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 1prt_1_G DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.330 176.300 0.050 0.000 2.045 2 D CA 0.000 54.028 54.000 0.047 0.000 0.868 2 D CB 0.000 40.816 40.800 0.026 0.000 0.688 3 P HA 0.224 nan 4.420 nan 0.000 0.267 3 P C -2.432 174.830 177.300 -0.062 0.000 1.209 3 P CA -0.893 62.230 63.100 0.038 0.000 0.763 3 P CB -0.055 31.671 31.700 0.042 0.000 0.816 4 P HA -0.009 nan 4.420 nan 0.000 0.269 4 P C -0.165 176.984 177.300 -0.252 0.000 1.209 4 P CA 0.030 62.999 63.100 -0.219 0.000 0.776 4 P CB 1.078 32.567 31.700 -0.353 0.000 0.876 5 A N 2.758 125.462 122.820 -0.193 0.000 2.014 5 A HA 0.151 4.471 4.320 -0.000 0.000 0.210 5 A C 0.819 178.244 177.584 -0.265 0.000 1.188 5 A CA 1.017 52.934 52.037 -0.201 0.000 0.731 5 A CB -0.444 18.486 19.000 -0.117 0.000 0.858 5 A HN 0.588 nan 8.150 nan 0.000 0.464 6 T N 0.372 114.778 114.554 -0.247 0.000 2.829 6 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 6 T C -0.478 173.978 174.700 -0.405 0.000 0.999 6 T CA -0.086 61.821 62.100 -0.322 0.000 0.983 6 T CB 1.563 70.284 68.868 -0.246 0.000 0.968 6 T HN 0.729 nan 8.240 nan 0.000 0.446 7 V N 0.281 119.875 119.914 -0.532 0.000 3.040 7 V HA 0.834 4.953 4.120 -0.000 0.000 0.312 7 V C -1.877 173.852 176.094 -0.608 0.000 1.115 7 V CA -1.239 60.822 62.300 -0.397 0.000 0.998 7 V CB 1.478 33.197 31.823 -0.173 0.000 1.042 7 V HN 0.805 nan 8.190 nan 0.000 0.433 8 Y N 1.075 121.429 120.300 0.090 0.000 2.549 8 Y HA 0.928 5.478 4.550 -0.000 0.000 0.339 8 Y C 0.144 176.136 175.900 0.153 0.000 1.053 8 Y CA -0.916 57.268 58.100 0.140 0.000 1.105 8 Y CB 1.934 40.482 38.460 0.146 0.000 1.258 8 Y HN 0.835 nan 8.280 nan 0.000 0.478 9 R N 1.394 122.082 120.500 0.314 0.000 2.531 9 R HA 0.290 4.629 4.340 -0.000 0.000 0.293 9 R C -2.142 174.353 176.300 0.326 0.000 1.124 9 R CA -0.850 55.362 56.100 0.187 0.000 0.945 9 R CB 0.145 30.372 30.300 -0.122 0.000 1.195 9 R HN 0.655 nan 8.270 nan 0.000 0.433 10 Y N 3.151 123.598 120.300 0.246 0.000 2.346 10 Y HA 0.564 5.114 4.550 -0.000 0.000 0.330 10 Y C -0.745 175.333 175.900 0.296 0.000 1.178 10 Y CA 0.400 58.688 58.100 0.312 0.000 1.331 10 Y CB 0.936 39.600 38.460 0.340 0.000 1.253 10 Y HN 0.664 nan 8.280 nan 0.000 0.529 11 D N 1.709 121.820 120.400 -0.482 0.000 2.663 11 D HA 0.105 4.744 4.640 -0.000 0.000 0.233 11 D C -0.187 175.916 176.300 -0.328 0.000 1.240 11 D CA 0.137 53.937 54.000 -0.333 0.000 0.774 11 D CB 2.057 42.855 40.800 -0.004 0.000 1.443 11 D HN 0.579 nan 8.370 nan 0.000 0.441 12 S N 1.190 116.778 115.700 -0.187 0.000 2.501 12 S HA 0.146 4.616 4.470 -0.000 0.000 0.220 12 S C 0.915 175.437 174.600 -0.130 0.000 0.997 12 S CA -0.041 58.127 58.200 -0.053 0.000 0.919 12 S CB 0.226 63.453 63.200 0.045 0.000 0.778 12 S HN 0.298 nan 8.310 nan 0.000 0.523 13 R N 3.094 123.479 120.500 -0.190 0.000 2.537 13 R HA 0.297 4.636 4.340 -0.000 0.000 0.280 13 R C -2.484 173.468 176.300 -0.580 0.000 1.058 13 R CA -1.488 54.438 56.100 -0.289 0.000 1.057 13 R CB 0.230 30.379 30.300 -0.253 0.000 0.973 13 R HN 0.345 nan 8.270 nan 0.000 0.438 14 P HA 0.190 nan 4.420 nan 0.000 0.278 14 P C -2.388 174.591 177.300 -0.535 0.000 1.258 14 P CA -1.953 60.662 63.100 -0.809 0.000 0.811 14 P CB 1.045 32.524 31.700 -0.368 0.000 1.063 15 P HA -0.228 nan 4.420 nan 0.000 0.216 15 P C 1.616 178.564 177.300 -0.586 0.000 1.150 15 P CA 1.743 64.331 63.100 -0.854 0.000 0.843 15 P CB -0.146 30.895 31.700 -1.097 0.000 0.787 16 E N 0.779 120.775 120.200 -0.340 0.000 2.033 16 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 16 E C 1.530 178.053 176.600 -0.128 0.000 1.011 16 E CA 1.941 58.241 56.400 -0.167 0.000 0.815 16 E CB -1.507 28.122 29.700 -0.119 0.000 0.755 16 E HN 0.422 nan 8.360 nan 0.000 0.451 17 D N 1.434 121.731 120.400 -0.172 0.000 2.183 17 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 17 D C 2.293 178.472 176.300 -0.202 0.000 0.962 17 D CA 0.832 54.739 54.000 -0.155 0.000 0.849 17 D CB -0.515 40.192 40.800 -0.155 0.000 0.978 17 D HN 0.191 nan 8.370 nan 0.000 0.488 18 V N 0.594 120.321 119.914 -0.311 0.000 2.332 18 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 18 V C 2.390 178.431 176.094 -0.088 0.000 1.055 18 V CA 1.248 63.294 62.300 -0.423 0.000 1.038 18 V CB -0.766 30.667 31.823 -0.650 0.000 0.651 18 V HN 0.052 nan 8.190 nan 0.000 0.450 19 F N 0.045 119.921 119.950 -0.123 0.000 2.325 19 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 19 F C 2.416 178.183 175.800 -0.055 0.000 1.090 19 F CA 0.652 58.626 58.000 -0.042 0.000 1.392 19 F CB -0.673 38.336 39.000 0.014 0.000 1.053 19 F HN 0.257 nan 8.300 nan 0.000 0.521 20 Q N -0.059 119.805 119.800 0.106 0.000 2.302 20 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 20 Q C 0.405 176.393 176.000 -0.019 0.000 0.936 20 Q CA 0.764 56.587 55.803 0.034 0.000 0.886 20 Q CB -0.313 28.430 28.738 0.009 0.000 0.986 20 Q HN 0.508 nan 8.270 nan 0.000 0.487 21 N N -0.438 118.217 118.700 -0.075 0.000 2.595 21 N HA 0.181 4.921 4.740 -0.000 0.000 0.291 21 N C 0.678 176.074 175.510 -0.190 0.000 1.706 21 N CA 0.474 53.461 53.050 -0.106 0.000 0.867 21 N CB 0.600 39.032 38.487 -0.093 0.000 1.414 21 N HN 0.087 nan 8.380 nan 0.000 0.492 22 G N 1.549 110.209 108.800 -0.233 0.000 2.536 22 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.607 22 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.607 22 G C -0.673 173.825 174.900 -0.670 0.000 1.383 22 G CA 0.593 45.457 45.100 -0.394 0.000 0.926 22 G HN 0.334 nan 8.290 nan 0.000 0.515 23 F N -0.608 119.296 119.950 -0.078 0.000 2.563 23 F HA 0.670 5.197 4.527 -0.000 0.000 0.316 23 F C 0.379 176.122 175.800 -0.095 0.000 1.076 23 F CA -0.526 57.413 58.000 -0.102 0.000 0.921 23 F CB 2.640 41.567 39.000 -0.122 0.000 1.209 23 F HN 0.449 nan 8.300 nan 0.000 0.462 24 T N 1.201 115.805 114.554 0.082 0.000 2.916 24 T HA 0.671 5.021 4.350 -0.000 0.000 0.298 24 T C -0.333 174.356 174.700 -0.018 0.000 1.031 24 T CA -0.786 61.318 62.100 0.006 0.000 0.993 24 T CB 1.714 70.579 68.868 -0.005 0.000 1.045 24 T HN 0.850 nan 8.240 nan 0.000 0.454 25 A N 2.025 124.806 122.820 -0.064 0.000 2.555 25 A HA 0.138 4.458 4.320 -0.000 0.000 0.233 25 A C 1.068 178.697 177.584 0.075 0.000 1.060 25 A CA 0.016 52.014 52.037 -0.065 0.000 0.759 25 A CB 0.029 18.965 19.000 -0.105 0.000 0.995 25 A HN 0.948 nan 8.150 nan 0.000 0.506 26 W N 1.564 122.877 121.300 0.022 0.000 2.342 26 W HA 0.115 4.775 4.660 -0.001 0.000 0.297 26 W C 1.201 177.724 176.519 0.007 0.000 1.213 26 W CA 1.461 58.818 57.345 0.021 0.000 1.251 26 W CB -0.908 28.574 29.460 0.037 0.000 1.136 26 W HN 0.984 nan 8.180 nan 0.000 0.526 27 G N -1.819 107.115 108.800 0.224 0.000 2.677 27 G HA2 0.090 4.049 3.960 -0.000 0.000 0.283 27 G HA3 0.090 4.049 3.960 -0.000 0.000 0.283 27 G C -0.074 174.858 174.900 0.053 0.000 1.221 27 G CA -0.365 44.805 45.100 0.117 0.000 0.851 27 G HN -0.071 nan 8.290 nan 0.000 0.504 28 N N 0.034 118.762 118.700 0.046 0.000 2.325 28 N HA 0.067 4.807 4.740 -0.000 0.000 0.182 28 N C 0.650 176.182 175.510 0.037 0.000 1.088 28 N CA -0.331 52.734 53.050 0.026 0.000 0.879 28 N CB 0.295 38.800 38.487 0.030 0.000 0.983 28 N HN 0.302 nan 8.380 nan 0.000 0.471 29 N N 2.218 120.960 118.700 0.070 0.000 2.380 29 N HA -0.108 4.632 4.740 -0.000 0.000 0.292 29 N C -0.375 175.206 175.510 0.119 0.000 1.302 29 N CA 0.471 53.582 53.050 0.101 0.000 1.007 29 N CB 0.041 38.606 38.487 0.129 0.000 1.408 29 N HN 0.321 nan 8.380 nan 0.000 0.487 30 D N 1.008 121.470 120.400 0.103 0.000 2.336 30 D HA -0.070 4.570 4.640 -0.000 0.000 0.228 30 D C -0.075 176.483 176.300 0.430 0.000 1.120 30 D CA -0.411 53.682 54.000 0.155 0.000 0.839 30 D CB -0.457 40.365 40.800 0.036 0.000 0.932 30 D HN 0.213 nan 8.370 nan 0.000 0.509 31 N N 0.973 119.838 118.700 0.274 0.000 2.400 31 N HA -0.042 4.697 4.740 -0.000 0.000 0.267 31 N C 1.323 176.935 175.510 0.170 0.000 1.208 31 N CA -0.094 53.073 53.050 0.195 0.000 0.951 31 N CB 0.985 39.542 38.487 0.118 0.000 1.227 31 N HN -0.197 nan 8.380 nan 0.000 0.488 32 V N 4.447 124.431 119.914 0.118 0.000 2.313 32 V HA -0.298 3.822 4.120 -0.000 0.000 0.253 32 V C 2.224 178.221 176.094 -0.162 0.000 1.070 32 V CA 1.674 63.938 62.300 -0.060 0.000 1.057 32 V CB -0.680 31.094 31.823 -0.082 0.000 0.653 32 V HN 0.709 nan 8.190 nan 0.000 0.450 33 L N -0.561 120.450 121.223 -0.353 0.000 2.044 33 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 33 L C 2.706 179.520 176.870 -0.093 0.000 1.075 33 L CA 1.596 56.221 54.840 -0.360 0.000 0.747 33 L CB -0.359 41.300 42.059 -0.667 0.000 0.903 33 L HN 0.410 nan 8.230 nan 0.000 0.435 34 E N -1.050 119.137 120.200 -0.020 0.000 2.130 34 E HA -0.334 4.016 4.350 -0.000 0.000 0.196 34 E C 1.826 178.476 176.600 0.083 0.000 0.998 34 E CA 1.706 58.137 56.400 0.052 0.000 0.806 34 E CB -0.213 29.538 29.700 0.086 0.000 0.738 34 E HN 0.602 nan 8.360 nan 0.000 0.459 35 H N 0.373 119.454 119.070 0.019 0.000 2.268 35 H HA -0.078 4.478 4.556 -0.001 0.000 0.304 35 H C 1.958 177.267 175.328 -0.032 0.000 1.064 35 H CA 1.278 57.340 56.048 0.022 0.000 1.316 35 H CB -0.064 29.702 29.762 0.006 0.000 1.386 35 H HN -0.020 nan 8.280 nan 0.000 0.496 36 L N 0.096 121.378 121.223 0.099 0.000 2.261 36 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 36 L C 2.372 179.217 176.870 -0.040 0.000 1.114 36 L CA 2.030 56.874 54.840 0.008 0.000 0.777 36 L CB -0.719 41.329 42.059 -0.019 0.000 0.910 36 L HN 0.414 nan 8.230 nan 0.000 0.440 37 T N -1.675 112.870 114.554 -0.016 0.000 3.086 37 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 37 T C 1.400 176.108 174.700 0.014 0.000 1.074 37 T CA 0.648 62.757 62.100 0.016 0.000 0.988 37 T CB -0.211 68.684 68.868 0.045 0.000 0.988 37 T HN 0.546 nan 8.240 nan 0.000 0.530 38 G N 1.719 110.494 108.800 -0.042 0.000 2.189 38 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 38 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 38 G C 0.931 175.833 174.900 0.004 0.000 0.975 38 G CA 0.832 45.902 45.100 -0.049 0.000 0.644 38 G HN 0.568 nan 8.290 nan 0.000 0.537 39 R N 1.034 121.555 120.500 0.034 0.000 2.092 39 R HA 0.011 4.350 4.340 -0.000 0.000 0.231 39 R C 2.680 179.023 176.300 0.071 0.000 1.119 39 R CA 2.014 58.149 56.100 0.057 0.000 0.970 39 R CB -0.276 30.066 30.300 0.070 0.000 0.864 39 R HN 0.674 nan 8.270 nan 0.000 0.440 40 S N -1.698 114.061 115.700 0.098 0.000 2.701 40 S HA 0.030 4.500 4.470 -0.000 0.000 0.220 40 S C 1.186 175.934 174.600 0.247 0.000 0.954 40 S CA -0.100 58.195 58.200 0.157 0.000 0.936 40 S CB 0.093 63.416 63.200 0.207 0.000 0.777 40 S HN 0.384 nan 8.310 nan 0.000 0.518 41 c N 0.150 118.876 118.600 0.211 0.000 3.757 41 c HA 0.374 4.944 4.570 -0.000 0.000 0.358 41 c C 0.964 175.164 174.090 0.183 0.000 1.484 41 c CA -0.647 55.933 56.329 0.418 0.000 1.862 41 c CB -0.763 41.905 42.510 0.264 0.000 2.654 41 c HN 0.688 nan 8.230 nan 0.000 0.699 42 Q N 1.330 121.167 119.800 0.062 0.000 2.428 42 Q HA 0.108 4.448 4.340 -0.000 0.000 0.276 42 Q C -0.241 175.719 176.000 -0.067 0.000 1.059 42 Q CA 0.466 56.266 55.803 -0.004 0.000 0.923 42 Q CB 0.747 29.483 28.738 -0.002 0.000 1.283 42 Q HN 0.338 nan 8.270 nan 0.000 0.447 43 V N 3.805 123.677 119.914 -0.070 0.000 2.442 43 V HA 0.135 4.255 4.120 -0.000 0.000 0.272 43 V C 1.131 177.165 176.094 -0.099 0.000 0.989 43 V CA 1.356 63.595 62.300 -0.101 0.000 1.123 43 V CB -0.657 31.128 31.823 -0.064 0.000 1.008 43 V HN 1.064 nan 8.190 nan 0.000 0.469 44 G N 3.836 112.549 108.800 -0.145 0.000 2.140 44 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.211 44 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.211 44 G C 0.354 175.205 174.900 -0.082 0.000 1.013 44 G CA 0.211 45.245 45.100 -0.110 0.000 0.705 44 G HN 1.198 nan 8.290 nan 0.000 0.508 45 S N -0.884 114.760 115.700 -0.095 0.000 3.004 45 S HA 0.345 4.815 4.470 -0.000 0.000 0.244 45 S C 0.600 175.184 174.600 -0.027 0.000 0.870 45 S CA 0.915 59.093 58.200 -0.037 0.000 1.267 45 S CB -0.170 63.029 63.200 -0.001 0.000 1.208 45 S HN 0.834 nan 8.310 nan 0.000 0.624 46 S N 3.676 119.286 115.700 -0.150 0.000 2.498 46 S HA 0.263 4.733 4.470 -0.000 0.000 0.314 46 S C 0.546 175.157 174.600 0.018 0.000 1.141 46 S CA -0.248 57.830 58.200 -0.203 0.000 1.087 46 S CB -0.069 62.513 63.200 -1.029 0.000 1.178 46 S HN 0.775 nan 8.310 nan 0.000 0.533 47 N N -0.231 118.619 118.700 0.250 0.000 1.997 47 N HA 0.012 4.751 4.740 -0.000 0.000 0.225 47 N C -0.128 175.541 175.510 0.266 0.000 1.383 47 N CA -0.361 52.831 53.050 0.236 0.000 0.770 47 N CB 0.096 38.655 38.487 0.119 0.000 1.178 47 N HN 0.359 nan 8.380 nan 0.000 0.515 48 S N 0.539 116.452 115.700 0.356 0.000 2.575 48 S HA 0.323 4.793 4.470 -0.000 0.000 0.295 48 S C 0.831 175.531 174.600 0.167 0.000 1.267 48 S CA -0.011 58.386 58.200 0.328 0.000 1.074 48 S CB 0.100 63.607 63.200 0.510 0.000 0.829 48 S HN 0.490 nan 8.310 nan 0.000 0.497 49 A N 5.658 128.457 122.820 -0.034 0.000 3.117 49 A HA 0.546 4.866 4.320 -0.000 0.000 0.255 49 A C -0.571 176.593 177.584 -0.699 0.000 1.583 49 A CA -0.367 51.494 52.037 -0.293 0.000 1.234 49 A CB -0.875 17.956 19.000 -0.282 0.000 1.076 49 A HN 0.663 nan 8.150 nan 0.000 0.653 50 F N -1.684 118.230 119.950 -0.061 0.000 2.619 50 F HA 0.439 4.966 4.527 -0.000 0.000 0.308 50 F C -0.411 175.296 175.800 -0.155 0.000 1.097 50 F CA -0.919 56.978 58.000 -0.172 0.000 0.953 50 F CB 2.240 41.013 39.000 -0.379 0.000 1.287 50 F HN -0.148 nan 8.300 nan 0.000 0.446 51 V N 1.786 121.706 119.914 0.009 0.000 2.357 51 V HA 0.353 4.472 4.120 -0.000 0.000 0.284 51 V C 0.066 176.121 176.094 -0.064 0.000 1.018 51 V CA -0.823 61.419 62.300 -0.098 0.000 0.841 51 V CB 1.339 33.073 31.823 -0.148 0.000 0.991 51 V HN 0.777 nan 8.190 nan 0.000 0.437 52 S N 4.221 119.893 115.700 -0.046 0.000 2.516 52 S HA 0.446 4.915 4.470 -0.000 0.000 0.282 52 S C 0.333 174.928 174.600 -0.008 0.000 1.286 52 S CA 0.277 58.486 58.200 0.016 0.000 1.066 52 S CB 0.166 63.375 63.200 0.015 0.000 0.884 52 S HN 1.113 nan 8.310 nan 0.000 0.491 53 T N 1.166 115.774 114.554 0.090 0.000 2.812 53 T HA 0.723 5.073 4.350 -0.000 0.000 0.294 53 T C -0.722 174.114 174.700 0.227 0.000 1.159 53 T CA -0.815 61.374 62.100 0.148 0.000 1.008 53 T CB 1.662 70.656 68.868 0.210 0.000 1.289 53 T HN 0.514 nan 8.240 nan 0.000 0.514 54 S N -0.311 115.548 115.700 0.265 0.000 2.575 54 S HA 0.491 4.961 4.470 -0.000 0.000 0.278 54 S C 0.720 175.503 174.600 0.304 0.000 1.139 54 S CA -0.092 58.282 58.200 0.291 0.000 0.954 54 S CB 1.457 64.852 63.200 0.325 0.000 1.054 54 S HN 1.246 nan 8.310 nan 0.000 0.483 55 S N 2.462 118.312 115.700 0.250 0.000 2.720 55 S HA 0.173 4.643 4.470 -0.000 0.000 0.222 55 S C 0.515 175.253 174.600 0.230 0.000 0.958 55 S CA -0.026 58.266 58.200 0.153 0.000 0.943 55 S CB -0.156 63.037 63.200 -0.011 0.000 0.779 55 S HN 0.607 nan 8.310 nan 0.000 0.526 56 S N 0.934 116.773 115.700 0.231 0.000 2.667 56 S HA 0.418 4.888 4.470 -0.000 0.000 0.304 56 S C 0.741 175.319 174.600 -0.037 0.000 1.135 56 S CA -0.923 57.335 58.200 0.096 0.000 1.125 56 S CB 0.993 64.235 63.200 0.070 0.000 0.996 56 S HN 0.495 nan 8.310 nan 0.000 0.474 57 R N 2.978 123.190 120.500 -0.480 0.000 2.083 57 R HA -0.135 4.204 4.340 -0.000 0.000 0.237 57 R C 2.207 178.350 176.300 -0.262 0.000 1.137 57 R CA 1.762 57.380 56.100 -0.802 0.000 0.951 57 R CB -0.245 29.392 30.300 -1.105 0.000 0.851 57 R HN 0.579 nan 8.270 nan 0.000 0.434 58 R N -0.093 120.313 120.500 -0.155 0.000 2.113 58 R HA -0.246 4.094 4.340 -0.000 0.000 0.244 58 R C 2.023 178.320 176.300 -0.005 0.000 1.142 58 R CA 2.202 58.267 56.100 -0.059 0.000 0.953 58 R CB -1.278 29.006 30.300 -0.027 0.000 0.860 58 R HN 0.414 nan 8.270 nan 0.000 0.438 59 Y N 1.098 121.345 120.300 -0.088 0.000 2.053 59 Y HA -0.285 4.265 4.550 -0.000 0.000 0.277 59 Y C 2.333 178.231 175.900 -0.003 0.000 1.159 59 Y CA 2.789 60.842 58.100 -0.078 0.000 1.125 59 Y CB -1.034 37.361 38.460 -0.108 0.000 0.969 59 Y HN 0.360 nan 8.280 nan 0.000 0.492 60 T N -1.364 113.174 114.554 -0.026 0.000 2.699 60 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 60 T C 1.696 176.393 174.700 -0.005 0.000 1.036 60 T CA 1.768 63.876 62.100 0.013 0.000 1.147 60 T CB -0.615 68.377 68.868 0.207 0.000 0.862 60 T HN 0.501 nan 8.240 nan 0.000 0.446 61 E N 0.692 120.878 120.200 -0.023 0.000 2.118 61 E HA -0.093 4.256 4.350 -0.000 0.000 0.195 61 E C 2.389 178.952 176.600 -0.061 0.000 0.992 61 E CA 1.284 57.671 56.400 -0.021 0.000 0.804 61 E CB -0.316 29.362 29.700 -0.037 0.000 0.741 61 E HN 0.418 nan 8.360 nan 0.000 0.458 62 V N 0.578 120.444 119.914 -0.079 0.000 2.453 62 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 62 V C 2.015 178.103 176.094 -0.010 0.000 1.048 62 V CA 1.459 63.737 62.300 -0.036 0.000 1.049 62 V CB -0.613 31.207 31.823 -0.005 0.000 0.672 62 V HN 0.277 nan 8.190 nan 0.000 0.457 63 Y N 0.900 121.011 120.300 -0.315 0.000 2.114 63 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 63 Y C 2.300 177.969 175.900 -0.386 0.000 1.143 63 Y CA 1.641 59.508 58.100 -0.388 0.000 1.135 63 Y CB -0.535 37.586 38.460 -0.565 0.000 0.980 63 Y HN 0.172 nan 8.280 nan 0.000 0.499 64 L N 0.335 121.252 121.223 -0.509 0.000 1.990 64 L HA -0.295 4.045 4.340 -0.000 0.000 0.213 64 L C 2.587 179.208 176.870 -0.416 0.000 1.072 64 L CA 2.362 56.934 54.840 -0.447 0.000 0.755 64 L CB -0.681 41.404 42.059 0.043 0.000 0.889 64 L HN 0.400 nan 8.230 nan 0.000 0.432 65 E N -1.202 118.823 120.200 -0.291 0.000 2.147 65 E HA -0.310 4.039 4.350 -0.000 0.000 0.199 65 E C 1.948 178.224 176.600 -0.541 0.000 1.005 65 E CA 1.799 57.975 56.400 -0.372 0.000 0.810 65 E CB -0.089 29.415 29.700 -0.327 0.000 0.736 65 E HN 0.661 nan 8.360 nan 0.000 0.460 66 H N -1.054 117.785 119.070 -0.384 0.000 2.497 66 H HA 0.094 4.649 4.556 -0.000 0.000 0.282 66 H C 2.158 177.198 175.328 -0.480 0.000 1.003 66 H CA 0.496 56.329 56.048 -0.359 0.000 1.307 66 H CB 0.298 29.916 29.762 -0.240 0.000 1.437 66 H HN 0.041 nan 8.280 nan 0.000 0.544 67 R N 0.838 120.982 120.500 -0.593 0.000 2.081 67 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 67 R C 2.354 178.128 176.300 -0.877 0.000 1.131 67 R CA 0.729 56.409 56.100 -0.700 0.000 0.960 67 R CB -0.711 29.096 30.300 -0.823 0.000 0.856 67 R HN 0.389 nan 8.270 nan 0.000 0.436 68 M N 0.504 119.347 119.600 -1.262 0.000 2.059 68 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 68 M C 1.950 177.871 176.300 -0.631 0.000 1.072 68 M CA 1.720 56.268 55.300 -1.252 0.000 1.117 68 M CB -0.209 31.803 32.600 -0.979 0.000 1.320 68 M HN -0.017 nan 8.290 nan 0.000 0.408 69 Q N 0.673 120.161 119.800 -0.520 0.000 2.248 69 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 69 Q C 1.643 177.501 176.000 -0.236 0.000 0.984 69 Q CA 1.966 57.560 55.803 -0.348 0.000 0.875 69 Q CB -0.320 28.240 28.738 -0.296 0.000 0.910 69 Q HN 0.693 nan 8.270 nan 0.000 0.433 70 E N -0.309 119.748 120.200 -0.239 0.000 2.047 70 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 70 E C 1.926 178.454 176.600 -0.120 0.000 0.987 70 E CA 0.962 57.272 56.400 -0.150 0.000 0.799 70 E CB -0.121 29.495 29.700 -0.140 0.000 0.752 70 E HN 0.368 nan 8.360 nan 0.000 0.449 71 A N 0.918 123.653 122.820 -0.143 0.000 1.892 71 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 71 A C 2.507 180.052 177.584 -0.065 0.000 1.188 71 A CA 1.794 53.792 52.037 -0.064 0.000 0.631 71 A CB -1.011 17.980 19.000 -0.015 0.000 0.822 71 A HN 0.142 nan 8.150 nan 0.000 0.447 72 V N 0.141 119.995 119.914 -0.099 0.000 2.231 72 V HA -0.344 3.775 4.120 -0.000 0.000 0.248 72 V C 2.388 178.445 176.094 -0.062 0.000 1.054 72 V CA 2.557 64.811 62.300 -0.077 0.000 1.015 72 V CB -1.143 30.620 31.823 -0.099 0.000 0.638 72 V HN 0.709 nan 8.190 nan 0.000 0.444 73 E N 0.410 120.570 120.200 -0.068 0.000 2.204 73 E HA -0.160 4.189 4.350 -0.000 0.000 0.195 73 E C 2.230 178.809 176.600 -0.035 0.000 0.990 73 E CA 1.212 57.583 56.400 -0.048 0.000 0.821 73 E CB -0.385 29.287 29.700 -0.048 0.000 0.750 73 E HN 0.632 nan 8.360 nan 0.000 0.477 74 A N 1.562 124.361 122.820 -0.035 0.000 1.898 74 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 74 A C 2.194 179.769 177.584 -0.015 0.000 1.181 74 A CA 1.317 53.343 52.037 -0.018 0.000 0.620 74 A CB -0.288 18.706 19.000 -0.009 0.000 0.819 74 A HN 0.161 nan 8.150 nan 0.000 0.442 75 E N 0.382 120.568 120.200 -0.023 0.000 2.072 75 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 75 E C 2.191 178.779 176.600 -0.021 0.000 0.985 75 E CA 0.946 57.331 56.400 -0.024 0.000 0.801 75 E CB -0.259 29.412 29.700 -0.047 0.000 0.750 75 E HN 0.602 nan 8.360 nan 0.000 0.452 76 R N 0.009 120.494 120.500 -0.025 0.000 2.105 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 76 R C 2.357 178.648 176.300 -0.013 0.000 1.135 76 R CA 1.204 57.292 56.100 -0.020 0.000 0.967 76 R CB -0.289 29.997 30.300 -0.022 0.000 0.861 76 R HN 0.147 nan 8.270 nan 0.000 0.442 77 A N -0.292 122.520 122.820 -0.013 0.000 1.970 77 A HA 0.110 4.429 4.320 -0.000 0.000 0.216 77 A C 1.605 179.187 177.584 -0.004 0.000 1.170 77 A CA 1.363 53.395 52.037 -0.008 0.000 0.645 77 A CB -0.046 18.949 19.000 -0.008 0.000 0.816 77 A HN 0.478 nan 8.150 nan 0.000 0.447 78 G N -1.892 106.906 108.800 -0.003 0.000 2.168 78 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.197 78 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.197 78 G C 0.588 175.492 174.900 0.007 0.000 0.997 78 G CA 0.181 45.282 45.100 0.002 0.000 0.658 78 G HN 0.337 nan 8.290 nan 0.000 0.513 79 R N 0.732 121.235 120.500 0.006 0.000 2.426 79 R HA 0.459 4.799 4.340 -0.000 0.000 0.263 79 R C 0.971 177.283 176.300 0.019 0.000 0.961 79 R CA 0.702 56.809 56.100 0.013 0.000 1.086 79 R CB 0.372 30.678 30.300 0.011 0.000 1.186 79 R HN 0.967 nan 8.270 nan 0.000 0.537 80 G N -0.792 108.018 108.800 0.018 0.000 2.576 80 G HA2 0.192 4.152 3.960 -0.000 0.000 0.290 80 G HA3 0.192 4.152 3.960 -0.000 0.000 0.290 80 G C 0.383 175.298 174.900 0.024 0.000 1.442 80 G CA -0.207 44.909 45.100 0.028 0.000 0.792 80 G HN -0.039 nan 8.290 nan 0.000 0.491 81 T N -2.945 111.638 114.554 0.048 0.000 3.043 81 T HA 0.352 4.702 4.350 -0.000 0.000 0.263 81 T C 1.924 176.583 174.700 -0.068 0.000 1.094 81 T CA 1.291 63.427 62.100 0.060 0.000 1.127 81 T CB 0.076 69.055 68.868 0.185 0.000 0.905 81 T HN 2.526 nan 8.240 nan 0.000 0.490 82 G N 0.924 109.686 108.800 -0.064 0.000 2.141 82 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.242 82 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.242 82 G C -0.221 174.543 174.900 -0.225 0.000 0.982 82 G CA 0.044 45.057 45.100 -0.146 0.000 0.662 82 G HN 0.777 nan 8.290 nan 0.000 0.527 83 H N -0.943 118.169 119.070 0.070 0.000 2.488 83 H HA 0.631 5.187 4.556 -0.000 0.000 0.322 83 H C -0.433 174.966 175.328 0.118 0.000 1.078 83 H CA -0.557 55.519 56.048 0.047 0.000 1.260 83 H CB 1.227 31.042 29.762 0.088 0.000 1.425 83 H HN 0.237 nan 8.280 nan 0.000 0.471 84 F N 3.496 123.448 119.950 0.004 0.000 2.538 84 F HA 0.622 5.148 4.527 -0.000 0.000 0.325 84 F C -1.467 174.337 175.800 0.007 0.000 1.066 84 F CA -1.276 56.730 58.000 0.010 0.000 0.946 84 F CB 0.905 39.888 39.000 -0.029 0.000 1.199 84 F HN 0.364 nan 8.300 nan 0.000 0.473 85 I N 3.926 123.906 120.570 -0.984 0.000 2.599 85 I HA 0.557 4.727 4.170 -0.000 0.000 0.285 85 I C -0.322 175.067 176.117 -1.215 0.000 1.168 85 I CA -0.269 60.541 61.300 -0.817 0.000 1.060 85 I CB 1.670 39.463 38.000 -0.344 0.000 1.249 85 I HN 0.749 nan 8.210 nan 0.000 0.442 86 G N 4.232 112.367 108.800 -1.107 0.000 2.519 86 G HA2 0.788 4.747 3.960 -0.000 0.000 0.307 86 G HA3 0.788 4.747 3.960 -0.000 0.000 0.307 86 G C -1.888 172.925 174.900 -0.146 0.000 1.266 86 G CA -0.514 44.353 45.100 -0.389 0.000 0.970 86 G HN 0.221 nan 8.290 nan 0.000 0.481 87 Y N -0.273 119.955 120.300 -0.120 0.000 2.477 87 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 87 Y C -0.015 175.877 175.900 -0.013 0.000 0.981 87 Y CA -1.617 56.410 58.100 -0.122 0.000 1.033 87 Y CB 2.185 40.474 38.460 -0.285 0.000 1.245 87 Y HN 0.312 nan 8.280 nan 0.000 0.455 88 I N 3.850 124.495 120.570 0.126 0.000 2.390 88 I HA 0.265 4.434 4.170 -0.000 0.000 0.283 88 I C -1.223 174.972 176.117 0.130 0.000 1.016 88 I CA -0.777 60.665 61.300 0.238 0.000 1.151 88 I CB 0.610 38.759 38.000 0.249 0.000 1.293 88 I HN 0.528 nan 8.210 nan 0.000 0.458 89 Y N 4.213 124.676 120.300 0.271 0.000 2.304 89 Y HA 0.257 4.807 4.550 -0.000 0.000 0.328 89 Y C 0.574 176.585 175.900 0.186 0.000 1.123 89 Y CA -0.559 57.697 58.100 0.261 0.000 1.218 89 Y CB 0.726 39.379 38.460 0.320 0.000 1.207 89 Y HN 0.472 nan 8.280 nan 0.000 0.495 90 E N 2.511 122.842 120.200 0.219 0.000 2.115 90 E HA 0.540 4.890 4.350 -0.000 0.000 0.282 90 E C -1.582 174.990 176.600 -0.046 0.000 0.987 90 E CA -0.437 55.942 56.400 -0.035 0.000 0.797 90 E CB 0.703 30.399 29.700 -0.007 0.000 1.086 90 E HN 0.456 nan 8.360 nan 0.000 0.397 91 V N 4.701 124.517 119.914 -0.162 0.000 2.628 91 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 91 V C 0.006 175.982 176.094 -0.198 0.000 1.045 91 V CA -0.893 61.364 62.300 -0.072 0.000 0.905 91 V CB 1.759 33.608 31.823 0.042 0.000 0.997 91 V HN 0.647 nan 8.190 nan 0.000 0.436 92 R N 3.023 123.467 120.500 -0.093 0.000 2.220 92 R HA 0.597 4.936 4.340 -0.000 0.000 0.340 92 R C 0.059 176.091 176.300 -0.446 0.000 1.076 92 R CA -0.234 55.775 56.100 -0.153 0.000 0.920 92 R CB 0.507 30.850 30.300 0.072 0.000 1.062 92 R HN 0.901 nan 8.270 nan 0.000 0.469 93 A N 4.256 126.657 122.820 -0.699 0.000 2.425 93 A HA 0.223 4.543 4.320 -0.000 0.000 0.249 93 A C -0.531 176.746 177.584 -0.512 0.000 1.084 93 A CA -0.351 50.974 52.037 -1.187 0.000 0.781 93 A CB 0.364 18.813 19.000 -0.919 0.000 1.019 93 A HN 0.920 nan 8.150 nan 0.000 0.490 94 D N 0.089 120.349 120.400 -0.234 0.000 2.801 94 D HA 0.178 4.818 4.640 -0.000 0.000 0.277 94 D C 0.324 176.694 176.300 0.117 0.000 1.125 94 D CA -0.553 53.464 54.000 0.029 0.000 1.102 94 D CB -0.017 40.843 40.800 0.099 0.000 1.400 94 D HN 0.367 nan 8.370 nan 0.000 0.601 95 N N -1.225 117.514 118.700 0.065 0.000 2.364 95 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 95 N C 0.639 176.075 175.510 -0.123 0.000 1.022 95 N CA 0.503 53.543 53.050 -0.016 0.000 0.883 95 N CB -0.242 38.263 38.487 0.030 0.000 0.965 95 N HN 0.272 nan 8.380 nan 0.000 0.438 96 N N 0.001 118.740 118.700 0.065 0.000 2.485 96 N HA 0.019 4.759 4.740 -0.000 0.000 0.199 96 N C -1.261 174.175 175.510 -0.123 0.000 1.236 96 N CA 0.270 53.351 53.050 0.052 0.000 0.852 96 N CB -0.041 38.490 38.487 0.075 0.000 1.018 96 N HN 0.032 nan 8.380 nan 0.000 0.457 97 F N 0.450 120.243 119.950 -0.263 0.000 2.403 97 F HA 0.341 4.868 4.527 -0.001 0.000 0.355 97 F C -0.896 174.789 175.800 -0.193 0.000 1.119 97 F CA -0.785 57.171 58.000 -0.072 0.000 1.007 97 F CB 0.744 39.751 39.000 0.011 0.000 1.194 97 F HN -0.112 nan 8.300 nan 0.000 0.443 98 Y N 1.016 121.458 120.300 0.236 0.000 2.341 98 Y HA 0.544 5.094 4.550 -0.000 0.000 0.338 98 Y C 0.704 176.454 175.900 -0.250 0.000 0.965 98 Y CA -1.656 56.491 58.100 0.079 0.000 1.108 98 Y CB 1.665 40.138 38.460 0.021 0.000 1.180 98 Y HN 0.695 nan 8.280 nan 0.000 0.458 99 G N 1.183 109.756 108.800 -0.378 0.000 2.299 99 G HA2 0.298 4.257 3.960 -0.000 0.000 0.256 99 G HA3 0.298 4.257 3.960 -0.000 0.000 0.256 99 G C 0.839 175.461 174.900 -0.462 0.000 1.259 99 G CA 0.195 44.709 45.100 -0.977 0.000 0.943 99 G HN 0.977 nan 8.290 nan 0.000 0.479 100 A N 3.737 126.280 122.820 -0.463 0.000 1.859 100 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 100 A C 2.859 180.277 177.584 -0.277 0.000 1.198 100 A CA 2.770 54.616 52.037 -0.320 0.000 0.629 100 A CB -0.979 17.868 19.000 -0.255 0.000 0.830 100 A HN 1.426 nan 8.150 nan 0.000 0.446 101 A N -0.543 122.091 122.820 -0.310 0.000 1.859 101 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 101 A C 2.466 179.767 177.584 -0.472 0.000 1.209 101 A CA 2.673 54.439 52.037 -0.451 0.000 0.639 101 A CB -1.307 17.520 19.000 -0.289 0.000 0.835 101 A HN 0.558 nan 8.150 nan 0.000 0.450 102 S N 0.200 115.810 115.700 -0.150 0.000 2.365 102 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 102 S C 2.258 176.877 174.600 0.032 0.000 1.039 102 S CA 1.659 59.892 58.200 0.055 0.000 1.033 102 S CB -0.497 62.753 63.200 0.083 0.000 0.887 102 S HN 0.665 nan 8.310 nan 0.000 0.447 103 S N 0.394 116.074 115.700 -0.035 0.000 2.368 103 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 103 S C 1.623 176.217 174.600 -0.010 0.000 1.030 103 S CA 1.406 59.602 58.200 -0.008 0.000 0.999 103 S CB -0.519 62.645 63.200 -0.060 0.000 0.844 103 S HN 0.649 nan 8.310 nan 0.000 0.459 104 Y N 1.803 121.966 120.300 -0.228 0.000 2.114 104 Y HA -0.195 4.355 4.550 -0.001 0.000 0.284 104 Y C 1.851 177.735 175.900 -0.026 0.000 1.143 104 Y CA 1.490 59.453 58.100 -0.228 0.000 1.135 104 Y CB -0.569 37.639 38.460 -0.420 0.000 0.980 104 Y HN 0.138 nan 8.280 nan 0.000 0.499 105 F N 0.979 121.001 119.950 0.120 0.000 2.065 105 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 105 F C 2.567 178.361 175.800 -0.010 0.000 1.112 105 F CA 1.645 59.670 58.000 0.042 0.000 1.212 105 F CB -1.299 37.771 39.000 0.117 0.000 0.975 105 F HN 0.113 nan 8.300 nan 0.000 0.476 106 E N -0.260 120.066 120.200 0.211 0.000 2.035 106 E HA -0.310 4.039 4.350 -0.000 0.000 0.204 106 E C 2.224 178.902 176.600 0.130 0.000 1.025 106 E CA 1.862 58.346 56.400 0.140 0.000 0.835 106 E CB -1.142 28.626 29.700 0.113 0.000 0.764 106 E HN 0.514 nan 8.360 nan 0.000 0.457 107 Y N 1.220 121.496 120.300 -0.041 0.000 2.102 107 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 107 Y C 2.276 178.170 175.900 -0.011 0.000 1.178 107 Y CA 1.961 60.026 58.100 -0.059 0.000 1.146 107 Y CB -0.426 37.901 38.460 -0.222 0.000 0.968 107 Y HN -0.122 nan 8.280 nan 0.000 0.504 108 V N 0.329 120.293 119.914 0.084 0.000 2.667 108 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 108 V C 1.256 177.364 176.094 0.024 0.000 1.065 108 V CA 1.940 64.250 62.300 0.017 0.000 1.083 108 V CB -0.510 31.247 31.823 -0.110 0.000 0.692 108 V HN 0.379 nan 8.190 nan 0.000 0.468 109 D N -0.321 120.105 120.400 0.043 0.000 2.324 109 D HA 0.035 4.675 4.640 -0.000 0.000 0.235 109 D C 1.537 177.826 176.300 -0.019 0.000 1.095 109 D CA 0.634 54.647 54.000 0.022 0.000 0.871 109 D CB 0.701 41.527 40.800 0.044 0.000 0.906 109 D HN 0.431 nan 8.370 nan 0.000 0.522 110 T N -1.323 113.214 114.554 -0.029 0.000 3.176 110 T HA 0.018 4.367 4.350 -0.000 0.000 0.259 110 T C 1.049 175.512 174.700 -0.395 0.000 0.978 110 T CA -0.055 61.942 62.100 -0.172 0.000 1.050 110 T CB 0.152 68.972 68.868 -0.080 0.000 1.136 110 T HN 0.025 nan 8.240 nan 0.000 0.465 111 Y N 1.882 122.001 120.300 -0.302 0.000 2.457 111 Y HA 0.526 5.075 4.550 -0.000 0.000 0.263 111 Y C 1.362 177.159 175.900 -0.171 0.000 1.164 111 Y CA -0.294 57.632 58.100 -0.291 0.000 1.274 111 Y CB 0.083 38.234 38.460 -0.516 0.000 1.097 111 Y HN 0.367 nan 8.280 nan 0.000 0.523 112 G N 0.352 109.141 108.800 -0.019 0.000 2.788 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 112 G C -0.145 174.776 174.900 0.035 0.000 1.147 112 G CA -0.402 44.697 45.100 -0.001 0.000 0.755 112 G HN 0.120 nan 8.290 nan 0.000 0.634 113 D N 0.727 121.149 120.400 0.037 0.000 2.172 113 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 113 D C 2.335 178.684 176.300 0.081 0.000 0.999 113 D CA 1.813 55.850 54.000 0.063 0.000 0.856 113 D CB -0.031 40.800 40.800 0.051 0.000 0.934 113 D HN 0.692 nan 8.370 nan 0.000 0.453 114 N N 0.568 119.307 118.700 0.065 0.000 2.550 114 N HA -0.012 4.727 4.740 -0.000 0.000 0.186 114 N C 1.324 176.891 175.510 0.094 0.000 1.110 114 N CA 0.809 53.900 53.050 0.070 0.000 0.912 114 N CB -0.122 38.393 38.487 0.048 0.000 0.968 114 N HN 0.126 nan 8.380 nan 0.000 0.448 115 A N -0.019 122.870 122.820 0.114 0.000 2.072 115 A HA 0.368 4.687 4.320 -0.000 0.000 0.216 115 A C 1.370 179.114 177.584 0.266 0.000 1.156 115 A CA 0.638 52.777 52.037 0.169 0.000 0.701 115 A CB -0.555 18.523 19.000 0.130 0.000 0.816 115 A HN 0.433 nan 8.150 nan 0.000 0.458 116 G N -1.163 107.773 108.800 0.226 0.000 2.583 116 G HA2 0.526 4.486 3.960 -0.000 0.000 0.280 116 G HA3 0.526 4.486 3.960 -0.000 0.000 0.280 116 G C -0.695 174.357 174.900 0.253 0.000 1.376 116 G CA -0.697 44.554 45.100 0.251 0.000 1.043 116 G HN 0.201 nan 8.290 nan 0.000 0.538 117 R N -0.362 120.347 120.500 0.349 0.000 2.531 117 R HA 0.252 4.592 4.340 -0.000 0.000 0.293 117 R C 1.044 177.424 176.300 0.132 0.000 1.124 117 R CA -0.836 55.374 56.100 0.184 0.000 0.945 117 R CB 0.575 30.944 30.300 0.114 0.000 1.195 117 R HN 0.383 nan 8.270 nan 0.000 0.433 118 I N 2.941 123.573 120.570 0.104 0.000 2.147 118 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 118 I C 0.674 176.733 176.117 -0.096 0.000 1.059 118 I CA 1.832 63.158 61.300 0.042 0.000 1.320 118 I CB 0.144 38.163 38.000 0.031 0.000 1.021 118 I HN 0.648 nan 8.210 nan 0.000 0.415 119 L N 0.900 122.032 121.223 -0.152 0.000 2.291 119 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 119 L C 2.593 179.335 176.870 -0.214 0.000 1.120 119 L CA 1.663 56.333 54.840 -0.284 0.000 0.799 119 L CB -1.190 40.611 42.059 -0.430 0.000 0.925 119 L HN 0.281 nan 8.230 nan 0.000 0.446 120 A N -1.023 121.671 122.820 -0.210 0.000 2.014 120 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 120 A C 2.340 179.563 177.584 -0.601 0.000 1.163 120 A CA 1.285 53.156 52.037 -0.277 0.000 0.652 120 A CB -0.901 17.982 19.000 -0.195 0.000 0.808 120 A HN 0.411 nan 8.150 nan 0.000 0.449 121 G N -0.568 107.700 108.800 -0.886 0.000 2.396 121 G HA2 0.136 4.096 3.960 -0.000 0.000 0.214 121 G HA3 0.136 4.096 3.960 -0.000 0.000 0.214 121 G C 1.737 176.411 174.900 -0.377 0.000 1.166 121 G CA 1.119 45.610 45.100 -1.016 0.000 0.793 121 G HN 0.678 nan 8.290 nan 0.000 0.533 122 A N 0.867 123.555 122.820 -0.220 0.000 1.873 122 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 122 A C 2.374 179.923 177.584 -0.058 0.000 1.193 122 A CA 1.475 53.451 52.037 -0.101 0.000 0.629 122 A CB -0.703 18.204 19.000 -0.154 0.000 0.826 122 A HN 0.331 nan 8.150 nan 0.000 0.447 123 L N -0.867 120.318 121.223 -0.063 0.000 2.042 123 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 123 L C 2.946 179.821 176.870 0.008 0.000 1.076 123 L CA 1.641 56.493 54.840 0.020 0.000 0.749 123 L CB -0.544 41.538 42.059 0.038 0.000 0.893 123 L HN 0.481 nan 8.230 nan 0.000 0.432 124 A N -1.256 121.493 122.820 -0.119 0.000 1.972 124 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 124 A C 2.173 179.687 177.584 -0.116 0.000 1.169 124 A CA 2.090 54.037 52.037 -0.150 0.000 0.635 124 A CB -0.640 18.203 19.000 -0.261 0.000 0.810 124 A HN 0.469 nan 8.150 nan 0.000 0.446 125 T N -1.682 112.828 114.554 -0.072 0.000 2.698 125 T HA -0.116 4.234 4.350 -0.000 0.000 0.260 125 T C 1.796 176.497 174.700 0.002 0.000 1.044 125 T CA 1.411 63.505 62.100 -0.009 0.000 1.149 125 T CB -0.523 68.379 68.868 0.057 0.000 0.864 125 T HN 0.592 nan 8.240 nan 0.000 0.419 126 Y N 2.025 122.253 120.300 -0.120 0.000 2.228 126 Y HA -0.209 4.341 4.550 -0.000 0.000 0.285 126 Y C 2.067 177.742 175.900 -0.376 0.000 1.178 126 Y CA 1.459 59.462 58.100 -0.162 0.000 1.202 126 Y CB -0.305 38.101 38.460 -0.090 0.000 0.974 126 Y HN 0.265 nan 8.280 nan 0.000 0.527 127 Q N -0.567 119.043 119.800 -0.316 0.000 2.319 127 Q HA 0.111 4.451 4.340 -0.000 0.000 0.202 127 Q C 0.551 176.285 176.000 -0.442 0.000 0.896 127 Q CA 0.574 55.936 55.803 -0.735 0.000 0.942 127 Q CB 0.506 29.032 28.738 -0.354 0.000 1.083 127 Q HN 0.341 nan 8.270 nan 0.000 0.510 128 S N 1.942 117.513 115.700 -0.216 0.000 3.486 128 S HA -0.210 4.260 4.470 -0.000 0.000 0.371 128 S C 0.080 174.739 174.600 0.099 0.000 1.001 128 S CA 0.866 59.056 58.200 -0.017 0.000 1.164 128 S CB -1.201 62.010 63.200 0.019 0.000 0.911 128 S HN 0.572 nan 8.310 nan 0.000 0.472 129 E N 0.086 120.282 120.200 -0.006 0.000 2.360 129 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 129 E C -0.515 176.067 176.600 -0.030 0.000 1.022 129 E CA -0.187 56.236 56.400 0.037 0.000 0.887 129 E CB 0.419 30.107 29.700 -0.021 0.000 0.990 129 E HN 0.368 nan 8.360 nan 0.000 0.426 130 Y N 2.890 123.212 120.300 0.037 0.000 2.485 130 Y HA 0.389 4.939 4.550 -0.000 0.000 0.345 130 Y C -0.629 175.276 175.900 0.010 0.000 0.998 130 Y CA -0.829 57.309 58.100 0.064 0.000 1.059 130 Y CB 1.569 40.135 38.460 0.176 0.000 1.234 130 Y HN 0.440 nan 8.280 nan 0.000 0.461 131 L N 3.101 124.334 121.223 0.017 0.000 2.298 131 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 131 L C -0.142 176.744 176.870 0.027 0.000 1.013 131 L CA -0.784 53.999 54.840 -0.095 0.000 0.824 131 L CB 1.458 43.144 42.059 -0.622 0.000 1.221 131 L HN 0.718 nan 8.230 nan 0.000 0.418 132 A N 2.638 125.371 122.820 -0.146 0.000 2.437 132 A HA 0.134 4.453 4.320 -0.000 0.000 0.303 132 A C 0.078 177.590 177.584 -0.120 0.000 1.324 132 A CA -0.281 51.466 52.037 -0.483 0.000 0.983 132 A CB -0.493 18.134 19.000 -0.622 0.000 1.142 132 A HN 0.814 nan 8.150 nan 0.000 0.541 133 H N 3.414 122.420 119.070 -0.107 0.000 3.145 133 H HA 0.072 4.628 4.556 -0.000 0.000 0.263 133 H C 1.298 176.447 175.328 -0.299 0.000 1.057 133 H CA 1.034 56.896 56.048 -0.310 0.000 1.477 133 H CB -0.009 29.588 29.762 -0.275 0.000 1.529 133 H HN 1.035 nan 8.280 nan 0.000 0.508 134 R N 2.561 122.691 120.500 -0.616 0.000 2.902 134 R HA -0.235 4.104 4.340 -0.000 0.000 0.237 134 R C -0.448 175.661 176.300 -0.319 0.000 0.777 134 R CA 1.768 57.537 56.100 -0.551 0.000 1.747 134 R CB -0.627 29.144 30.300 -0.882 0.000 1.248 134 R HN 0.728 nan 8.270 nan 0.000 0.577 135 R N 0.434 120.771 120.500 -0.273 0.000 2.707 135 R HA 0.608 4.948 4.340 -0.000 0.000 0.272 135 R C -1.599 174.633 176.300 -0.113 0.000 1.011 135 R CA -0.226 55.789 56.100 -0.142 0.000 0.893 135 R CB 1.550 31.782 30.300 -0.115 0.000 1.233 135 R HN 0.184 nan 8.270 nan 0.000 0.464 136 I N 5.270 125.843 120.570 0.004 0.000 2.517 136 I HA 0.434 4.603 4.170 -0.000 0.000 0.280 136 I C -2.478 173.727 176.117 0.146 0.000 1.061 136 I CA -2.396 58.966 61.300 0.103 0.000 1.091 136 I CB 2.103 40.206 38.000 0.173 0.000 1.205 136 I HN 0.514 nan 8.210 nan 0.000 0.459 137 P HA 0.212 nan 4.420 nan 0.000 0.271 137 P C -2.289 175.054 177.300 0.072 0.000 1.218 137 P CA -1.064 62.071 63.100 0.057 0.000 0.780 137 P CB 0.478 32.201 31.700 0.039 0.000 0.901 138 P HA -0.155 nan 4.420 nan 0.000 0.219 138 P C 0.967 178.298 177.300 0.052 0.000 1.146 138 P CA 1.466 64.592 63.100 0.043 0.000 0.808 138 P CB 0.076 31.787 31.700 0.019 0.000 0.779 139 E N -0.546 119.665 120.200 0.018 0.000 2.472 139 E HA -0.088 4.261 4.350 -0.000 0.000 0.200 139 E C 1.572 178.142 176.600 -0.049 0.000 1.046 139 E CA 0.741 57.117 56.400 -0.039 0.000 0.871 139 E CB -0.756 28.903 29.700 -0.069 0.000 0.806 139 E HN 0.425 nan 8.360 nan 0.000 0.533 140 N N -1.048 117.706 118.700 0.090 0.000 2.407 140 N HA 0.182 4.921 4.740 -0.000 0.000 0.182 140 N C -0.258 175.442 175.510 0.316 0.000 1.079 140 N CA -0.198 52.952 53.050 0.167 0.000 0.882 140 N CB 0.690 39.286 38.487 0.182 0.000 1.106 140 N HN 0.011 nan 8.380 nan 0.000 0.461 141 I N 1.338 122.071 120.570 0.272 0.000 2.556 141 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 141 I C 1.416 177.617 176.117 0.139 0.000 1.114 141 I CA 0.244 61.695 61.300 0.251 0.000 1.418 141 I CB 1.156 39.336 38.000 0.300 0.000 1.394 141 I HN 0.206 nan 8.210 nan 0.000 0.552 142 R N 5.717 126.168 120.500 -0.081 0.000 2.076 142 R HA 0.287 4.626 4.340 -0.000 0.000 0.203 142 R C 0.769 176.863 176.300 -0.343 0.000 1.229 142 R CA 0.040 55.792 56.100 -0.579 0.000 1.094 142 R CB 0.601 30.360 30.300 -0.901 0.000 0.991 142 R HN 0.642 nan 8.270 nan 0.000 0.471 143 R N -0.046 120.399 120.500 -0.091 0.000 2.888 143 R HA 0.493 4.833 4.340 -0.000 0.000 0.264 143 R C -1.832 174.603 176.300 0.224 0.000 1.045 143 R CA -0.691 55.450 56.100 0.069 0.000 0.962 143 R CB 2.384 32.686 30.300 0.003 0.000 1.210 143 R HN 0.034 nan 8.270 nan 0.000 0.479 144 V N 0.331 120.383 119.914 0.230 0.000 3.114 144 V HA 0.652 4.772 4.120 -0.000 0.000 0.308 144 V C -1.651 174.487 176.094 0.074 0.000 1.168 144 V CA -0.258 62.040 62.300 -0.003 0.000 1.015 144 V CB 2.722 34.356 31.823 -0.314 0.000 1.050 144 V HN 0.892 nan 8.190 nan 0.000 0.433 145 T N 4.887 119.444 114.554 0.003 0.000 2.841 145 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 145 T C -0.793 173.919 174.700 0.019 0.000 0.991 145 T CA -0.408 61.735 62.100 0.071 0.000 0.966 145 T CB 1.198 70.108 68.868 0.071 0.000 0.962 145 T HN 0.813 nan 8.240 nan 0.000 0.438 146 R N 2.891 123.408 120.500 0.028 0.000 2.310 146 R HA 0.629 4.969 4.340 -0.000 0.000 0.324 146 R C -1.452 174.755 176.300 -0.155 0.000 0.955 146 R CA -0.464 55.503 56.100 -0.221 0.000 0.830 146 R CB 0.647 30.834 30.300 -0.188 0.000 1.154 146 R HN 0.437 nan 8.270 nan 0.000 0.458 147 V N 5.893 125.677 119.914 -0.216 0.000 2.398 147 V HA 0.295 4.414 4.120 -0.000 0.000 0.286 147 V C -0.912 175.142 176.094 -0.067 0.000 1.026 147 V CA -0.753 61.517 62.300 -0.050 0.000 0.868 147 V CB 1.105 32.966 31.823 0.063 0.000 0.982 147 V HN 0.676 nan 8.190 nan 0.000 0.443 148 Y N 4.647 124.909 120.300 -0.064 0.000 2.393 148 Y HA 0.735 5.285 4.550 -0.000 0.000 0.341 148 Y C -0.680 175.302 175.900 0.137 0.000 0.988 148 Y CA -0.801 57.282 58.100 -0.027 0.000 1.078 148 Y CB 1.644 40.068 38.460 -0.061 0.000 1.203 148 Y HN 0.806 nan 8.280 nan 0.000 0.453 149 H N 4.824 123.455 119.070 -0.733 0.000 2.782 149 H HA 0.323 4.879 4.556 -0.000 0.000 0.347 149 H C -1.481 173.456 175.328 -0.652 0.000 1.038 149 H CA -0.812 54.924 56.048 -0.520 0.000 1.255 149 H CB 0.914 30.596 29.762 -0.133 0.000 1.623 149 H HN 0.688 nan 8.280 nan 0.000 0.525 150 N N 3.434 121.603 118.700 -0.885 0.000 2.469 150 N HA 0.111 4.851 4.740 -0.000 0.000 0.239 150 N C 1.135 176.287 175.510 -0.597 0.000 1.053 150 N CA 0.620 53.437 53.050 -0.389 0.000 0.937 150 N CB 1.075 39.554 38.487 -0.014 0.000 1.163 150 N HN 0.991 nan 8.380 nan 0.000 0.509 151 G N 3.461 112.070 108.800 -0.318 0.000 2.469 151 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 151 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 151 G C 1.353 176.199 174.900 -0.089 0.000 1.150 151 G CA 0.827 45.911 45.100 -0.026 0.000 0.763 151 G HN 0.612 nan 8.290 nan 0.000 0.561 152 I N 1.483 121.947 120.570 -0.176 0.000 2.226 152 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 152 I C 3.066 179.145 176.117 -0.064 0.000 1.100 152 I CA 2.040 63.282 61.300 -0.097 0.000 1.374 152 I CB -0.768 37.183 38.000 -0.081 0.000 1.057 152 I HN 0.327 nan 8.210 nan 0.000 0.413 153 T N -2.621 111.885 114.554 -0.080 0.000 3.031 153 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 153 T C 1.649 176.301 174.700 -0.081 0.000 1.060 153 T CA 0.517 62.584 62.100 -0.054 0.000 1.135 153 T CB -0.001 68.855 68.868 -0.020 0.000 0.896 153 T HN 0.537 nan 8.240 nan 0.000 0.472 154 G N 1.298 109.987 108.800 -0.184 0.000 2.131 154 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.201 154 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.201 154 G C -0.417 174.354 174.900 -0.214 0.000 1.000 154 G CA -0.172 44.832 45.100 -0.160 0.000 0.680 154 G HN 0.662 nan 8.290 nan 0.000 0.514 155 E N 0.526 120.537 120.200 -0.316 0.000 2.283 155 E HA 0.560 4.909 4.350 -0.000 0.000 0.278 155 E C -0.214 176.292 176.600 -0.156 0.000 1.027 155 E CA -0.073 56.243 56.400 -0.138 0.000 0.843 155 E CB 1.231 30.934 29.700 0.006 0.000 1.062 155 E HN 0.110 nan 8.360 nan 0.000 0.401 156 T N 1.962 116.534 114.554 0.031 0.000 2.824 156 T HA 0.367 4.717 4.350 -0.000 0.000 0.282 156 T C -0.689 174.092 174.700 0.136 0.000 0.993 156 T CA -0.656 61.512 62.100 0.113 0.000 0.967 156 T CB 1.501 70.458 68.868 0.149 0.000 0.960 156 T HN 0.270 nan 8.240 nan 0.000 0.441 157 T N 3.048 117.716 114.554 0.190 0.000 2.934 157 T HA 0.358 4.708 4.350 -0.000 0.000 0.328 157 T C -0.035 174.725 174.700 0.100 0.000 1.068 157 T CA -0.506 61.684 62.100 0.151 0.000 1.018 157 T CB 0.868 69.849 68.868 0.188 0.000 1.009 157 T HN 0.481 nan 8.240 nan 0.000 0.471 158 T N 4.091 118.682 114.554 0.062 0.000 2.817 158 T HA 0.611 4.960 4.350 -0.000 0.000 0.293 158 T C 0.354 175.071 174.700 0.028 0.000 0.964 158 T CA -0.465 61.661 62.100 0.043 0.000 1.085 158 T CB 0.645 69.533 68.868 0.033 0.000 0.921 158 T HN 0.742 nan 8.240 nan 0.000 0.502 159 T N 1.039 115.619 114.554 0.044 0.000 2.993 159 T HA 0.524 4.873 4.350 -0.000 0.000 0.312 159 T C -1.168 173.564 174.700 0.053 0.000 1.115 159 T CA -1.135 60.970 62.100 0.008 0.000 1.027 159 T CB 1.869 70.764 68.868 0.045 0.000 1.116 159 T HN 0.345 nan 8.240 nan 0.000 0.464 160 E N 1.648 121.795 120.200 -0.089 0.000 2.212 160 E HA 0.565 4.915 4.350 -0.000 0.000 0.270 160 E C -1.277 175.246 176.600 -0.128 0.000 0.956 160 E CA -0.620 55.792 56.400 0.020 0.000 0.825 160 E CB 1.956 31.657 29.700 0.003 0.000 1.167 160 E HN 0.711 nan 8.360 nan 0.000 0.400 161 Y N -0.726 119.625 120.300 0.086 0.000 2.562 161 Y HA 0.329 4.879 4.550 -0.000 0.000 0.345 161 Y C -0.098 175.935 175.900 0.222 0.000 1.045 161 Y CA -0.772 57.420 58.100 0.154 0.000 1.028 161 Y CB 2.213 40.781 38.460 0.180 0.000 1.297 161 Y HN 0.236 nan 8.280 nan 0.000 0.463 162 S N 1.073 116.974 115.700 0.335 0.000 2.536 162 S HA 0.343 4.813 4.470 -0.000 0.000 0.298 162 S C -1.209 173.329 174.600 -0.103 0.000 1.083 162 S CA -0.914 57.339 58.200 0.088 0.000 0.995 162 S CB 1.391 64.589 63.200 -0.004 0.000 1.058 162 S HN 0.581 nan 8.310 nan 0.000 0.488 163 N N 1.295 119.601 118.700 -0.657 0.000 2.414 163 N HA 0.454 5.194 4.740 -0.000 0.000 0.256 163 N C 0.644 175.986 175.510 -0.281 0.000 1.029 163 N CA -0.432 52.071 53.050 -0.912 0.000 0.948 163 N CB 1.275 38.858 38.487 -1.507 0.000 1.102 163 N HN 0.620 nan 8.380 nan 0.000 0.496 164 A N 4.596 127.343 122.820 -0.121 0.000 1.898 164 A HA -0.089 4.230 4.320 -0.000 0.000 0.216 164 A C 1.938 179.518 177.584 -0.007 0.000 1.181 164 A CA 1.042 53.065 52.037 -0.023 0.000 0.620 164 A CB -0.271 18.733 19.000 0.008 0.000 0.819 164 A HN 0.808 nan 8.150 nan 0.000 0.442 165 R N -1.829 118.653 120.500 -0.029 0.000 2.170 165 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 165 R C 0.513 176.804 176.300 -0.015 0.000 1.145 165 R CA 0.838 56.926 56.100 -0.020 0.000 0.984 165 R CB -0.676 29.615 30.300 -0.015 0.000 0.869 165 R HN 0.613 nan 8.270 nan 0.000 0.455 166 Y N 1.500 121.716 120.300 -0.140 0.000 2.865 166 Y HA -0.066 4.483 4.550 -0.000 0.000 0.338 166 Y C -0.383 175.473 175.900 -0.074 0.000 1.269 166 Y CA -0.074 57.956 58.100 -0.116 0.000 1.585 166 Y CB 0.441 38.810 38.460 -0.152 0.000 1.224 166 Y HN -0.282 nan 8.280 nan 0.000 0.554 167 V N 7.645 127.159 119.914 -0.667 0.000 2.370 167 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 167 V C 0.150 175.712 176.094 -0.887 0.000 1.029 167 V CA -0.635 61.337 62.300 -0.547 0.000 0.870 167 V CB 1.288 32.932 31.823 -0.298 0.000 0.984 167 V HN 0.871 nan 8.190 nan 0.000 0.451 168 S N 5.171 120.538 115.700 -0.554 0.000 2.580 168 S HA 0.503 4.973 4.470 -0.000 0.000 0.274 168 S C -0.473 174.002 174.600 -0.208 0.000 1.329 168 S CA -0.342 57.656 58.200 -0.337 0.000 1.036 168 S CB 0.503 63.684 63.200 -0.032 0.000 0.919 168 S HN 0.767 nan 8.310 nan 0.000 0.515 169 Q N 1.759 121.480 119.800 -0.132 0.000 2.575 169 Q HA 0.295 4.635 4.340 -0.000 0.000 0.290 169 Q C -1.582 174.392 176.000 -0.043 0.000 0.963 169 Q CA -0.860 54.892 55.803 -0.085 0.000 0.783 169 Q CB 1.482 30.161 28.738 -0.098 0.000 1.467 169 Q HN 0.614 nan 8.270 nan 0.000 0.402 170 Q N 1.940 121.720 119.800 -0.034 0.000 2.626 170 Q HA 0.350 4.690 4.340 -0.000 0.000 0.239 170 Q C -0.360 175.622 176.000 -0.030 0.000 1.101 170 Q CA -0.060 55.729 55.803 -0.024 0.000 0.918 170 Q CB 0.977 29.706 28.738 -0.016 0.000 1.151 170 Q HN 0.823 nan 8.270 nan 0.000 0.531 171 T N -1.205 113.323 114.554 -0.044 0.000 2.773 171 T HA 0.930 5.279 4.350 -0.000 0.000 0.278 171 T C -0.124 174.529 174.700 -0.077 0.000 1.011 171 T CA -0.905 61.165 62.100 -0.051 0.000 1.014 171 T CB 2.299 71.136 68.868 -0.053 0.000 1.293 171 T HN 0.551 nan 8.240 nan 0.000 0.554 172 R N -0.799 119.649 120.500 -0.086 0.000 2.728 172 R HA 0.700 5.039 4.340 -0.000 0.000 0.274 172 R C -0.672 175.565 176.300 -0.104 0.000 1.032 172 R CA -1.158 54.869 56.100 -0.121 0.000 0.866 172 R CB 0.691 30.942 30.300 -0.081 0.000 1.263 172 R HN 0.948 nan 8.270 nan 0.000 0.475 173 A N 1.300 124.039 122.820 -0.135 0.000 2.567 173 A HA 0.010 4.330 4.320 -0.000 0.000 0.236 173 A C -0.010 177.583 177.584 0.016 0.000 1.088 173 A CA 0.129 52.151 52.037 -0.025 0.000 0.776 173 A CB -0.076 18.936 19.000 0.020 0.000 1.033 173 A HN 0.659 nan 8.150 nan 0.000 0.513 174 N N 1.086 119.771 118.700 -0.025 0.000 2.442 174 N HA 0.172 4.911 4.740 -0.000 0.000 0.265 174 N C -1.415 174.143 175.510 0.080 0.000 1.138 174 N CA -1.837 51.181 53.050 -0.052 0.000 0.956 174 N CB 1.032 39.317 38.487 -0.337 0.000 1.067 174 N HN 0.325 nan 8.380 nan 0.000 0.474 175 P HA -0.049 nan 4.420 nan 0.000 0.226 175 P C -0.583 176.804 177.300 0.146 0.000 1.153 175 P CA 0.700 63.873 63.100 0.120 0.000 0.777 175 P CB 0.385 32.138 31.700 0.089 0.000 0.794 176 N N 1.160 119.966 118.700 0.176 0.000 2.438 176 N HA 0.290 5.030 4.740 -0.000 0.000 0.282 176 N C -2.557 173.135 175.510 0.303 0.000 1.037 176 N CA -1.823 51.349 53.050 0.204 0.000 0.942 176 N CB 0.441 39.037 38.487 0.181 0.000 1.136 176 N HN 0.016 nan 8.380 nan 0.000 0.481 177 P HA -0.029 nan 4.420 nan 0.000 0.267 177 P C -0.428 176.978 177.300 0.176 0.000 1.200 177 P CA 0.160 63.381 63.100 0.200 0.000 0.772 177 P CB 0.280 32.055 31.700 0.125 0.000 0.855 178 Y N 2.616 122.876 120.300 -0.067 0.000 2.336 178 Y HA 0.353 4.902 4.550 -0.000 0.000 0.331 178 Y C 0.446 176.262 175.900 -0.141 0.000 1.211 178 Y CA 0.344 58.248 58.100 -0.327 0.000 1.346 178 Y CB 0.461 38.599 38.460 -0.536 0.000 1.271 178 Y HN 0.350 nan 8.280 nan 0.000 0.538 179 T N 1.525 115.653 114.554 -0.711 0.000 2.876 179 T HA 0.798 5.148 4.350 -0.000 0.000 0.289 179 T C -0.831 173.581 174.700 -0.480 0.000 1.014 179 T CA -0.741 61.121 62.100 -0.398 0.000 0.986 179 T CB 1.324 70.055 68.868 -0.229 0.000 1.021 179 T HN 0.690 nan 8.240 nan 0.000 0.458 180 S N 1.394 116.995 115.700 -0.164 0.000 2.638 180 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 180 S C -0.620 173.964 174.600 -0.027 0.000 1.157 180 S CA -1.342 56.805 58.200 -0.087 0.000 0.826 180 S CB 1.737 64.951 63.200 0.023 0.000 1.139 180 S HN 0.894 nan 8.310 nan 0.000 0.474 181 R N 0.184 120.680 120.500 -0.007 0.000 2.583 181 R HA 0.370 4.710 4.340 -0.000 0.000 0.268 181 R C 0.513 176.701 176.300 -0.188 0.000 1.101 181 R CA -0.725 55.382 56.100 0.012 0.000 1.180 181 R CB 0.558 30.895 30.300 0.062 0.000 1.128 181 R HN 0.715 nan 8.270 nan 0.000 0.568 182 R N 0.827 121.169 120.500 -0.264 0.000 2.698 182 R HA -0.059 4.280 4.340 -0.000 0.000 0.266 182 R C -0.378 175.907 176.300 -0.024 0.000 1.026 182 R CA 0.386 56.270 56.100 -0.360 0.000 1.102 182 R CB 0.557 30.883 30.300 0.044 0.000 0.978 182 R HN 0.521 nan 8.270 nan 0.000 0.436 183 S N 1.808 117.556 115.700 0.080 0.000 2.592 183 S HA 0.229 4.699 4.470 -0.000 0.000 0.271 183 S C 0.144 174.788 174.600 0.073 0.000 1.326 183 S CA -0.596 57.656 58.200 0.087 0.000 1.024 183 S CB 1.044 64.301 63.200 0.095 0.000 0.921 183 S HN 0.507 nan 8.310 nan 0.000 0.527 184 V N 1.256 121.207 119.914 0.062 0.000 2.727 184 V HA 0.790 4.909 4.120 -0.000 0.000 0.336 184 V C -0.023 176.101 176.094 0.051 0.000 1.228 184 V CA -0.320 62.013 62.300 0.055 0.000 1.270 184 V CB -0.464 31.387 31.823 0.048 0.000 1.486 184 V HN 0.861 nan 8.190 nan 0.000 0.638 185 A N 0.593 123.447 122.820 0.056 0.000 2.386 185 A HA 0.841 5.161 4.320 -0.000 0.000 0.311 185 A C 0.230 177.845 177.584 0.052 0.000 1.068 185 A CA -0.183 51.885 52.037 0.052 0.000 0.743 185 A CB 1.702 20.735 19.000 0.055 0.000 1.258 185 A HN 1.007 nan 8.150 nan 0.000 0.429 186 S N 1.625 117.353 115.700 0.047 0.000 2.414 186 S HA 0.485 4.955 4.470 -0.000 0.000 0.290 186 S C -0.292 174.338 174.600 0.051 0.000 1.160 186 S CA -0.058 58.167 58.200 0.042 0.000 1.069 186 S CB -0.644 62.576 63.200 0.034 0.000 1.012 186 S HN 0.445 nan 8.310 nan 0.000 0.510 187 I N 4.079 124.679 120.570 0.050 0.000 2.328 187 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 187 I C 0.942 177.072 176.117 0.022 0.000 1.012 187 I CA -0.776 60.562 61.300 0.063 0.000 1.195 187 I CB 1.615 39.657 38.000 0.070 0.000 1.350 187 I HN 0.442 nan 8.210 nan 0.000 0.464 188 V N 5.272 125.178 119.914 -0.012 0.000 2.453 188 V HA 0.103 4.223 4.120 -0.000 0.000 0.247 188 V C 1.152 177.078 176.094 -0.281 0.000 1.048 188 V CA 1.319 63.489 62.300 -0.217 0.000 1.049 188 V CB -0.932 30.595 31.823 -0.494 0.000 0.672 188 V HN 0.977 nan 8.190 nan 0.000 0.457 189 G N -1.515 107.232 108.800 -0.088 0.000 2.321 189 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 189 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 189 G C -1.002 174.099 174.900 0.335 0.000 1.287 189 G CA -0.295 44.843 45.100 0.065 0.000 0.846 189 G HN -0.115 nan 8.290 nan 0.000 0.508 190 T N 1.462 116.186 114.554 0.285 0.000 2.752 190 T HA 0.422 4.771 4.350 -0.000 0.000 0.295 190 T C 0.545 175.382 174.700 0.230 0.000 0.923 190 T CA 0.178 62.413 62.100 0.225 0.000 1.112 190 T CB 0.257 69.240 68.868 0.191 0.000 0.884 190 T HN 0.381 nan 8.240 nan 0.000 0.525 191 L N 4.288 125.556 121.223 0.075 0.000 2.331 191 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 191 L C -0.039 176.777 176.870 -0.090 0.000 1.106 191 L CA -0.357 54.424 54.840 -0.098 0.000 0.824 191 L CB 0.999 42.974 42.059 -0.139 0.000 1.142 191 L HN 0.340 nan 8.230 nan 0.000 0.443 192 V N 4.306 124.137 119.914 -0.137 0.000 3.012 192 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 192 V C -0.665 175.331 176.094 -0.163 0.000 1.166 192 V CA -0.727 61.464 62.300 -0.182 0.000 0.974 192 V CB 2.862 34.479 31.823 -0.343 0.000 1.040 192 V HN 0.775 nan 8.190 nan 0.000 0.428 193 R N 4.545 124.960 120.500 -0.141 0.000 2.349 193 R HA 0.549 4.889 4.340 -0.000 0.000 0.299 193 R C -0.341 175.897 176.300 -0.104 0.000 1.027 193 R CA -0.682 55.364 56.100 -0.090 0.000 0.958 193 R CB 1.074 31.349 30.300 -0.043 0.000 1.047 193 R HN 0.621 nan 8.270 nan 0.000 0.468 194 M N 2.171 121.726 119.600 -0.075 0.000 2.159 194 M HA 0.225 4.705 4.480 -0.000 0.000 0.293 194 M C 0.435 176.698 176.300 -0.063 0.000 1.186 194 M CA -0.223 55.029 55.300 -0.080 0.000 1.073 194 M CB 0.264 32.828 32.600 -0.059 0.000 1.419 194 M HN 0.839 nan 8.290 nan 0.000 0.490 195 A N 1.808 124.580 122.820 -0.081 0.000 1.852 195 A HA -0.103 4.216 4.320 -0.000 0.000 0.247 195 A C -2.112 175.383 177.584 -0.148 0.000 1.259 195 A CA -0.051 51.920 52.037 -0.110 0.000 0.749 195 A CB -2.111 16.839 19.000 -0.083 0.000 1.176 195 A HN 0.502 nan 8.150 nan 0.000 0.290 196 P HA 0.469 nan 4.420 nan 0.000 0.283 196 P C -0.099 177.171 177.300 -0.050 0.000 1.278 196 P CA -0.637 62.401 63.100 -0.103 0.000 0.834 196 P CB 1.043 32.696 31.700 -0.079 0.000 1.150 197 V N 1.348 121.222 119.914 -0.067 0.000 2.409 197 V HA 0.043 4.162 4.120 -0.000 0.000 0.270 197 V C 0.494 176.561 176.094 -0.046 0.000 1.019 197 V CA 0.535 62.705 62.300 -0.218 0.000 1.066 197 V CB 0.028 31.540 31.823 -0.519 0.000 1.021 197 V HN 0.207 nan 8.190 nan 0.000 0.476 198 V N 4.215 124.074 119.914 -0.092 0.000 2.735 198 V HA 0.621 4.741 4.120 -0.000 0.000 0.310 198 V C 0.774 176.810 176.094 -0.096 0.000 1.061 198 V CA -0.652 61.627 62.300 -0.036 0.000 0.913 198 V CB 1.955 33.617 31.823 -0.269 0.000 1.005 198 V HN 0.853 nan 8.190 nan 0.000 0.428 199 G N 2.096 110.873 108.800 -0.039 0.000 2.305 199 G HA2 0.342 4.302 3.960 -0.000 0.000 0.243 199 G HA3 0.342 4.302 3.960 -0.000 0.000 0.243 199 G C 1.117 175.963 174.900 -0.091 0.000 1.288 199 G CA 0.366 45.425 45.100 -0.070 0.000 0.901 199 G HN 1.209 nan 8.290 nan 0.000 0.516 200 A N 2.063 124.830 122.820 -0.089 0.000 1.903 200 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 200 A C 2.628 180.191 177.584 -0.035 0.000 1.191 200 A CA 2.119 54.124 52.037 -0.054 0.000 0.638 200 A CB -0.843 18.130 19.000 -0.045 0.000 0.823 200 A HN 0.727 nan 8.150 nan 0.000 0.451 201 c N -1.525 117.001 118.600 -0.123 0.000 2.413 201 c HA -0.138 4.432 4.570 -0.000 0.000 0.277 201 c C 2.764 176.777 174.090 -0.127 0.000 1.228 201 c CA 1.473 57.695 56.329 -0.178 0.000 1.731 201 c CB -1.205 41.032 42.510 -0.455 0.000 2.042 201 c HN 0.750 nan 8.230 nan 0.000 0.468 202 M N 1.058 120.606 119.600 -0.088 0.000 2.059 202 M HA -0.138 4.341 4.480 -0.000 0.000 0.259 202 M C 2.401 178.683 176.300 -0.030 0.000 1.072 202 M CA 2.268 57.540 55.300 -0.046 0.000 1.117 202 M CB -0.395 32.193 32.600 -0.019 0.000 1.320 202 M HN 0.367 nan 8.290 nan 0.000 0.408 203 A N 0.395 123.163 122.820 -0.088 0.000 1.908 203 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 203 A C 2.134 179.808 177.584 0.151 0.000 1.181 203 A CA 1.678 53.698 52.037 -0.027 0.000 0.627 203 A CB -0.706 18.246 19.000 -0.079 0.000 0.818 203 A HN 0.528 nan 8.150 nan 0.000 0.445 204 R N -0.709 119.869 120.500 0.130 0.000 2.090 204 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 204 R C 2.215 178.671 176.300 0.260 0.000 1.110 204 R CA 1.257 57.504 56.100 0.246 0.000 0.973 204 R CB -0.407 30.110 30.300 0.363 0.000 0.869 204 R HN 0.707 nan 8.270 nan 0.000 0.440 205 Q N -0.035 119.783 119.800 0.030 0.000 2.291 205 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 205 Q C 1.093 177.117 176.000 0.041 0.000 0.970 205 Q CA 1.110 56.833 55.803 -0.134 0.000 0.876 205 Q CB 0.135 28.656 28.738 -0.362 0.000 0.935 205 Q HN 0.210 nan 8.270 nan 0.000 0.455 206 A N 1.015 123.921 122.820 0.145 0.000 2.503 206 A HA 0.048 4.368 4.320 -0.000 0.000 0.263 206 A C -0.220 177.490 177.584 0.210 0.000 1.360 206 A CA 0.108 52.258 52.037 0.189 0.000 0.969 206 A CB 0.073 19.296 19.000 0.371 0.000 1.000 206 A HN 0.038 nan 8.150 nan 0.000 0.530 207 E N -0.156 120.166 120.200 0.202 0.000 2.320 207 E HA 0.701 5.051 4.350 -0.000 0.000 0.264 207 E C -0.329 176.361 176.600 0.151 0.000 0.923 207 E CA -0.149 56.364 56.400 0.188 0.000 0.796 207 E CB 1.992 31.815 29.700 0.205 0.000 1.262 207 E HN 0.389 nan 8.360 nan 0.000 0.428 208 S N -0.918 114.852 115.700 0.116 0.000 2.930 208 S HA 0.388 4.857 4.470 -0.000 0.000 0.306 208 S C -0.889 173.752 174.600 0.068 0.000 1.238 208 S CA -0.795 57.457 58.200 0.086 0.000 1.000 208 S CB 0.512 63.742 63.200 0.050 0.000 1.342 208 S HN 0.380 nan 8.310 nan 0.000 0.575 209 S N 0.930 116.657 115.700 0.045 0.000 2.457 209 S HA 0.717 5.187 4.470 -0.000 0.000 0.216 209 S C -0.489 174.127 174.600 0.028 0.000 1.392 209 S CA -0.499 57.722 58.200 0.036 0.000 1.102 209 S CB -0.683 62.533 63.200 0.026 0.000 1.114 209 S HN 0.881 nan 8.310 nan 0.000 0.484 222 A N 1.518 124.351 122.820 0.021 0.000 2.310 222 A HA 0.581 4.901 4.320 -0.000 0.000 0.299 222 A C -0.239 177.359 177.584 0.025 0.000 1.147 222 A CA -0.319 51.729 52.037 0.019 0.000 0.818 222 A CB 0.580 19.583 19.000 0.004 0.000 1.096 222 A HN 0.614 nan 8.150 nan 0.000 0.495 223 M N 3.517 123.136 119.600 0.033 0.000 2.146 223 M HA 0.257 4.736 4.480 -0.000 0.000 0.352 223 M C -0.900 175.406 176.300 0.011 0.000 1.343 223 M CA -0.185 55.138 55.300 0.039 0.000 1.115 223 M CB 0.318 32.958 32.600 0.066 0.000 1.657 223 M HN 0.385 nan 8.290 nan 0.000 0.471 224 V N 7.751 127.667 119.914 0.003 0.000 2.364 224 V HA 0.093 4.213 4.120 -0.000 0.000 0.252 224 V C 0.273 176.344 176.094 -0.038 0.000 1.075 224 V CA 0.106 62.394 62.300 -0.019 0.000 1.033 224 V CB -0.410 31.403 31.823 -0.016 0.000 1.116 224 V HN 0.735 nan 8.190 nan 0.000 0.488 225 L N 5.731 126.917 121.223 -0.062 0.000 2.350 225 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 225 L C -0.062 176.716 176.870 -0.154 0.000 1.099 225 L CA -0.145 54.632 54.840 -0.104 0.000 0.808 225 L CB 1.700 43.691 42.059 -0.112 0.000 1.149 225 L HN 0.337 nan 8.230 nan 0.000 0.442 226 V N 2.036 121.847 119.914 -0.172 0.000 3.130 226 V HA 0.374 4.493 4.120 -0.000 0.000 0.310 226 V C -1.270 174.713 176.094 -0.186 0.000 1.158 226 V CA -0.564 61.637 62.300 -0.164 0.000 1.029 226 V CB 2.759 34.547 31.823 -0.058 0.000 1.057 226 V HN 0.381 nan 8.190 nan 0.000 0.436 227 Y N 3.582 123.912 120.300 0.051 0.000 2.556 227 Y HA 0.225 4.775 4.550 -0.000 0.000 0.352 227 Y C 0.837 176.824 175.900 0.146 0.000 1.006 227 Y CA -0.189 57.961 58.100 0.084 0.000 1.277 227 Y CB 0.033 38.542 38.460 0.082 0.000 1.136 227 Y HN 0.681 nan 8.280 nan 0.000 0.523 228 Y N 2.016 122.393 120.300 0.128 0.000 2.133 228 Y HA -0.374 4.176 4.550 -0.000 0.000 0.279 228 Y C 1.698 177.640 175.900 0.070 0.000 1.209 228 Y CA 2.233 60.362 58.100 0.048 0.000 1.152 228 Y CB -0.168 38.285 38.460 -0.011 0.000 0.961 228 Y HN 0.603 nan 8.280 nan 0.000 0.512 229 E N -0.670 119.687 120.200 0.262 0.000 2.110 229 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 229 E C 2.341 179.044 176.600 0.170 0.000 0.988 229 E CA 1.648 58.130 56.400 0.137 0.000 0.804 229 E CB -0.439 29.309 29.700 0.079 0.000 0.745 229 E HN 0.526 nan 8.360 nan 0.000 0.458 230 S N 0.547 116.392 115.700 0.242 0.000 2.447 230 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 230 S C 1.730 176.534 174.600 0.340 0.000 1.006 230 S CA 1.047 59.421 58.200 0.291 0.000 0.957 230 S CB -0.164 63.221 63.200 0.308 0.000 0.773 230 S HN 0.416 nan 8.310 nan 0.000 0.507 231 I N -1.281 119.448 120.570 0.266 0.000 4.327 231 I HA 0.534 4.704 4.170 -0.000 0.000 0.331 231 I C 1.665 177.865 176.117 0.138 0.000 1.348 231 I CA 0.374 61.816 61.300 0.237 0.000 1.152 231 I CB -1.006 37.122 38.000 0.213 0.000 1.151 231 I HN 0.139 nan 8.210 nan 0.000 0.410 232 A N 0.565 123.458 122.820 0.122 0.000 2.186 232 A HA -0.047 4.272 4.320 -0.000 0.000 0.219 232 A C 0.414 177.890 177.584 -0.180 0.000 1.159 232 A CA 1.151 53.167 52.037 -0.035 0.000 0.680 232 A CB -0.669 18.206 19.000 -0.208 0.000 0.787 232 A HN 0.530 nan 8.150 nan 0.000 0.467 233 Y N -1.506 118.716 120.300 -0.130 0.000 2.536 233 Y HA 0.449 4.998 4.550 -0.000 0.000 0.347 233 Y C 0.775 176.512 175.900 -0.271 0.000 1.000 233 Y CA -0.794 57.189 58.100 -0.195 0.000 1.051 233 Y CB 1.653 39.967 38.460 -0.245 0.000 1.259 233 Y HN 0.026 nan 8.280 nan 0.000 0.468 234 S N 1.420 117.118 115.700 -0.003 0.000 2.596 234 S HA 0.311 4.780 4.470 -0.000 0.000 0.260 234 S C -0.774 173.697 174.600 -0.215 0.000 1.336 234 S CA -0.207 57.973 58.200 -0.033 0.000 0.993 234 S CB 0.313 63.530 63.200 0.028 0.000 0.923 234 S HN 0.384 nan 8.310 nan 0.000 0.567 235 F N 0.000 119.986 119.950 0.060 0.000 2.286 235 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 235 F CA 0.000 58.025 58.000 0.041 0.000 1.383 235 F CB 0.000 39.021 39.000 0.036 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574