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 2zd8_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.700 174.600 0.166 0.000 1.055 26 S CA 0.000 58.264 58.200 0.106 0.000 1.107 26 S CB 0.000 63.271 63.200 0.118 0.000 0.593 27 P HA 0.271 nan 4.420 nan 0.000 0.273 27 P C -0.758 176.415 177.300 -0.212 0.000 1.250 27 P CA -0.558 62.519 63.100 -0.039 0.000 0.793 27 P CB 0.305 31.963 31.700 -0.070 0.000 1.011 28 Q N 1.189 120.749 119.800 -0.401 0.000 2.369 28 Q HA -0.043 4.295 4.340 -0.004 0.000 0.295 28 Q C -1.573 174.235 176.000 -0.320 0.000 1.075 28 Q CA -0.648 54.803 55.803 -0.587 0.000 0.941 28 Q CB -0.776 27.761 28.738 -0.335 0.000 1.260 28 Q HN 0.317 nan 8.270 nan 0.000 0.417 29 P HA -0.192 nan 4.420 nan 0.000 0.215 29 P C 1.424 178.641 177.300 -0.139 0.000 1.157 29 P CA 0.890 63.917 63.100 -0.121 0.000 0.874 29 P CB 0.109 31.772 31.700 -0.061 0.000 0.790 30 L N -0.117 121.021 121.223 -0.141 0.000 2.083 30 L HA -0.167 4.170 4.340 -0.004 0.000 0.209 30 L C 2.266 178.989 176.870 -0.245 0.000 1.083 30 L CA 1.969 56.708 54.840 -0.169 0.000 0.752 30 L CB -1.251 40.748 42.059 -0.099 0.000 0.899 30 L HN -0.145 nan 8.230 nan 0.000 0.433 31 E N -0.824 119.260 120.200 -0.195 0.000 2.077 31 E HA -0.281 4.066 4.350 -0.004 0.000 0.193 31 E C 2.183 178.670 176.600 -0.189 0.000 0.989 31 E CA 1.346 57.635 56.400 -0.186 0.000 0.800 31 E CB -0.210 29.407 29.700 -0.139 0.000 0.746 31 E HN 0.549 nan 8.360 nan 0.000 0.452 32 Q N 0.258 119.959 119.800 -0.164 0.000 2.119 32 Q HA -0.045 4.292 4.340 -0.004 0.000 0.201 32 Q C 2.013 177.908 176.000 -0.176 0.000 0.972 32 Q CA 1.690 57.412 55.803 -0.135 0.000 0.847 32 Q CB -0.327 28.357 28.738 -0.091 0.000 0.903 32 Q HN 0.487 nan 8.270 nan 0.000 0.433 33 I N 0.067 120.493 120.570 -0.241 0.000 2.226 33 I HA -0.305 3.862 4.170 -0.004 0.000 0.245 33 I C 2.143 177.993 176.117 -0.444 0.000 1.100 33 I CA 1.406 62.512 61.300 -0.323 0.000 1.374 33 I CB -0.240 37.527 38.000 -0.388 0.000 1.057 33 I HN 0.173 nan 8.210 nan 0.000 0.413 34 K N 0.273 120.341 120.400 -0.553 0.000 2.026 34 K HA -0.205 4.112 4.320 -0.004 0.000 0.208 34 K C 2.082 178.542 176.600 -0.233 0.000 1.048 34 K CA 1.272 57.255 56.287 -0.507 0.000 0.929 34 K CB -0.335 31.888 32.500 -0.462 0.000 0.713 34 K HN 0.100 nan 8.250 nan 0.000 0.439 35 L N 1.233 122.349 121.223 -0.178 0.000 2.042 35 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 35 L C 2.017 178.841 176.870 -0.075 0.000 1.076 35 L CA 1.752 56.531 54.840 -0.102 0.000 0.749 35 L CB -0.525 41.480 42.059 -0.089 0.000 0.893 35 L HN 0.031 nan 8.230 nan 0.000 0.432 36 S N -0.795 114.852 115.700 -0.089 0.000 2.356 36 S HA -0.239 4.228 4.470 -0.004 0.000 0.223 36 S C 1.868 176.457 174.600 -0.019 0.000 1.032 36 S CA 1.409 59.579 58.200 -0.050 0.000 1.005 36 S CB -0.290 62.877 63.200 -0.055 0.000 0.867 36 S HN 0.597 nan 8.310 nan 0.000 0.449 37 E N 1.258 121.443 120.200 -0.024 0.000 2.085 37 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 37 E C 2.140 178.771 176.600 0.051 0.000 0.994 37 E CA 1.553 57.987 56.400 0.058 0.000 0.801 37 E CB -0.164 29.615 29.700 0.131 0.000 0.743 37 E HN 0.607 nan 8.360 nan 0.000 0.453 38 S N 0.099 115.808 115.700 0.015 0.000 2.368 38 S HA -0.229 4.238 4.470 -0.004 0.000 0.225 38 S C 2.029 176.638 174.600 0.016 0.000 1.030 38 S CA 1.264 59.475 58.200 0.018 0.000 0.999 38 S CB -0.388 62.811 63.200 -0.002 0.000 0.844 38 S HN 0.337 nan 8.310 nan 0.000 0.459 39 Q N 0.708 120.510 119.800 0.004 0.000 2.119 39 Q HA 0.165 4.502 4.340 -0.004 0.000 0.201 39 Q C 2.220 178.230 176.000 0.016 0.000 0.972 39 Q CA 1.260 57.066 55.803 0.005 0.000 0.847 39 Q CB -0.366 28.369 28.738 -0.005 0.000 0.903 39 Q HN 0.550 nan 8.270 nan 0.000 0.433 40 L N -0.527 120.711 121.223 0.026 0.000 2.313 40 L HA 0.019 4.356 4.340 -0.004 0.000 0.214 40 L C 0.683 177.580 176.870 0.044 0.000 1.119 40 L CA -0.022 54.840 54.840 0.037 0.000 0.809 40 L CB 0.141 42.230 42.059 0.050 0.000 0.933 40 L HN 0.021 nan 8.230 nan 0.000 0.449 41 S N 0.079 115.808 115.700 0.048 0.000 3.706 41 S HA -0.111 4.357 4.470 -0.004 0.000 0.363 41 S C 0.225 174.862 174.600 0.062 0.000 0.999 41 S CA 0.428 58.658 58.200 0.050 0.000 1.143 41 S CB -1.204 62.018 63.200 0.036 0.000 0.902 41 S HN 0.733 nan 8.310 nan 0.000 0.476 42 G N -0.243 108.608 108.800 0.085 0.000 2.687 42 G HA2 0.659 4.617 3.960 -0.004 0.000 0.291 42 G HA3 0.659 4.617 3.960 -0.004 0.000 0.291 42 G C -1.141 173.853 174.900 0.157 0.000 1.420 42 G CA -0.972 44.191 45.100 0.105 0.000 0.796 42 G HN 0.366 nan 8.290 nan 0.000 0.485 43 R N -0.389 120.226 120.500 0.193 0.000 2.357 43 R HA 0.610 4.947 4.340 -0.004 0.000 0.296 43 R C -0.822 175.737 176.300 0.431 0.000 1.052 43 R CA -0.317 55.959 56.100 0.293 0.000 0.988 43 R CB 1.254 31.674 30.300 0.200 0.000 1.025 43 R HN 0.257 nan 8.270 nan 0.000 0.469 44 V N 2.773 122.967 119.914 0.465 0.000 2.581 44 V HA 0.635 4.752 4.120 -0.004 0.000 0.303 44 V C 0.350 176.688 176.094 0.407 0.000 1.041 44 V CA -0.651 61.873 62.300 0.373 0.000 0.907 44 V CB 1.873 33.865 31.823 0.282 0.000 0.994 44 V HN 0.960 nan 8.190 nan 0.000 0.442 45 G N 3.576 112.307 108.800 -0.115 0.000 2.590 45 G HA2 0.741 4.698 3.960 -0.004 0.000 0.310 45 G HA3 0.741 4.698 3.960 -0.004 0.000 0.310 45 G C -1.169 173.668 174.900 -0.104 0.000 1.347 45 G CA -0.576 44.388 45.100 -0.226 0.000 0.963 45 G HN 0.719 nan 8.290 nan 0.000 0.494 46 M N 2.632 122.277 119.600 0.075 0.000 2.421 46 M HA 0.691 5.168 4.480 -0.004 0.000 0.287 46 M C -2.166 174.178 176.300 0.073 0.000 1.183 46 M CA -0.812 54.519 55.300 0.052 0.000 0.916 46 M CB 2.132 34.783 32.600 0.086 0.000 1.701 46 M HN 0.315 nan 8.290 nan 0.000 0.470 47 I N 2.586 123.177 120.570 0.035 0.000 2.647 47 I HA 0.458 4.626 4.170 -0.004 0.000 0.295 47 I C -1.152 174.977 176.117 0.019 0.000 1.078 47 I CA -0.277 61.045 61.300 0.037 0.000 1.048 47 I CB 2.232 40.255 38.000 0.038 0.000 1.239 47 I HN 0.822 nan 8.210 nan 0.000 0.421 48 E N 6.919 127.125 120.200 0.010 0.000 2.185 48 E HA 0.512 4.859 4.350 -0.004 0.000 0.261 48 E C -1.604 174.981 176.600 -0.026 0.000 0.879 48 E CA -0.534 55.860 56.400 -0.010 0.000 0.756 48 E CB 1.986 31.662 29.700 -0.040 0.000 1.152 48 E HN 0.608 nan 8.360 nan 0.000 0.416 49 M N 4.468 124.058 119.600 -0.017 0.000 2.393 49 M HA 0.279 4.757 4.480 -0.004 0.000 0.299 49 M C -1.197 175.088 176.300 -0.025 0.000 1.103 49 M CA -0.762 54.526 55.300 -0.019 0.000 0.910 49 M CB 1.912 34.514 32.600 0.003 0.000 1.659 49 M HN 0.448 nan 8.290 nan 0.000 0.445 50 D N 3.736 124.113 120.400 -0.038 0.000 2.401 50 D HA 0.018 4.656 4.640 -0.004 0.000 0.254 50 D C 0.746 177.038 176.300 -0.014 0.000 1.192 50 D CA -0.015 53.966 54.000 -0.033 0.000 0.885 50 D CB 1.178 41.953 40.800 -0.042 0.000 1.147 50 D HN 0.740 nan 8.370 nan 0.000 0.478 51 L N 5.874 127.093 121.223 -0.007 0.000 2.017 51 L HA -0.124 4.213 4.340 -0.004 0.000 0.208 51 L C 2.137 178.999 176.870 -0.013 0.000 1.073 51 L CA 2.342 57.177 54.840 -0.008 0.000 0.745 51 L CB -0.679 41.369 42.059 -0.019 0.000 0.894 51 L HN 0.561 nan 8.230 nan 0.000 0.432 52 A N -1.160 121.649 122.820 -0.018 0.000 1.873 52 A HA -0.155 4.162 4.320 -0.004 0.000 0.215 52 A C 2.410 179.986 177.584 -0.014 0.000 1.186 52 A CA 1.986 54.012 52.037 -0.018 0.000 0.616 52 A CB -0.918 18.070 19.000 -0.021 0.000 0.823 52 A HN 0.626 nan 8.150 nan 0.000 0.442 53 S N -2.845 112.846 115.700 -0.015 0.000 2.492 53 S HA 0.396 4.863 4.470 -0.004 0.000 0.218 53 S C 1.515 176.108 174.600 -0.012 0.000 1.016 53 S CA 1.184 59.375 58.200 -0.014 0.000 0.916 53 S CB 0.121 63.310 63.200 -0.017 0.000 0.791 53 S HN 1.941 nan 8.310 nan 0.000 0.513 54 G N 2.468 111.261 108.800 -0.011 0.000 2.176 54 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.253 54 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.253 54 G C 0.141 175.034 174.900 -0.011 0.000 0.979 54 G CA 0.062 45.158 45.100 -0.008 0.000 0.641 54 G HN 0.988 nan 8.290 nan 0.000 0.530 55 R N 0.375 120.864 120.500 -0.018 0.000 2.623 55 R HA 0.462 4.800 4.340 -0.004 0.000 0.271 55 R C -0.605 175.680 176.300 -0.025 0.000 1.043 55 R CA 0.491 56.578 56.100 -0.022 0.000 1.083 55 R CB 0.242 30.525 30.300 -0.029 0.000 0.974 55 R HN 0.056 nan 8.270 nan 0.000 0.436 56 T N 4.510 119.053 114.554 -0.019 0.000 2.743 56 T HA 0.197 4.544 4.350 -0.004 0.000 0.293 56 T C 0.898 175.581 174.700 -0.028 0.000 0.945 56 T CA -0.540 61.550 62.100 -0.016 0.000 1.030 56 T CB 0.935 69.803 68.868 -0.001 0.000 0.912 56 T HN 0.487 nan 8.240 nan 0.000 0.483 57 L N 2.826 124.022 121.223 -0.045 0.000 2.286 57 L HA 0.247 4.584 4.340 -0.004 0.000 0.203 57 L C 1.215 178.061 176.870 -0.041 0.000 1.068 57 L CA 0.893 55.695 54.840 -0.063 0.000 0.811 57 L CB 0.118 42.104 42.059 -0.121 0.000 0.989 57 L HN 0.535 nan 8.230 nan 0.000 0.467 58 T N -0.165 114.375 114.554 -0.024 0.000 2.886 58 T HA 0.815 5.162 4.350 -0.004 0.000 0.292 58 T C -0.914 173.812 174.700 0.045 0.000 1.012 58 T CA -0.532 61.573 62.100 0.007 0.000 0.982 58 T CB 2.144 71.010 68.868 -0.004 0.000 1.018 58 T HN 0.094 nan 8.240 nan 0.000 0.451 59 A N 2.514 125.387 122.820 0.088 0.000 2.520 59 A HA 0.798 5.115 4.320 -0.004 0.000 0.298 59 A C -2.035 175.696 177.584 0.244 0.000 1.051 59 A CA -0.818 51.292 52.037 0.123 0.000 0.690 59 A CB 1.727 20.772 19.000 0.076 0.000 1.281 59 A HN 0.850 nan 8.150 nan 0.000 0.402 60 W N 3.555 124.865 121.300 0.017 0.000 3.326 60 W HA 0.395 5.052 4.660 -0.005 0.000 0.333 60 W C -0.321 176.240 176.519 0.070 0.000 1.108 60 W CA -0.530 56.834 57.345 0.032 0.000 1.245 60 W CB 0.993 30.464 29.460 0.019 0.000 1.331 60 W HN 1.001 nan 8.180 nan 0.000 0.464 61 R N 2.482 122.646 120.500 -0.559 0.000 3.405 61 R HA -0.244 4.094 4.340 -0.004 0.000 0.258 61 R C 1.014 177.306 176.300 -0.014 0.000 1.030 61 R CA 0.912 56.805 56.100 -0.346 0.000 0.691 61 R CB -1.773 28.343 30.300 -0.305 0.000 1.093 61 R HN 0.470 nan 8.270 nan 0.000 0.448 62 A N 0.107 122.921 122.820 -0.010 0.000 2.066 62 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 62 A C 1.288 178.912 177.584 0.067 0.000 1.157 62 A CA 1.218 53.289 52.037 0.057 0.000 0.670 62 A CB 0.130 19.157 19.000 0.046 0.000 0.804 62 A HN 0.295 nan 8.150 nan 0.000 0.453 63 D N 0.117 120.535 120.400 0.029 0.000 2.368 63 D HA 0.118 4.755 4.640 -0.004 0.000 0.218 63 D C -0.032 176.275 176.300 0.011 0.000 1.112 63 D CA 0.088 54.100 54.000 0.019 0.000 0.834 63 D CB 0.254 41.048 40.800 -0.011 0.000 0.953 63 D HN 0.588 nan 8.370 nan 0.000 0.505 64 E N 0.694 120.920 120.200 0.044 0.000 2.283 64 E HA 0.357 4.704 4.350 -0.004 0.000 0.271 64 E C 0.215 176.802 176.600 -0.021 0.000 1.031 64 E CA -0.584 55.793 56.400 -0.039 0.000 0.868 64 E CB 1.831 31.460 29.700 -0.119 0.000 1.094 64 E HN -0.137 nan 8.360 nan 0.000 0.401 65 R N 1.367 121.739 120.500 -0.213 0.000 2.441 65 R HA 0.396 4.733 4.340 -0.004 0.000 0.284 65 R C -0.848 175.148 176.300 -0.506 0.000 1.070 65 R CA -0.041 55.938 56.100 -0.200 0.000 1.047 65 R CB 0.501 30.698 30.300 -0.170 0.000 1.016 65 R HN 0.323 nan 8.270 nan 0.000 0.477 66 F N 2.098 121.934 119.950 -0.190 0.000 2.578 66 F HA 0.347 4.871 4.527 -0.004 0.000 0.311 66 F C -2.081 173.519 175.800 -0.333 0.000 1.094 66 F CA -2.930 54.917 58.000 -0.255 0.000 0.923 66 F CB 1.819 40.604 39.000 -0.359 0.000 1.230 66 F HN 0.309 nan 8.300 nan 0.000 0.450 67 P HA 0.160 nan 4.420 nan 0.000 0.264 67 P C 0.530 177.751 177.300 -0.131 0.000 1.193 67 P CA 0.221 63.279 63.100 -0.071 0.000 0.763 67 P CB 0.566 32.267 31.700 0.002 0.000 0.810 68 M N 2.048 121.598 119.600 -0.083 0.000 2.200 68 M HA -0.097 4.380 4.480 -0.004 0.000 0.265 68 M C 1.006 177.435 176.300 0.214 0.000 1.066 68 M CA 1.355 56.684 55.300 0.048 0.000 1.127 68 M CB -0.513 32.164 32.600 0.128 0.000 1.379 68 M HN 0.423 nan 8.290 nan 0.000 0.420 69 M N -1.429 118.266 119.600 0.157 0.000 7.319 69 M HA -0.366 4.112 4.480 -0.004 0.000 0.104 69 M C 1.150 177.637 176.300 0.311 0.000 0.480 69 M CA 1.445 56.860 55.300 0.191 0.000 1.311 69 M CB -1.439 31.261 32.600 0.167 0.000 0.421 69 M HN 0.065 nan 8.290 nan 0.000 0.263 70 S N -0.281 115.564 115.700 0.241 0.000 2.507 70 S HA -0.088 4.379 4.470 -0.004 0.000 0.235 70 S C 1.648 176.325 174.600 0.128 0.000 0.988 70 S CA 1.518 59.840 58.200 0.204 0.000 0.944 70 S CB -0.775 62.488 63.200 0.104 0.000 0.762 70 S HN 0.821 nan 8.310 nan 0.000 0.526 71 T N 0.882 115.551 114.554 0.192 0.000 2.929 71 T HA -0.159 4.188 4.350 -0.004 0.000 0.271 71 T C 1.565 176.357 174.700 0.152 0.000 1.085 71 T CA 1.072 63.268 62.100 0.160 0.000 1.125 71 T CB -0.933 68.079 68.868 0.239 0.000 0.874 71 T HN 0.574 nan 8.240 nan 0.000 0.494 72 F N 2.008 122.009 119.950 0.085 0.000 2.307 72 F HA 0.151 4.677 4.527 -0.003 0.000 0.301 72 F C 1.936 177.758 175.800 0.036 0.000 1.076 72 F CA 0.585 58.619 58.000 0.056 0.000 1.383 72 F CB -0.529 38.485 39.000 0.023 0.000 1.055 72 F HN 0.063 nan 8.300 nan 0.000 0.526 73 K N 0.823 120.744 120.400 -0.798 0.000 2.280 73 K HA -0.066 4.251 4.320 -0.004 0.000 0.202 73 K C 2.010 178.406 176.600 -0.340 0.000 1.047 73 K CA 1.228 57.032 56.287 -0.805 0.000 0.942 73 K CB -0.300 31.834 32.500 -0.610 0.000 0.739 73 K HN 0.303 nan 8.250 nan 0.000 0.457 74 V N 0.717 120.544 119.914 -0.146 0.000 2.358 74 V HA -0.203 3.914 4.120 -0.004 0.000 0.246 74 V C 2.194 178.308 176.094 0.033 0.000 1.047 74 V CA 1.387 63.678 62.300 -0.014 0.000 1.035 74 V CB -0.265 31.588 31.823 0.051 0.000 0.658 74 V HN 0.062 nan 8.190 nan 0.000 0.452 75 V N -0.060 119.889 119.914 0.059 0.000 2.343 75 V HA -0.238 3.879 4.120 -0.004 0.000 0.247 75 V C 2.407 178.554 176.094 0.088 0.000 1.051 75 V CA 1.956 64.343 62.300 0.145 0.000 1.036 75 V CB -0.675 31.271 31.823 0.205 0.000 0.654 75 V HN 0.518 nan 8.190 nan 0.000 0.451 76 L N 0.257 121.475 121.223 -0.008 0.000 1.990 76 L HA -0.222 4.115 4.340 -0.004 0.000 0.213 76 L C 2.328 179.126 176.870 -0.120 0.000 1.072 76 L CA 2.382 57.179 54.840 -0.072 0.000 0.755 76 L CB -0.951 40.987 42.059 -0.202 0.000 0.889 76 L HN 0.370 nan 8.230 nan 0.000 0.432 77 c N 0.017 118.551 118.600 -0.109 0.000 2.448 77 c HA 0.070 4.638 4.570 -0.004 0.000 0.280 77 c C 2.751 176.867 174.090 0.043 0.000 1.398 77 c CA 0.260 56.561 56.329 -0.046 0.000 1.774 77 c CB -1.913 40.543 42.510 -0.091 0.000 1.888 77 c HN 0.786 nan 8.230 nan 0.000 0.519 78 G N 0.833 109.656 108.800 0.039 0.000 2.440 78 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.218 78 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.218 78 G C 1.869 176.601 174.900 -0.280 0.000 1.154 78 G CA 1.071 46.196 45.100 0.041 0.000 0.767 78 G HN 0.591 nan 8.290 nan 0.000 0.552 79 A N 0.015 122.456 122.820 -0.632 0.000 1.930 79 A HA 0.121 4.439 4.320 -0.004 0.000 0.217 79 A C 2.605 179.883 177.584 -0.510 0.000 1.175 79 A CA 1.722 53.044 52.037 -1.191 0.000 0.627 79 A CB -0.547 17.891 19.000 -0.937 0.000 0.815 79 A HN 0.254 nan 8.150 nan 0.000 0.443 80 V N 0.138 119.899 119.914 -0.254 0.000 2.295 80 V HA -0.271 3.846 4.120 -0.004 0.000 0.246 80 V C 2.558 178.619 176.094 -0.054 0.000 1.049 80 V CA 2.043 64.276 62.300 -0.111 0.000 1.024 80 V CB -0.781 31.014 31.823 -0.047 0.000 0.648 80 V HN 0.576 nan 8.190 nan 0.000 0.447 81 L N 0.005 121.219 121.223 -0.015 0.000 2.083 81 L HA -0.140 4.197 4.340 -0.004 0.000 0.209 81 L C 2.706 179.575 176.870 -0.001 0.000 1.083 81 L CA 1.404 56.261 54.840 0.028 0.000 0.752 81 L CB -0.772 41.327 42.059 0.066 0.000 0.899 81 L HN 0.359 nan 8.230 nan 0.000 0.433 82 A N 0.290 123.081 122.820 -0.048 0.000 1.902 82 A HA -0.221 4.096 4.320 -0.004 0.000 0.217 82 A C 2.377 179.963 177.584 0.003 0.000 1.181 82 A CA 1.590 53.633 52.037 0.011 0.000 0.623 82 A CB -0.441 18.586 19.000 0.046 0.000 0.818 82 A HN 0.331 nan 8.150 nan 0.000 0.443 83 R N -0.758 119.717 120.500 -0.042 0.000 2.081 83 R HA -0.063 4.275 4.340 -0.004 0.000 0.235 83 R C 2.009 178.313 176.300 0.007 0.000 1.131 83 R CA 1.362 57.454 56.100 -0.013 0.000 0.960 83 R CB -0.554 29.728 30.300 -0.029 0.000 0.856 83 R HN 0.385 nan 8.270 nan 0.000 0.436 84 V N 1.628 121.548 119.914 0.009 0.000 2.295 84 V HA -0.256 3.861 4.120 -0.004 0.000 0.246 84 V C 1.509 177.614 176.094 0.019 0.000 1.049 84 V CA 1.994 64.305 62.300 0.018 0.000 1.024 84 V CB -0.446 31.393 31.823 0.027 0.000 0.648 84 V HN 0.270 nan 8.190 nan 0.000 0.447 85 D N 0.581 120.994 120.400 0.021 0.000 2.178 85 D HA -0.110 4.527 4.640 -0.004 0.000 0.201 85 D C 2.035 178.350 176.300 0.025 0.000 0.980 85 D CA 1.604 55.618 54.000 0.024 0.000 0.842 85 D CB -0.267 40.553 40.800 0.033 0.000 0.948 85 D HN 0.482 nan 8.370 nan 0.000 0.472 86 A N -0.384 122.454 122.820 0.029 0.000 2.235 86 A HA 0.368 4.685 4.320 -0.004 0.000 0.208 86 A C 1.770 179.368 177.584 0.023 0.000 1.172 86 A CA 1.146 53.201 52.037 0.029 0.000 0.786 86 A CB -0.233 18.789 19.000 0.036 0.000 0.804 86 A HN 0.263 nan 8.150 nan 0.000 0.479 87 G N -0.839 107.973 108.800 0.020 0.000 2.132 87 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.234 87 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.234 87 G C 0.225 175.136 174.900 0.018 0.000 0.989 87 G CA 0.462 45.573 45.100 0.018 0.000 0.676 87 G HN 0.442 nan 8.290 nan 0.000 0.522 88 D N -0.139 120.273 120.400 0.019 0.000 2.369 88 D HA 0.325 4.963 4.640 -0.004 0.000 0.211 88 D C 0.804 177.115 176.300 0.018 0.000 1.077 88 D CA 0.882 54.893 54.000 0.019 0.000 0.842 88 D CB 0.903 41.715 40.800 0.020 0.000 0.947 88 D HN 0.573 nan 8.370 nan 0.000 0.509 89 E N 0.121 120.331 120.200 0.018 0.000 2.407 89 E HA 0.269 4.616 4.350 -0.004 0.000 0.279 89 E C -1.675 174.939 176.600 0.024 0.000 1.012 89 E CA -0.581 55.831 56.400 0.020 0.000 0.800 89 E CB 1.368 31.078 29.700 0.015 0.000 1.276 89 E HN -0.342 nan 8.360 nan 0.000 0.452 90 Q N 2.812 122.630 119.800 0.029 0.000 2.347 90 Q HA 0.373 4.710 4.340 -0.004 0.000 0.271 90 Q C 0.552 176.579 176.000 0.044 0.000 1.064 90 Q CA -0.534 55.288 55.803 0.032 0.000 0.800 90 Q CB 1.924 30.679 28.738 0.028 0.000 1.304 90 Q HN 0.747 nan 8.270 nan 0.000 0.438 91 L N 0.971 122.229 121.223 0.057 0.000 2.265 91 L HA -0.201 4.137 4.340 -0.004 0.000 0.215 91 L C 1.150 178.060 176.870 0.067 0.000 1.117 91 L CA 1.247 56.137 54.840 0.084 0.000 0.782 91 L CB 0.049 42.177 42.059 0.116 0.000 0.914 91 L HN 0.595 nan 8.230 nan 0.000 0.441 92 E N -0.366 119.863 120.200 0.047 0.000 2.358 92 E HA -0.064 4.283 4.350 -0.004 0.000 0.195 92 E C 0.925 177.546 176.600 0.034 0.000 1.010 92 E CA 0.031 56.453 56.400 0.037 0.000 0.856 92 E CB -0.033 29.683 29.700 0.027 0.000 0.795 92 E HN 0.219 nan 8.360 nan 0.000 0.504 93 R N 2.046 122.568 120.500 0.036 0.000 2.484 93 R HA 0.006 4.344 4.340 -0.004 0.000 0.293 93 R C -0.154 176.172 176.300 0.043 0.000 1.023 93 R CA 0.060 56.181 56.100 0.036 0.000 1.037 93 R CB 0.381 30.703 30.300 0.037 0.000 0.951 93 R HN -0.130 nan 8.270 nan 0.000 0.418 94 K N 5.753 126.180 120.400 0.044 0.000 2.297 94 K HA 0.141 4.458 4.320 -0.004 0.000 0.286 94 K C -0.507 176.146 176.600 0.089 0.000 1.053 94 K CA -0.530 55.792 56.287 0.058 0.000 0.940 94 K CB 0.620 33.147 32.500 0.046 0.000 1.019 94 K HN 0.463 nan 8.250 nan 0.000 0.475 95 I N 5.041 125.685 120.570 0.123 0.000 2.321 95 I HA 0.111 4.278 4.170 -0.004 0.000 0.291 95 I C 0.374 176.648 176.117 0.260 0.000 0.998 95 I CA -0.438 60.967 61.300 0.174 0.000 1.227 95 I CB 0.872 38.963 38.000 0.152 0.000 1.368 95 I HN 0.703 nan 8.210 nan 0.000 0.466 96 H N 8.043 127.182 119.070 0.116 0.000 2.502 96 H HA 0.436 4.988 4.556 -0.005 0.000 0.327 96 H C -1.457 173.948 175.328 0.128 0.000 1.099 96 H CA -0.147 55.924 56.048 0.038 0.000 1.323 96 H CB 1.327 31.089 29.762 -0.001 0.000 1.450 96 H HN 0.590 nan 8.280 nan 0.000 0.502 97 Y N 1.774 121.761 120.300 -0.521 0.000 2.689 97 Y HA 0.595 5.141 4.550 -0.006 0.000 0.333 97 Y C -1.241 174.419 175.900 -0.401 0.000 1.190 97 Y CA -1.374 56.508 58.100 -0.364 0.000 1.063 97 Y CB 1.143 39.518 38.460 -0.142 0.000 1.294 97 Y HN 0.500 nan 8.280 nan 0.000 0.466 98 R N 0.110 120.583 120.500 -0.044 0.000 2.888 98 R HA 0.304 4.642 4.340 -0.004 0.000 0.266 98 R C 0.521 176.848 176.300 0.045 0.000 1.020 98 R CA -1.020 55.035 56.100 -0.074 0.000 0.963 98 R CB 2.051 32.313 30.300 -0.064 0.000 1.197 98 R HN 0.925 nan 8.270 nan 0.000 0.481 99 Q N 1.132 120.937 119.800 0.009 0.000 2.124 99 Q HA -0.227 4.110 4.340 -0.004 0.000 0.202 99 Q C 1.701 177.716 176.000 0.024 0.000 0.977 99 Q CA 1.933 57.753 55.803 0.029 0.000 0.850 99 Q CB 0.229 28.970 28.738 0.005 0.000 0.901 99 Q HN 0.580 nan 8.270 nan 0.000 0.429 100 Q N -0.570 119.235 119.800 0.008 0.000 2.364 100 Q HA -0.178 4.160 4.340 -0.004 0.000 0.209 100 Q C 0.518 176.513 176.000 -0.007 0.000 0.977 100 Q CA 1.314 57.115 55.803 -0.003 0.000 0.885 100 Q CB 0.033 28.764 28.738 -0.012 0.000 0.941 100 Q HN 0.405 nan 8.270 nan 0.000 0.464 101 D N 1.011 121.417 120.400 0.010 0.000 2.317 101 D HA 0.101 4.738 4.640 -0.004 0.000 0.211 101 D C 0.465 176.757 176.300 -0.014 0.000 0.966 101 D CA 0.314 54.310 54.000 -0.007 0.000 0.876 101 D CB 0.220 41.032 40.800 0.020 0.000 0.927 101 D HN 0.286 nan 8.370 nan 0.000 0.519 102 L N 1.415 122.643 121.223 0.009 0.000 2.397 102 L HA 0.200 4.537 4.340 -0.004 0.000 0.271 102 L C 0.633 177.504 176.870 0.001 0.000 1.148 102 L CA -0.570 54.269 54.840 -0.001 0.000 0.825 102 L CB 1.310 43.380 42.059 0.018 0.000 1.117 102 L HN -0.190 nan 8.230 nan 0.000 0.456 103 V N -1.492 118.426 119.914 0.007 0.000 3.204 103 V HA 0.486 4.604 4.120 -0.004 0.000 0.316 103 V C -0.270 175.851 176.094 0.045 0.000 1.160 103 V CA -1.048 61.269 62.300 0.028 0.000 1.044 103 V CB 1.724 33.574 31.823 0.044 0.000 1.136 103 V HN 0.651 nan 8.190 nan 0.000 0.455 104 D N 0.213 120.653 120.400 0.067 0.000 2.472 104 D HA 0.106 4.743 4.640 -0.004 0.000 0.237 104 D C -0.400 176.004 176.300 0.173 0.000 1.141 104 D CA 1.065 55.128 54.000 0.105 0.000 0.875 104 D CB -0.322 40.538 40.800 0.099 0.000 1.192 104 D HN 0.909 nan 8.370 nan 0.000 0.450 105 Y N 1.754 122.064 120.300 0.016 0.000 2.953 105 Y HA -0.242 4.306 4.550 -0.004 0.000 0.113 105 Y C -0.557 175.348 175.900 0.007 0.000 1.985 105 Y CA 0.506 58.614 58.100 0.013 0.000 0.995 105 Y CB -1.423 37.048 38.460 0.018 0.000 1.624 105 Y HN 0.306 nan 8.280 nan 0.000 0.335 106 S N 4.925 120.440 115.700 -0.308 0.000 2.422 106 S HA 0.217 4.684 4.470 -0.004 0.000 0.226 106 S C -1.304 173.121 174.600 -0.292 0.000 1.242 106 S CA -0.105 57.951 58.200 -0.241 0.000 1.231 106 S CB 0.815 63.953 63.200 -0.104 0.000 1.067 106 S HN 0.510 nan 8.310 nan 0.000 0.462 107 P HA -0.031 nan 4.420 nan 0.000 0.218 107 P C 1.238 178.440 177.300 -0.163 0.000 1.149 107 P CA 0.837 63.746 63.100 -0.319 0.000 0.817 107 P CB 0.140 31.606 31.700 -0.390 0.000 0.785 108 V N 0.877 120.716 119.914 -0.126 0.000 2.436 108 V HA -0.104 4.013 4.120 -0.004 0.000 0.240 108 V C 2.904 179.026 176.094 0.047 0.000 1.040 108 V CA 2.038 64.329 62.300 -0.016 0.000 1.052 108 V CB -1.492 30.339 31.823 0.013 0.000 0.707 108 V HN 0.211 nan 8.190 nan 0.000 0.469 109 S N 1.813 117.523 115.700 0.017 0.000 2.402 109 S HA -0.259 4.208 4.470 -0.004 0.000 0.229 109 S C 1.837 176.532 174.600 0.158 0.000 1.021 109 S CA 1.563 59.825 58.200 0.103 0.000 0.974 109 S CB -0.640 62.489 63.200 -0.118 0.000 0.800 109 S HN 0.861 nan 8.310 nan 0.000 0.484 110 E N 1.581 121.798 120.200 0.028 0.000 2.265 110 E HA -0.139 4.208 4.350 -0.004 0.000 0.196 110 E C 1.455 178.028 176.600 -0.045 0.000 0.996 110 E CA 1.060 57.469 56.400 0.016 0.000 0.832 110 E CB -0.418 29.264 29.700 -0.031 0.000 0.756 110 E HN 0.468 nan 8.360 nan 0.000 0.491 111 K N 0.101 120.411 120.400 -0.151 0.000 2.459 111 K HA 0.038 4.355 4.320 -0.004 0.000 0.193 111 K C 0.553 176.843 176.600 -0.516 0.000 1.030 111 K CA 0.751 56.821 56.287 -0.362 0.000 1.026 111 K CB -0.317 31.867 32.500 -0.527 0.000 0.809 111 K HN 0.523 nan 8.250 nan 0.000 0.504 112 H N -0.525 118.576 119.070 0.051 0.000 2.510 112 H HA 0.346 4.901 4.556 -0.002 0.000 0.266 112 H C 1.224 176.422 175.328 -0.217 0.000 1.146 112 H CA -0.335 55.711 56.048 -0.003 0.000 0.993 112 H CB -0.049 29.766 29.762 0.088 0.000 1.727 112 H HN 0.100 nan 8.280 nan 0.000 0.590 113 L N 0.209 121.336 121.223 -0.160 0.000 2.042 113 L HA -0.171 4.166 4.340 -0.004 0.000 0.210 113 L C 2.504 179.219 176.870 -0.258 0.000 1.076 113 L CA 1.707 56.343 54.840 -0.339 0.000 0.749 113 L CB -0.178 41.786 42.059 -0.158 0.000 0.893 113 L HN 0.294 nan 8.230 nan 0.000 0.432 114 A N -0.331 122.430 122.820 -0.099 0.000 2.030 114 A HA -0.114 4.204 4.320 -0.004 0.000 0.215 114 A C 1.754 179.342 177.584 0.006 0.000 1.164 114 A CA 1.160 53.181 52.037 -0.026 0.000 0.697 114 A CB -0.378 18.616 19.000 -0.009 0.000 0.827 114 A HN 0.534 nan 8.150 nan 0.000 0.457 115 D N -3.453 116.960 120.400 0.021 0.000 2.433 115 D HA 0.427 5.064 4.640 -0.004 0.000 0.211 115 D C 0.942 177.260 176.300 0.030 0.000 1.114 115 D CA 0.778 54.804 54.000 0.043 0.000 0.837 115 D CB -0.349 40.499 40.800 0.081 0.000 0.984 115 D HN 1.507 nan 8.370 nan 0.000 0.505 116 G N 0.203 108.993 108.800 -0.017 0.000 2.828 116 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.463 116 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.463 116 G C -0.513 174.434 174.900 0.078 0.000 1.394 116 G CA -0.131 44.978 45.100 0.014 0.000 0.862 116 G HN 0.506 nan 8.290 nan 0.000 0.540 117 M N 0.668 120.370 119.600 0.170 0.000 2.446 117 M HA 0.469 4.947 4.480 -0.004 0.000 0.294 117 M C 0.715 177.047 176.300 0.054 0.000 1.158 117 M CA -0.376 54.959 55.300 0.057 0.000 0.899 117 M CB 2.620 35.277 32.600 0.094 0.000 1.687 117 M HN 1.135 nan 8.290 nan 0.000 0.455 118 T N -0.967 113.593 114.554 0.010 0.000 2.813 118 T HA 0.243 4.590 4.350 -0.004 0.000 0.297 118 T C 1.126 175.839 174.700 0.022 0.000 1.036 118 T CA -0.801 61.315 62.100 0.026 0.000 1.044 118 T CB 0.804 69.688 68.868 0.026 0.000 0.993 118 T HN 0.419 nan 8.240 nan 0.000 0.535 119 V N 2.690 122.622 119.914 0.030 0.000 2.282 119 V HA -0.092 4.025 4.120 -0.004 0.000 0.249 119 V C 2.902 179.004 176.094 0.013 0.000 1.057 119 V CA 2.486 64.795 62.300 0.015 0.000 1.032 119 V CB -1.588 30.253 31.823 0.031 0.000 0.645 119 V HN 1.129 nan 8.190 nan 0.000 0.447 120 G N -1.077 107.774 108.800 0.085 0.000 2.422 120 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.218 120 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.218 120 G C 1.483 176.437 174.900 0.090 0.000 1.146 120 G CA 0.744 45.962 45.100 0.197 0.000 0.769 120 G HN 0.558 nan 8.290 nan 0.000 0.547 121 E N -0.114 120.106 120.200 0.034 0.000 2.110 121 E HA -0.035 4.312 4.350 -0.004 0.000 0.193 121 E C 2.561 179.100 176.600 -0.103 0.000 0.988 121 E CA 0.395 56.784 56.400 -0.018 0.000 0.804 121 E CB -0.135 29.545 29.700 -0.034 0.000 0.745 121 E HN 0.406 nan 8.360 nan 0.000 0.458 122 L N 0.091 121.244 121.223 -0.118 0.000 2.056 122 L HA -0.216 4.121 4.340 -0.004 0.000 0.207 122 L C 2.636 179.324 176.870 -0.303 0.000 1.078 122 L CA 0.743 55.481 54.840 -0.169 0.000 0.749 122 L CB -0.347 41.633 42.059 -0.132 0.000 0.901 122 L HN 0.283 nan 8.230 nan 0.000 0.433 123 c N -0.358 117.972 118.600 -0.450 0.000 2.429 123 c HA -0.150 4.418 4.570 -0.004 0.000 0.277 123 c C 3.148 176.606 174.090 -1.053 0.000 1.262 123 c CA 0.738 56.543 56.329 -0.873 0.000 1.733 123 c CB -0.946 40.692 42.510 -1.453 0.000 2.010 123 c HN 0.620 nan 8.230 nan 0.000 0.483 124 A N 0.337 122.638 122.820 -0.866 0.000 1.902 124 A HA 0.022 4.340 4.320 -0.004 0.000 0.217 124 A C 2.351 179.759 177.584 -0.293 0.000 1.181 124 A CA 2.152 53.863 52.037 -0.544 0.000 0.623 124 A CB -0.882 18.069 19.000 -0.082 0.000 0.818 124 A HN 0.584 nan 8.150 nan 0.000 0.443 125 A N -0.209 122.476 122.820 -0.224 0.000 1.898 125 A HA 0.187 4.504 4.320 -0.004 0.000 0.216 125 A C 2.519 180.008 177.584 -0.159 0.000 1.181 125 A CA 2.079 54.030 52.037 -0.143 0.000 0.620 125 A CB -1.033 17.902 19.000 -0.109 0.000 0.819 125 A HN 1.031 nan 8.150 nan 0.000 0.442 126 A N -0.171 122.514 122.820 -0.226 0.000 1.877 126 A HA -0.065 4.252 4.320 -0.004 0.000 0.216 126 A C 2.141 179.609 177.584 -0.194 0.000 1.186 126 A CA 1.645 53.557 52.037 -0.209 0.000 0.620 126 A CB -0.552 18.282 19.000 -0.276 0.000 0.822 126 A HN 0.487 nan 8.150 nan 0.000 0.443 127 I N -0.446 119.970 120.570 -0.257 0.000 2.400 127 I HA -0.134 4.034 4.170 -0.004 0.000 0.248 127 I C 2.660 178.734 176.117 -0.070 0.000 1.109 127 I CA 1.707 62.910 61.300 -0.163 0.000 1.425 127 I CB -0.197 37.707 38.000 -0.160 0.000 1.094 127 I HN 0.534 nan 8.210 nan 0.000 0.425 128 T N -2.401 112.110 114.554 -0.071 0.000 3.057 128 T HA 0.115 4.463 4.350 -0.004 0.000 0.254 128 T C 1.393 176.098 174.700 0.009 0.000 1.094 128 T CA 0.328 62.426 62.100 -0.004 0.000 1.088 128 T CB 0.341 69.225 68.868 0.027 0.000 0.934 128 T HN 0.023 nan 8.240 nan 0.000 0.497 129 M N 0.734 120.333 119.600 -0.003 0.000 2.289 129 M HA 0.394 4.871 4.480 -0.004 0.000 0.335 129 M C 0.447 176.802 176.300 0.092 0.000 0.961 129 M CA 0.015 55.334 55.300 0.033 0.000 1.018 129 M CB 0.066 32.661 32.600 -0.007 0.000 1.678 129 M HN 0.252 nan 8.290 nan 0.000 0.589 130 S N 2.532 118.275 115.700 0.071 0.000 3.628 130 S HA -0.137 4.330 4.470 -0.004 0.000 0.373 130 S C 0.060 174.765 174.600 0.176 0.000 0.968 130 S CA 0.613 58.894 58.200 0.134 0.000 1.215 130 S CB -1.392 61.929 63.200 0.200 0.000 0.912 130 S HN 0.574 nan 8.310 nan 0.000 0.495 131 D N 0.714 121.123 120.400 0.015 0.000 2.339 131 D HA 0.213 4.851 4.640 -0.004 0.000 0.241 131 D C 1.079 177.373 176.300 -0.010 0.000 1.183 131 D CA -0.460 53.505 54.000 -0.058 0.000 0.859 131 D CB 0.422 41.150 40.800 -0.120 0.000 1.067 131 D HN 0.157 nan 8.370 nan 0.000 0.484 132 N N 1.584 120.314 118.700 0.050 0.000 2.188 132 N HA -0.114 4.623 4.740 -0.004 0.000 0.184 132 N C 1.571 177.107 175.510 0.044 0.000 1.018 132 N CA 0.714 53.817 53.050 0.088 0.000 0.858 132 N CB 0.113 38.681 38.487 0.135 0.000 0.989 132 N HN 0.295 nan 8.380 nan 0.000 0.426 133 S N 0.793 116.481 115.700 -0.021 0.000 2.383 133 S HA 0.004 4.471 4.470 -0.004 0.000 0.227 133 S C 2.082 176.608 174.600 -0.124 0.000 1.026 133 S CA 0.887 59.045 58.200 -0.070 0.000 0.981 133 S CB -0.191 62.932 63.200 -0.128 0.000 0.818 133 S HN 0.467 nan 8.310 nan 0.000 0.472 134 A N 1.867 124.601 122.820 -0.143 0.000 1.883 134 A HA 0.038 4.355 4.320 -0.004 0.000 0.217 134 A C 2.381 179.904 177.584 -0.101 0.000 1.186 134 A CA 1.776 53.716 52.037 -0.161 0.000 0.624 134 A CB -1.169 17.737 19.000 -0.157 0.000 0.822 134 A HN 0.518 nan 8.150 nan 0.000 0.444 135 A N 0.105 122.892 122.820 -0.055 0.000 1.902 135 A HA -0.213 4.104 4.320 -0.004 0.000 0.217 135 A C 1.940 179.588 177.584 0.106 0.000 1.181 135 A CA 1.930 53.963 52.037 -0.007 0.000 0.623 135 A CB -0.653 18.371 19.000 0.041 0.000 0.818 135 A HN 0.542 nan 8.150 nan 0.000 0.443 136 N N 0.115 118.912 118.700 0.162 0.000 2.120 136 N HA -0.080 4.658 4.740 -0.004 0.000 0.188 136 N C 1.625 177.291 175.510 0.259 0.000 1.024 136 N CA 1.306 54.547 53.050 0.318 0.000 0.852 136 N CB -0.522 38.147 38.487 0.303 0.000 1.003 136 N HN 0.515 nan 8.380 nan 0.000 0.424 137 L N 0.419 121.686 121.223 0.074 0.000 2.046 137 L HA -0.125 4.213 4.340 -0.004 0.000 0.208 137 L C 2.144 179.047 176.870 0.055 0.000 1.077 137 L CA 0.824 55.684 54.840 0.033 0.000 0.747 137 L CB -0.425 41.572 42.059 -0.104 0.000 0.896 137 L HN 0.131 nan 8.230 nan 0.000 0.432 138 L N -1.110 120.119 121.223 0.011 0.000 2.056 138 L HA -0.227 4.110 4.340 -0.004 0.000 0.207 138 L C 2.520 179.395 176.870 0.008 0.000 1.078 138 L CA 0.587 55.417 54.840 -0.016 0.000 0.749 138 L CB -0.482 41.529 42.059 -0.080 0.000 0.901 138 L HN 0.213 nan 8.230 nan 0.000 0.433 139 L N 0.377 121.617 121.223 0.029 0.000 2.043 139 L HA -0.205 4.133 4.340 -0.004 0.000 0.212 139 L C 2.629 179.497 176.870 -0.003 0.000 1.075 139 L CA 2.078 56.868 54.840 -0.083 0.000 0.752 139 L CB -0.893 40.968 42.059 -0.329 0.000 0.891 139 L HN 0.199 nan 8.230 nan 0.000 0.432 140 A N -1.710 121.251 122.820 0.235 0.000 2.015 140 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 140 A C 2.282 179.950 177.584 0.139 0.000 1.163 140 A CA 1.927 54.144 52.037 0.299 0.000 0.646 140 A CB -1.056 18.121 19.000 0.296 0.000 0.806 140 A HN 0.604 nan 8.150 nan 0.000 0.448 141 T N -2.548 112.053 114.554 0.078 0.000 3.055 141 T HA 0.034 4.381 4.350 -0.004 0.000 0.265 141 T C 1.190 175.901 174.700 0.018 0.000 1.111 141 T CA 1.308 63.434 62.100 0.043 0.000 1.118 141 T CB -0.380 68.502 68.868 0.023 0.000 0.909 141 T HN 0.818 nan 8.240 nan 0.000 0.501 142 V N -2.659 117.253 119.914 -0.002 0.000 3.319 142 V HA 0.747 4.865 4.120 -0.004 0.000 0.317 142 V C 1.390 177.477 176.094 -0.011 0.000 1.411 142 V CA -0.021 62.261 62.300 -0.030 0.000 1.112 142 V CB -0.676 31.098 31.823 -0.082 0.000 1.031 142 V HN 0.677 nan 8.190 nan 0.000 0.448 143 G N -0.891 107.921 108.800 0.019 0.000 2.131 143 G HA2 0.235 4.192 3.960 -0.004 0.000 0.223 143 G HA3 0.235 4.192 3.960 -0.004 0.000 0.223 143 G C 1.189 176.094 174.900 0.009 0.000 0.990 143 G CA 0.133 45.254 45.100 0.035 0.000 0.671 143 G HN 2.346 nan 8.290 nan 0.000 0.521 144 G N -0.913 107.847 108.800 -0.068 0.000 2.741 144 G HA2 0.077 4.035 3.960 -0.004 0.000 0.222 144 G HA3 0.077 4.035 3.960 -0.004 0.000 0.222 144 G C -0.795 173.881 174.900 -0.374 0.000 1.364 144 G CA 0.285 45.198 45.100 -0.311 0.000 0.866 144 G HN 0.623 nan 8.290 nan 0.000 0.555 145 P HA -0.071 nan 4.420 nan 0.000 0.216 145 P C 2.291 179.494 177.300 -0.161 0.000 1.153 145 P CA 3.235 66.118 63.100 -0.361 0.000 0.858 145 P CB -0.172 31.287 31.700 -0.401 0.000 0.789 146 A N -0.310 122.453 122.820 -0.094 0.000 1.902 146 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 146 A C 2.507 180.086 177.584 -0.009 0.000 1.181 146 A CA 2.104 54.123 52.037 -0.031 0.000 0.623 146 A CB -1.883 17.119 19.000 0.003 0.000 0.818 146 A HN 0.285 nan 8.150 nan 0.000 0.443 147 G N -0.357 108.437 108.800 -0.010 0.000 2.418 147 G HA2 -0.138 3.819 3.960 -0.004 0.000 0.217 147 G HA3 -0.138 3.819 3.960 -0.004 0.000 0.217 147 G C 1.474 176.404 174.900 0.051 0.000 1.158 147 G CA 1.203 46.315 45.100 0.020 0.000 0.771 147 G HN 0.458 nan 8.290 nan 0.000 0.545 148 L N 0.960 122.191 121.223 0.013 0.000 2.093 148 L HA 0.046 4.383 4.340 -0.004 0.000 0.208 148 L C 2.909 179.856 176.870 0.127 0.000 1.085 148 L CA 2.325 57.214 54.840 0.082 0.000 0.755 148 L CB -0.871 41.211 42.059 0.038 0.000 0.904 148 L HN 0.176 nan 8.230 nan 0.000 0.435 149 T N -0.242 114.340 114.554 0.048 0.000 2.746 149 T HA -0.138 4.209 4.350 -0.004 0.000 0.267 149 T C 1.923 176.652 174.700 0.049 0.000 1.039 149 T CA 1.226 63.348 62.100 0.037 0.000 1.142 149 T CB -0.489 68.376 68.868 -0.004 0.000 0.866 149 T HN 0.499 nan 8.240 nan 0.000 0.444 150 A N 1.169 124.026 122.820 0.062 0.000 1.908 150 A HA -0.058 4.259 4.320 -0.004 0.000 0.218 150 A C 2.003 179.640 177.584 0.089 0.000 1.181 150 A CA 1.426 53.500 52.037 0.062 0.000 0.627 150 A CB -0.958 18.081 19.000 0.065 0.000 0.818 150 A HN 0.501 nan 8.150 nan 0.000 0.445 151 F N 0.517 120.470 119.950 0.005 0.000 2.134 151 F HA -0.123 4.401 4.527 -0.004 0.000 0.299 151 F C 1.845 177.655 175.800 0.015 0.000 1.097 151 F CA 1.622 59.630 58.000 0.013 0.000 1.264 151 F CB -0.394 38.616 39.000 0.017 0.000 1.001 151 F HN 0.142 nan 8.300 nan 0.000 0.479 152 L N 0.120 121.301 121.223 -0.070 0.000 2.013 152 L HA -0.262 4.075 4.340 -0.004 0.000 0.212 152 L C 2.732 179.498 176.870 -0.174 0.000 1.073 152 L CA 1.245 55.991 54.840 -0.157 0.000 0.753 152 L CB -0.648 41.408 42.059 -0.005 0.000 0.890 152 L HN 0.038 nan 8.230 nan 0.000 0.432 153 R N -0.237 120.204 120.500 -0.099 0.000 2.096 153 R HA -0.197 4.141 4.340 -0.004 0.000 0.235 153 R C 2.069 178.301 176.300 -0.114 0.000 1.127 153 R CA 1.247 57.297 56.100 -0.082 0.000 0.968 153 R CB -0.769 29.507 30.300 -0.039 0.000 0.861 153 R HN 0.527 nan 8.270 nan 0.000 0.440 154 Q N 1.148 120.860 119.800 -0.147 0.000 2.226 154 Q HA -0.101 4.237 4.340 -0.004 0.000 0.204 154 Q C 1.696 177.573 176.000 -0.205 0.000 0.975 154 Q CA 1.342 57.059 55.803 -0.143 0.000 0.866 154 Q CB -0.002 28.672 28.738 -0.106 0.000 0.915 154 Q HN 0.539 nan 8.270 nan 0.000 0.440 155 I N -4.660 115.713 120.570 -0.328 0.000 3.904 155 I HA 0.445 4.612 4.170 -0.004 0.000 0.333 155 I C 0.848 176.868 176.117 -0.162 0.000 1.361 155 I CA 0.496 61.629 61.300 -0.277 0.000 1.116 155 I CB 0.304 38.048 38.000 -0.426 0.000 1.028 155 I HN 0.196 nan 8.210 nan 0.000 0.398 156 G N 1.689 110.412 108.800 -0.128 0.000 2.132 156 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.234 156 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.234 156 G C -0.238 174.624 174.900 -0.063 0.000 0.989 156 G CA 0.313 45.367 45.100 -0.077 0.000 0.676 156 G HN 0.591 nan 8.290 nan 0.000 0.522 157 D N 0.501 120.855 120.400 -0.077 0.000 2.428 157 D HA 0.339 4.976 4.640 -0.004 0.000 0.221 157 D C 0.899 177.176 176.300 -0.038 0.000 1.123 157 D CA -0.633 53.340 54.000 -0.046 0.000 0.869 157 D CB 0.042 40.819 40.800 -0.038 0.000 1.032 157 D HN 0.126 nan 8.370 nan 0.000 0.506 158 N N 2.779 121.463 118.700 -0.027 0.000 2.268 158 N HA 0.033 4.770 4.740 -0.004 0.000 0.204 158 N C 0.929 176.429 175.510 -0.017 0.000 1.124 158 N CA 0.062 53.098 53.050 -0.023 0.000 0.838 158 N CB 1.462 39.935 38.487 -0.022 0.000 0.994 158 N HN 0.266 nan 8.380 nan 0.000 0.489 159 V N -0.269 119.638 119.914 -0.012 0.000 2.948 159 V HA 0.058 4.175 4.120 -0.004 0.000 0.234 159 V C 0.798 176.887 176.094 -0.008 0.000 1.205 159 V CA 0.640 62.934 62.300 -0.010 0.000 1.234 159 V CB -0.123 31.699 31.823 -0.002 0.000 1.020 159 V HN 0.052 nan 8.190 nan 0.000 0.491 160 T N 4.228 118.784 114.554 0.002 0.000 2.940 160 T HA 0.352 4.700 4.350 -0.004 0.000 0.309 160 T C -0.062 174.637 174.700 -0.003 0.000 1.056 160 T CA 0.274 62.379 62.100 0.008 0.000 1.137 160 T CB 0.030 68.919 68.868 0.035 0.000 0.976 160 T HN 0.619 nan 8.240 nan 0.000 0.547 161 R N 1.454 121.944 120.500 -0.017 0.000 2.626 161 R HA 0.709 5.046 4.340 -0.004 0.000 0.274 161 R C -2.026 174.236 176.300 -0.064 0.000 1.031 161 R CA -1.110 54.970 56.100 -0.032 0.000 0.898 161 R CB 1.025 31.302 30.300 -0.038 0.000 1.222 161 R HN 0.420 nan 8.270 nan 0.000 0.455 162 L N 1.938 123.109 121.223 -0.087 0.000 2.341 162 L HA 0.445 4.782 4.340 -0.004 0.000 0.278 162 L C -0.381 176.390 176.870 -0.166 0.000 1.005 162 L CA 0.052 54.788 54.840 -0.174 0.000 0.818 162 L CB 1.874 43.782 42.059 -0.252 0.000 1.259 162 L HN 0.834 nan 8.230 nan 0.000 0.418 163 D N 2.861 123.157 120.400 -0.173 0.000 2.461 163 D HA 0.190 4.827 4.640 -0.004 0.000 0.266 163 D C 0.273 176.505 176.300 -0.112 0.000 1.085 163 D CA 0.226 54.157 54.000 -0.117 0.000 0.887 163 D CB 1.058 41.813 40.800 -0.074 0.000 1.309 163 D HN 0.427 nan 8.370 nan 0.000 0.498 164 R N -0.475 119.933 120.500 -0.154 0.000 2.930 164 R HA 0.448 4.786 4.340 -0.004 0.000 0.257 164 R C -1.071 175.128 176.300 -0.168 0.000 1.107 164 R CA -0.791 55.282 56.100 -0.045 0.000 0.999 164 R CB 1.603 31.907 30.300 0.006 0.000 1.209 164 R HN -0.143 nan 8.270 nan 0.000 0.486 165 W N 0.421 121.664 121.300 -0.095 0.000 2.367 165 W HA 0.297 4.954 4.660 -0.005 0.000 0.369 165 W C 0.330 176.814 176.519 -0.058 0.000 1.276 165 W CA -0.419 56.882 57.345 -0.074 0.000 1.415 165 W CB 0.405 29.847 29.460 -0.030 0.000 1.306 165 W HN 0.142 nan 8.180 nan 0.000 0.669 166 E N 0.608 120.957 120.200 0.248 0.000 2.360 166 E HA 0.035 4.382 4.350 -0.004 0.000 0.269 166 E C 1.003 177.693 176.600 0.150 0.000 1.022 166 E CA 0.399 56.904 56.400 0.176 0.000 0.887 166 E CB 1.039 30.858 29.700 0.199 0.000 0.990 166 E HN 0.531 nan 8.360 nan 0.000 0.426 167 T N -0.789 113.827 114.554 0.104 0.000 3.069 167 T HA 0.075 4.422 4.350 -0.004 0.000 0.252 167 T C 0.942 175.679 174.700 0.062 0.000 1.053 167 T CA -0.080 62.073 62.100 0.087 0.000 0.964 167 T CB 0.140 69.054 68.868 0.076 0.000 1.005 167 T HN 0.164 nan 8.240 nan 0.000 0.532 168 E N 1.893 122.130 120.200 0.061 0.000 2.265 168 E HA 0.005 4.352 4.350 -0.004 0.000 0.196 168 E C 1.804 178.413 176.600 0.015 0.000 0.996 168 E CA 0.875 57.298 56.400 0.039 0.000 0.832 168 E CB -0.659 29.070 29.700 0.048 0.000 0.756 168 E HN 0.717 nan 8.360 nan 0.000 0.491 169 L N -0.799 120.421 121.223 -0.005 0.000 2.456 169 L HA 0.013 4.350 4.340 -0.004 0.000 0.224 169 L C 0.968 177.818 176.870 -0.034 0.000 1.148 169 L CA 1.363 56.165 54.840 -0.064 0.000 0.825 169 L CB -0.301 41.647 42.059 -0.184 0.000 0.937 169 L HN -0.027 nan 8.230 nan 0.000 0.450 170 N N 0.483 119.187 118.700 0.006 0.000 2.322 170 N HA -0.073 4.665 4.740 -0.004 0.000 0.194 170 N C 1.313 176.834 175.510 0.018 0.000 1.126 170 N CA 0.405 53.469 53.050 0.024 0.000 0.845 170 N CB 0.197 38.712 38.487 0.046 0.000 0.976 170 N HN 0.652 nan 8.380 nan 0.000 0.475 171 E N 1.413 121.617 120.200 0.007 0.000 2.153 171 E HA -0.073 4.275 4.350 -0.004 0.000 0.194 171 E C 0.335 176.937 176.600 0.003 0.000 0.988 171 E CA 0.619 57.022 56.400 0.006 0.000 0.811 171 E CB 0.004 29.704 29.700 0.001 0.000 0.746 171 E HN 0.256 nan 8.360 nan 0.000 0.466 172 A N 0.251 123.069 122.820 -0.003 0.000 2.687 172 A HA -0.198 4.119 4.320 -0.004 0.000 0.299 172 A C 0.133 177.709 177.584 -0.013 0.000 1.497 172 A CA 0.487 52.521 52.037 -0.006 0.000 0.751 172 A CB -2.447 16.562 19.000 0.016 0.000 1.048 172 A HN 0.327 nan 8.150 nan 0.000 0.464 173 L N -0.089 121.122 121.223 -0.020 0.000 2.490 173 L HA 0.231 4.568 4.340 -0.004 0.000 0.274 173 L C -1.664 175.185 176.870 -0.035 0.000 1.201 173 L CA -1.625 53.202 54.840 -0.023 0.000 0.869 173 L CB 0.134 42.180 42.059 -0.022 0.000 1.123 173 L HN 0.186 nan 8.230 nan 0.000 0.484 174 P HA -0.008 nan 4.420 nan 0.000 0.262 174 P C 0.827 178.094 177.300 -0.054 0.000 1.182 174 P CA 0.818 63.891 63.100 -0.046 0.000 0.761 174 P CB 0.677 32.356 31.700 -0.034 0.000 0.795 175 G N 2.147 110.902 108.800 -0.075 0.000 2.220 175 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.269 175 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.269 175 G C 0.243 175.100 174.900 -0.071 0.000 0.977 175 G CA 0.228 45.282 45.100 -0.076 0.000 0.634 175 G HN 0.658 nan 8.290 nan 0.000 0.539 176 D N 0.621 120.982 120.400 -0.064 0.000 2.348 176 D HA 0.620 5.258 4.640 -0.004 0.000 0.253 176 D C 1.292 177.552 176.300 -0.067 0.000 1.161 176 D CA 0.488 54.454 54.000 -0.056 0.000 0.876 176 D CB 0.909 41.682 40.800 -0.045 0.000 1.160 176 D HN 0.442 nan 8.370 nan 0.000 0.459 177 A N 5.098 127.881 122.820 -0.062 0.000 2.208 177 A HA 0.035 4.353 4.320 -0.004 0.000 0.209 177 A C 1.198 178.745 177.584 -0.062 0.000 1.161 177 A CA 0.103 52.100 52.037 -0.066 0.000 0.782 177 A CB -0.048 18.918 19.000 -0.057 0.000 0.816 177 A HN 0.545 nan 8.150 nan 0.000 0.477 178 R N 1.140 121.606 120.500 -0.057 0.000 2.623 178 R HA 0.150 4.487 4.340 -0.004 0.000 0.271 178 R C -0.470 175.784 176.300 -0.075 0.000 1.043 178 R CA 0.404 56.468 56.100 -0.060 0.000 1.083 178 R CB 0.083 30.352 30.300 -0.051 0.000 0.974 178 R HN 0.370 nan 8.270 nan 0.000 0.436 179 D N 0.042 120.388 120.400 -0.092 0.000 2.870 179 D HA -0.149 4.488 4.640 -0.004 0.000 0.228 179 D C -0.168 176.078 176.300 -0.091 0.000 1.147 179 D CA 1.703 55.634 54.000 -0.115 0.000 0.757 179 D CB -1.223 39.499 40.800 -0.131 0.000 1.091 179 D HN 0.732 nan 8.370 nan 0.000 0.429 180 T N -3.788 110.719 114.554 -0.080 0.000 2.942 180 T HA 0.709 5.056 4.350 -0.004 0.000 0.289 180 T C 0.109 174.770 174.700 -0.064 0.000 1.044 180 T CA -0.447 61.602 62.100 -0.086 0.000 1.023 180 T CB 3.380 72.193 68.868 -0.090 0.000 1.123 180 T HN 0.017 nan 8.240 nan 0.000 0.512 181 T N 0.010 114.514 114.554 -0.084 0.000 2.742 181 T HA 0.779 5.127 4.350 -0.004 0.000 0.282 181 T C -0.750 173.955 174.700 0.008 0.000 1.025 181 T CA -0.294 61.789 62.100 -0.028 0.000 1.020 181 T CB 1.488 70.360 68.868 0.008 0.000 1.317 181 T HN 1.198 nan 8.240 nan 0.000 0.538 182 T N -0.183 114.413 114.554 0.069 0.000 2.924 182 T HA 0.588 4.935 4.350 -0.004 0.000 0.291 182 T C -2.215 172.592 174.700 0.180 0.000 1.045 182 T CA -1.816 60.371 62.100 0.145 0.000 1.015 182 T CB 1.434 70.362 68.868 0.100 0.000 1.103 182 T HN 0.268 nan 8.240 nan 0.000 0.496 183 P HA -0.059 nan 4.420 nan 0.000 0.216 183 P C 1.653 179.026 177.300 0.121 0.000 1.153 183 P CA 1.685 64.894 63.100 0.182 0.000 0.858 183 P CB -0.240 31.526 31.700 0.109 0.000 0.789 184 A N -0.015 122.860 122.820 0.093 0.000 1.902 184 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 184 A C 2.382 180.002 177.584 0.060 0.000 1.181 184 A CA 2.386 54.460 52.037 0.063 0.000 0.623 184 A CB -1.604 17.423 19.000 0.045 0.000 0.818 184 A HN 0.348 nan 8.150 nan 0.000 0.443 185 S N -0.989 114.751 115.700 0.067 0.000 2.371 185 S HA -0.167 4.300 4.470 -0.004 0.000 0.224 185 S C 1.945 176.588 174.600 0.073 0.000 1.029 185 S CA 1.726 59.959 58.200 0.055 0.000 0.978 185 S CB -0.486 62.740 63.200 0.044 0.000 0.833 185 S HN 0.394 nan 8.310 nan 0.000 0.466 186 M N 2.995 122.662 119.600 0.111 0.000 2.117 186 M HA 0.195 4.672 4.480 -0.004 0.000 0.262 186 M C 2.196 178.557 176.300 0.103 0.000 1.065 186 M CA 1.406 56.788 55.300 0.135 0.000 1.114 186 M CB -1.278 31.460 32.600 0.231 0.000 1.361 186 M HN 0.394 nan 8.290 nan 0.000 0.408 187 A N -0.168 122.705 122.820 0.088 0.000 1.883 187 A HA -0.000 4.317 4.320 -0.004 0.000 0.217 187 A C 2.403 180.017 177.584 0.050 0.000 1.186 187 A CA 2.356 54.430 52.037 0.061 0.000 0.624 187 A CB -1.549 17.480 19.000 0.048 0.000 0.822 187 A HN 0.655 nan 8.150 nan 0.000 0.444 188 A N -1.305 121.541 122.820 0.043 0.000 1.902 188 A HA -0.092 4.225 4.320 -0.004 0.000 0.217 188 A C 2.312 179.913 177.584 0.029 0.000 1.181 188 A CA 2.337 54.391 52.037 0.028 0.000 0.623 188 A CB -1.265 17.747 19.000 0.020 0.000 0.818 188 A HN 0.435 nan 8.150 nan 0.000 0.443 189 T N -0.052 114.526 114.554 0.039 0.000 2.746 189 T HA -0.119 4.229 4.350 -0.004 0.000 0.267 189 T C 1.835 176.572 174.700 0.062 0.000 1.039 189 T CA 1.499 63.624 62.100 0.042 0.000 1.142 189 T CB -0.345 68.555 68.868 0.054 0.000 0.866 189 T HN 0.326 nan 8.240 nan 0.000 0.444 190 L N 1.419 122.686 121.223 0.073 0.000 2.046 190 L HA 0.012 4.350 4.340 -0.004 0.000 0.208 190 L C 2.486 179.393 176.870 0.062 0.000 1.077 190 L CA 1.786 56.673 54.840 0.078 0.000 0.747 190 L CB -0.531 41.575 42.059 0.079 0.000 0.896 190 L HN 0.080 nan 8.230 nan 0.000 0.432 191 R N -0.405 120.123 120.500 0.046 0.000 2.083 191 R HA -0.200 4.138 4.340 -0.004 0.000 0.237 191 R C 2.307 178.625 176.300 0.030 0.000 1.137 191 R CA 1.864 57.983 56.100 0.033 0.000 0.951 191 R CB -0.154 30.159 30.300 0.022 0.000 0.851 191 R HN 0.359 nan 8.270 nan 0.000 0.434 192 K N 0.237 120.654 120.400 0.029 0.000 2.063 192 K HA -0.141 4.176 4.320 -0.004 0.000 0.208 192 K C 2.138 178.764 176.600 0.044 0.000 1.048 192 K CA 1.642 57.942 56.287 0.023 0.000 0.928 192 K CB -0.169 32.333 32.500 0.003 0.000 0.713 192 K HN 0.219 nan 8.250 nan 0.000 0.442 193 L N 0.637 121.902 121.223 0.070 0.000 2.056 193 L HA -0.168 4.169 4.340 -0.004 0.000 0.207 193 L C 2.265 179.182 176.870 0.079 0.000 1.078 193 L CA 1.057 55.960 54.840 0.104 0.000 0.749 193 L CB -0.299 41.847 42.059 0.144 0.000 0.901 193 L HN 0.172 nan 8.230 nan 0.000 0.433 194 L N -1.017 120.243 121.223 0.062 0.000 2.240 194 L HA -0.071 4.266 4.340 -0.004 0.000 0.211 194 L C 2.182 179.068 176.870 0.027 0.000 1.106 194 L CA 1.552 56.419 54.840 0.045 0.000 0.793 194 L CB -0.296 41.790 42.059 0.045 0.000 0.927 194 L HN 0.449 nan 8.230 nan 0.000 0.446 195 T N -6.582 107.987 114.554 0.024 0.000 3.009 195 T HA 0.021 4.369 4.350 -0.004 0.000 0.267 195 T C 1.498 176.204 174.700 0.010 0.000 0.942 195 T CA 0.394 62.501 62.100 0.011 0.000 0.883 195 T CB 0.060 68.930 68.868 0.004 0.000 1.192 195 T HN 0.167 nan 8.240 nan 0.000 0.524 196 S N 1.202 116.911 115.700 0.016 0.000 2.593 196 S HA 0.144 4.612 4.470 -0.004 0.000 0.217 196 S C 0.998 175.605 174.600 0.012 0.000 0.966 196 S CA 0.280 58.486 58.200 0.011 0.000 0.914 196 S CB -0.536 62.669 63.200 0.009 0.000 0.776 196 S HN 0.600 nan 8.310 nan 0.000 0.523 197 Q N -0.546 119.264 119.800 0.017 0.000 2.465 197 Q HA -0.208 4.129 4.340 -0.004 0.000 0.248 197 Q C 1.092 177.107 176.000 0.025 0.000 0.819 197 Q CA 0.933 56.747 55.803 0.017 0.000 1.219 197 Q CB -1.618 27.126 28.738 0.010 0.000 1.472 197 Q HN 0.606 nan 8.270 nan 0.000 0.630 198 R N 0.148 120.668 120.500 0.033 0.000 2.075 198 R HA 0.033 4.370 4.340 -0.004 0.000 0.232 198 R C 0.823 177.166 176.300 0.073 0.000 1.126 198 R CA 0.943 57.073 56.100 0.049 0.000 0.963 198 R CB 0.054 30.383 30.300 0.049 0.000 0.858 198 R HN 0.223 nan 8.270 nan 0.000 0.435 199 L N 1.225 122.492 121.223 0.074 0.000 2.379 199 L HA 0.168 4.505 4.340 -0.004 0.000 0.269 199 L C 0.754 177.645 176.870 0.036 0.000 1.084 199 L CA -0.708 54.172 54.840 0.066 0.000 0.802 199 L CB 1.439 43.541 42.059 0.072 0.000 1.175 199 L HN 0.179 nan 8.230 nan 0.000 0.448 200 S N 1.223 116.938 115.700 0.025 0.000 2.587 200 S HA 0.136 4.603 4.470 -0.004 0.000 0.260 200 S C 1.155 175.754 174.600 -0.001 0.000 1.353 200 S CA -0.033 58.173 58.200 0.010 0.000 0.995 200 S CB 1.163 64.367 63.200 0.006 0.000 0.912 200 S HN 0.716 nan 8.310 nan 0.000 0.568 201 A N 1.429 124.245 122.820 -0.006 0.000 1.908 201 A HA -0.114 4.203 4.320 -0.004 0.000 0.218 201 A C 2.342 179.909 177.584 -0.029 0.000 1.181 201 A CA 1.713 53.741 52.037 -0.014 0.000 0.627 201 A CB -0.872 18.120 19.000 -0.013 0.000 0.818 201 A HN 0.936 nan 8.150 nan 0.000 0.445 202 R N -0.498 119.982 120.500 -0.034 0.000 2.092 202 R HA -0.068 4.269 4.340 -0.004 0.000 0.231 202 R C 2.309 178.560 176.300 -0.081 0.000 1.119 202 R CA 1.542 57.609 56.100 -0.055 0.000 0.970 202 R CB -0.224 30.047 30.300 -0.048 0.000 0.864 202 R HN 0.495 nan 8.270 nan 0.000 0.440 203 S N 0.685 116.350 115.700 -0.058 0.000 2.368 203 S HA -0.144 4.323 4.470 -0.004 0.000 0.224 203 S C 1.758 176.316 174.600 -0.070 0.000 1.029 203 S CA 1.081 59.240 58.200 -0.068 0.000 0.988 203 S CB -0.095 63.095 63.200 -0.016 0.000 0.838 203 S HN 0.427 nan 8.310 nan 0.000 0.462 204 Q N 0.604 120.383 119.800 -0.036 0.000 2.096 204 Q HA -0.083 4.255 4.340 -0.004 0.000 0.204 204 Q C 2.420 178.387 176.000 -0.055 0.000 0.982 204 Q CA 1.115 56.904 55.803 -0.023 0.000 0.850 204 Q CB -0.162 28.572 28.738 -0.006 0.000 0.901 204 Q HN 0.431 nan 8.270 nan 0.000 0.422 205 R N 0.197 120.651 120.500 -0.077 0.000 2.092 205 R HA -0.174 4.163 4.340 -0.004 0.000 0.231 205 R C 2.300 178.490 176.300 -0.183 0.000 1.119 205 R CA 1.407 57.450 56.100 -0.095 0.000 0.970 205 R CB -0.153 30.098 30.300 -0.082 0.000 0.864 205 R HN 0.206 nan 8.270 nan 0.000 0.440 206 Q N 1.129 120.758 119.800 -0.285 0.000 2.079 206 Q HA -0.144 4.193 4.340 -0.004 0.000 0.200 206 Q C 1.933 177.530 176.000 -0.671 0.000 0.974 206 Q CA 1.306 56.757 55.803 -0.586 0.000 0.840 206 Q CB -0.294 28.035 28.738 -0.682 0.000 0.898 206 Q HN 0.201 nan 8.270 nan 0.000 0.430 207 L N -0.141 120.889 121.223 -0.321 0.000 2.017 207 L HA -0.103 4.234 4.340 -0.004 0.000 0.208 207 L C 2.098 178.995 176.870 0.046 0.000 1.073 207 L CA 1.666 56.498 54.840 -0.012 0.000 0.745 207 L CB -0.959 41.156 42.059 0.093 0.000 0.894 207 L HN 0.480 nan 8.230 nan 0.000 0.432 208 L N -0.558 120.662 121.223 -0.004 0.000 2.012 208 L HA -0.248 4.090 4.340 -0.004 0.000 0.210 208 L C 2.535 179.433 176.870 0.045 0.000 1.073 208 L CA 2.160 57.031 54.840 0.052 0.000 0.748 208 L CB -0.953 41.131 42.059 0.042 0.000 0.891 208 L HN 0.478 nan 8.230 nan 0.000 0.431 209 Q N -1.142 118.621 119.800 -0.061 0.000 2.124 209 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 209 Q C 1.965 177.987 176.000 0.036 0.000 0.977 209 Q CA 2.006 57.771 55.803 -0.063 0.000 0.850 209 Q CB -0.495 28.139 28.738 -0.173 0.000 0.901 209 Q HN 0.602 nan 8.270 nan 0.000 0.429 210 W N 0.018 121.325 121.300 0.013 0.000 2.338 210 W HA -0.136 4.526 4.660 0.003 0.000 0.304 210 W C 2.033 178.556 176.519 0.005 0.000 1.212 210 W CA 0.995 58.342 57.345 0.003 0.000 1.264 210 W CB -0.888 28.569 29.460 -0.006 0.000 1.142 210 W HN 0.329 nan 8.180 nan 0.000 0.512 211 M N -0.541 119.204 119.600 0.241 0.000 2.175 211 M HA -0.176 4.301 4.480 -0.004 0.000 0.264 211 M C 1.932 178.291 176.300 0.099 0.000 1.063 211 M CA 1.192 56.583 55.300 0.152 0.000 1.119 211 M CB -0.965 31.723 32.600 0.147 0.000 1.377 211 M HN -0.293 nan 8.290 nan 0.000 0.415 212 V N 0.323 120.283 119.914 0.077 0.000 2.392 212 V HA -0.262 3.855 4.120 -0.004 0.000 0.249 212 V C 1.236 177.329 176.094 -0.002 0.000 1.059 212 V CA 1.744 64.040 62.300 -0.007 0.000 1.051 212 V CB -0.593 31.212 31.823 -0.031 0.000 0.658 212 V HN 0.389 nan 8.190 nan 0.000 0.455 213 D N -0.430 120.003 120.400 0.055 0.000 2.319 213 D HA 0.048 4.685 4.640 -0.004 0.000 0.230 213 D C 0.509 176.842 176.300 0.056 0.000 1.094 213 D CA 0.059 54.094 54.000 0.057 0.000 0.856 213 D CB -0.325 40.536 40.800 0.102 0.000 0.915 213 D HN 0.457 nan 8.370 nan 0.000 0.517 214 D N 0.700 121.130 120.400 0.050 0.000 2.520 214 D HA -0.083 4.555 4.640 -0.004 0.000 0.243 214 D C 1.248 177.563 176.300 0.026 0.000 1.160 214 D CA 0.244 54.267 54.000 0.038 0.000 0.877 214 D CB 0.700 41.520 40.800 0.033 0.000 1.150 214 D HN -0.198 nan 8.370 nan 0.000 0.494 215 R N 3.133 123.651 120.500 0.030 0.000 2.254 215 R HA 0.045 4.382 4.340 -0.004 0.000 0.195 215 R C 1.678 177.995 176.300 0.028 0.000 0.957 215 R CA 0.191 56.307 56.100 0.027 0.000 1.024 215 R CB -0.287 30.033 30.300 0.032 0.000 0.952 215 R HN 0.384 nan 8.270 nan 0.000 0.484 216 V N 0.493 120.426 119.914 0.033 0.000 2.323 216 V HA -0.071 4.047 4.120 -0.004 0.000 0.244 216 V C 2.033 178.137 176.094 0.016 0.000 1.041 216 V CA 2.135 64.455 62.300 0.032 0.000 1.025 216 V CB -0.273 31.574 31.823 0.039 0.000 0.656 216 V HN 0.303 nan 8.190 nan 0.000 0.451 217 A N -0.919 121.908 122.820 0.012 0.000 2.312 217 A HA 0.424 4.741 4.320 -0.004 0.000 0.215 217 A C 2.072 179.656 177.584 -0.000 0.000 1.256 217 A CA 0.853 52.892 52.037 0.004 0.000 0.966 217 A CB -0.279 18.722 19.000 0.002 0.000 1.053 217 A HN 0.417 nan 8.150 nan 0.000 0.510 218 G N 1.601 110.401 108.800 0.000 0.000 2.480 218 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.216 218 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.216 218 G C -0.298 174.592 174.900 -0.017 0.000 1.200 218 G CA 1.578 46.671 45.100 -0.011 0.000 0.782 218 G HN 0.455 nan 8.290 nan 0.000 0.554 219 P HA -0.034 nan 4.420 nan 0.000 0.217 219 P C 2.000 179.293 177.300 -0.013 0.000 1.150 219 P CA 0.420 63.512 63.100 -0.013 0.000 0.832 219 P CB -0.068 31.628 31.700 -0.007 0.000 0.787 220 L N -0.549 120.668 121.223 -0.010 0.000 2.017 220 L HA -0.142 4.195 4.340 -0.004 0.000 0.208 220 L C 2.160 179.020 176.870 -0.017 0.000 1.073 220 L CA 1.821 56.654 54.840 -0.012 0.000 0.745 220 L CB -1.220 40.833 42.059 -0.010 0.000 0.894 220 L HN -0.136 nan 8.230 nan 0.000 0.432 221 I N -0.710 119.850 120.570 -0.017 0.000 2.226 221 I HA -0.308 3.859 4.170 -0.004 0.000 0.245 221 I C 2.625 178.727 176.117 -0.025 0.000 1.100 221 I CA 1.308 62.595 61.300 -0.021 0.000 1.374 221 I CB -0.358 37.634 38.000 -0.013 0.000 1.057 221 I HN 0.247 nan 8.210 nan 0.000 0.413 222 R N 0.591 121.078 120.500 -0.022 0.000 2.127 222 R HA -0.154 4.184 4.340 -0.004 0.000 0.238 222 R C 2.490 178.778 176.300 -0.020 0.000 1.134 222 R CA 1.722 57.810 56.100 -0.020 0.000 0.975 222 R CB -0.486 29.799 30.300 -0.025 0.000 0.865 222 R HN 0.484 nan 8.270 nan 0.000 0.447 223 S N 0.366 116.054 115.700 -0.021 0.000 2.442 223 S HA -0.077 4.390 4.470 -0.004 0.000 0.236 223 S C 1.821 176.405 174.600 -0.028 0.000 1.007 223 S CA 1.168 59.355 58.200 -0.021 0.000 0.965 223 S CB -0.085 63.104 63.200 -0.017 0.000 0.773 223 S HN 0.264 nan 8.310 nan 0.000 0.504 224 V N -2.127 117.764 119.914 -0.038 0.000 3.477 224 V HA 0.517 4.634 4.120 -0.004 0.000 0.297 224 V C 0.320 176.365 176.094 -0.082 0.000 1.433 224 V CA -0.575 61.693 62.300 -0.054 0.000 1.052 224 V CB -0.575 31.216 31.823 -0.053 0.000 0.895 224 V HN 0.350 nan 8.190 nan 0.000 0.438 225 L N 2.123 123.302 121.223 -0.074 0.000 2.350 225 L HA 0.497 4.834 4.340 -0.004 0.000 0.275 225 L C -1.941 174.881 176.870 -0.081 0.000 1.099 225 L CA -1.641 53.130 54.840 -0.115 0.000 0.808 225 L CB 1.130 43.162 42.059 -0.045 0.000 1.149 225 L HN 0.123 nan 8.230 nan 0.000 0.442 226 P HA 0.052 nan 4.420 nan 0.000 0.268 226 P C -0.655 176.736 177.300 0.152 0.000 1.208 226 P CA -0.388 62.706 63.100 -0.009 0.000 0.777 226 P CB 0.470 32.147 31.700 -0.038 0.000 0.875 227 A N 1.960 124.849 122.820 0.114 0.000 2.561 227 A HA 0.372 4.689 4.320 -0.004 0.000 0.234 227 A C 1.543 179.227 177.584 0.166 0.000 1.055 227 A CA 0.894 52.996 52.037 0.108 0.000 0.756 227 A CB -1.360 17.674 19.000 0.056 0.000 0.986 227 A HN 0.934 nan 8.150 nan 0.000 0.505 228 G N 0.378 109.233 108.800 0.092 0.000 2.194 228 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.236 228 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.236 228 G C -0.164 174.670 174.900 -0.110 0.000 0.987 228 G CA 0.242 45.328 45.100 -0.024 0.000 0.635 228 G HN 0.818 nan 8.290 nan 0.000 0.520 229 W N 0.631 121.895 121.300 -0.059 0.000 2.361 229 W HA 0.717 5.374 4.660 -0.004 0.000 0.309 229 W C 0.337 176.865 176.519 0.016 0.000 1.122 229 W CA -1.304 56.006 57.345 -0.058 0.000 1.208 229 W CB 0.534 29.925 29.460 -0.116 0.000 1.246 229 W HN 0.117 nan 8.180 nan 0.000 0.490 230 F N 5.520 125.505 119.950 0.058 0.000 2.443 230 F HA 0.476 4.999 4.527 -0.007 0.000 0.353 230 F C -0.470 175.384 175.800 0.091 0.000 1.101 230 F CA -0.731 57.296 58.000 0.046 0.000 1.226 230 F CB 0.288 39.288 39.000 -0.001 0.000 1.140 230 F HN 0.174 nan 8.300 nan 0.000 0.557 231 I N 4.900 125.396 120.570 -0.123 0.000 2.686 231 I HA 0.752 4.919 4.170 -0.004 0.000 0.295 231 I C -1.579 174.434 176.117 -0.174 0.000 1.114 231 I CA -0.499 60.820 61.300 0.033 0.000 1.038 231 I CB 1.769 39.787 38.000 0.030 0.000 1.238 231 I HN 0.751 nan 8.210 nan 0.000 0.420 232 A N 6.050 128.940 122.820 0.116 0.000 2.475 232 A HA 0.884 5.201 4.320 -0.004 0.000 0.301 232 A C -1.741 175.914 177.584 0.118 0.000 1.059 232 A CA -0.322 51.774 52.037 0.098 0.000 0.710 232 A CB 1.392 20.527 19.000 0.225 0.000 1.288 232 A HN 0.808 nan 8.150 nan 0.000 0.408 233 D N 0.251 120.699 120.400 0.079 0.000 2.653 233 D HA 0.552 5.189 4.640 -0.004 0.000 0.258 233 D C -1.348 174.983 176.300 0.051 0.000 1.252 233 D CA -0.582 53.455 54.000 0.062 0.000 0.777 233 D CB 1.692 42.516 40.800 0.039 0.000 1.339 233 D HN 0.372 nan 8.370 nan 0.000 0.422 234 K N 0.420 120.842 120.400 0.036 0.000 2.513 234 K HA 0.480 4.797 4.320 -0.004 0.000 0.251 234 K C -1.107 175.501 176.600 0.014 0.000 0.939 234 K CA -0.271 56.031 56.287 0.025 0.000 0.793 234 K CB 1.882 34.397 32.500 0.024 0.000 1.241 234 K HN 0.627 nan 8.250 nan 0.000 0.431 235 T N -0.240 114.324 114.554 0.016 0.000 2.950 235 T HA 0.911 5.258 4.350 -0.004 0.000 0.288 235 T C 0.132 174.857 174.700 0.041 0.000 1.035 235 T CA -0.717 61.391 62.100 0.014 0.000 1.028 235 T CB 1.752 70.623 68.868 0.005 0.000 1.109 235 T HN 0.597 nan 8.240 nan 0.000 0.514 236 G N -0.769 108.066 108.800 0.058 0.000 2.690 236 G HA2 0.785 4.742 3.960 -0.004 0.000 0.291 236 G HA3 0.785 4.742 3.960 -0.004 0.000 0.291 236 G C -1.610 173.337 174.900 0.079 0.000 1.403 236 G CA -0.627 44.525 45.100 0.086 0.000 0.864 236 G HN 1.164 nan 8.290 nan 0.000 0.480 237 A N -0.961 121.900 122.820 0.069 0.000 2.572 237 A HA 1.021 5.339 4.320 -0.004 0.000 0.295 237 A C -0.046 177.574 177.584 0.060 0.000 1.072 237 A CA 0.026 52.098 52.037 0.058 0.000 0.691 237 A CB 1.903 20.916 19.000 0.022 0.000 1.291 237 A HN 2.162 nan 8.150 nan 0.000 0.404 241 R N 0.229 120.745 120.500 0.027 0.000 3.641 241 R HA -0.246 4.091 4.340 -0.004 0.000 0.286 241 R C 0.864 177.188 176.300 0.041 0.000 1.153 241 R CA 1.250 57.367 56.100 0.028 0.000 0.775 241 R CB -1.881 28.432 30.300 0.023 0.000 1.215 241 R HN 1.028 nan 8.270 nan 0.000 0.474 242 G N -1.998 106.828 108.800 0.043 0.000 2.179 242 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.260 242 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.260 242 G C 0.335 175.279 174.900 0.074 0.000 0.977 242 G CA 0.221 45.352 45.100 0.052 0.000 0.641 242 G HN 0.938 nan 8.290 nan 0.000 0.533 243 A N 0.090 122.959 122.820 0.083 0.000 2.540 243 A HA 0.620 4.938 4.320 -0.004 0.000 0.239 243 A C 0.822 178.477 177.584 0.118 0.000 1.061 243 A CA 0.855 52.964 52.037 0.120 0.000 0.758 243 A CB 0.363 19.430 19.000 0.111 0.000 0.991 243 A HN 0.662 nan 8.150 nan 0.000 0.502 244 R N 0.801 121.392 120.500 0.152 0.000 2.594 244 R HA 0.603 4.941 4.340 -0.004 0.000 0.265 244 R C -0.611 175.776 176.300 0.146 0.000 1.070 244 R CA 0.271 56.441 56.100 0.117 0.000 0.909 244 R CB 2.170 32.512 30.300 0.070 0.000 1.243 244 R HN 1.295 nan 8.270 nan 0.000 0.455 245 G N 1.942 110.798 108.800 0.093 0.000 2.677 245 G HA2 0.629 4.587 3.960 -0.004 0.000 0.291 245 G HA3 0.629 4.587 3.960 -0.004 0.000 0.291 245 G C -1.781 173.045 174.900 -0.123 0.000 1.435 245 G CA -0.525 44.544 45.100 -0.053 0.000 0.826 245 G HN 0.488 nan 8.290 nan 0.000 0.491 246 I N 0.233 120.633 120.570 -0.283 0.000 2.692 246 I HA 0.628 4.796 4.170 -0.004 0.000 0.293 246 I C -1.356 174.619 176.117 -0.238 0.000 1.200 246 I CA -0.920 60.272 61.300 -0.180 0.000 1.036 246 I CB 2.215 40.154 38.000 -0.102 0.000 1.258 246 I HN 0.360 nan 8.210 nan 0.000 0.421 247 V N 6.896 126.740 119.914 -0.116 0.000 2.448 247 V HA 0.936 5.053 4.120 -0.004 0.000 0.295 247 V C -0.118 175.980 176.094 0.006 0.000 1.025 247 V CA -0.203 62.061 62.300 -0.061 0.000 0.859 247 V CB 1.319 33.139 31.823 -0.005 0.000 0.988 247 V HN 0.847 nan 8.190 nan 0.000 0.431 248 A N 5.260 128.100 122.820 0.032 0.000 2.587 248 A HA 0.917 5.235 4.320 -0.004 0.000 0.293 248 A C -1.566 176.091 177.584 0.123 0.000 1.087 248 A CA -0.613 51.473 52.037 0.082 0.000 0.692 248 A CB 1.622 20.668 19.000 0.077 0.000 1.291 248 A HN 0.706 nan 8.150 nan 0.000 0.407 249 L N 1.282 122.617 121.223 0.186 0.000 2.322 249 L HA 0.754 5.092 4.340 -0.004 0.000 0.281 249 L C -1.029 176.034 176.870 0.322 0.000 1.014 249 L CA -0.763 54.205 54.840 0.214 0.000 0.815 249 L CB 1.569 43.762 42.059 0.222 0.000 1.247 249 L HN 0.667 nan 8.230 nan 0.000 0.421 250 L N 2.392 123.788 121.223 0.287 0.000 2.445 250 L HA 0.998 5.336 4.340 -0.004 0.000 0.262 250 L C -0.512 176.548 176.870 0.317 0.000 0.974 250 L CA 0.137 55.196 54.840 0.364 0.000 0.822 250 L CB 2.304 44.587 42.059 0.374 0.000 1.339 250 L HN 0.630 nan 8.230 nan 0.000 0.409 251 G N 3.220 112.147 108.800 0.211 0.000 2.489 251 G HA2 0.501 4.458 3.960 -0.004 0.000 0.291 251 G HA3 0.501 4.458 3.960 -0.004 0.000 0.291 251 G C -3.449 171.081 174.900 -0.616 0.000 1.487 251 G CA -0.604 44.413 45.100 -0.138 0.000 0.795 251 G HN 0.493 nan 8.290 nan 0.000 0.513 255 N N 0.723 119.343 118.700 -0.133 0.000 2.741 255 N HA -0.184 4.554 4.740 -0.004 0.000 0.250 255 N C -0.375 175.206 175.510 0.118 0.000 1.115 255 N CA 1.168 54.243 53.050 0.042 0.000 0.724 255 N CB -0.525 37.979 38.487 0.029 0.000 1.090 255 N HN 0.510 nan 8.380 nan 0.000 0.558 256 K N 0.223 120.602 120.400 -0.036 0.000 2.378 256 K HA 0.593 4.910 4.320 -0.004 0.000 0.252 256 K C -0.409 175.897 176.600 -0.491 0.000 0.931 256 K CA -0.408 55.751 56.287 -0.213 0.000 0.794 256 K CB 1.283 33.690 32.500 -0.157 0.000 1.181 256 K HN 0.088 nan 8.250 nan 0.000 0.425 257 A N 3.475 125.702 122.820 -0.988 0.000 2.899 257 A HA 0.033 4.350 4.320 -0.004 0.000 0.287 257 A C 0.816 178.212 177.584 -0.314 0.000 1.715 257 A CA 0.154 51.633 52.037 -0.931 0.000 1.393 257 A CB -0.395 17.962 19.000 -1.070 0.000 1.070 257 A HN 0.996 nan 8.150 nan 0.000 0.587 258 E N 1.949 122.093 120.200 -0.092 0.000 2.140 258 E HA 0.012 4.359 4.350 -0.004 0.000 0.191 258 E C 0.466 177.119 176.600 0.088 0.000 0.973 258 E CA 0.587 57.017 56.400 0.051 0.000 0.829 258 E CB 0.196 30.030 29.700 0.224 0.000 0.781 258 E HN 0.729 nan 8.360 nan 0.000 0.466 259 R N 0.248 120.844 120.500 0.161 0.000 2.744 259 R HA 0.453 4.791 4.340 -0.004 0.000 0.279 259 R C -0.894 175.476 176.300 0.117 0.000 0.977 259 R CA -0.740 55.435 56.100 0.125 0.000 0.906 259 R CB 1.978 32.357 30.300 0.133 0.000 1.197 259 R HN 0.011 nan 8.270 nan 0.000 0.463 260 I N 2.242 122.854 120.570 0.070 0.000 2.395 260 I HA 0.237 4.404 4.170 -0.004 0.000 0.289 260 I C -0.334 175.823 176.117 0.066 0.000 1.023 260 I CA -0.596 60.746 61.300 0.069 0.000 1.350 260 I CB 1.466 39.494 38.000 0.047 0.000 1.409 260 I HN 0.150 nan 8.210 nan 0.000 0.507 261 V N 7.256 127.212 119.914 0.070 0.000 2.531 261 V HA 0.397 4.515 4.120 -0.004 0.000 0.301 261 V C -0.303 175.786 176.094 -0.009 0.000 1.034 261 V CA -0.653 61.673 62.300 0.044 0.000 0.865 261 V CB 2.028 33.899 31.823 0.080 0.000 0.995 261 V HN 0.376 nan 8.190 nan 0.000 0.424 262 V N 6.573 126.460 119.914 -0.045 0.000 2.444 262 V HA 0.580 4.698 4.120 -0.004 0.000 0.294 262 V C -0.441 175.528 176.094 -0.208 0.000 1.022 262 V CA -0.327 61.886 62.300 -0.145 0.000 0.850 262 V CB 1.777 33.555 31.823 -0.076 0.000 0.992 262 V HN 0.723 nan 8.190 nan 0.000 0.426 263 I N 5.315 125.676 120.570 -0.348 0.000 2.499 263 I HA 0.528 4.696 4.170 -0.004 0.000 0.288 263 I C -1.378 174.429 176.117 -0.516 0.000 1.048 263 I CA -0.575 60.540 61.300 -0.308 0.000 1.062 263 I CB 2.036 39.939 38.000 -0.161 0.000 1.238 263 I HN 0.450 nan 8.210 nan 0.000 0.426 264 Y N 5.869 125.992 120.300 -0.295 0.000 2.446 264 Y HA 0.681 5.229 4.550 -0.005 0.000 0.345 264 Y C -0.436 175.309 175.900 -0.259 0.000 0.984 264 Y CA -0.792 57.114 58.100 -0.324 0.000 1.058 264 Y CB 1.961 40.084 38.460 -0.562 0.000 1.220 264 Y HN 0.263 nan 8.280 nan 0.000 0.455 265 L N 4.219 125.541 121.223 0.165 0.000 2.362 265 L HA 0.814 5.152 4.340 -0.004 0.000 0.271 265 L C -0.583 176.478 176.870 0.320 0.000 1.002 265 L CA -1.064 53.908 54.840 0.220 0.000 0.818 265 L CB 2.321 44.461 42.059 0.134 0.000 1.298 265 L HN 0.686 nan 8.230 nan 0.000 0.420 266 R N 0.129 120.827 120.500 0.329 0.000 2.739 266 R HA 0.429 4.767 4.340 -0.004 0.000 0.271 266 R C -1.339 175.043 176.300 0.136 0.000 1.010 266 R CA -0.825 55.408 56.100 0.222 0.000 0.897 266 R CB 1.568 31.989 30.300 0.202 0.000 1.236 266 R HN 0.603 nan 8.270 nan 0.000 0.466 267 D N 0.246 120.695 120.400 0.082 0.000 2.699 267 D HA -0.161 4.477 4.640 -0.004 0.000 0.239 267 D C -0.917 175.419 176.300 0.060 0.000 1.136 267 D CA 1.936 55.967 54.000 0.052 0.000 0.668 267 D CB -0.699 40.119 40.800 0.030 0.000 1.060 267 D HN 0.648 nan 8.370 nan 0.000 0.429 268 T N -0.416 114.177 114.554 0.065 0.000 2.841 268 T HA 0.495 4.843 4.350 -0.004 0.000 0.283 268 T C -1.934 172.791 174.700 0.042 0.000 1.000 268 T CA -1.717 60.417 62.100 0.057 0.000 0.977 268 T CB 2.223 71.132 68.868 0.068 0.000 0.979 268 T HN -0.218 nan 8.240 nan 0.000 0.446 269 P HA 0.286 nan 4.420 nan 0.000 0.255 269 P C 0.262 177.575 177.300 0.023 0.000 1.248 269 P CA -0.189 62.926 63.100 0.025 0.000 0.807 269 P CB -0.107 31.606 31.700 0.021 0.000 1.150 270 A N 1.136 123.971 122.820 0.026 0.000 2.425 270 A HA 0.380 4.697 4.320 -0.004 0.000 0.242 270 A C 0.874 178.469 177.584 0.017 0.000 1.077 270 A CA -0.091 51.958 52.037 0.021 0.000 0.781 270 A CB -0.148 18.866 19.000 0.023 0.000 1.020 270 A HN 0.321 nan 8.150 nan 0.000 0.494 271 S N 1.790 117.497 115.700 0.012 0.000 2.566 271 S HA 0.065 4.532 4.470 -0.004 0.000 0.280 271 S C 1.051 175.656 174.600 0.008 0.000 1.343 271 S CA 0.515 58.720 58.200 0.008 0.000 1.036 271 S CB 0.092 63.294 63.200 0.005 0.000 0.866 271 S HN 0.851 nan 8.310 nan 0.000 0.526 272 M N 2.829 122.432 119.600 0.005 0.000 2.108 272 M HA -0.048 4.430 4.480 -0.004 0.000 0.261 272 M C 2.150 178.450 176.300 0.000 0.000 1.066 272 M CA 2.253 57.555 55.300 0.003 0.000 1.107 272 M CB -1.525 31.074 32.600 -0.003 0.000 1.356 272 M HN 0.958 nan 8.290 nan 0.000 0.406 273 A N -0.814 122.005 122.820 -0.002 0.000 1.908 273 A HA -0.200 4.117 4.320 -0.004 0.000 0.218 273 A C 2.031 179.613 177.584 -0.003 0.000 1.181 273 A CA 2.349 54.383 52.037 -0.004 0.000 0.627 273 A CB -1.322 17.676 19.000 -0.004 0.000 0.818 273 A HN 0.592 nan 8.150 nan 0.000 0.445 274 E N -0.170 120.030 120.200 0.000 0.000 2.106 274 E HA -0.160 4.187 4.350 -0.004 0.000 0.192 274 E C 2.273 178.874 176.600 0.003 0.000 0.984 274 E CA 1.320 57.721 56.400 0.001 0.000 0.806 274 E CB -0.484 29.218 29.700 0.004 0.000 0.750 274 E HN 0.728 nan 8.360 nan 0.000 0.458 275 R N 0.059 120.563 120.500 0.008 0.000 2.091 275 R HA -0.072 4.265 4.340 -0.004 0.000 0.238 275 R C 2.542 178.843 176.300 0.002 0.000 1.136 275 R CA 1.744 57.850 56.100 0.011 0.000 0.959 275 R CB -0.425 29.887 30.300 0.020 0.000 0.856 275 R HN 0.315 nan 8.270 nan 0.000 0.437 276 N N 0.914 119.612 118.700 -0.003 0.000 2.069 276 N HA -0.181 4.556 4.740 -0.004 0.000 0.191 276 N C 1.752 177.253 175.510 -0.014 0.000 1.031 276 N CA 1.400 54.444 53.050 -0.009 0.000 0.852 276 N CB -0.233 38.248 38.487 -0.010 0.000 1.018 276 N HN 0.352 nan 8.380 nan 0.000 0.423 277 Q N 0.203 119.995 119.800 -0.013 0.000 2.124 277 Q HA -0.058 4.279 4.340 -0.004 0.000 0.202 277 Q C 1.901 177.889 176.000 -0.019 0.000 0.977 277 Q CA 0.920 56.713 55.803 -0.017 0.000 0.850 277 Q CB 0.014 28.744 28.738 -0.014 0.000 0.901 277 Q HN 0.369 nan 8.270 nan 0.000 0.429 278 Q N 0.314 120.105 119.800 -0.015 0.000 2.119 278 Q HA -0.095 4.243 4.340 -0.004 0.000 0.201 278 Q C 2.145 178.131 176.000 -0.023 0.000 0.972 278 Q CA 1.080 56.872 55.803 -0.018 0.000 0.847 278 Q CB -0.100 28.632 28.738 -0.010 0.000 0.903 278 Q HN 0.483 nan 8.270 nan 0.000 0.433 279 I N 0.754 121.311 120.570 -0.021 0.000 2.226 279 I HA -0.259 3.909 4.170 -0.004 0.000 0.245 279 I C 2.369 178.468 176.117 -0.030 0.000 1.100 279 I CA 1.056 62.339 61.300 -0.027 0.000 1.374 279 I CB -0.437 37.545 38.000 -0.029 0.000 1.057 279 I HN 0.056 nan 8.210 nan 0.000 0.413 280 A N 0.946 123.747 122.820 -0.030 0.000 1.933 280 A HA -0.128 4.189 4.320 -0.004 0.000 0.218 280 A C 2.440 180.000 177.584 -0.041 0.000 1.175 280 A CA 1.888 53.903 52.037 -0.038 0.000 0.628 280 A CB -1.393 17.584 19.000 -0.037 0.000 0.814 280 A HN 0.467 nan 8.150 nan 0.000 0.444 281 G N -0.014 108.765 108.800 -0.035 0.000 2.422 281 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.218 281 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.218 281 G C 1.501 176.383 174.900 -0.030 0.000 1.146 281 G CA 1.082 46.162 45.100 -0.033 0.000 0.769 281 G HN 0.490 nan 8.290 nan 0.000 0.547 282 I N 1.303 121.854 120.570 -0.032 0.000 2.226 282 I HA -0.090 4.078 4.170 -0.004 0.000 0.245 282 I C 3.094 179.207 176.117 -0.006 0.000 1.100 282 I CA 0.991 62.275 61.300 -0.026 0.000 1.374 282 I CB -0.486 37.494 38.000 -0.033 0.000 1.057 282 I HN 0.231 nan 8.210 nan 0.000 0.413 283 G N 0.628 109.418 108.800 -0.016 0.000 2.446 283 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.217 283 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.217 283 G C 1.868 176.735 174.900 -0.056 0.000 1.168 283 G CA 0.946 46.032 45.100 -0.023 0.000 0.771 283 G HN 0.502 nan 8.290 nan 0.000 0.551 284 A N 1.190 123.971 122.820 -0.065 0.000 1.883 284 A HA 0.213 4.530 4.320 -0.004 0.000 0.217 284 A C 2.850 180.427 177.584 -0.013 0.000 1.186 284 A CA 2.454 54.443 52.037 -0.079 0.000 0.624 284 A CB -0.883 18.079 19.000 -0.063 0.000 0.822 284 A HN 0.878 nan 8.150 nan 0.000 0.444 285 A N -0.297 122.548 122.820 0.041 0.000 1.902 285 A HA -0.059 4.258 4.320 -0.004 0.000 0.217 285 A C 2.186 179.903 177.584 0.221 0.000 1.181 285 A CA 1.533 53.659 52.037 0.148 0.000 0.623 285 A CB -0.633 18.404 19.000 0.062 0.000 0.818 285 A HN 0.483 nan 8.150 nan 0.000 0.443 286 L N -0.669 120.646 121.223 0.154 0.000 2.012 286 L HA -0.205 4.132 4.340 -0.004 0.000 0.210 286 L C 2.506 179.614 176.870 0.395 0.000 1.073 286 L CA 1.469 56.470 54.840 0.269 0.000 0.748 286 L CB -0.554 41.678 42.059 0.288 0.000 0.891 286 L HN 0.378 nan 8.230 nan 0.000 0.431 287 I N -0.448 120.186 120.570 0.108 0.000 2.226 287 I HA -0.270 3.897 4.170 -0.004 0.000 0.245 287 I C 2.296 178.435 176.117 0.036 0.000 1.100 287 I CA 1.376 62.579 61.300 -0.161 0.000 1.374 287 I CB -0.268 37.327 38.000 -0.675 0.000 1.057 287 I HN 0.289 nan 8.210 nan 0.000 0.413 288 E N -0.397 119.805 120.200 0.003 0.000 2.427 288 E HA -0.066 4.281 4.350 -0.004 0.000 0.196 288 E C 0.332 176.765 176.600 -0.279 0.000 1.028 288 E CA 0.567 56.887 56.400 -0.134 0.000 0.864 288 E CB 0.148 29.723 29.700 -0.208 0.000 0.813 288 E HN 0.612 nan 8.360 nan 0.000 0.514 289 H N -1.307 117.856 119.070 0.155 0.000 2.674 289 H HA 0.022 4.575 4.556 -0.005 0.000 0.235 289 H C 0.387 175.837 175.328 0.203 0.000 1.330 289 H CA -0.368 55.764 56.048 0.140 0.000 1.052 289 H CB -0.238 29.565 29.762 0.069 0.000 1.954 289 H HN 0.320 nan 8.280 nan 0.000 0.566 290 W N 1.838 123.228 121.300 0.150 0.000 2.436 290 W HA -0.053 4.604 4.660 -0.005 0.000 0.284 290 W C -0.032 176.561 176.519 0.123 0.000 1.225 290 W CA 0.712 58.161 57.345 0.174 0.000 1.271 290 W CB 0.560 30.187 29.460 0.278 0.000 1.114 290 W HN 0.227 nan 8.180 nan 0.000 0.559 291 Q N 2.294 122.204 119.800 0.183 0.000 2.837 291 Q HA 0.202 4.540 4.340 -0.004 0.000 0.235 291 Q C -0.472 175.527 176.000 -0.002 0.000 1.348 291 Q CA 0.676 56.517 55.803 0.064 0.000 0.990 291 Q CB 0.125 28.930 28.738 0.111 0.000 1.570 291 Q HN 0.310 nan 8.270 nan 0.000 0.575 292 R N 0.000 120.445 120.500 -0.092 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 292 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 292 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535