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 1uwe_1_Y DATA FIRST_RESID 4 DATA SEQUENCE LAQSGPELVK PGASVKIScA ASAYSITDFT IYWVKQSHGD SLEWIGGIPH DATA SEQUENCE NGGGAYNQKF RVKATLTVDT SSSTAYIHLN SLTSEDSAVY YcAIFYFDYW DATA SEQUENCE GQGTTVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DYFPEPVTVS DATA SEQUENCE WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT YIcNVNHKPS DATA SEQUENCE NTAVDKAVEP KSC 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.902 176.870 0.053 0.000 1.165 4 L CA 0.000 54.873 54.840 0.055 0.000 0.813 4 L CB 0.000 42.113 42.059 0.091 0.000 0.961 5 A N 3.362 126.195 122.820 0.022 0.000 2.290 5 A HA 0.783 5.102 4.320 -0.001 0.000 0.310 5 A C -0.526 177.068 177.584 0.017 0.000 1.202 5 A CA -0.299 51.751 52.037 0.022 0.000 0.837 5 A CB 1.288 20.294 19.000 0.010 0.000 1.139 5 A HN 0.720 nan 8.150 nan 0.000 0.509 6 Q N 0.790 120.610 119.800 0.034 0.000 2.351 6 Q HA 0.530 4.869 4.340 -0.001 0.000 0.273 6 Q C -0.044 175.980 176.000 0.040 0.000 1.077 6 Q CA -0.842 54.992 55.803 0.052 0.000 0.843 6 Q CB 1.976 30.763 28.738 0.080 0.000 1.367 6 Q HN 0.887 nan 8.270 nan 0.000 0.449 7 S N -0.223 115.504 115.700 0.046 0.000 2.589 7 S HA 0.365 4.835 4.470 -0.001 0.000 0.265 7 S C 0.538 175.140 174.600 0.003 0.000 1.342 7 S CA -0.553 57.658 58.200 0.019 0.000 1.005 7 S CB 0.418 63.627 63.200 0.015 0.000 0.909 7 S HN 0.720 nan 8.310 nan 0.000 0.555 8 G N 0.622 109.410 108.800 -0.019 0.000 2.653 8 G HA2 0.460 4.419 3.960 -0.001 0.000 0.265 8 G HA3 0.460 4.419 3.960 -0.001 0.000 0.265 8 G C -2.568 172.301 174.900 -0.051 0.000 1.237 8 G CA -1.489 43.588 45.100 -0.039 0.000 0.946 8 G HN 0.607 nan 8.290 nan 0.000 0.522 9 P HA 0.113 nan 4.420 nan 0.000 0.267 9 P C -0.650 176.593 177.300 -0.095 0.000 1.200 9 P CA 0.487 63.536 63.100 -0.084 0.000 0.772 9 P CB 0.918 32.545 31.700 -0.122 0.000 0.855 10 E N 0.974 121.124 120.200 -0.084 0.000 2.275 10 E HA 0.357 4.707 4.350 -0.001 0.000 0.270 10 E C -1.107 175.447 176.600 -0.078 0.000 0.882 10 E CA -0.994 55.357 56.400 -0.082 0.000 0.758 10 E CB 2.239 31.893 29.700 -0.077 0.000 1.195 10 E HN 0.254 nan 8.360 nan 0.000 0.419 11 L N 3.932 125.107 121.223 -0.079 0.000 2.272 11 L HA 0.480 4.820 4.340 -0.001 0.000 0.289 11 L C -1.094 175.764 176.870 -0.020 0.000 1.032 11 L CA -0.617 54.185 54.840 -0.063 0.000 0.810 11 L CB 1.419 43.428 42.059 -0.083 0.000 1.205 11 L HN 0.349 nan 8.230 nan 0.000 0.422 12 V N 5.096 125.011 119.914 0.001 0.000 2.656 12 V HA 0.570 4.689 4.120 -0.001 0.000 0.307 12 V C -0.513 175.604 176.094 0.038 0.000 1.051 12 V CA -0.809 61.496 62.300 0.010 0.000 0.893 12 V CB 1.841 33.658 31.823 -0.010 0.000 0.999 12 V HN 0.778 nan 8.190 nan 0.000 0.426 13 K N 6.192 126.614 120.400 0.038 0.000 2.355 13 K HA 0.329 4.648 4.320 -0.001 0.000 0.270 13 K C -2.494 174.131 176.600 0.041 0.000 1.003 13 K CA -1.422 54.894 56.287 0.048 0.000 0.957 13 K CB 0.474 32.998 32.500 0.040 0.000 0.939 13 K HN 0.599 nan 8.250 nan 0.000 0.482 14 P HA -0.087 nan 4.420 nan 0.000 0.265 14 P C 0.737 178.054 177.300 0.028 0.000 1.193 14 P CA 0.691 63.816 63.100 0.041 0.000 0.765 14 P CB 0.507 32.234 31.700 0.045 0.000 0.823 15 G N 1.230 110.043 108.800 0.022 0.000 2.268 15 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.240 15 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.240 15 G C 0.451 175.355 174.900 0.007 0.000 1.010 15 G CA 0.232 45.339 45.100 0.013 0.000 0.618 15 G HN 0.876 nan 8.290 nan 0.000 0.516 16 A N -0.230 122.596 122.820 0.009 0.000 2.250 16 A HA 0.886 5.205 4.320 -0.001 0.000 0.283 16 A C 0.658 178.241 177.584 -0.001 0.000 1.206 16 A CA 0.976 53.014 52.037 0.003 0.000 0.840 16 A CB 0.819 19.822 19.000 0.005 0.000 1.220 16 A HN 1.082 nan 8.150 nan 0.000 0.505 17 S N -2.263 113.437 115.700 -0.000 0.000 2.671 17 S HA 0.707 5.176 4.470 -0.001 0.000 0.299 17 S C -0.932 173.654 174.600 -0.022 0.000 1.116 17 S CA 0.071 58.275 58.200 0.007 0.000 0.912 17 S CB 1.715 64.947 63.200 0.054 0.000 1.130 17 S HN 1.727 nan 8.310 nan 0.000 0.501 18 V N 0.257 120.132 119.914 -0.066 0.000 2.777 18 V HA 0.730 4.849 4.120 -0.001 0.000 0.306 18 V C -1.250 174.640 176.094 -0.340 0.000 1.112 18 V CA -0.946 61.256 62.300 -0.162 0.000 0.917 18 V CB 1.607 33.322 31.823 -0.180 0.000 1.018 18 V HN 0.739 nan 8.190 nan 0.000 0.426 19 K N 4.478 124.619 120.400 -0.433 0.000 2.263 19 K HA 0.716 5.035 4.320 -0.001 0.000 0.272 19 K C -0.939 175.473 176.600 -0.314 0.000 1.033 19 K CA -0.474 55.428 56.287 -0.642 0.000 0.884 19 K CB 1.048 33.145 32.500 -0.672 0.000 1.107 19 K HN 0.827 nan 8.250 nan 0.000 0.460 20 I N 3.372 123.742 120.570 -0.334 0.000 2.353 20 I HA 0.199 4.368 4.170 -0.001 0.000 0.293 20 I C 0.142 176.244 176.117 -0.024 0.000 0.992 20 I CA -0.407 60.780 61.300 -0.188 0.000 1.268 20 I CB 1.770 39.604 38.000 -0.276 0.000 1.387 20 I HN 0.662 nan 8.210 nan 0.000 0.478 21 S N 5.461 121.222 115.700 0.102 0.000 2.621 21 S HA 0.710 5.179 4.470 -0.001 0.000 0.302 21 S C -0.834 173.837 174.600 0.118 0.000 1.093 21 S CA -0.626 57.607 58.200 0.054 0.000 1.017 21 S CB 2.031 65.237 63.200 0.010 0.000 1.077 21 S HN 0.803 nan 8.310 nan 0.000 0.517 22 c N 2.331 120.921 118.600 -0.017 0.000 2.705 22 c HA 0.817 5.386 4.570 -0.001 0.000 0.369 22 c C -0.411 173.616 174.090 -0.105 0.000 1.069 22 c CA 0.281 56.590 56.329 -0.034 0.000 1.260 22 c CB -0.051 42.398 42.510 -0.102 0.000 1.764 22 c HN 1.320 nan 8.230 nan 0.000 0.469 23 A N 4.068 126.846 122.820 -0.070 0.000 2.435 23 A HA 0.933 5.253 4.320 -0.001 0.000 0.304 23 A C -0.404 177.168 177.584 -0.020 0.000 1.064 23 A CA -0.016 51.987 52.037 -0.056 0.000 0.727 23 A CB 1.448 20.416 19.000 -0.053 0.000 1.284 23 A HN 2.069 nan 8.150 nan 0.000 0.415 24 A N 1.411 124.234 122.820 0.005 0.000 2.294 24 A HA 0.586 4.906 4.320 -0.001 0.000 0.316 24 A C 0.512 178.113 177.584 0.029 0.000 1.359 24 A CA 0.115 52.173 52.037 0.035 0.000 0.956 24 A CB -0.176 18.887 19.000 0.105 0.000 1.155 24 A HN 1.718 nan 8.150 nan 0.000 0.544 25 S N 3.007 118.712 115.700 0.008 0.000 2.515 25 S HA 0.435 4.904 4.470 -0.001 0.000 0.285 25 S C 1.200 175.795 174.600 -0.008 0.000 1.265 25 S CA 0.905 59.101 58.200 -0.006 0.000 1.079 25 S CB -0.080 63.113 63.200 -0.013 0.000 0.877 25 S HN 2.404 nan 8.310 nan 0.000 0.493 26 A N 3.942 126.738 122.820 -0.040 0.000 1.528 26 A HA -0.154 4.165 4.320 -0.001 0.000 0.214 26 A C -0.102 177.373 177.584 -0.182 0.000 0.567 26 A CA 0.509 52.479 52.037 -0.113 0.000 1.144 26 A CB -1.980 16.960 19.000 -0.100 0.000 1.446 26 A HN 0.875 nan 8.150 nan 0.000 0.716 27 Y N 0.919 121.204 120.300 -0.025 0.000 2.453 27 Y HA 0.604 5.153 4.550 -0.001 0.000 0.326 27 Y C 1.092 176.992 175.900 -0.000 0.000 1.186 27 Y CA 0.269 58.376 58.100 0.011 0.000 1.200 27 Y CB 1.536 40.043 38.460 0.077 0.000 1.247 27 Y HN 0.476 nan 8.280 nan 0.000 0.482 28 S N 3.508 119.294 115.700 0.143 0.000 2.405 28 S HA 0.130 4.599 4.470 -0.001 0.000 0.291 28 S C 1.352 175.875 174.600 -0.128 0.000 1.137 28 S CA -0.402 57.790 58.200 -0.013 0.000 1.061 28 S CB -0.328 62.834 63.200 -0.064 0.000 1.001 28 S HN 0.792 nan 8.310 nan 0.000 0.507 29 I N 4.752 125.300 120.570 -0.036 0.000 2.264 29 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 29 I C 2.146 178.159 176.117 -0.174 0.000 1.111 29 I CA 1.836 63.133 61.300 -0.006 0.000 1.382 29 I CB -0.275 37.738 38.000 0.022 0.000 1.060 29 I HN 0.813 nan 8.210 nan 0.000 0.418 30 T N -3.079 111.369 114.554 -0.177 0.000 3.160 30 T HA -0.036 4.314 4.350 -0.001 0.000 0.257 30 T C 1.098 175.693 174.700 -0.175 0.000 1.147 30 T CA 0.394 62.414 62.100 -0.134 0.000 1.064 30 T CB -0.398 68.424 68.868 -0.076 0.000 0.949 30 T HN 0.285 nan 8.240 nan 0.000 0.526 31 D N 0.592 120.654 120.400 -0.563 0.000 2.347 31 D HA 0.185 4.825 4.640 -0.001 0.000 0.213 31 D C -0.003 175.888 176.300 -0.682 0.000 0.985 31 D CA 0.453 54.031 54.000 -0.704 0.000 0.879 31 D CB 0.072 40.246 40.800 -1.043 0.000 0.919 31 D HN 0.489 nan 8.370 nan 0.000 0.526 32 F N -0.603 119.352 119.950 0.008 0.000 2.679 32 F HA 0.378 4.905 4.527 -0.001 0.000 0.341 32 F C 0.687 176.431 175.800 -0.093 0.000 1.095 32 F CA -1.362 56.614 58.000 -0.041 0.000 1.004 32 F CB 0.082 39.076 39.000 -0.011 0.000 1.388 32 F HN -0.536 nan 8.300 nan 0.000 0.505 33 T N 2.273 116.780 114.554 -0.079 0.000 2.761 33 T HA 0.536 4.885 4.350 -0.001 0.000 0.296 33 T C -0.303 174.372 174.700 -0.043 0.000 0.934 33 T CA 0.056 62.024 62.100 -0.219 0.000 1.091 33 T CB -0.056 68.387 68.868 -0.708 0.000 0.896 33 T HN 0.237 nan 8.240 nan 0.000 0.515 34 I N 4.488 125.102 120.570 0.073 0.000 2.412 34 I HA 0.511 4.681 4.170 -0.001 0.000 0.296 34 I C -0.371 175.856 176.117 0.183 0.000 0.987 34 I CA -0.803 60.538 61.300 0.068 0.000 1.180 34 I CB 1.009 39.011 38.000 0.002 0.000 1.340 34 I HN 0.689 nan 8.210 nan 0.000 0.455 35 Y N 2.481 122.695 120.300 -0.142 0.000 2.615 35 Y HA 0.768 5.318 4.550 -0.001 0.000 0.341 35 Y C -1.987 173.682 175.900 -0.385 0.000 1.089 35 Y CA -1.576 56.473 58.100 -0.085 0.000 1.049 35 Y CB 1.089 39.663 38.460 0.189 0.000 1.296 35 Y HN 0.402 nan 8.280 nan 0.000 0.470 36 W N 1.297 122.505 121.300 -0.154 0.000 2.736 36 W HA 0.743 5.402 4.660 -0.001 0.000 0.335 36 W C -1.595 174.820 176.519 -0.174 0.000 1.059 36 W CA -0.960 56.254 57.345 -0.218 0.000 1.226 36 W CB 2.256 31.622 29.460 -0.156 0.000 1.416 36 W HN 0.438 nan 8.180 nan 0.000 0.505 37 V N 2.650 122.633 119.914 0.114 0.000 2.735 37 V HA 0.441 4.561 4.120 -0.001 0.000 0.310 37 V C -0.397 175.802 176.094 0.174 0.000 1.061 37 V CA -1.620 60.786 62.300 0.177 0.000 0.913 37 V CB 1.744 33.733 31.823 0.277 0.000 1.005 37 V HN 0.436 nan 8.190 nan 0.000 0.428 38 K N 3.550 123.974 120.400 0.039 0.000 2.185 38 K HA 0.551 4.871 4.320 -0.001 0.000 0.269 38 K C -0.730 175.847 176.600 -0.038 0.000 0.987 38 K CA -0.485 55.678 56.287 -0.207 0.000 0.865 38 K CB 1.474 33.799 32.500 -0.292 0.000 1.090 38 K HN 0.790 nan 8.250 nan 0.000 0.450 39 Q N 2.584 122.325 119.800 -0.098 0.000 2.333 39 Q HA 0.277 4.617 4.340 -0.001 0.000 0.268 39 Q C -1.442 174.506 176.000 -0.087 0.000 1.007 39 Q CA -0.654 55.161 55.803 0.020 0.000 0.810 39 Q CB 1.735 30.590 28.738 0.194 0.000 1.264 39 Q HN 0.679 nan 8.270 nan 0.000 0.452 40 S N 3.251 118.906 115.700 -0.075 0.000 2.451 40 S HA 0.310 4.779 4.470 -0.001 0.000 0.301 40 S C -0.763 173.769 174.600 -0.112 0.000 1.116 40 S CA -0.590 57.484 58.200 -0.210 0.000 1.093 40 S CB 0.803 63.835 63.200 -0.280 0.000 1.017 40 S HN 0.829 nan 8.310 nan 0.000 0.482 41 H N 0.969 120.071 119.070 0.053 0.000 2.820 41 H HA -0.194 4.361 4.556 -0.001 0.000 0.295 41 H C 1.311 176.676 175.328 0.061 0.000 1.187 41 H CA 0.914 56.999 56.048 0.062 0.000 1.144 41 H CB -1.821 27.979 29.762 0.063 0.000 1.354 41 H HN 1.364 nan 8.280 nan 0.000 0.395 42 G N -0.246 108.639 108.800 0.142 0.000 2.187 42 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.261 42 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.261 42 G C 0.583 175.544 174.900 0.101 0.000 1.000 42 G CA 1.740 46.909 45.100 0.114 0.000 0.718 42 G HN 0.713 nan 8.290 nan 0.000 0.519 43 D N -0.584 119.880 120.400 0.107 0.000 2.979 43 D HA 0.322 4.961 4.640 -0.001 0.000 0.184 43 D C 1.223 177.573 176.300 0.084 0.000 1.417 43 D CA 0.598 54.651 54.000 0.088 0.000 1.527 43 D CB -0.897 39.961 40.800 0.096 0.000 1.199 43 D HN 0.790 nan 8.370 nan 0.000 0.198 44 S N 0.560 116.313 115.700 0.089 0.000 2.549 44 S HA 0.270 4.740 4.470 -0.001 0.000 0.286 44 S C 0.002 174.668 174.600 0.110 0.000 1.314 44 S CA -0.594 57.661 58.200 0.092 0.000 1.062 44 S CB -0.307 62.949 63.200 0.093 0.000 0.865 44 S HN 0.308 nan 8.310 nan 0.000 0.498 45 L N 3.206 124.511 121.223 0.136 0.000 2.307 45 L HA 0.558 4.898 4.340 -0.001 0.000 0.284 45 L C 0.238 177.247 176.870 0.231 0.000 1.023 45 L CA -0.347 54.608 54.840 0.193 0.000 0.810 45 L CB 1.580 43.766 42.059 0.212 0.000 1.231 45 L HN 0.767 nan 8.230 nan 0.000 0.423 46 E N 2.350 122.708 120.200 0.263 0.000 2.216 46 E HA 0.119 4.468 4.350 -0.001 0.000 0.260 46 E C -1.559 175.259 176.600 0.363 0.000 0.880 46 E CA -0.700 55.900 56.400 0.333 0.000 0.765 46 E CB 1.946 31.875 29.700 0.383 0.000 1.174 46 E HN 0.423 nan 8.360 nan 0.000 0.417 47 W N 6.107 127.552 121.300 0.242 0.000 2.368 47 W HA 0.148 4.807 4.660 -0.001 0.000 0.316 47 W C -0.021 176.640 176.519 0.237 0.000 1.375 47 W CA 0.098 57.581 57.345 0.230 0.000 1.261 47 W CB 0.348 29.926 29.460 0.196 0.000 1.298 47 W HN 0.655 nan 8.180 nan 0.000 0.539 48 I N 4.948 125.248 120.570 -0.450 0.000 2.429 48 I HA 0.279 4.449 4.170 -0.001 0.000 0.247 48 I C 1.504 177.092 176.117 -0.881 0.000 1.099 48 I CA 1.091 62.043 61.300 -0.580 0.000 1.422 48 I CB -0.531 37.137 38.000 -0.553 0.000 1.112 48 I HN 0.605 nan 8.210 nan 0.000 0.430 49 G N -0.604 107.349 108.800 -1.411 0.000 2.320 49 G HA2 0.461 4.421 3.960 -0.001 0.000 0.297 49 G HA3 0.461 4.421 3.960 -0.001 0.000 0.297 49 G C -1.316 173.364 174.900 -0.366 0.000 1.344 49 G CA -0.120 44.241 45.100 -1.232 0.000 0.851 49 G HN 0.405 nan 8.290 nan 0.000 0.567 50 G N -1.212 107.572 108.800 -0.026 0.000 2.660 50 G HA2 0.861 4.821 3.960 -0.001 0.000 0.290 50 G HA3 0.861 4.821 3.960 -0.001 0.000 0.290 50 G C -0.461 174.489 174.900 0.084 0.000 1.432 50 G CA 0.147 45.361 45.100 0.190 0.000 0.807 50 G HN 1.561 nan 8.290 nan 0.000 0.485 51 I N -3.200 117.433 120.570 0.105 0.000 3.850 51 I HA 0.782 4.952 4.170 -0.001 0.000 0.272 51 I C -2.600 173.549 176.117 0.054 0.000 1.109 51 I CA -2.375 58.956 61.300 0.052 0.000 1.282 51 I CB 1.603 39.620 38.000 0.028 0.000 1.337 51 I HN 0.347 nan 8.210 nan 0.000 0.438 52 P HA 0.200 nan 4.420 nan 0.000 0.512 52 P C 1.064 178.302 177.300 -0.104 0.000 0.979 52 P CA 0.400 63.461 63.100 -0.065 0.000 2.320 52 P CB 0.918 32.550 31.700 -0.112 0.000 1.170 53 H N -0.731 118.328 119.070 -0.018 0.000 2.448 53 H HA 0.242 4.798 4.556 -0.001 0.000 0.292 53 H C 0.652 175.983 175.328 0.006 0.000 1.035 53 H CA 1.096 57.138 56.048 -0.010 0.000 1.349 53 H CB 0.197 29.949 29.762 -0.016 0.000 1.425 53 H HN 0.071 nan 8.280 nan 0.000 0.539 54 N N -0.101 118.673 118.700 0.123 0.000 2.170 54 N HA 0.106 4.845 4.740 -0.001 0.000 0.222 54 N C 0.906 176.448 175.510 0.053 0.000 1.218 54 N CA 0.662 53.762 53.050 0.082 0.000 0.889 54 N CB 2.397 40.931 38.487 0.079 0.000 1.083 54 N HN 0.321 nan 8.380 nan 0.000 0.520 55 G N 1.049 109.875 108.800 0.042 0.000 2.569 55 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.259 55 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.259 55 G C 0.552 175.477 174.900 0.042 0.000 1.263 55 G CA 0.240 45.361 45.100 0.035 0.000 0.928 55 G HN 0.763 nan 8.290 nan 0.000 0.572 56 G N -1.377 107.449 108.800 0.044 0.000 2.198 56 G HA2 0.304 4.263 3.960 -0.001 0.000 0.257 56 G HA3 0.304 4.263 3.960 -0.001 0.000 0.257 56 G C 1.278 176.220 174.900 0.070 0.000 1.042 56 G CA 1.038 46.171 45.100 0.055 0.000 0.791 56 G HN 2.394 nan 8.290 nan 0.000 0.502 57 G N -0.763 108.068 108.800 0.052 0.000 2.444 57 G HA2 0.828 4.788 3.960 -0.001 0.000 0.268 57 G HA3 0.828 4.788 3.960 -0.001 0.000 0.268 57 G C 0.097 175.020 174.900 0.038 0.000 1.203 57 G CA 0.439 45.559 45.100 0.034 0.000 0.835 57 G HN 1.695 nan 8.290 nan 0.000 0.543 58 A N 0.886 123.738 122.820 0.053 0.000 2.587 58 A HA 0.767 5.086 4.320 -0.001 0.000 0.293 58 A C -1.868 175.729 177.584 0.022 0.000 1.087 58 A CA -0.671 51.457 52.037 0.151 0.000 0.692 58 A CB 1.345 20.566 19.000 0.368 0.000 1.291 58 A HN 0.623 nan 8.150 nan 0.000 0.407 59 Y N 0.732 121.167 120.300 0.225 0.000 2.485 59 Y HA 0.456 5.006 4.550 -0.001 0.000 0.345 59 Y C 0.459 176.489 175.900 0.216 0.000 0.998 59 Y CA -0.963 57.183 58.100 0.078 0.000 1.059 59 Y CB 1.727 40.236 38.460 0.083 0.000 1.234 59 Y HN 0.728 nan 8.280 nan 0.000 0.461 60 N N 2.129 121.020 118.700 0.317 0.000 2.470 60 N HA -0.025 4.714 4.740 -0.001 0.000 0.268 60 N C 0.871 176.574 175.510 0.321 0.000 1.136 60 N CA 0.180 53.505 53.050 0.459 0.000 0.961 60 N CB 1.370 40.183 38.487 0.543 0.000 1.067 60 N HN 0.845 nan 8.380 nan 0.000 0.468 61 Q N 4.090 124.031 119.800 0.236 0.000 2.197 61 Q HA -0.199 4.141 4.340 -0.001 0.000 0.207 61 Q C 1.535 177.552 176.000 0.029 0.000 0.984 61 Q CA 1.777 57.653 55.803 0.121 0.000 0.869 61 Q CB 0.031 28.826 28.738 0.095 0.000 0.906 61 Q HN 0.683 nan 8.270 nan 0.000 0.426 62 K N -0.906 119.479 120.400 -0.026 0.000 2.103 62 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 62 K C 0.499 176.853 176.600 -0.409 0.000 1.048 62 K CA 1.361 57.485 56.287 -0.273 0.000 0.930 62 K CB -0.041 32.187 32.500 -0.453 0.000 0.716 62 K HN 0.314 nan 8.250 nan 0.000 0.444 63 F N 0.234 120.205 119.950 0.035 0.000 2.664 63 F HA 0.262 4.788 4.527 -0.001 0.000 0.303 63 F C 1.766 177.512 175.800 -0.090 0.000 1.092 63 F CA -0.462 57.535 58.000 -0.004 0.000 1.305 63 F CB 0.175 39.187 39.000 0.021 0.000 1.054 63 F HN -0.117 nan 8.300 nan 0.000 0.565 64 R N 0.278 120.781 120.500 0.006 0.000 2.143 64 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 64 R C 2.046 178.226 176.300 -0.201 0.000 1.126 64 R CA 2.139 58.140 56.100 -0.165 0.000 0.927 64 R CB -1.017 29.227 30.300 -0.094 0.000 0.860 64 R HN 0.180 nan 8.270 nan 0.000 0.433 65 V N 0.949 120.802 119.914 -0.103 0.000 2.453 65 V HA -0.192 3.927 4.120 -0.001 0.000 0.247 65 V C 2.281 178.338 176.094 -0.061 0.000 1.048 65 V CA 1.785 64.033 62.300 -0.087 0.000 1.049 65 V CB -0.339 31.450 31.823 -0.055 0.000 0.672 65 V HN 0.317 nan 8.190 nan 0.000 0.457 66 K N 0.712 121.109 120.400 -0.005 0.000 2.296 66 K HA 0.159 4.478 4.320 -0.001 0.000 0.200 66 K C 0.545 177.161 176.600 0.026 0.000 1.048 66 K CA 1.059 57.374 56.287 0.046 0.000 0.966 66 K CB 0.047 32.640 32.500 0.155 0.000 0.754 66 K HN 0.446 nan 8.250 nan 0.000 0.466 67 A N -0.104 122.715 122.820 -0.001 0.000 2.414 67 A HA 0.592 4.911 4.320 -0.001 0.000 0.306 67 A C -1.200 176.355 177.584 -0.047 0.000 1.054 67 A CA -0.761 51.256 52.037 -0.032 0.000 0.724 67 A CB 1.815 20.801 19.000 -0.024 0.000 1.267 67 A HN 0.132 nan 8.150 nan 0.000 0.418 68 T N 2.635 117.190 114.554 0.003 0.000 2.847 68 T HA 0.500 4.850 4.350 -0.001 0.000 0.291 68 T C -0.893 173.876 174.700 0.115 0.000 0.998 68 T CA -0.259 61.891 62.100 0.083 0.000 0.967 68 T CB 0.682 69.555 68.868 0.008 0.000 0.954 68 T HN 0.363 nan 8.240 nan 0.000 0.441 69 L N 4.298 125.652 121.223 0.218 0.000 2.289 69 L HA 0.681 5.021 4.340 -0.001 0.000 0.285 69 L C 0.855 177.805 176.870 0.133 0.000 1.049 69 L CA 0.138 55.044 54.840 0.109 0.000 0.804 69 L CB 1.122 43.216 42.059 0.058 0.000 1.195 69 L HN 0.899 nan 8.230 nan 0.000 0.428 70 T N 0.293 114.945 114.554 0.164 0.000 2.841 70 T HA 0.875 5.224 4.350 -0.001 0.000 0.296 70 T C -0.884 173.961 174.700 0.243 0.000 1.166 70 T CA -0.839 61.370 62.100 0.181 0.000 1.007 70 T CB 1.746 70.709 68.868 0.158 0.000 1.253 70 T HN 0.156 nan 8.240 nan 0.000 0.511 71 V N 0.889 120.922 119.914 0.197 0.000 2.808 71 V HA 0.547 4.667 4.120 -0.001 0.000 0.308 71 V C -1.445 174.745 176.094 0.160 0.000 1.099 71 V CA -0.723 61.676 62.300 0.165 0.000 0.920 71 V CB 2.085 33.954 31.823 0.077 0.000 1.014 71 V HN 1.091 nan 8.190 nan 0.000 0.425 72 D N 2.587 123.091 120.400 0.173 0.000 2.462 72 D HA 0.273 4.912 4.640 -0.001 0.000 0.249 72 D C 1.089 177.424 176.300 0.059 0.000 1.117 72 D CA -0.152 53.933 54.000 0.142 0.000 0.900 72 D CB 1.878 42.828 40.800 0.251 0.000 1.039 72 D HN 0.552 nan 8.370 nan 0.000 0.516 73 T N 0.951 115.518 114.554 0.021 0.000 2.737 73 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 73 T C 1.886 176.585 174.700 -0.002 0.000 1.040 73 T CA 1.278 63.371 62.100 -0.010 0.000 1.142 73 T CB 0.169 69.014 68.868 -0.038 0.000 0.861 73 T HN 0.279 nan 8.240 nan 0.000 0.456 74 S N 1.375 117.082 115.700 0.012 0.000 2.383 74 S HA -0.082 4.388 4.470 -0.001 0.000 0.229 74 S C 2.026 176.633 174.600 0.012 0.000 1.030 74 S CA 1.417 59.624 58.200 0.011 0.000 1.002 74 S CB -0.165 63.045 63.200 0.016 0.000 0.829 74 S HN 0.716 nan 8.310 nan 0.000 0.467 75 S N -0.157 115.557 115.700 0.023 0.000 2.602 75 S HA 0.355 4.824 4.470 -0.001 0.000 0.240 75 S C 0.323 174.923 174.600 -0.001 0.000 0.992 75 S CA -0.259 57.952 58.200 0.017 0.000 0.971 75 S CB 0.300 63.524 63.200 0.040 0.000 0.855 75 S HN 0.112 nan 8.310 nan 0.000 0.481 76 S N 1.550 117.245 115.700 -0.009 0.000 3.447 76 S HA -0.126 4.344 4.470 -0.001 0.000 0.371 76 S C -0.106 174.465 174.600 -0.049 0.000 0.951 76 S CA 0.916 59.099 58.200 -0.028 0.000 1.269 76 S CB -1.732 61.452 63.200 -0.027 0.000 0.919 76 S HN 0.779 nan 8.310 nan 0.000 0.516 77 T N 1.491 116.003 114.554 -0.071 0.000 2.848 77 T HA 0.717 5.067 4.350 -0.001 0.000 0.285 77 T C 0.063 174.598 174.700 -0.275 0.000 0.995 77 T CA 0.019 61.996 62.100 -0.205 0.000 0.970 77 T CB 1.903 70.609 68.868 -0.271 0.000 0.976 77 T HN 0.567 nan 8.240 nan 0.000 0.441 78 A N 2.637 125.286 122.820 -0.285 0.000 2.306 78 A HA 0.887 5.207 4.320 -0.001 0.000 0.330 78 A C -1.586 175.849 177.584 -0.248 0.000 1.146 78 A CA -0.582 51.388 52.037 -0.112 0.000 0.827 78 A CB 0.689 19.733 19.000 0.074 0.000 1.178 78 A HN 0.795 nan 8.150 nan 0.000 0.490 79 Y N -0.463 119.974 120.300 0.228 0.000 2.524 79 Y HA 0.611 5.160 4.550 -0.001 0.000 0.347 79 Y C -0.402 175.374 175.900 -0.208 0.000 1.005 79 Y CA -0.551 57.575 58.100 0.045 0.000 1.025 79 Y CB 2.213 40.658 38.460 -0.025 0.000 1.275 79 Y HN 0.681 nan 8.280 nan 0.000 0.460 80 I N 2.538 122.794 120.570 -0.524 0.000 2.465 80 I HA 0.416 4.585 4.170 -0.001 0.000 0.291 80 I C -1.327 174.484 176.117 -0.511 0.000 1.014 80 I CA -0.410 60.397 61.300 -0.821 0.000 1.093 80 I CB 0.839 37.779 38.000 -1.767 0.000 1.267 80 I HN 0.629 nan 8.210 nan 0.000 0.431 81 H N 8.084 126.960 119.070 -0.323 0.000 2.551 81 H HA 0.463 5.019 4.556 -0.001 0.000 0.321 81 H C -1.237 173.948 175.328 -0.239 0.000 1.028 81 H CA -0.371 55.533 56.048 -0.240 0.000 1.215 81 H CB 1.485 31.152 29.762 -0.158 0.000 1.414 81 H HN 0.506 nan 8.280 nan 0.000 0.480 82 L N 5.291 126.439 121.223 -0.126 0.000 2.265 82 L HA 0.301 4.641 4.340 -0.001 0.000 0.289 82 L C 0.325 177.178 176.870 -0.029 0.000 1.033 82 L CA -0.677 54.088 54.840 -0.124 0.000 0.814 82 L CB 0.694 42.594 42.059 -0.265 0.000 1.203 82 L HN 0.510 nan 8.230 nan 0.000 0.423 83 N N 1.065 119.755 118.700 -0.016 0.000 2.483 83 N HA 0.274 5.013 4.740 -0.001 0.000 0.285 83 N C -0.090 175.415 175.510 -0.007 0.000 1.210 83 N CA -0.754 52.288 53.050 -0.013 0.000 0.931 83 N CB 1.540 40.004 38.487 -0.038 0.000 1.220 83 N HN 0.456 nan 8.380 nan 0.000 0.542 84 S N -0.076 115.619 115.700 -0.008 0.000 3.336 84 S HA -0.162 4.308 4.470 -0.001 0.000 0.362 84 S C 0.268 174.876 174.600 0.013 0.000 0.941 84 S CA 0.147 58.347 58.200 0.000 0.000 1.297 84 S CB -1.478 61.719 63.200 -0.004 0.000 0.915 84 S HN 0.350 nan 8.310 nan 0.000 0.527 85 L N 1.663 122.895 121.223 0.015 0.000 2.426 85 L HA 0.341 4.680 4.340 -0.001 0.000 0.271 85 L C 1.276 178.171 176.870 0.041 0.000 1.169 85 L CA 0.129 54.987 54.840 0.030 0.000 0.836 85 L CB 0.656 42.727 42.059 0.021 0.000 1.112 85 L HN 0.628 nan 8.230 nan 0.000 0.465 86 T N -2.355 112.233 114.554 0.057 0.000 2.883 86 T HA 0.213 4.563 4.350 -0.001 0.000 0.284 86 T C 1.011 175.758 174.700 0.079 0.000 1.041 86 T CA -0.078 62.058 62.100 0.060 0.000 1.007 86 T CB 1.537 70.436 68.868 0.053 0.000 1.220 86 T HN 0.583 nan 8.240 nan 0.000 0.552 87 S N -0.023 115.726 115.700 0.081 0.000 2.419 87 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 87 S C 1.370 176.032 174.600 0.103 0.000 1.016 87 S CA 1.023 59.282 58.200 0.098 0.000 0.974 87 S CB -0.869 62.389 63.200 0.098 0.000 0.786 87 S HN 0.790 nan 8.310 nan 0.000 0.492 88 E N 1.296 121.551 120.200 0.092 0.000 2.472 88 E HA -0.086 4.264 4.350 -0.001 0.000 0.200 88 E C 0.580 177.245 176.600 0.109 0.000 1.046 88 E CA 0.838 57.291 56.400 0.089 0.000 0.871 88 E CB -0.286 29.460 29.700 0.076 0.000 0.806 88 E HN 0.674 nan 8.360 nan 0.000 0.533 89 D N 1.027 121.507 120.400 0.133 0.000 2.354 89 D HA 0.031 4.671 4.640 -0.001 0.000 0.209 89 D C 0.141 176.573 176.300 0.219 0.000 1.015 89 D CA 0.193 54.313 54.000 0.200 0.000 0.867 89 D CB 0.317 41.218 40.800 0.170 0.000 0.933 89 D HN -0.095 nan 8.370 nan 0.000 0.520 90 S N 0.796 116.582 115.700 0.143 0.000 2.515 90 S HA 0.428 4.897 4.470 -0.001 0.000 0.285 90 S C 0.321 174.958 174.600 0.061 0.000 1.265 90 S CA -0.187 58.090 58.200 0.130 0.000 1.079 90 S CB 0.923 64.200 63.200 0.128 0.000 0.877 90 S HN 0.370 nan 8.310 nan 0.000 0.493 91 A N 3.261 126.117 122.820 0.060 0.000 2.456 91 A HA 0.599 4.918 4.320 -0.001 0.000 0.294 91 A C -1.414 176.081 177.584 -0.148 0.000 1.057 91 A CA -0.721 51.236 52.037 -0.134 0.000 0.623 91 A CB 0.546 19.321 19.000 -0.374 0.000 1.338 91 A HN 0.520 nan 8.150 nan 0.000 0.464 92 V N 0.702 120.453 119.914 -0.271 0.000 2.427 92 V HA 0.514 4.633 4.120 -0.001 0.000 0.286 92 V C -1.274 174.526 176.094 -0.490 0.000 1.034 92 V CA -0.114 62.016 62.300 -0.284 0.000 0.893 92 V CB 0.936 32.574 31.823 -0.309 0.000 0.982 92 V HN 0.650 nan 8.190 nan 0.000 0.452 93 Y N 3.941 124.111 120.300 -0.217 0.000 2.328 93 Y HA 0.555 5.105 4.550 -0.001 0.000 0.337 93 Y C -0.370 175.477 175.900 -0.090 0.000 0.966 93 Y CA -0.615 57.443 58.100 -0.070 0.000 1.136 93 Y CB 1.197 39.671 38.460 0.022 0.000 1.170 93 Y HN 0.521 nan 8.280 nan 0.000 0.470 94 Y N 2.374 122.828 120.300 0.256 0.000 2.360 94 Y HA 0.475 5.024 4.550 -0.001 0.000 0.337 94 Y C 0.369 176.121 175.900 -0.247 0.000 1.039 94 Y CA -1.069 57.084 58.100 0.088 0.000 1.109 94 Y CB 1.194 39.781 38.460 0.212 0.000 1.201 94 Y HN 0.727 nan 8.280 nan 0.000 0.458 95 c N 1.598 119.923 118.600 -0.458 0.000 2.366 95 c HA 0.993 5.563 4.570 -0.001 0.000 0.345 95 c C -0.090 173.464 174.090 -0.894 0.000 1.209 95 c CA -0.544 55.036 56.329 -1.248 0.000 2.050 95 c CB 0.030 41.392 42.510 -1.915 0.000 2.359 95 c HN 0.974 nan 8.230 nan 0.000 0.527 96 A N 3.395 125.527 122.820 -1.148 0.000 2.498 96 A HA 0.891 5.210 4.320 -0.001 0.000 0.298 96 A C -0.712 176.568 177.584 -0.506 0.000 1.075 96 A CA -0.707 50.738 52.037 -0.986 0.000 0.714 96 A CB 1.138 19.042 19.000 -1.827 0.000 1.299 96 A HN 1.736 nan 8.150 nan 0.000 0.407 97 I N -0.885 119.649 120.570 -0.060 0.000 2.646 97 I HA 0.984 5.153 4.170 -0.001 0.000 0.299 97 I C -0.864 175.506 176.117 0.421 0.000 1.036 97 I CA -0.888 60.531 61.300 0.199 0.000 1.074 97 I CB 1.969 40.119 38.000 0.250 0.000 1.258 97 I HN 0.777 nan 8.210 nan 0.000 0.430 98 F N 4.197 124.272 119.950 0.208 0.000 2.631 98 F HA 0.623 5.150 4.527 -0.001 0.000 0.308 98 F C -1.279 174.360 175.800 -0.268 0.000 1.097 98 F CA -0.689 57.258 58.000 -0.089 0.000 0.952 98 F CB 1.316 40.340 39.000 0.040 0.000 1.307 98 F HN 0.635 nan 8.300 nan 0.000 0.450 99 Y N 3.128 122.997 120.300 -0.718 0.000 2.965 99 Y HA 0.327 4.877 4.550 -0.001 0.000 0.242 99 Y C 0.273 176.049 175.900 -0.206 0.000 1.078 99 Y CA 0.019 57.794 58.100 -0.541 0.000 1.288 99 Y CB -0.038 37.955 38.460 -0.779 0.000 1.459 99 Y HN 0.734 nan 8.280 nan 0.000 0.438 100 F N 1.534 121.539 119.950 0.091 0.000 1.418 100 F HA -0.140 4.386 4.527 -0.001 0.000 0.082 100 F C -0.856 175.048 175.800 0.173 0.000 0.177 100 F CA 0.524 58.579 58.000 0.092 0.000 0.326 100 F CB -0.928 38.086 39.000 0.023 0.000 0.719 100 F HN 0.259 nan 8.300 nan 0.000 0.661 101 D N 1.545 122.234 120.400 0.481 0.000 2.375 101 D HA 0.340 4.979 4.640 -0.001 0.000 0.241 101 D C -2.090 174.533 176.300 0.538 0.000 1.361 101 D CA -0.330 53.956 54.000 0.477 0.000 0.995 101 D CB 0.383 41.375 40.800 0.319 0.000 1.312 101 D HN 0.658 nan 8.370 nan 0.000 0.576 102 Y N 2.582 123.132 120.300 0.416 0.000 2.364 102 Y HA 0.602 5.152 4.550 -0.001 0.000 0.340 102 Y C -1.158 174.894 175.900 0.254 0.000 0.975 102 Y CA -0.727 57.553 58.100 0.300 0.000 1.089 102 Y CB 0.956 39.478 38.460 0.104 0.000 1.192 102 Y HN 0.278 nan 8.280 nan 0.000 0.454 103 W N 3.397 124.508 121.300 -0.316 0.000 2.570 103 W HA 0.651 5.311 4.660 -0.001 0.000 0.337 103 W C 0.338 176.804 176.519 -0.089 0.000 1.067 103 W CA -1.078 56.137 57.345 -0.217 0.000 1.229 103 W CB 1.200 30.462 29.460 -0.330 0.000 1.355 103 W HN 0.754 nan 8.180 nan 0.000 0.555 104 G N 1.045 109.951 108.800 0.176 0.000 2.599 104 G HA2 0.107 4.067 3.960 -0.001 0.000 0.264 104 G HA3 0.107 4.067 3.960 -0.001 0.000 0.264 104 G C 0.481 175.552 174.900 0.285 0.000 1.200 104 G CA -0.393 44.816 45.100 0.182 0.000 0.896 104 G HN 0.449 nan 8.290 nan 0.000 0.536 105 Q N -0.220 119.708 119.800 0.213 0.000 2.364 105 Q HA 0.110 4.450 4.340 -0.001 0.000 0.207 105 Q C 1.384 177.537 176.000 0.256 0.000 0.970 105 Q CA 1.003 56.937 55.803 0.218 0.000 0.888 105 Q CB -0.395 28.418 28.738 0.124 0.000 0.951 105 Q HN 1.237 nan 8.270 nan 0.000 0.469 106 G N 0.068 108.972 108.800 0.173 0.000 2.675 106 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.686 106 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.686 106 G C -0.791 174.062 174.900 -0.078 0.000 1.215 106 G CA -0.399 44.600 45.100 -0.167 0.000 0.777 106 G HN 0.050 nan 8.290 nan 0.000 0.638 107 T N 1.871 116.382 114.554 -0.071 0.000 2.840 107 T HA 0.635 4.985 4.350 -0.001 0.000 0.287 107 T C 0.313 175.023 174.700 0.017 0.000 0.991 107 T CA -0.084 62.019 62.100 0.006 0.000 0.964 107 T CB 1.446 70.354 68.868 0.065 0.000 0.954 107 T HN 0.785 nan 8.240 nan 0.000 0.438 108 T N 3.368 117.915 114.554 -0.012 0.000 2.761 108 T HA 0.431 4.781 4.350 -0.001 0.000 0.296 108 T C 0.085 174.801 174.700 0.027 0.000 0.934 108 T CA -0.402 61.699 62.100 0.002 0.000 1.091 108 T CB 0.480 69.329 68.868 -0.032 0.000 0.896 108 T HN 0.304 nan 8.240 nan 0.000 0.515 109 V N 4.215 124.188 119.914 0.099 0.000 2.448 109 V HA 0.486 4.606 4.120 -0.001 0.000 0.295 109 V C 0.214 176.353 176.094 0.074 0.000 1.025 109 V CA -0.740 61.606 62.300 0.076 0.000 0.859 109 V CB 1.960 33.849 31.823 0.110 0.000 0.988 109 V HN 0.938 nan 8.190 nan 0.000 0.431 110 T N 4.126 118.694 114.554 0.024 0.000 2.809 110 T HA 0.469 4.819 4.350 -0.001 0.000 0.284 110 T C -0.380 174.356 174.700 0.060 0.000 0.992 110 T CA -0.382 61.745 62.100 0.044 0.000 0.957 110 T CB 1.543 70.392 68.868 -0.033 0.000 0.942 110 T HN 0.322 nan 8.240 nan 0.000 0.439 111 V N 3.453 123.427 119.914 0.101 0.000 2.364 111 V HA 0.697 4.817 4.120 -0.001 0.000 0.272 111 V C 0.242 176.421 176.094 0.143 0.000 1.036 111 V CA -0.229 62.131 62.300 0.100 0.000 0.880 111 V CB 1.005 32.882 31.823 0.090 0.000 0.991 111 V HN 0.920 nan 8.190 nan 0.000 0.460 112 S N 2.643 118.435 115.700 0.154 0.000 2.550 112 S HA 0.398 4.867 4.470 -0.001 0.000 0.270 112 S C 0.819 175.514 174.600 0.157 0.000 1.145 112 S CA 0.114 58.438 58.200 0.207 0.000 0.852 112 S CB 2.207 65.657 63.200 0.418 0.000 1.119 112 S HN 0.895 nan 8.310 nan 0.000 0.465 113 S N 2.113 117.887 115.700 0.123 0.000 2.501 113 S HA 0.405 4.874 4.470 -0.001 0.000 0.220 113 S C 0.878 175.535 174.600 0.096 0.000 0.997 113 S CA 0.323 58.575 58.200 0.087 0.000 0.919 113 S CB -0.271 62.960 63.200 0.052 0.000 0.778 113 S HN 1.067 nan 8.310 nan 0.000 0.523 114 A N 1.820 124.717 122.820 0.128 0.000 2.332 114 A HA 0.665 4.984 4.320 -0.001 0.000 0.258 114 A C 0.459 178.178 177.584 0.225 0.000 1.087 114 A CA -0.496 51.611 52.037 0.117 0.000 0.802 114 A CB 0.311 19.293 19.000 -0.029 0.000 1.042 114 A HN 0.448 nan 8.150 nan 0.000 0.489 115 S N 0.114 115.922 115.700 0.180 0.000 2.632 115 S HA 0.507 4.977 4.470 -0.001 0.000 0.271 115 S C 0.532 175.310 174.600 0.297 0.000 1.260 115 S CA -0.176 58.139 58.200 0.190 0.000 1.010 115 S CB 0.888 64.159 63.200 0.119 0.000 0.965 115 S HN 0.962 nan 8.310 nan 0.000 0.534 116 T N -0.037 114.660 114.554 0.238 0.000 2.900 116 T HA 0.331 4.681 4.350 -0.001 0.000 0.307 116 T C -0.339 174.519 174.700 0.263 0.000 1.065 116 T CA -0.551 61.714 62.100 0.275 0.000 1.105 116 T CB 0.214 69.191 68.868 0.182 0.000 0.979 116 T HN 0.591 nan 8.240 nan 0.000 0.544 117 K N 0.771 121.354 120.400 0.305 0.000 2.565 117 K HA 0.476 4.796 4.320 -0.001 0.000 0.249 117 K C 0.117 176.807 176.600 0.151 0.000 0.958 117 K CA -0.688 55.720 56.287 0.203 0.000 0.806 117 K CB 1.729 34.335 32.500 0.176 0.000 1.194 117 K HN 0.941 nan 8.250 nan 0.000 0.434 118 G N 4.044 112.904 108.800 0.100 0.000 2.527 118 G HA2 0.282 4.241 3.960 -0.001 0.000 0.248 118 G HA3 0.282 4.241 3.960 -0.001 0.000 0.248 118 G C -2.379 172.497 174.900 -0.040 0.000 1.231 118 G CA -0.864 44.242 45.100 0.010 0.000 0.838 118 G HN 0.396 nan 8.290 nan 0.000 0.570 119 P HA 0.219 nan 4.420 nan 0.000 0.276 119 P C -0.385 176.847 177.300 -0.113 0.000 1.244 119 P CA -0.340 62.725 63.100 -0.059 0.000 0.801 119 P CB 1.357 32.968 31.700 -0.148 0.000 1.006 120 S N 0.296 115.899 115.700 -0.161 0.000 2.541 120 S HA 0.402 4.871 4.470 -0.001 0.000 0.283 120 S C -0.111 174.138 174.600 -0.584 0.000 1.196 120 S CA -0.605 57.354 58.200 -0.402 0.000 1.062 120 S CB 0.856 63.774 63.200 -0.471 0.000 1.009 120 S HN 0.222 nan 8.310 nan 0.000 0.502 121 V N 4.269 123.789 119.914 -0.657 0.000 2.349 121 V HA 0.450 4.570 4.120 -0.001 0.000 0.284 121 V C -1.267 174.549 176.094 -0.464 0.000 1.014 121 V CA -0.541 61.487 62.300 -0.454 0.000 0.826 121 V CB 0.038 31.720 31.823 -0.236 0.000 1.009 121 V HN 0.712 nan 8.190 nan 0.000 0.431 122 F N 6.232 126.203 119.950 0.035 0.000 2.450 122 F HA 0.670 5.197 4.527 -0.001 0.000 0.332 122 F C -2.030 173.805 175.800 0.058 0.000 1.093 122 F CA -3.153 54.872 58.000 0.041 0.000 1.003 122 F CB 1.458 40.482 39.000 0.040 0.000 1.151 122 F HN 0.253 nan 8.300 nan 0.000 0.474 123 P HA 0.252 nan 4.420 nan 0.000 0.279 123 P C -0.896 176.513 177.300 0.182 0.000 1.239 123 P CA -0.254 62.963 63.100 0.195 0.000 0.789 123 P CB 1.258 33.057 31.700 0.165 0.000 0.933 124 L N 2.320 123.651 121.223 0.180 0.000 2.315 124 L HA 0.411 4.750 4.340 -0.001 0.000 0.278 124 L C 0.910 177.844 176.870 0.107 0.000 1.088 124 L CA -0.757 54.163 54.840 0.134 0.000 0.899 124 L CB 0.316 42.457 42.059 0.136 0.000 1.277 124 L HN 0.366 nan 8.230 nan 0.000 0.431 125 A N 5.746 128.618 122.820 0.087 0.000 2.492 125 A HA 0.465 4.784 4.320 -0.001 0.000 0.254 125 A C -2.070 175.538 177.584 0.041 0.000 1.091 125 A CA -0.971 51.108 52.037 0.069 0.000 0.768 125 A CB -0.397 18.640 19.000 0.063 0.000 1.028 125 A HN 0.373 nan 8.150 nan 0.000 0.498 126 P HA 0.322 nan 4.420 nan 0.000 0.271 126 P C -0.427 176.880 177.300 0.011 0.000 1.218 126 P CA 0.004 63.105 63.100 0.001 0.000 0.780 126 P CB 1.098 32.784 31.700 -0.024 0.000 0.901 127 S N -0.744 114.959 115.700 0.006 0.000 2.615 127 S HA 0.170 4.640 4.470 -0.001 0.000 0.268 127 S C 0.964 175.566 174.600 0.004 0.000 1.146 127 S CA -0.432 57.773 58.200 0.009 0.000 0.818 127 S CB 0.618 63.825 63.200 0.012 0.000 1.111 127 S HN 0.383 nan 8.310 nan 0.000 0.465 128 S N 0.287 115.990 115.700 0.005 0.000 2.443 128 S HA -0.213 4.256 4.470 -0.001 0.000 0.246 128 S C 1.143 175.744 174.600 0.001 0.000 1.058 128 S CA 1.726 59.928 58.200 0.003 0.000 1.028 128 S CB -0.416 62.787 63.200 0.004 0.000 0.821 128 S HN 0.531 nan 8.310 nan 0.000 0.484 129 K N 0.750 121.151 120.400 0.002 0.000 2.372 129 K HA 0.259 4.578 4.320 -0.001 0.000 0.200 129 K C 1.025 177.625 176.600 -0.000 0.000 1.022 129 K CA 0.483 56.770 56.287 0.001 0.000 1.125 129 K CB 0.413 32.914 32.500 0.001 0.000 0.855 129 K HN 0.406 nan 8.250 nan 0.000 0.524 130 S N -0.625 115.073 115.700 -0.002 0.000 2.843 130 S HA 0.090 4.559 4.470 -0.001 0.000 0.249 130 S C -0.129 174.462 174.600 -0.015 0.000 1.047 130 S CA -0.461 57.735 58.200 -0.007 0.000 1.042 130 S CB -0.043 63.154 63.200 -0.006 0.000 0.936 130 S HN 0.082 nan 8.310 nan 0.000 0.531 131 T N -0.291 114.257 114.554 -0.011 0.000 2.949 131 T HA 0.604 4.953 4.350 -0.001 0.000 0.300 131 T C -0.847 173.848 174.700 -0.009 0.000 0.988 131 T CA -0.404 61.688 62.100 -0.013 0.000 0.993 131 T CB 1.410 70.272 68.868 -0.010 0.000 0.984 131 T HN 0.015 nan 8.240 nan 0.000 0.442 132 S N 3.585 119.279 115.700 -0.010 0.000 2.434 132 S HA 0.663 5.133 4.470 -0.001 0.000 0.318 132 S C 1.353 175.949 174.600 -0.006 0.000 1.062 132 S CA 0.078 58.274 58.200 -0.006 0.000 1.116 132 S CB 0.369 63.566 63.200 -0.005 0.000 0.977 132 S HN 1.583 nan 8.310 nan 0.000 0.480 133 G N 3.852 112.650 108.800 -0.004 0.000 2.557 133 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.292 133 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.292 133 G C 0.903 175.801 174.900 -0.003 0.000 1.162 133 G CA 0.086 45.184 45.100 -0.003 0.000 0.964 133 G HN 1.039 nan 8.290 nan 0.000 0.541 134 G N -0.231 108.567 108.800 -0.004 0.000 2.939 134 G HA2 0.428 4.388 3.960 -0.001 0.000 0.210 134 G HA3 0.428 4.388 3.960 -0.001 0.000 0.210 134 G C 0.614 175.509 174.900 -0.009 0.000 1.160 134 G CA 1.563 46.661 45.100 -0.003 0.000 0.770 134 G HN 0.914 nan 8.290 nan 0.000 0.543 135 T N 1.179 115.725 114.554 -0.013 0.000 2.799 135 T HA 0.639 4.989 4.350 -0.001 0.000 0.286 135 T C -0.152 174.529 174.700 -0.032 0.000 0.973 135 T CA -0.060 62.025 62.100 -0.024 0.000 1.035 135 T CB 1.646 70.501 68.868 -0.021 0.000 0.932 135 T HN 0.275 nan 8.240 nan 0.000 0.469 136 A N 2.283 125.071 122.820 -0.053 0.000 2.374 136 A HA 0.898 5.218 4.320 -0.001 0.000 0.317 136 A C -0.401 177.121 177.584 -0.102 0.000 1.094 136 A CA -0.867 51.131 52.037 -0.064 0.000 0.765 136 A CB 1.216 20.180 19.000 -0.061 0.000 1.268 136 A HN 0.979 nan 8.150 nan 0.000 0.438 137 A N 1.038 123.807 122.820 -0.084 0.000 2.337 137 A HA 0.824 5.144 4.320 -0.001 0.000 0.329 137 A C -0.563 176.955 177.584 -0.110 0.000 1.146 137 A CA -0.374 51.605 52.037 -0.097 0.000 0.800 137 A CB 0.484 19.462 19.000 -0.037 0.000 1.220 137 A HN 2.047 nan 8.150 nan 0.000 0.472 138 L N -0.637 120.486 121.223 -0.167 0.000 2.630 138 L HA 1.088 5.427 4.340 -0.001 0.000 0.258 138 L C -0.024 176.797 176.870 -0.083 0.000 1.072 138 L CA 0.092 54.863 54.840 -0.116 0.000 0.885 138 L CB 1.304 43.261 42.059 -0.171 0.000 1.502 138 L HN 1.528 nan 8.230 nan 0.000 0.406 139 G N -1.506 107.376 108.800 0.137 0.000 2.341 139 G HA2 0.521 4.481 3.960 -0.001 0.000 0.299 139 G HA3 0.521 4.481 3.960 -0.001 0.000 0.299 139 G C -2.052 173.144 174.900 0.493 0.000 1.274 139 G CA -0.124 45.231 45.100 0.424 0.000 0.853 139 G HN 0.847 nan 8.290 nan 0.000 0.493 140 c N -0.413 118.447 118.600 0.434 0.000 2.609 140 c HA 0.691 5.260 4.570 -0.001 0.000 0.313 140 c C -0.552 173.648 174.090 0.184 0.000 1.175 140 c CA -0.597 55.865 56.329 0.221 0.000 1.434 140 c CB 0.832 43.362 42.510 0.033 0.000 2.005 140 c HN 0.818 nan 8.230 nan 0.000 0.471 141 L N 4.764 126.085 121.223 0.163 0.000 2.257 141 L HA 0.618 4.958 4.340 -0.001 0.000 0.290 141 L C -0.487 176.438 176.870 0.092 0.000 1.044 141 L CA 0.192 55.128 54.840 0.161 0.000 0.810 141 L CB 0.911 43.105 42.059 0.224 0.000 1.193 141 L HN 0.510 nan 8.230 nan 0.000 0.425 142 V N 6.198 126.172 119.914 0.099 0.000 2.288 142 V HA 0.387 4.507 4.120 -0.001 0.000 0.266 142 V C 0.384 176.586 176.094 0.180 0.000 1.048 142 V CA -0.585 61.756 62.300 0.069 0.000 0.842 142 V CB 0.361 32.211 31.823 0.044 0.000 1.064 142 V HN 0.663 nan 8.190 nan 0.000 0.472 143 K N 2.719 123.183 120.400 0.107 0.000 2.164 143 K HA 0.374 4.693 4.320 -0.001 0.000 0.258 143 K C -0.732 175.950 176.600 0.136 0.000 0.951 143 K CA -0.583 55.789 56.287 0.142 0.000 0.844 143 K CB 1.103 33.710 32.500 0.178 0.000 1.099 143 K HN 0.669 nan 8.250 nan 0.000 0.435 144 D N 2.004 122.458 120.400 0.089 0.000 3.187 144 D HA -0.217 4.423 4.640 -0.001 0.000 0.244 144 D C -1.196 175.166 176.300 0.104 0.000 1.114 144 D CA 1.147 55.176 54.000 0.047 0.000 0.920 144 D CB -1.315 39.522 40.800 0.061 0.000 0.970 144 D HN 0.487 nan 8.370 nan 0.000 0.418 145 Y N -1.154 119.183 120.300 0.062 0.000 2.581 145 Y HA 0.811 5.360 4.550 -0.001 0.000 0.345 145 Y C -1.335 174.725 175.900 0.268 0.000 1.036 145 Y CA -1.745 56.353 58.100 -0.004 0.000 1.042 145 Y CB 1.715 39.993 38.460 -0.303 0.000 1.289 145 Y HN 0.004 nan 8.280 nan 0.000 0.471 146 F N 4.116 124.227 119.950 0.267 0.000 2.622 146 F HA 0.698 5.224 4.527 -0.001 0.000 0.318 146 F C -3.115 172.945 175.800 0.434 0.000 1.135 146 F CA -2.095 56.118 58.000 0.355 0.000 1.015 146 F CB 2.423 41.542 39.000 0.198 0.000 1.275 146 F HN 0.458 nan 8.300 nan 0.000 0.457 147 P HA 0.344 nan 4.420 nan 0.000 0.346 147 P C -1.070 176.298 177.300 0.112 0.000 1.263 147 P CA -0.264 62.563 63.100 -0.455 0.000 0.777 147 P CB 1.468 32.662 31.700 -0.843 0.000 1.541 148 E N 0.006 120.133 120.200 -0.122 0.000 2.371 148 E HA 0.256 4.605 4.350 -0.001 0.000 0.257 148 E C -1.810 174.755 176.600 -0.058 0.000 1.134 148 E CA -1.327 55.020 56.400 -0.088 0.000 0.919 148 E CB -0.270 29.262 29.700 -0.280 0.000 1.025 148 E HN 0.427 nan 8.360 nan 0.000 0.438 149 P HA 0.358 nan 4.420 nan 0.000 0.336 149 P C -1.033 176.256 177.300 -0.019 0.000 1.288 149 P CA -0.527 62.560 63.100 -0.023 0.000 0.766 149 P CB 1.057 32.734 31.700 -0.039 0.000 1.461 150 V N -0.623 119.245 119.914 -0.076 0.000 2.737 150 V HA 0.302 4.422 4.120 -0.001 0.000 0.298 150 V C -0.933 175.098 176.094 -0.105 0.000 1.163 150 V CA -0.342 61.862 62.300 -0.160 0.000 0.925 150 V CB 1.787 33.311 31.823 -0.499 0.000 1.037 150 V HN 0.739 nan 8.190 nan 0.000 0.433 151 T N 3.966 118.466 114.554 -0.091 0.000 2.837 151 T HA 0.781 5.130 4.350 -0.001 0.000 0.285 151 T C -0.516 174.130 174.700 -0.090 0.000 0.984 151 T CA -0.669 61.392 62.100 -0.066 0.000 1.049 151 T CB 1.757 70.595 68.868 -0.051 0.000 0.947 151 T HN 0.470 nan 8.240 nan 0.000 0.472 152 V N 2.947 122.818 119.914 -0.071 0.000 2.487 152 V HA 0.706 4.825 4.120 -0.001 0.000 0.298 152 V C 0.112 176.140 176.094 -0.111 0.000 1.028 152 V CA -0.763 61.459 62.300 -0.130 0.000 0.860 152 V CB 1.654 33.417 31.823 -0.099 0.000 0.991 152 V HN 1.221 nan 8.190 nan 0.000 0.427 153 S N 2.792 118.373 115.700 -0.199 0.000 2.671 153 S HA 0.825 5.295 4.470 -0.001 0.000 0.299 153 S C -1.663 172.796 174.600 -0.235 0.000 1.116 153 S CA -0.817 57.325 58.200 -0.097 0.000 0.912 153 S CB 1.902 65.076 63.200 -0.044 0.000 1.130 153 S HN 0.531 nan 8.310 nan 0.000 0.501 154 W N 0.699 122.016 121.300 0.028 0.000 2.683 154 W HA 0.522 5.181 4.660 -0.001 0.000 0.329 154 W C -0.313 176.236 176.519 0.050 0.000 1.037 154 W CA -0.259 57.119 57.345 0.054 0.000 1.232 154 W CB 0.999 30.505 29.460 0.076 0.000 1.390 154 W HN 0.852 nan 8.180 nan 0.000 0.465 155 N N 1.843 120.696 118.700 0.255 0.000 2.727 155 N HA -0.246 4.494 4.740 -0.001 0.000 0.249 155 N C 0.224 175.783 175.510 0.081 0.000 1.048 155 N CA 1.680 54.816 53.050 0.144 0.000 0.714 155 N CB -1.700 36.871 38.487 0.141 0.000 0.959 155 N HN 0.517 nan 8.380 nan 0.000 0.544 156 S N -3.591 112.138 115.700 0.048 0.000 3.561 156 S HA -0.136 4.334 4.470 -0.001 0.000 0.318 156 S C 1.433 176.054 174.600 0.034 0.000 1.181 156 S CA 1.673 59.885 58.200 0.021 0.000 0.916 156 S CB -1.590 61.616 63.200 0.011 0.000 0.966 156 S HN 1.749 nan 8.310 nan 0.000 0.550 157 G N -0.215 108.624 108.800 0.065 0.000 2.232 157 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.226 157 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.226 157 G C 0.908 175.850 174.900 0.071 0.000 0.996 157 G CA 0.857 45.996 45.100 0.065 0.000 0.626 157 G HN 1.708 nan 8.290 nan 0.000 0.509 158 A N -0.631 122.230 122.820 0.069 0.000 2.070 158 A HA 0.488 4.808 4.320 -0.001 0.000 0.220 158 A C 1.257 178.883 177.584 0.070 0.000 1.159 158 A CA 1.778 53.848 52.037 0.056 0.000 0.656 158 A CB -0.035 18.990 19.000 0.042 0.000 0.800 158 A HN 1.413 nan 8.150 nan 0.000 0.453 159 L N 0.435 121.727 121.223 0.115 0.000 2.294 159 L HA 0.510 4.849 4.340 -0.001 0.000 0.283 159 L C 0.718 177.649 176.870 0.101 0.000 1.015 159 L CA 0.771 55.680 54.840 0.116 0.000 0.831 159 L CB 1.583 43.751 42.059 0.181 0.000 1.217 159 L HN 0.259 nan 8.230 nan 0.000 0.420 160 T N -1.006 113.570 114.554 0.037 0.000 3.057 160 T HA 0.136 4.486 4.350 -0.001 0.000 0.254 160 T C 0.739 175.406 174.700 -0.055 0.000 0.965 160 T CA 0.502 62.607 62.100 0.010 0.000 0.978 160 T CB -0.185 68.691 68.868 0.012 0.000 1.169 160 T HN 0.551 nan 8.240 nan 0.000 0.489 161 S N 1.187 116.855 115.700 -0.054 0.000 2.498 161 S HA 0.461 4.930 4.470 -0.001 0.000 0.281 161 S C 1.557 176.078 174.600 -0.132 0.000 1.265 161 S CA 0.643 58.794 58.200 -0.082 0.000 1.071 161 S CB -0.297 62.874 63.200 -0.048 0.000 0.894 161 S HN 1.532 nan 8.310 nan 0.000 0.491 162 G N 2.731 111.415 108.800 -0.193 0.000 2.213 162 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.236 162 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.236 162 G C 0.066 174.735 174.900 -0.385 0.000 0.991 162 G CA -0.092 44.865 45.100 -0.238 0.000 0.629 162 G HN 1.157 nan 8.290 nan 0.000 0.517 163 V N 3.227 122.915 119.914 -0.377 0.000 2.555 163 V HA 0.453 4.573 4.120 -0.001 0.000 0.286 163 V C 0.245 176.056 176.094 -0.471 0.000 1.044 163 V CA -0.206 61.896 62.300 -0.331 0.000 1.026 163 V CB 1.074 32.819 31.823 -0.130 0.000 0.981 163 V HN 0.357 nan 8.190 nan 0.000 0.480 164 H N 2.504 121.526 119.070 -0.081 0.000 2.658 164 H HA 0.412 4.968 4.556 -0.001 0.000 0.337 164 H C -0.476 174.764 175.328 -0.146 0.000 1.009 164 H CA -0.426 55.507 56.048 -0.193 0.000 1.231 164 H CB 2.055 31.613 29.762 -0.339 0.000 1.508 164 H HN 0.528 nan 8.280 nan 0.000 0.517 165 T N 5.168 119.701 114.554 -0.034 0.000 2.842 165 T HA 0.261 4.610 4.350 -0.001 0.000 0.308 165 T C 0.226 174.942 174.700 0.027 0.000 1.041 165 T CA -0.545 61.603 62.100 0.080 0.000 0.964 165 T CB -0.112 68.829 68.868 0.123 0.000 0.972 165 T HN 0.203 nan 8.240 nan 0.000 0.460 166 F N 4.672 124.706 119.950 0.141 0.000 2.506 166 F HA 0.287 4.813 4.527 -0.001 0.000 0.351 166 F C -1.277 174.590 175.800 0.112 0.000 1.136 166 F CA -1.940 56.129 58.000 0.115 0.000 1.298 166 F CB 0.113 39.175 39.000 0.104 0.000 1.145 166 F HN 0.326 nan 8.300 nan 0.000 0.593 167 P HA 0.028 nan 4.420 nan 0.000 0.265 167 P C -0.756 176.681 177.300 0.228 0.000 1.187 167 P CA -0.231 62.987 63.100 0.197 0.000 0.766 167 P CB 0.310 32.110 31.700 0.167 0.000 0.820 168 A N 3.097 126.043 122.820 0.210 0.000 2.483 168 A HA 0.355 4.674 4.320 -0.001 0.000 0.238 168 A C 0.027 177.761 177.584 0.250 0.000 1.070 168 A CA 0.002 52.186 52.037 0.245 0.000 0.770 168 A CB 0.025 19.157 19.000 0.220 0.000 1.008 168 A HN 0.398 nan 8.150 nan 0.000 0.497 169 V N 3.097 123.145 119.914 0.223 0.000 2.789 169 V HA 0.345 4.464 4.120 -0.001 0.000 0.311 169 V C -0.061 176.085 176.094 0.088 0.000 1.073 169 V CA -0.533 61.859 62.300 0.153 0.000 0.921 169 V CB 1.857 33.732 31.823 0.087 0.000 1.009 169 V HN 0.830 nan 8.190 nan 0.000 0.426 170 L N 3.622 124.836 121.223 -0.015 0.000 2.371 170 L HA 0.434 4.774 4.340 -0.001 0.000 0.272 170 L C 0.324 177.116 176.870 -0.130 0.000 1.124 170 L CA 0.006 54.727 54.840 -0.198 0.000 0.816 170 L CB 1.160 43.065 42.059 -0.257 0.000 1.129 170 L HN 0.695 nan 8.230 nan 0.000 0.448 171 Q N 0.661 120.368 119.800 -0.155 0.000 2.207 171 Q HA 0.270 4.609 4.340 -0.001 0.000 0.237 171 Q C 0.936 176.870 176.000 -0.110 0.000 0.998 171 Q CA -0.602 55.140 55.803 -0.102 0.000 0.951 171 Q CB 1.314 30.004 28.738 -0.080 0.000 1.213 171 Q HN 0.703 nan 8.270 nan 0.000 0.499 172 S N -0.184 115.468 115.700 -0.080 0.000 2.447 172 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 172 S C 1.791 176.337 174.600 -0.090 0.000 1.006 172 S CA 1.204 59.358 58.200 -0.076 0.000 0.957 172 S CB -0.302 62.865 63.200 -0.054 0.000 0.773 172 S HN 0.667 nan 8.310 nan 0.000 0.507 173 S N 0.939 116.582 115.700 -0.096 0.000 2.489 173 S HA 0.343 4.813 4.470 -0.001 0.000 0.228 173 S C 1.733 176.240 174.600 -0.155 0.000 0.995 173 S CA 0.562 58.700 58.200 -0.103 0.000 0.934 173 S CB -0.571 62.580 63.200 -0.081 0.000 0.771 173 S HN 1.075 nan 8.310 nan 0.000 0.522 174 G N 0.138 108.819 108.800 -0.198 0.000 2.175 174 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 174 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 174 G C -0.224 174.447 174.900 -0.382 0.000 0.982 174 G CA 0.140 45.069 45.100 -0.285 0.000 0.641 174 G HN 0.408 nan 8.290 nan 0.000 0.527 175 L N 0.130 121.180 121.223 -0.288 0.000 2.375 175 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 175 L C 0.570 177.247 176.870 -0.322 0.000 1.058 175 L CA -1.862 52.833 54.840 -0.241 0.000 0.803 175 L CB 0.478 42.469 42.059 -0.113 0.000 1.212 175 L HN 0.133 nan 8.230 nan 0.000 0.451 176 Y N -0.134 119.966 120.300 -0.333 0.000 2.316 176 Y HA 0.560 5.110 4.550 -0.001 0.000 0.324 176 Y C 0.688 176.274 175.900 -0.523 0.000 1.267 176 Y CA 0.139 57.943 58.100 -0.493 0.000 1.311 176 Y CB 1.589 39.553 38.460 -0.827 0.000 1.267 176 Y HN 0.510 nan 8.280 nan 0.000 0.516 177 S N 1.526 117.192 115.700 -0.057 0.000 2.541 177 S HA 0.797 5.267 4.470 -0.001 0.000 0.271 177 S C -1.855 172.860 174.600 0.190 0.000 1.133 177 S CA -0.672 57.577 58.200 0.082 0.000 0.876 177 S CB 0.966 64.202 63.200 0.060 0.000 1.105 177 S HN 0.539 nan 8.310 nan 0.000 0.470 178 L N 0.082 121.460 121.223 0.258 0.000 2.568 178 L HA 0.925 5.264 4.340 -0.001 0.000 0.257 178 L C -0.762 176.235 176.870 0.211 0.000 1.024 178 L CA -0.471 54.513 54.840 0.240 0.000 0.854 178 L CB 1.473 43.711 42.059 0.298 0.000 1.460 178 L HN 0.433 nan 8.230 nan 0.000 0.409 179 S N -0.054 115.785 115.700 0.232 0.000 2.566 179 S HA 0.825 5.295 4.470 -0.001 0.000 0.298 179 S C -1.072 173.778 174.600 0.418 0.000 1.083 179 S CA -0.499 57.853 58.200 0.254 0.000 0.978 179 S CB 1.674 64.959 63.200 0.142 0.000 1.073 179 S HN 0.912 nan 8.310 nan 0.000 0.491 180 S N 2.135 118.069 115.700 0.390 0.000 2.605 180 S HA 0.712 5.182 4.470 -0.001 0.000 0.308 180 S C -0.711 174.217 174.600 0.546 0.000 1.113 180 S CA -0.607 57.877 58.200 0.472 0.000 1.049 180 S CB 0.358 63.815 63.200 0.428 0.000 1.001 180 S HN 0.735 nan 8.310 nan 0.000 0.480 181 V N 2.686 122.842 119.914 0.403 0.000 2.960 181 V HA 0.988 5.107 4.120 -0.001 0.000 0.315 181 V C -0.524 175.506 176.094 -0.106 0.000 1.087 181 V CA -0.707 61.703 62.300 0.184 0.000 0.982 181 V CB 1.500 33.457 31.823 0.224 0.000 1.039 181 V HN 0.714 nan 8.190 nan 0.000 0.437 182 V N 1.516 121.199 119.914 -0.385 0.000 2.876 182 V HA 0.709 4.828 4.120 -0.001 0.000 0.312 182 V C -0.178 175.709 176.094 -0.344 0.000 1.085 182 V CA 0.071 62.070 62.300 -0.502 0.000 0.945 182 V CB 2.575 33.828 31.823 -0.951 0.000 1.017 182 V HN 1.208 nan 8.190 nan 0.000 0.428 183 T N 4.802 119.208 114.554 -0.248 0.000 2.794 183 T HA 0.731 5.081 4.350 -0.001 0.000 0.280 183 T C -0.779 173.804 174.700 -0.195 0.000 0.987 183 T CA -0.107 61.889 62.100 -0.173 0.000 0.993 183 T CB 1.085 69.908 68.868 -0.076 0.000 0.939 183 T HN 1.172 nan 8.240 nan 0.000 0.449 184 V N 2.575 122.377 119.914 -0.186 0.000 3.147 184 V HA 0.723 4.842 4.120 -0.001 0.000 0.306 184 V C -3.081 172.970 176.094 -0.071 0.000 1.209 184 V CA -3.196 59.017 62.300 -0.144 0.000 1.023 184 V CB 1.652 33.316 31.823 -0.264 0.000 1.059 184 V HN 0.502 nan 8.190 nan 0.000 0.435 185 P HA 0.112 nan 4.420 nan 0.000 0.262 185 P C 1.093 178.397 177.300 0.006 0.000 1.199 185 P CA 0.791 63.891 63.100 0.001 0.000 0.763 185 P CB 0.906 32.619 31.700 0.022 0.000 0.790 186 S N 1.558 117.256 115.700 -0.003 0.000 2.469 186 S HA -0.131 4.339 4.470 -0.001 0.000 0.238 186 S C 1.474 176.086 174.600 0.021 0.000 0.998 186 S CA 1.437 59.638 58.200 0.002 0.000 0.957 186 S CB -0.795 62.403 63.200 -0.003 0.000 0.764 186 S HN 0.329 nan 8.310 nan 0.000 0.514 187 S N 1.710 117.424 115.700 0.024 0.000 2.446 187 S HA 0.003 4.473 4.470 -0.001 0.000 0.225 187 S C 2.143 176.769 174.600 0.043 0.000 1.016 187 S CA 0.855 59.072 58.200 0.028 0.000 0.943 187 S CB -0.308 62.904 63.200 0.021 0.000 0.786 187 S HN 0.884 nan 8.310 nan 0.000 0.508 188 S N 1.902 117.639 115.700 0.062 0.000 2.453 188 S HA 0.031 4.500 4.470 -0.001 0.000 0.231 188 S C 1.685 176.364 174.600 0.130 0.000 1.005 188 S CA 0.246 58.501 58.200 0.092 0.000 0.949 188 S CB -0.517 62.763 63.200 0.132 0.000 0.774 188 S HN 0.209 nan 8.310 nan 0.000 0.510 189 L N 2.160 123.462 121.223 0.133 0.000 2.230 189 L HA -0.047 4.293 4.340 -0.001 0.000 0.217 189 L C 1.860 178.801 176.870 0.119 0.000 1.090 189 L CA 1.621 56.550 54.840 0.149 0.000 0.771 189 L CB -1.290 40.818 42.059 0.080 0.000 0.892 189 L HN 0.628 nan 8.230 nan 0.000 0.438 190 G N -3.491 105.355 108.800 0.076 0.000 4.433 190 G HA2 0.393 4.353 3.960 -0.001 0.000 0.304 190 G HA3 0.393 4.353 3.960 -0.001 0.000 0.304 190 G C 0.585 175.502 174.900 0.029 0.000 1.254 190 G CA 0.535 45.664 45.100 0.049 0.000 0.999 190 G HN 0.359 nan 8.290 nan 0.000 0.576 191 T N -1.422 113.143 114.554 0.019 0.000 3.469 191 T HA 0.151 4.500 4.350 -0.001 0.000 0.242 191 T C 0.642 175.311 174.700 -0.052 0.000 0.994 191 T CA -0.199 61.895 62.100 -0.010 0.000 1.152 191 T CB 0.171 69.037 68.868 -0.004 0.000 1.205 191 T HN 0.268 nan 8.240 nan 0.000 0.372 192 Q N 3.640 123.372 119.800 -0.113 0.000 2.293 192 Q HA 0.431 4.771 4.340 -0.001 0.000 0.261 192 Q C -0.440 175.337 176.000 -0.373 0.000 0.960 192 Q CA -0.520 55.151 55.803 -0.220 0.000 0.882 192 Q CB 1.401 29.985 28.738 -0.256 0.000 1.275 192 Q HN 0.437 nan 8.270 nan 0.000 0.445 193 T N 1.124 115.531 114.554 -0.246 0.000 2.900 193 T HA 0.259 4.608 4.350 -0.001 0.000 0.307 193 T C -0.588 173.930 174.700 -0.304 0.000 1.065 193 T CA -0.025 61.975 62.100 -0.167 0.000 1.105 193 T CB 0.144 68.986 68.868 -0.044 0.000 0.979 193 T HN 0.478 nan 8.240 nan 0.000 0.544 194 Y N 1.390 121.762 120.300 0.120 0.000 2.345 194 Y HA 0.570 5.120 4.550 -0.001 0.000 0.331 194 Y C -0.078 175.992 175.900 0.283 0.000 0.959 194 Y CA -1.276 56.950 58.100 0.209 0.000 1.204 194 Y CB 1.056 39.622 38.460 0.177 0.000 1.135 194 Y HN 0.577 nan 8.280 nan 0.000 0.477 195 I N 3.768 124.579 120.570 0.402 0.000 2.406 195 I HA 0.429 4.599 4.170 -0.001 0.000 0.290 195 I C -0.478 175.655 176.117 0.025 0.000 0.999 195 I CA -0.839 60.577 61.300 0.193 0.000 1.124 195 I CB 1.222 39.269 38.000 0.078 0.000 1.289 195 I HN 0.577 nan 8.210 nan 0.000 0.441 196 c N 2.589 120.953 118.600 -0.393 0.000 2.330 196 c HA 0.637 5.206 4.570 -0.001 0.000 0.344 196 c C -0.200 173.596 174.090 -0.491 0.000 1.273 196 c CA -0.820 54.910 56.329 -0.998 0.000 1.879 196 c CB -0.327 41.261 42.510 -1.537 0.000 2.376 196 c HN 0.787 nan 8.230 nan 0.000 0.534 197 N N 2.011 120.457 118.700 -0.423 0.000 2.469 197 N HA 0.535 5.274 4.740 -0.001 0.000 0.253 197 N C -0.916 174.454 175.510 -0.234 0.000 0.970 197 N CA -0.349 52.556 53.050 -0.241 0.000 0.940 197 N CB 1.623 40.020 38.487 -0.152 0.000 1.128 197 N HN 0.655 nan 8.380 nan 0.000 0.503 198 V N 2.332 122.126 119.914 -0.199 0.000 2.370 198 V HA 0.373 4.493 4.120 -0.001 0.000 0.283 198 V C -0.176 175.842 176.094 -0.125 0.000 1.023 198 V CA -0.757 61.438 62.300 -0.175 0.000 0.857 198 V CB 1.100 32.812 31.823 -0.185 0.000 0.985 198 V HN 0.703 nan 8.190 nan 0.000 0.443 199 N N 2.002 120.637 118.700 -0.109 0.000 2.284 199 N HA 0.554 5.293 4.740 -0.001 0.000 0.300 199 N C -1.332 174.148 175.510 -0.051 0.000 1.047 199 N CA -0.641 52.364 53.050 -0.074 0.000 0.821 199 N CB 1.289 39.733 38.487 -0.071 0.000 1.337 199 N HN 0.847 nan 8.380 nan 0.000 0.482 200 H N 2.059 121.041 119.070 -0.147 0.000 2.917 200 H HA 0.291 4.846 4.556 -0.001 0.000 0.279 200 H C -0.007 175.262 175.328 -0.097 0.000 1.211 200 H CA -0.494 55.458 56.048 -0.160 0.000 1.534 200 H CB 0.657 30.299 29.762 -0.199 0.000 1.581 200 H HN 0.527 nan 8.280 nan 0.000 0.510 201 K N 3.373 123.579 120.400 -0.323 0.000 2.097 201 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 201 K C -1.025 175.410 176.600 -0.275 0.000 1.049 201 K CA 1.200 57.347 56.287 -0.235 0.000 0.933 201 K CB -0.674 31.724 32.500 -0.170 0.000 0.717 201 K HN 0.450 nan 8.250 nan 0.000 0.442 202 P HA -0.163 nan 4.420 nan 0.000 0.219 202 P C 1.023 178.235 177.300 -0.147 0.000 1.146 202 P CA 1.539 64.454 63.100 -0.308 0.000 0.808 202 P CB 0.078 31.537 31.700 -0.403 0.000 0.779 203 S N -3.772 111.868 115.700 -0.101 0.000 2.540 203 S HA 0.129 4.599 4.470 -0.001 0.000 0.222 203 S C 0.653 175.277 174.600 0.040 0.000 1.008 203 S CA -0.318 57.929 58.200 0.078 0.000 0.939 203 S CB -0.751 62.612 63.200 0.272 0.000 0.865 203 S HN -0.016 nan 8.310 nan 0.000 0.499 204 N N 1.231 119.921 118.700 -0.016 0.000 2.780 204 N HA -0.111 4.628 4.740 -0.001 0.000 0.248 204 N C -1.105 174.409 175.510 0.005 0.000 1.102 204 N CA 1.133 54.172 53.050 -0.017 0.000 0.697 204 N CB -1.931 36.548 38.487 -0.013 0.000 1.028 204 N HN 0.478 nan 8.380 nan 0.000 0.554 205 T N 0.825 115.398 114.554 0.032 0.000 2.733 205 T HA 0.547 4.897 4.350 -0.001 0.000 0.294 205 T C 0.389 175.086 174.700 -0.006 0.000 0.956 205 T CA -0.225 61.890 62.100 0.025 0.000 0.987 205 T CB 1.528 70.429 68.868 0.055 0.000 0.920 205 T HN 0.326 nan 8.240 nan 0.000 0.470 206 A N 4.081 126.886 122.820 -0.025 0.000 2.323 206 A HA 0.673 4.992 4.320 -0.001 0.000 0.305 206 A C -0.337 177.215 177.584 -0.052 0.000 1.275 206 A CA -0.619 51.393 52.037 -0.042 0.000 0.804 206 A CB 0.547 19.525 19.000 -0.038 0.000 1.152 206 A HN 0.664 nan 8.150 nan 0.000 0.487 207 V N 2.035 121.905 119.914 -0.074 0.000 2.547 207 V HA 0.469 4.589 4.120 -0.001 0.000 0.299 207 V C -0.786 175.252 176.094 -0.094 0.000 1.040 207 V CA -0.664 61.587 62.300 -0.082 0.000 0.913 207 V CB 1.830 33.590 31.823 -0.105 0.000 0.992 207 V HN 0.769 nan 8.190 nan 0.000 0.449 208 D N 3.010 123.365 120.400 -0.075 0.000 2.420 208 D HA 0.371 5.011 4.640 -0.001 0.000 0.255 208 D C -0.420 175.846 176.300 -0.057 0.000 1.185 208 D CA -0.531 53.423 54.000 -0.076 0.000 0.904 208 D CB 1.656 42.426 40.800 -0.050 0.000 1.102 208 D HN 0.318 nan 8.370 nan 0.000 0.534 209 K N 0.879 121.232 120.400 -0.078 0.000 2.211 209 K HA 0.681 5.000 4.320 -0.001 0.000 0.275 209 K C -0.705 175.903 176.600 0.014 0.000 1.024 209 K CA -0.648 55.619 56.287 -0.033 0.000 0.887 209 K CB 1.285 33.758 32.500 -0.046 0.000 1.084 209 K HN 0.319 nan 8.250 nan 0.000 0.463 210 A N 3.614 126.467 122.820 0.055 0.000 2.289 210 A HA 0.417 4.736 4.320 -0.001 0.000 0.298 210 A C -0.665 177.004 177.584 0.141 0.000 1.208 210 A CA -0.660 51.439 52.037 0.103 0.000 0.845 210 A CB 0.418 19.467 19.000 0.080 0.000 1.125 210 A HN 0.644 nan 8.150 nan 0.000 0.517 211 V N 2.710 122.755 119.914 0.218 0.000 2.347 211 V HA 0.655 4.774 4.120 -0.001 0.000 0.280 211 V C -0.443 175.769 176.094 0.197 0.000 1.021 211 V CA -0.378 62.052 62.300 0.217 0.000 0.847 211 V CB 0.863 32.857 31.823 0.284 0.000 0.990 211 V HN 0.889 nan 8.190 nan 0.000 0.444 212 E N 5.904 126.189 120.200 0.142 0.000 2.277 212 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 212 E C -2.886 173.768 176.600 0.091 0.000 0.901 212 E CA -2.407 54.065 56.400 0.120 0.000 0.782 212 E CB 1.458 31.216 29.700 0.096 0.000 1.228 212 E HN 0.495 nan 8.360 nan 0.000 0.424 213 P HA -0.126 nan 4.420 nan 0.000 0.264 213 P C -0.285 177.045 177.300 0.049 0.000 1.173 213 P CA 0.283 63.416 63.100 0.056 0.000 0.761 213 P CB 0.421 32.151 31.700 0.050 0.000 0.794 214 K N 2.181 122.605 120.400 0.040 0.000 2.401 214 K HA 0.263 4.583 4.320 -0.001 0.000 0.278 214 K C 0.013 176.630 176.600 0.028 0.000 1.018 214 K CA 0.491 56.799 56.287 0.034 0.000 0.981 214 K CB 0.284 32.800 32.500 0.027 0.000 0.933 214 K HN 0.389 nan 8.250 nan 0.000 0.477 215 S N 0.938 116.654 115.700 0.027 0.000 2.704 215 S HA 0.677 5.147 4.470 -0.001 0.000 0.296 215 S C -1.024 173.587 174.600 0.018 0.000 1.138 215 S CA -0.691 57.522 58.200 0.023 0.000 0.875 215 S CB 1.045 64.260 63.200 0.025 0.000 1.151 215 S HN 0.875 nan 8.310 nan 0.000 0.500 216 C N 0.000 119.309 119.300 0.015 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.025 59.018 0.012 0.000 1.963 216 C CB 0.000 27.746 27.740 0.010 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568