.913 150 H N 1.981 121.059 119.070 0.012 0.000 2.639 150 H HA 0.378 4.929 4.556 -0.009 0.000 0.267 150 H C 0.625 176.001 175.328 0.080 0.000 0.958 150 H CA 0.311 56.401 56.048 0.071 0.000 1.221 150 H CB 1.230 31.086 29.762 0.157 0.000 1.446 150 H HN 0.347 nan 8.280 nan 0.000 0.512 151 I N 0.632 121.303 120.570 0.168 0.000 2.785 151 I HA 0.147 4.311 4.170 -0.009 0.000 0.293 151 I C -1.322 174.867 176.117 0.120 0.000 1.446 151 I CA -0.292 61.104 61.300 0.159 0.000 1.028 151 I CB 2.499 40.628 38.000 0.214 0.000 1.349 151 I HN -0.162 nan 8.210 nan 0.000 0.438 152 T N 7.323 121.964 114.554 0.144 0.000 2.841 152 T HA 0.637 4.982 4.350 -0.009 0.000 0.285 152 T C -0.876 173.961 174.700 0.229 0.000 0.991 152 T CA -0.451 61.739 62.100 0.149 0.000 0.966 152 T CB 1.430 70.353 68.868 0.092 0.000 0.962 152 T HN 0.312 nan 8.240 nan 0.000 0.438 153 L N 2.174 123.603 121.223 0.342 0.000 2.408 153 L HA 0.793 5.128 4.340 -0.009 0.000 0.268 153 L C -0.080 177.008 176.870 0.363 0.000 0.986 153 L CA -1.296 53.747 54.840 0.338 0.000 0.820 153 L CB 1.921 44.251 42.059 0.452 0.000 1.303 153 L HN 0.713 nan 8.230 nan 0.000 0.411 154 A N 2.727 125.640 122.820 0.155 0.000 2.309 154 A HA 0.821 5.136 4.320 -0.009 0.000 0.298 154 A C -1.130 176.464 177.584 0.016 0.000 1.165 154 A CA -0.105 52.035 52.037 0.171 0.000 0.821 154 A CB 0.347 19.400 19.000 0.089 0.000 1.102 154 A HN 0.475 nan 8.150 nan 0.000 0.500 155 F N 0.527 120.534 119.950 0.096 0.000 2.598 155 F HA 0.815 5.331 4.527 -0.018 0.000 0.327 155 F C 0.431 176.179 175.800 -0.086 0.000 1.057 155 F CA -0.513 57.506 58.000 0.032 0.000 0.957 155 F CB 2.345 41.405 39.000 0.100 0.000 1.278 155 F HN 0.614 nan 8.300 nan 0.000 0.484 156 R N 1.597 122.060 120.500 -0.062 0.000 2.698 156 R HA 0.527 4.861 4.340 -0.009 0.000 0.275 156 R C -3.003 172.999 176.300 -0.496 0.000 1.001 156 R CA -2.303 53.630 56.100 -0.279 0.000 0.896 156 R CB 2.226 32.442 30.300 -0.140 0.000 1.218 156 R HN 0.200 nan 8.270 nan 0.000 0.462 157 P HA 0.381 nan 4.420 nan 0.000 0.271 157 P C -0.410 176.743 177.300 -0.245 0.000 1.218 157 P CA 0.259 63.111 63.100 -0.413 0.000 0.780 157 P CB 1.128 32.767 31.700 -0.102 0.000 0.901 158 G N 0.000 108.634 108.800 -0.276 0.000 5.446 158 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 158 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 158 G CA 0.000 44.995 45.100 -0.174 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925