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 1qsf_1_D DATA FIRST_RESID 1 DATA SEQUENCE KEVEQNSGPL SVPEGAIASL NcTYSDRGSQ SFFWYRQYSG KSPELIMSIY DATA SEQUENCE SNGDKEDGXX RFTAQLNKAS QYVSLLIRDS QPSDSATYLc AVTXXXXTDS DATA SEQUENCE WGKLQFGAGT QVVVTPDIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKTVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.629 176.600 0.049 0.000 0.988 1 K CA 0.000 56.312 56.287 0.041 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 E N 1.318 121.550 120.200 0.054 0.000 2.038 2 E HA -0.077 4.273 4.350 0.000 0.000 0.195 2 E C 0.285 176.936 176.600 0.085 0.000 1.000 2 E CA 1.305 57.745 56.400 0.067 0.000 0.803 2 E CB 0.200 29.936 29.700 0.061 0.000 0.750 2 E HN -0.021 nan 8.360 nan 0.000 0.448 3 V N 1.303 121.264 119.914 0.079 0.000 2.628 3 V HA 0.215 4.335 4.120 0.000 0.000 0.306 3 V C -0.622 175.517 176.094 0.074 0.000 1.045 3 V CA -0.484 61.868 62.300 0.086 0.000 0.905 3 V CB 1.872 33.736 31.823 0.067 0.000 0.997 3 V HN 0.067 nan 8.190 nan 0.000 0.436 4 E N 3.444 123.689 120.200 0.075 0.000 2.220 4 E HA 0.366 4.716 4.350 0.000 0.000 0.256 4 E C -1.154 175.498 176.600 0.086 0.000 0.881 4 E CA -0.511 55.934 56.400 0.074 0.000 0.766 4 E CB 2.105 31.845 29.700 0.067 0.000 1.187 4 E HN 0.609 nan 8.360 nan 0.000 0.419 5 Q N 2.983 122.841 119.800 0.096 0.000 2.322 5 Q HA 0.056 4.396 4.340 0.000 0.000 0.256 5 Q C 0.976 177.049 176.000 0.122 0.000 0.960 5 Q CA -0.482 55.399 55.803 0.130 0.000 0.934 5 Q CB 0.990 29.822 28.738 0.157 0.000 1.200 5 Q HN 0.562 nan 8.270 nan 0.000 0.435 6 N N 1.890 120.667 118.700 0.128 0.000 2.184 6 N HA -0.283 4.457 4.740 0.000 0.000 0.188 6 N C 0.147 175.710 175.510 0.089 0.000 0.923 6 N CA 2.188 55.303 53.050 0.107 0.000 0.897 6 N CB -0.458 38.098 38.487 0.114 0.000 1.060 6 N HN 0.491 nan 8.380 nan 0.000 0.763 7 S N -2.948 112.807 115.700 0.092 0.000 2.571 7 S HA 0.748 5.218 4.470 0.000 0.000 0.284 7 S C 0.825 175.475 174.600 0.084 0.000 1.128 7 S CA -0.471 57.776 58.200 0.078 0.000 0.970 7 S CB 1.923 65.162 63.200 0.065 0.000 1.039 7 S HN 0.575 nan 8.310 nan 0.000 0.485 8 G N 2.085 110.930 108.800 0.075 0.000 2.679 8 G HA2 0.150 4.110 3.960 0.000 0.000 0.214 8 G HA3 0.150 4.110 3.960 0.000 0.000 0.214 8 G C -1.788 173.157 174.900 0.075 0.000 1.315 8 G CA 0.056 45.202 45.100 0.077 0.000 0.836 8 G HN 0.689 nan 8.290 nan 0.000 0.580 9 P HA 0.260 nan 4.420 nan 0.000 0.270 9 P C -0.876 176.460 177.300 0.060 0.000 1.242 9 P CA 0.248 63.385 63.100 0.062 0.000 0.768 9 P CB 1.587 33.320 31.700 0.055 0.000 0.820 10 L N 3.746 125.007 121.223 0.062 0.000 2.301 10 L HA 0.729 5.069 4.340 0.000 0.000 0.249 10 L C -0.842 176.057 176.870 0.049 0.000 1.069 10 L CA -0.548 54.323 54.840 0.052 0.000 0.865 10 L CB 2.100 44.188 42.059 0.049 0.000 1.467 10 L HN 0.549 nan 8.230 nan 0.000 0.419 11 S N -0.427 115.294 115.700 0.036 0.000 2.578 11 S HA 0.866 5.336 4.470 0.000 0.000 0.272 11 S C -1.660 172.951 174.600 0.018 0.000 1.145 11 S CA -0.781 57.438 58.200 0.033 0.000 0.835 11 S CB 1.483 64.706 63.200 0.038 0.000 1.104 11 S HN 0.594 nan 8.310 nan 0.000 0.458 12 V N 1.748 121.671 119.914 0.015 0.000 2.903 12 V HA 0.491 4.611 4.120 0.000 0.000 0.289 12 V C -2.644 173.453 176.094 0.006 0.000 1.355 12 V CA -1.328 60.975 62.300 0.004 0.000 0.953 12 V CB 2.416 34.231 31.823 -0.012 0.000 1.102 12 V HN 0.770 nan 8.190 nan 0.000 0.435 13 P HA 0.272 nan 4.420 nan 0.000 0.288 13 P C -0.288 177.009 177.300 -0.005 0.000 1.291 13 P CA -0.269 62.831 63.100 -0.001 0.000 0.766 13 P CB 0.618 32.318 31.700 -0.001 0.000 1.242 14 E N -1.040 119.154 120.200 -0.009 0.000 2.349 14 E HA 0.324 4.674 4.350 0.000 0.000 0.262 14 E C 1.060 177.652 176.600 -0.013 0.000 1.088 14 E CA 0.225 56.617 56.400 -0.012 0.000 0.899 14 E CB -0.084 29.605 29.700 -0.019 0.000 1.044 14 E HN 0.723 nan 8.360 nan 0.000 0.420 15 G N 1.242 110.033 108.800 -0.015 0.000 2.238 15 G HA2 -0.396 3.564 3.960 0.000 0.000 0.270 15 G HA3 -0.396 3.564 3.960 0.000 0.000 0.270 15 G C 0.574 175.464 174.900 -0.018 0.000 0.977 15 G CA 0.660 45.750 45.100 -0.017 0.000 0.639 15 G HN 0.738 nan 8.290 nan 0.000 0.544 16 A N -0.577 122.233 122.820 -0.016 0.000 2.267 16 A HA 0.747 5.067 4.320 0.000 0.000 0.276 16 A C 0.536 178.105 177.584 -0.024 0.000 1.336 16 A CA 0.351 52.378 52.037 -0.018 0.000 0.815 16 A CB 0.341 19.332 19.000 -0.015 0.000 1.256 16 A HN 0.791 nan 8.150 nan 0.000 0.512 17 I N -0.857 119.697 120.570 -0.028 0.000 2.530 17 I HA 0.539 4.709 4.170 0.000 0.000 0.297 17 I C 0.071 176.156 176.117 -0.053 0.000 1.011 17 I CA -0.412 60.866 61.300 -0.038 0.000 1.107 17 I CB 1.995 39.975 38.000 -0.033 0.000 1.285 17 I HN 0.612 nan 8.210 nan 0.000 0.436 18 A N 4.081 126.851 122.820 -0.083 0.000 2.319 18 A HA 0.658 4.978 4.320 0.000 0.000 0.310 18 A C -0.350 177.135 177.584 -0.165 0.000 1.152 18 A CA -0.496 51.467 52.037 -0.124 0.000 0.783 18 A CB 1.037 19.934 19.000 -0.172 0.000 1.184 18 A HN 0.673 nan 8.150 nan 0.000 0.474 19 S N 3.284 118.907 115.700 -0.129 0.000 2.433 19 S HA 0.728 5.198 4.470 0.000 0.000 0.310 19 S C -0.660 173.860 174.600 -0.133 0.000 1.097 19 S CA -0.530 57.593 58.200 -0.128 0.000 1.103 19 S CB 0.337 63.509 63.200 -0.048 0.000 0.992 19 S HN 0.561 nan 8.310 nan 0.000 0.469 20 L N 3.384 124.471 121.223 -0.226 0.000 2.322 20 L HA 0.574 4.914 4.340 0.000 0.000 0.281 20 L C -0.516 176.360 176.870 0.011 0.000 1.014 20 L CA -0.847 53.902 54.840 -0.151 0.000 0.815 20 L CB 1.544 43.348 42.059 -0.424 0.000 1.247 20 L HN 0.601 nan 8.230 nan 0.000 0.421 21 N N 1.369 120.164 118.700 0.158 0.000 2.384 21 N HA 0.630 5.370 4.740 0.000 0.000 0.301 21 N C -1.266 174.376 175.510 0.220 0.000 1.133 21 N CA -0.369 52.771 53.050 0.151 0.000 0.853 21 N CB 2.185 40.824 38.487 0.254 0.000 1.241 21 N HN 0.497 nan 8.380 nan 0.000 0.502 22 c N 0.121 118.764 118.600 0.073 0.000 2.880 22 c HA 0.733 5.303 4.570 0.000 0.000 0.320 22 c C -0.899 173.221 174.090 0.050 0.000 1.176 22 c CA -0.165 56.191 56.329 0.045 0.000 1.390 22 c CB 1.208 43.642 42.510 -0.128 0.000 1.846 22 c HN 0.702 nan 8.230 nan 0.000 0.478 23 T N 4.060 118.667 114.554 0.088 0.000 2.928 23 T HA 0.646 4.996 4.350 0.000 0.000 0.296 23 T C -1.380 173.379 174.700 0.099 0.000 1.000 23 T CA -0.177 61.963 62.100 0.067 0.000 0.989 23 T CB 0.771 69.676 68.868 0.061 0.000 1.005 23 T HN 0.660 nan 8.240 nan 0.000 0.442 24 Y N 0.799 121.127 120.300 0.046 0.000 2.509 24 Y HA 0.691 5.241 4.550 0.000 0.000 0.341 24 Y C 1.070 177.006 175.900 0.059 0.000 1.038 24 Y CA -1.049 57.085 58.100 0.057 0.000 1.089 24 Y CB 1.227 39.748 38.460 0.103 0.000 1.241 24 Y HN 0.470 nan 8.280 nan 0.000 0.468 25 S N -1.071 114.750 115.700 0.202 0.000 2.492 25 S HA 0.035 4.505 4.470 0.000 0.000 0.218 25 S C 0.040 174.741 174.600 0.169 0.000 1.016 25 S CA 0.261 58.527 58.200 0.110 0.000 0.916 25 S CB -0.096 63.148 63.200 0.075 0.000 0.791 25 S HN 0.755 nan 8.310 nan 0.000 0.513 26 D N 1.990 122.549 120.400 0.266 0.000 2.393 26 D HA 0.243 4.883 4.640 0.000 0.000 0.232 26 D C 1.005 177.470 176.300 0.276 0.000 1.192 26 D CA -0.181 53.937 54.000 0.197 0.000 0.882 26 D CB 0.637 41.502 40.800 0.109 0.000 1.038 26 D HN 0.208 nan 8.370 nan 0.000 0.499 27 R N 2.178 122.799 120.500 0.201 0.000 2.154 27 R HA -0.159 4.182 4.340 0.000 0.000 0.248 27 R C 1.804 178.217 176.300 0.188 0.000 1.155 27 R CA 1.503 57.726 56.100 0.204 0.000 0.979 27 R CB -0.095 30.270 30.300 0.109 0.000 0.869 27 R HN 0.459 nan 8.270 nan 0.000 0.452 28 G N -0.321 108.548 108.800 0.115 0.000 2.776 28 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 28 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 28 G C 0.040 174.944 174.900 0.008 0.000 1.145 28 G CA -0.114 45.021 45.100 0.059 0.000 0.791 28 G HN 0.147 nan 8.290 nan 0.000 0.530 29 S N -0.241 115.460 115.700 0.001 0.000 2.560 29 S HA 0.181 4.651 4.470 0.000 0.000 0.284 29 S C 0.863 175.299 174.600 -0.272 0.000 1.327 29 S CA 0.113 58.159 58.200 -0.257 0.000 1.055 29 S CB 1.409 64.293 63.200 -0.527 0.000 0.868 29 S HN 0.512 nan 8.310 nan 0.000 0.506 30 Q N 0.365 119.887 119.800 -0.464 0.000 2.143 30 Q HA 0.224 4.564 4.340 0.000 0.000 0.242 30 Q C -0.639 175.112 176.000 -0.414 0.000 0.790 30 Q CA 0.079 55.710 55.803 -0.288 0.000 0.954 30 Q CB 0.971 29.622 28.738 -0.145 0.000 1.155 30 Q HN 0.522 nan 8.270 nan 0.000 0.474 31 S N 0.515 115.731 115.700 -0.806 0.000 2.647 31 S HA 0.578 5.048 4.470 0.000 0.000 0.300 31 S C -1.301 172.495 174.600 -1.339 0.000 1.129 31 S CA -0.531 57.232 58.200 -0.729 0.000 1.029 31 S CB 0.641 63.634 63.200 -0.344 0.000 1.007 31 S HN 0.097 nan 8.310 nan 0.000 0.484 32 F N 2.898 122.349 119.950 -0.831 0.000 2.520 32 F HA 0.751 5.278 4.527 0.000 0.000 0.322 32 F C -0.460 174.648 175.800 -1.153 0.000 1.103 32 F CA -0.840 56.629 58.000 -0.885 0.000 0.926 32 F CB 1.113 39.799 39.000 -0.523 0.000 1.154 32 F HN 0.391 nan 8.300 nan 0.000 0.453 33 F N 0.102 119.970 119.950 -0.137 0.000 2.620 33 F HA 0.610 5.137 4.527 0.000 0.000 0.320 33 F C -1.340 174.272 175.800 -0.313 0.000 1.069 33 F CA -1.798 56.078 58.000 -0.206 0.000 0.953 33 F CB 1.643 40.461 39.000 -0.304 0.000 1.322 33 F HN 0.365 nan 8.300 nan 0.000 0.479 34 W N 0.976 122.284 121.300 0.014 0.000 2.715 34 W HA 0.610 5.270 4.660 0.000 0.000 0.331 34 W C -1.610 174.855 176.519 -0.091 0.000 1.031 34 W CA -0.513 56.837 57.345 0.008 0.000 1.237 34 W CB 1.545 30.975 29.460 -0.051 0.000 1.378 34 W HN 0.298 nan 8.180 nan 0.000 0.454 35 Y N 1.958 122.445 120.300 0.312 0.000 2.509 35 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 35 Y C 0.151 176.023 175.900 -0.047 0.000 1.038 35 Y CA -1.329 56.847 58.100 0.127 0.000 1.089 35 Y CB 2.026 40.566 38.460 0.135 0.000 1.241 35 Y HN 0.196 nan 8.280 nan 0.000 0.468 36 R N 2.156 122.616 120.500 -0.067 0.000 2.480 36 R HA 0.343 4.683 4.340 0.000 0.000 0.306 36 R C -1.444 174.602 176.300 -0.423 0.000 0.958 36 R CA -0.632 55.143 56.100 -0.543 0.000 0.861 36 R CB 1.239 31.159 30.300 -0.632 0.000 1.171 36 R HN 0.817 nan 8.270 nan 0.000 0.445 37 Q N 4.165 123.695 119.800 -0.449 0.000 2.454 37 Q HA 0.217 4.557 4.340 0.000 0.000 0.255 37 Q C -1.488 174.392 176.000 -0.200 0.000 1.034 37 Q CA -0.694 54.952 55.803 -0.262 0.000 0.736 37 Q CB 0.771 29.422 28.738 -0.146 0.000 1.210 37 Q HN 0.534 nan 8.270 nan 0.000 0.500 38 Y N 1.136 121.403 120.300 -0.056 0.000 2.465 38 Y HA 0.023 4.573 4.550 0.000 0.000 0.331 38 Y C 0.950 176.840 175.900 -0.016 0.000 1.102 38 Y CA 0.070 58.155 58.100 -0.025 0.000 1.358 38 Y CB 1.002 39.457 38.460 -0.008 0.000 1.213 38 Y HN 0.480 nan 8.280 nan 0.000 0.525 39 S N 2.884 118.682 115.700 0.164 0.000 2.953 39 S HA 0.120 4.590 4.470 0.000 0.000 0.348 39 S C 1.272 175.913 174.600 0.069 0.000 1.215 39 S CA 1.028 59.281 58.200 0.089 0.000 1.019 39 S CB -0.604 62.644 63.200 0.081 0.000 0.726 39 S HN 1.334 nan 8.310 nan 0.000 0.503 40 G N 3.282 112.106 108.800 0.040 0.000 2.155 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 40 G C 0.015 174.932 174.900 0.028 0.000 0.983 40 G CA 0.887 46.002 45.100 0.026 0.000 0.676 40 G HN 0.833 nan 8.290 nan 0.000 0.528 41 K N -0.430 119.995 120.400 0.041 0.000 2.261 41 K HA 0.726 5.046 4.320 0.000 0.000 0.242 41 K C 0.507 177.114 176.600 0.010 0.000 1.083 41 K CA -0.075 56.239 56.287 0.044 0.000 0.880 41 K CB 1.234 33.798 32.500 0.107 0.000 1.353 41 K HN 0.381 nan 8.250 nan 0.000 0.486 42 S N 1.122 116.828 115.700 0.010 0.000 2.585 42 S HA 0.472 4.942 4.470 0.000 0.000 0.277 42 S C -2.460 172.122 174.600 -0.029 0.000 1.241 42 S CA -1.227 56.956 58.200 -0.028 0.000 1.041 42 S CB 1.159 64.346 63.200 -0.022 0.000 0.987 42 S HN 0.416 nan 8.310 nan 0.000 0.512 43 P HA 0.133 nan 4.420 nan 0.000 0.271 43 P C -0.834 176.520 177.300 0.090 0.000 1.233 43 P CA -0.020 63.048 63.100 -0.053 0.000 0.764 43 P CB 0.431 32.005 31.700 -0.209 0.000 0.825 44 E N 3.666 123.931 120.200 0.108 0.000 2.046 44 E HA 0.162 4.512 4.350 0.000 0.000 0.279 44 E C -0.281 176.431 176.600 0.186 0.000 0.989 44 E CA -1.053 55.430 56.400 0.138 0.000 0.798 44 E CB 0.435 30.182 29.700 0.078 0.000 1.086 44 E HN 0.340 nan 8.360 nan 0.000 0.399 45 L N 6.504 127.852 121.223 0.209 0.000 2.628 45 L HA -0.066 4.274 4.340 0.000 0.000 0.274 45 L C 0.510 177.352 176.870 -0.047 0.000 1.209 45 L CA 1.095 55.864 54.840 -0.117 0.000 0.930 45 L CB 0.234 42.165 42.059 -0.213 0.000 1.183 45 L HN 0.675 nan 8.230 nan 0.000 0.492 46 I N 1.891 122.424 120.570 -0.062 0.000 4.240 46 I HA 0.408 4.578 4.170 0.000 0.000 0.331 46 I C -0.240 175.899 176.117 0.038 0.000 1.381 46 I CA -0.136 61.179 61.300 0.024 0.000 1.136 46 I CB 0.428 38.413 38.000 -0.025 0.000 1.137 46 I HN 0.454 nan 8.210 nan 0.000 0.411 47 M N 1.275 120.897 119.600 0.037 0.000 2.346 47 M HA 0.383 4.863 4.480 0.000 0.000 0.287 47 M C -1.613 174.772 176.300 0.140 0.000 1.100 47 M CA -0.097 55.258 55.300 0.092 0.000 0.950 47 M CB 2.256 34.919 32.600 0.106 0.000 1.815 47 M HN -0.001 nan 8.290 nan 0.000 0.497 48 S N 4.152 119.893 115.700 0.068 0.000 2.557 48 S HA 0.883 5.353 4.470 0.000 0.000 0.291 48 S C -0.712 173.651 174.600 -0.395 0.000 1.116 48 S CA -0.670 57.529 58.200 -0.002 0.000 0.992 48 S CB 1.775 65.089 63.200 0.190 0.000 1.028 48 S HN 0.565 nan 8.310 nan 0.000 0.484 49 I N 2.142 122.448 120.570 -0.440 0.000 2.466 49 I HA 0.397 4.567 4.170 0.000 0.000 0.289 49 I C -0.898 175.061 176.117 -0.264 0.000 1.026 49 I CA -0.835 60.232 61.300 -0.388 0.000 1.078 49 I CB 1.317 39.241 38.000 -0.127 0.000 1.249 49 I HN 0.602 nan 8.210 nan 0.000 0.429 50 Y N 1.973 122.287 120.300 0.025 0.000 2.430 50 Y HA 0.336 4.887 4.550 0.000 0.000 0.248 50 Y C 0.854 176.785 175.900 0.052 0.000 1.108 50 Y CA -0.511 57.601 58.100 0.020 0.000 1.264 50 Y CB 0.404 38.866 38.460 0.004 0.000 1.172 50 Y HN 0.413 nan 8.280 nan 0.000 0.520 51 S N 0.651 116.435 115.700 0.140 0.000 2.568 51 S HA 0.336 4.806 4.470 0.000 0.000 0.293 51 S C -0.675 173.957 174.600 0.054 0.000 1.089 51 S CA -1.090 57.170 58.200 0.101 0.000 0.945 51 S CB 1.218 64.466 63.200 0.080 0.000 1.077 51 S HN 0.423 nan 8.310 nan 0.000 0.485 52 N N 0.497 119.224 118.700 0.046 0.000 2.430 52 N HA 0.627 5.367 4.740 0.000 0.000 0.265 52 N C 0.224 175.739 175.510 0.008 0.000 1.100 52 N CA 0.005 53.059 53.050 0.007 0.000 0.961 52 N CB 0.869 39.363 38.487 0.012 0.000 1.075 52 N HN 0.765 nan 8.380 nan 0.000 0.478 53 G N 1.282 110.079 108.800 -0.005 0.000 2.452 53 G HA2 0.154 4.114 3.960 0.000 0.000 0.224 53 G HA3 0.154 4.114 3.960 0.000 0.000 0.224 53 G C -2.018 172.880 174.900 -0.003 0.000 1.208 53 G CA -0.787 44.315 45.100 0.002 0.000 0.946 53 G HN 0.560 nan 8.290 nan 0.000 0.481 54 D N 0.871 121.270 120.400 -0.001 0.000 2.344 54 D HA 0.552 5.192 4.640 0.000 0.000 0.239 54 D C -0.374 175.922 176.300 -0.007 0.000 1.064 54 D CA -0.168 53.830 54.000 -0.003 0.000 0.829 54 D CB 2.096 42.897 40.800 0.002 0.000 1.129 54 D HN 0.500 nan 8.370 nan 0.000 0.506 55 K N 1.887 122.280 120.400 -0.012 0.000 2.358 55 K HA 0.291 4.611 4.320 0.000 0.000 0.260 55 K C -0.884 175.716 176.600 0.001 0.000 0.956 55 K CA -0.491 55.789 56.287 -0.013 0.000 0.834 55 K CB 1.166 33.646 32.500 -0.034 0.000 1.102 55 K HN 0.389 nan 8.250 nan 0.000 0.431 56 E N 3.418 123.622 120.200 0.007 0.000 3.303 56 E HA 0.165 4.515 4.350 0.000 0.000 0.215 56 E C -1.539 175.071 176.600 0.017 0.000 1.181 56 E CA -0.086 56.323 56.400 0.015 0.000 0.998 56 E CB 0.558 30.261 29.700 0.005 0.000 1.312 56 E HN 0.781 nan 8.360 nan 0.000 0.412 57 D N 1.689 122.109 120.400 0.033 0.000 2.414 57 D HA 0.601 5.241 4.640 0.000 0.000 0.232 57 D C 0.441 176.761 176.300 0.032 0.000 1.070 57 D CA 0.068 54.084 54.000 0.027 0.000 0.839 57 D CB 1.248 nan 40.800 nan 0.000 1.079 57 D HN 0.625 nan 8.370 nan 0.000 0.521 62 F N 0.572 120.493 119.950 -0.047 0.000 2.425 62 F HA 0.541 5.068 4.527 0.000 0.000 0.331 62 F C 0.457 176.208 175.800 -0.082 0.000 1.085 62 F CA -0.382 57.569 58.000 -0.081 0.000 1.028 62 F CB 1.974 40.931 39.000 -0.072 0.000 1.177 62 F HN -0.307 nan 8.300 nan 0.000 0.487 63 T N 1.677 116.288 114.554 0.096 0.000 2.879 63 T HA 0.733 5.083 4.350 0.000 0.000 0.290 63 T C -0.881 173.785 174.700 -0.057 0.000 0.993 63 T CA -0.691 61.416 62.100 0.013 0.000 0.975 63 T CB 1.531 70.395 68.868 -0.006 0.000 0.981 63 T HN 0.738 nan 8.240 nan 0.000 0.439 64 A N 3.302 126.100 122.820 -0.036 0.000 2.330 64 A HA 0.771 5.091 4.320 0.000 0.000 0.327 64 A C -0.486 177.087 177.584 -0.019 0.000 1.155 64 A CA -0.711 51.304 52.037 -0.038 0.000 0.803 64 A CB 1.110 20.123 19.000 0.021 0.000 1.208 64 A HN 0.732 nan 8.150 nan 0.000 0.477 65 Q N 0.432 120.221 119.800 -0.018 0.000 2.365 65 Q HA 0.613 4.953 4.340 0.000 0.000 0.269 65 Q C -1.846 174.122 176.000 -0.053 0.000 1.061 65 Q CA -0.854 54.939 55.803 -0.017 0.000 0.816 65 Q CB 2.669 31.417 28.738 0.017 0.000 1.325 65 Q HN 0.620 nan 8.270 nan 0.000 0.446 66 L N 2.858 124.046 121.223 -0.058 0.000 2.439 66 L HA 0.492 4.832 4.340 0.000 0.000 0.270 66 L C -1.693 175.146 176.870 -0.052 0.000 0.972 66 L CA -0.265 54.493 54.840 -0.136 0.000 0.836 66 L CB 1.770 43.703 42.059 -0.209 0.000 1.255 66 L HN 0.516 nan 8.230 nan 0.000 0.404 67 N N 4.302 122.996 118.700 -0.011 0.000 2.569 67 N HA 0.307 5.047 4.740 0.000 0.000 0.254 67 N C 0.165 175.683 175.510 0.012 0.000 1.004 67 N CA -0.253 52.820 53.050 0.038 0.000 0.904 67 N CB 1.402 39.959 38.487 0.118 0.000 1.165 67 N HN 0.730 nan 8.380 nan 0.000 0.513 68 K N 1.706 122.119 120.400 0.022 0.000 2.103 68 K HA 0.027 4.347 4.320 0.000 0.000 0.204 68 K C 1.635 178.263 176.600 0.046 0.000 1.052 68 K CA 1.103 57.439 56.287 0.082 0.000 0.945 68 K CB 0.138 32.712 32.500 0.122 0.000 0.722 68 K HN 0.564 nan 8.250 nan 0.000 0.443 69 A N 0.880 123.712 122.820 0.021 0.000 1.978 69 A HA -0.136 4.184 4.320 0.000 0.000 0.220 69 A C 1.978 179.543 177.584 -0.032 0.000 1.170 69 A CA 1.837 53.874 52.037 0.001 0.000 0.636 69 A CB -0.221 18.778 19.000 -0.002 0.000 0.810 69 A HN 0.147 nan 8.150 nan 0.000 0.448 70 S N -1.067 114.605 115.700 -0.046 0.000 2.540 70 S HA 0.150 4.620 4.470 0.000 0.000 0.218 70 S C -0.091 174.426 174.600 -0.138 0.000 0.977 70 S CA -0.023 58.128 58.200 -0.082 0.000 0.918 70 S CB 0.033 63.178 63.200 -0.092 0.000 0.806 70 S HN 0.624 nan 8.310 nan 0.000 0.496 71 Q N 0.368 120.049 119.800 -0.199 0.000 2.448 71 Q HA -0.234 4.106 4.340 0.000 0.000 0.356 71 Q C -0.824 174.876 176.000 -0.499 0.000 1.430 71 Q CA 0.621 56.036 55.803 -0.647 0.000 1.011 71 Q CB -1.657 26.518 28.738 -0.938 0.000 1.203 71 Q HN 0.733 nan 8.270 nan 0.000 0.351 72 Y N -0.916 119.220 120.300 -0.274 0.000 2.524 72 Y HA 0.638 5.188 4.550 0.000 0.000 0.347 72 Y C -1.115 174.754 175.900 -0.052 0.000 1.005 72 Y CA -1.022 57.006 58.100 -0.121 0.000 1.025 72 Y CB 1.726 40.131 38.460 -0.091 0.000 1.275 72 Y HN -0.016 nan 8.280 nan 0.000 0.460 73 V N 4.039 123.657 119.914 -0.494 0.000 2.709 73 V HA 0.603 4.723 4.120 0.000 0.000 0.308 73 V C -0.655 175.247 176.094 -0.321 0.000 1.062 73 V CA -0.682 61.403 62.300 -0.359 0.000 0.901 73 V CB 1.588 33.284 31.823 -0.213 0.000 1.003 73 V HN 0.848 nan 8.190 nan 0.000 0.425 74 S N 3.023 118.645 115.700 -0.130 0.000 2.638 74 S HA 0.918 5.388 4.470 0.000 0.000 0.302 74 S C -1.187 173.333 174.600 -0.133 0.000 1.096 74 S CA -0.567 57.577 58.200 -0.094 0.000 0.953 74 S CB 1.898 64.999 63.200 -0.164 0.000 1.107 74 S HN 0.709 nan 8.310 nan 0.000 0.503 75 L N 2.712 123.647 121.223 -0.481 0.000 2.680 75 L HA 0.510 4.850 4.340 0.000 0.000 0.260 75 L C -2.101 174.465 176.870 -0.507 0.000 0.975 75 L CA -0.227 54.151 54.840 -0.770 0.000 0.920 75 L CB 1.043 42.050 42.059 -1.753 0.000 1.234 75 L HN 0.444 nan 8.230 nan 0.000 0.429 76 L N 6.001 127.056 121.223 -0.280 0.000 2.287 76 L HA 0.523 4.863 4.340 0.000 0.000 0.287 76 L C -0.264 176.551 176.870 -0.091 0.000 1.022 76 L CA -0.258 54.478 54.840 -0.174 0.000 0.814 76 L CB 1.742 43.744 42.059 -0.095 0.000 1.217 76 L HN 0.594 nan 8.230 nan 0.000 0.420 77 I N 4.380 124.899 120.570 -0.083 0.000 2.291 77 I HA 0.315 4.485 4.170 0.000 0.000 0.290 77 I C 0.688 176.801 176.117 -0.007 0.000 1.050 77 I CA -0.376 60.949 61.300 0.042 0.000 1.245 77 I CB 0.766 38.791 38.000 0.041 0.000 1.405 77 I HN 0.515 nan 8.210 nan 0.000 0.478 78 R N 5.453 125.946 120.500 -0.011 0.000 2.490 78 R HA 0.139 4.479 4.340 0.000 0.000 0.278 78 R C -0.767 175.508 176.300 -0.042 0.000 1.069 78 R CA -0.188 55.893 56.100 -0.031 0.000 1.080 78 R CB 0.638 30.917 30.300 -0.035 0.000 1.030 78 R HN 0.583 nan 8.270 nan 0.000 0.491 79 D N 1.549 121.927 120.400 -0.036 0.000 4.044 79 D HA -0.128 4.512 4.640 0.000 0.000 0.242 79 D C -1.301 174.981 176.300 -0.029 0.000 1.076 79 D CA 0.947 54.925 54.000 -0.037 0.000 1.171 79 D CB -0.423 40.346 40.800 -0.052 0.000 0.866 79 D HN 0.479 nan 8.370 nan 0.000 0.413 80 S N 2.872 118.561 115.700 -0.018 0.000 2.499 80 S HA 0.359 4.829 4.470 0.000 0.000 0.275 80 S C 0.330 174.931 174.600 0.001 0.000 1.257 80 S CA -0.838 57.360 58.200 -0.003 0.000 1.050 80 S CB 1.479 64.677 63.200 -0.004 0.000 0.937 80 S HN 0.202 nan 8.310 nan 0.000 0.490 81 Q N 2.402 122.213 119.800 0.019 0.000 2.306 81 Q HA 0.346 4.686 4.340 0.000 0.000 0.265 81 Q C -2.050 173.974 176.000 0.040 0.000 1.022 81 Q CA -2.549 53.265 55.803 0.018 0.000 0.853 81 Q CB 0.924 29.674 28.738 0.020 0.000 1.327 81 Q HN 0.216 nan 8.270 nan 0.000 0.449 82 P HA -0.145 nan 4.420 nan 0.000 0.220 82 P C 1.181 178.523 177.300 0.070 0.000 1.148 82 P CA 1.383 64.502 63.100 0.031 0.000 0.803 82 P CB 0.318 32.014 31.700 -0.008 0.000 0.782 83 S N -1.021 114.721 115.700 0.070 0.000 2.442 83 S HA -0.169 4.301 4.470 0.000 0.000 0.236 83 S C 1.492 176.256 174.600 0.273 0.000 1.007 83 S CA 1.262 59.525 58.200 0.104 0.000 0.965 83 S CB -1.153 62.088 63.200 0.068 0.000 0.773 83 S HN 0.115 nan 8.310 nan 0.000 0.504 84 D N 1.884 122.436 120.400 0.253 0.000 2.371 84 D HA 0.076 4.716 4.640 0.000 0.000 0.221 84 D C 0.027 176.550 176.300 0.372 0.000 0.986 84 D CA 0.342 54.548 54.000 0.345 0.000 0.899 84 D CB -0.325 40.628 40.800 0.255 0.000 0.902 84 D HN 0.349 nan 8.370 nan 0.000 0.530 85 S N 0.776 116.655 115.700 0.298 0.000 2.589 85 S HA 0.358 4.828 4.470 0.000 0.000 0.306 85 S C 0.335 175.141 174.600 0.344 0.000 1.221 85 S CA -0.153 58.204 58.200 0.262 0.000 1.159 85 S CB 0.276 63.579 63.200 0.172 0.000 0.990 85 S HN 0.351 nan 8.310 nan 0.000 0.514 86 A N 2.842 125.832 122.820 0.284 0.000 2.515 86 A HA 0.693 5.013 4.320 0.000 0.000 0.292 86 A C -0.396 177.251 177.584 0.105 0.000 1.065 86 A CA -0.796 51.305 52.037 0.106 0.000 0.641 86 A CB 0.854 19.656 19.000 -0.330 0.000 1.306 86 A HN 0.478 nan 8.150 nan 0.000 0.441 87 T N 0.346 114.872 114.554 -0.046 0.000 2.767 87 T HA 0.610 4.960 4.350 0.000 0.000 0.284 87 T C -1.434 173.197 174.700 -0.116 0.000 0.973 87 T CA -0.012 62.118 62.100 0.050 0.000 0.996 87 T CB -0.239 68.658 68.868 0.048 0.000 0.927 87 T HN 0.390 nan 8.240 nan 0.000 0.456 88 Y N 4.976 125.329 120.300 0.087 0.000 2.350 88 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 88 Y C -0.018 176.072 175.900 0.317 0.000 1.006 88 Y CA -1.141 57.070 58.100 0.184 0.000 1.166 88 Y CB 0.727 39.271 38.460 0.140 0.000 1.168 88 Y HN 0.435 nan 8.280 nan 0.000 0.502 89 L N 3.914 125.352 121.223 0.358 0.000 2.309 89 L HA 0.437 4.777 4.340 0.000 0.000 0.282 89 L C -0.343 176.724 176.870 0.327 0.000 1.036 89 L CA -0.624 54.418 54.840 0.338 0.000 0.806 89 L CB 1.390 43.608 42.059 0.265 0.000 1.220 89 L HN 0.781 nan 8.230 nan 0.000 0.429 90 c N 3.865 122.481 118.600 0.027 0.000 2.298 90 c HA 0.925 5.495 4.570 0.000 0.000 0.323 90 c C 0.076 174.025 174.090 -0.234 0.000 1.284 90 c CA -0.520 55.526 56.329 -0.470 0.000 1.577 90 c CB -0.295 41.666 42.510 -0.914 0.000 2.249 90 c HN 0.930 nan 8.230 nan 0.000 0.497 91 A N 5.139 127.818 122.820 -0.233 0.000 2.355 91 A HA 0.916 5.236 4.320 0.000 0.000 0.324 91 A C -1.113 176.312 177.584 -0.265 0.000 1.117 91 A CA -0.438 51.395 52.037 -0.341 0.000 0.785 91 A CB 1.476 20.276 19.000 -0.335 0.000 1.254 91 A HN 1.089 nan 8.150 nan 0.000 0.453 92 V N 0.668 120.387 119.914 -0.326 0.000 2.971 92 V HA 0.844 4.964 4.120 0.000 0.000 0.309 92 V C 0.082 175.941 176.094 -0.391 0.000 1.130 92 V CA 0.169 62.192 62.300 -0.462 0.000 0.964 92 V CB 2.103 33.680 31.823 -0.410 0.000 1.029 92 V HN 1.446 nan 8.190 nan 0.000 0.427 99 D N 1.263 121.630 120.400 -0.055 0.000 2.744 99 D HA 0.396 5.036 4.640 0.000 0.000 0.304 99 D C 1.140 177.439 176.300 -0.002 0.000 1.179 99 D CA 0.245 54.221 54.000 -0.041 0.000 1.024 99 D CB 1.247 42.033 40.800 -0.023 0.000 1.453 99 D HN 0.284 nan 8.370 nan 0.000 0.529 100 S N -1.413 114.265 115.700 -0.036 0.000 2.500 100 S HA -0.113 4.357 4.470 0.000 0.000 0.239 100 S C 0.564 175.273 174.600 0.183 0.000 0.989 100 S CA 0.447 58.639 58.200 -0.012 0.000 0.951 100 S CB -0.441 62.667 63.200 -0.152 0.000 0.759 100 S HN 0.565 nan 8.310 nan 0.000 0.523 101 W N 1.893 123.175 121.300 -0.030 0.000 2.870 101 W HA 0.559 5.219 4.660 -0.000 0.000 0.358 101 W C 1.009 177.514 176.519 -0.024 0.000 1.043 101 W CA -1.394 55.937 57.345 -0.023 0.000 1.692 101 W CB -0.401 29.047 29.460 -0.020 0.000 1.100 101 W HN 0.302 nan 8.180 nan 0.000 0.557 102 G N 1.259 110.160 108.800 0.168 0.000 2.539 102 G HA2 0.282 4.242 3.960 0.000 0.000 0.258 102 G HA3 0.282 4.242 3.960 0.000 0.000 0.258 102 G C -0.167 174.763 174.900 0.050 0.000 1.202 102 G CA -0.492 44.653 45.100 0.075 0.000 0.851 102 G HN -0.133 nan 8.290 nan 0.000 0.556 103 K N 1.011 121.424 120.400 0.022 0.000 2.297 103 K HA 0.170 4.490 4.320 0.000 0.000 0.286 103 K C 0.024 176.624 176.600 -0.001 0.000 1.053 103 K CA -0.666 55.633 56.287 0.020 0.000 0.940 103 K CB 1.153 33.664 32.500 0.018 0.000 1.019 103 K HN 0.131 nan 8.250 nan 0.000 0.475 104 L N 3.427 124.656 121.223 0.010 0.000 2.490 104 L HA -0.021 4.319 4.340 0.000 0.000 0.274 104 L C -0.035 176.764 176.870 -0.118 0.000 1.201 104 L CA 0.956 55.748 54.840 -0.080 0.000 0.869 104 L CB 0.524 42.555 42.059 -0.048 0.000 1.123 104 L HN 0.668 nan 8.230 nan 0.000 0.484 105 Q N 3.887 123.529 119.800 -0.264 0.000 2.325 105 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 105 Q C -1.284 174.522 176.000 -0.323 0.000 1.020 105 Q CA -0.301 55.405 55.803 -0.161 0.000 0.785 105 Q CB 1.995 30.691 28.738 -0.071 0.000 1.259 105 Q HN 0.331 nan 8.270 nan 0.000 0.452 106 F N 0.061 120.010 119.950 -0.001 0.000 2.440 106 F HA 0.716 5.243 4.527 0.000 0.000 0.328 106 F C 1.055 176.852 175.800 -0.006 0.000 1.070 106 F CA -0.735 57.259 58.000 -0.010 0.000 1.011 106 F CB 1.312 40.290 39.000 -0.036 0.000 1.226 106 F HN 0.500 nan 8.300 nan 0.000 0.491 107 G N -0.235 108.674 108.800 0.181 0.000 2.410 107 G HA2 0.477 4.437 3.960 0.000 0.000 0.330 107 G HA3 0.477 4.437 3.960 0.000 0.000 0.330 107 G C 0.525 175.502 174.900 0.128 0.000 1.142 107 G CA -0.389 44.780 45.100 0.115 0.000 0.902 107 G HN 0.928 nan 8.290 nan 0.000 0.491 108 A N 0.171 123.050 122.820 0.098 0.000 2.214 108 A HA 0.365 4.685 4.320 0.000 0.000 0.221 108 A C 1.688 179.324 177.584 0.087 0.000 1.167 108 A CA 1.872 53.956 52.037 0.079 0.000 0.670 108 A CB -0.998 18.043 19.000 0.068 0.000 0.797 108 A HN 2.692 nan 8.150 nan 0.000 0.477 109 G N -3.016 105.858 108.800 0.122 0.000 2.879 109 G HA2 0.057 4.017 3.960 0.000 0.000 0.686 109 G HA3 0.057 4.017 3.960 0.000 0.000 0.686 109 G C -0.367 174.628 174.900 0.159 0.000 1.115 109 G CA -0.194 44.997 45.100 0.152 0.000 0.770 109 G HN 0.717 nan 8.290 nan 0.000 0.601 110 T N 2.278 116.962 114.554 0.216 0.000 2.770 110 T HA 0.496 4.847 4.350 0.000 0.000 0.283 110 T C 0.447 175.265 174.700 0.197 0.000 0.988 110 T CA -0.216 61.996 62.100 0.188 0.000 0.957 110 T CB 1.281 70.267 68.868 0.197 0.000 0.930 110 T HN 0.745 nan 8.240 nan 0.000 0.443 111 Q N 4.021 123.909 119.800 0.146 0.000 2.293 111 Q HA 0.420 4.760 4.340 0.000 0.000 0.263 111 Q C -0.890 175.193 176.000 0.138 0.000 1.002 111 Q CA -0.318 55.572 55.803 0.144 0.000 0.910 111 Q CB 0.472 29.273 28.738 0.106 0.000 1.185 111 Q HN 0.415 nan 8.270 nan 0.000 0.401 112 V N 4.109 124.130 119.914 0.178 0.000 2.732 112 V HA 0.534 4.654 4.120 0.000 0.000 0.310 112 V C -0.479 175.690 176.094 0.125 0.000 1.053 112 V CA -0.770 61.604 62.300 0.123 0.000 0.957 112 V CB 1.991 33.866 31.823 0.087 0.000 1.018 112 V HN 0.604 nan 8.190 nan 0.000 0.452 113 V N 3.662 123.625 119.914 0.082 0.000 2.532 113 V HA 0.281 4.401 4.120 0.000 0.000 0.294 113 V C -0.416 175.712 176.094 0.057 0.000 1.036 113 V CA -0.519 61.829 62.300 0.079 0.000 0.876 113 V CB 1.912 33.776 31.823 0.069 0.000 1.012 113 V HN 0.597 nan 8.190 nan 0.000 0.432 114 V N 4.568 124.520 119.914 0.063 0.000 2.356 114 V HA 0.241 4.361 4.120 0.000 0.000 0.258 114 V C 0.897 177.006 176.094 0.024 0.000 1.065 114 V CA -0.116 62.207 62.300 0.039 0.000 0.935 114 V CB 1.327 33.178 31.823 0.048 0.000 1.061 114 V HN 0.999 nan 8.190 nan 0.000 0.484 115 T N 4.554 119.116 114.554 0.015 0.000 2.723 115 T HA 0.413 4.763 4.350 0.000 0.000 0.297 115 T C -2.401 172.290 174.700 -0.014 0.000 0.925 115 T CA -1.985 60.117 62.100 0.004 0.000 1.030 115 T CB 0.941 69.816 68.868 0.013 0.000 0.905 115 T HN 0.343 nan 8.240 nan 0.000 0.502 116 P HA 0.140 nan 4.420 nan 0.000 0.268 116 P C -0.299 176.966 177.300 -0.057 0.000 1.205 116 P CA -0.172 62.893 63.100 -0.057 0.000 0.771 116 P CB 0.458 32.102 31.700 -0.094 0.000 0.858 117 D N 2.455 122.823 120.400 -0.053 0.000 2.193 117 D HA 0.267 4.907 4.640 0.000 0.000 0.249 117 D C -0.427 175.836 176.300 -0.061 0.000 1.034 117 D CA -0.337 53.638 54.000 -0.042 0.000 0.902 117 D CB 0.896 41.681 40.800 -0.026 0.000 1.182 117 D HN 0.201 nan 8.370 nan 0.000 0.436 118 I N 1.687 122.227 120.570 -0.049 0.000 2.428 118 I HA 0.088 4.258 4.170 0.000 0.000 0.279 118 I C 1.602 177.713 176.117 -0.010 0.000 1.040 118 I CA -0.604 60.665 61.300 -0.051 0.000 1.171 118 I CB 1.414 39.379 38.000 -0.059 0.000 1.312 118 I HN 0.477 nan 8.210 nan 0.000 0.470 119 Q N 3.910 123.709 119.800 -0.003 0.000 2.344 119 Q HA -0.229 4.111 4.340 0.000 0.000 0.212 119 Q C 0.215 176.230 176.000 0.025 0.000 0.991 119 Q CA 1.585 57.395 55.803 0.012 0.000 0.897 119 Q CB 0.155 28.902 28.738 0.016 0.000 0.915 119 Q HN 0.667 nan 8.270 nan 0.000 0.438 120 N N 0.028 118.751 118.700 0.040 0.000 2.594 120 N HA 0.310 5.050 4.740 0.000 0.000 0.280 120 N C -2.994 172.552 175.510 0.059 0.000 1.156 120 N CA -1.815 51.264 53.050 0.047 0.000 0.831 120 N CB 1.661 40.180 38.487 0.053 0.000 1.379 120 N HN -0.133 nan 8.380 nan 0.000 0.536 121 P HA 0.332 nan 4.420 nan 0.000 0.277 121 P C -0.915 176.417 177.300 0.054 0.000 1.240 121 P CA -0.088 63.039 63.100 0.046 0.000 0.798 121 P CB 0.847 32.572 31.700 0.042 0.000 0.979 122 D N 0.907 121.344 120.400 0.061 0.000 3.256 122 D HA 0.137 4.777 4.640 0.000 0.000 0.332 122 D C -2.558 173.784 176.300 0.071 0.000 1.327 122 D CA -1.718 52.315 54.000 0.055 0.000 0.735 122 D CB 0.102 40.927 40.800 0.042 0.000 1.280 122 D HN 0.139 nan 8.370 nan 0.000 0.572 123 P HA 0.300 nan 4.420 nan 0.000 0.264 123 P C -0.567 176.778 177.300 0.076 0.000 1.173 123 P CA 0.222 63.396 63.100 0.124 0.000 0.761 123 P CB 1.071 32.856 31.700 0.143 0.000 0.794 124 A N 2.358 125.201 122.820 0.039 0.000 2.583 124 A HA 0.510 4.830 4.320 0.000 0.000 0.292 124 A C -1.600 175.799 177.584 -0.308 0.000 1.045 124 A CA -0.564 51.351 52.037 -0.203 0.000 0.672 124 A CB 1.097 19.893 19.000 -0.340 0.000 1.283 124 A HN 0.249 nan 8.150 nan 0.000 0.419 125 V N 2.037 121.582 119.914 -0.615 0.000 2.409 125 V HA 0.528 4.648 4.120 0.000 0.000 0.290 125 V C -1.243 174.618 176.094 -0.389 0.000 1.017 125 V CA -0.306 61.740 62.300 -0.422 0.000 0.841 125 V CB 0.696 32.150 31.823 -0.616 0.000 1.003 125 V HN 0.750 nan 8.190 nan 0.000 0.426 126 Y N 2.028 122.395 120.300 0.112 0.000 2.534 126 Y HA 0.766 5.316 4.550 0.000 0.000 0.329 126 Y C 0.524 176.508 175.900 0.140 0.000 1.154 126 Y CA -0.698 57.479 58.100 0.129 0.000 1.192 126 Y CB 1.268 39.802 38.460 0.123 0.000 1.275 126 Y HN 0.578 nan 8.280 nan 0.000 0.491 127 Q N 2.085 122.062 119.800 0.295 0.000 2.340 127 Q HA 0.817 5.157 4.340 0.000 0.000 0.268 127 Q C -1.686 174.418 176.000 0.173 0.000 1.031 127 Q CA -0.965 54.968 55.803 0.216 0.000 0.804 127 Q CB 1.541 nan 28.738 nan 0.000 1.286 127 Q HN 0.748 nan 8.270 nan 0.000 0.448 128 L N -0.145 121.162 121.223 0.140 0.000 2.410 128 L HA 1.006 5.346 4.340 0.000 0.000 0.270 128 L C 0.295 177.207 176.870 0.069 0.000 0.983 128 L CA -1.284 53.612 54.840 0.093 0.000 0.822 128 L CB 1.558 43.661 42.059 0.075 0.000 1.285 128 L HN 0.883 nan 8.230 nan 0.000 0.409 129 R N 0.527 121.058 120.500 0.053 0.000 2.691 129 R HA 0.794 5.134 4.340 0.000 0.000 0.259 129 R C -1.175 175.137 176.300 0.020 0.000 1.048 129 R CA -0.433 55.691 56.100 0.039 0.000 1.086 129 R CB 1.396 31.721 30.300 0.043 0.000 1.166 129 R HN 0.819 nan 8.270 nan 0.000 0.526 130 D N -1.432 118.975 120.400 0.011 0.000 2.581 130 D HA 0.275 4.915 4.640 0.000 0.000 0.232 130 D C -0.715 175.586 176.300 0.001 0.000 1.143 130 D CA -0.321 53.678 54.000 -0.001 0.000 0.881 130 D CB 2.106 42.896 40.800 -0.017 0.000 1.500 130 D HN 0.391 nan 8.370 nan 0.000 0.458 131 S N 1.929 117.628 115.700 -0.003 0.000 3.364 131 S HA 0.093 4.563 4.470 0.000 0.000 0.398 131 S C 1.604 176.206 174.600 0.002 0.000 1.011 131 S CA 0.886 59.086 58.200 -0.000 0.000 1.756 131 S CB -0.836 62.361 63.200 -0.005 0.000 1.100 131 S HN 0.649 nan 8.310 nan 0.000 0.613 132 K N 2.143 122.548 120.400 0.008 0.000 2.449 132 K HA -0.347 3.973 4.320 0.000 0.000 0.201 132 K C 2.047 178.654 176.600 0.012 0.000 1.022 132 K CA 2.578 58.873 56.287 0.013 0.000 0.926 132 K CB -2.148 30.361 32.500 0.016 0.000 0.817 132 K HN 0.937 nan 8.250 nan 0.000 0.510 133 S N -0.336 115.368 115.700 0.007 0.000 2.641 133 S HA 0.442 4.912 4.470 0.000 0.000 0.239 133 S C 1.144 175.747 174.600 0.006 0.000 0.972 133 S CA 1.061 59.265 58.200 0.006 0.000 0.954 133 S CB -0.796 62.405 63.200 0.002 0.000 0.767 133 S HN 1.313 nan 8.310 nan 0.000 0.539 134 S N 0.192 115.895 115.700 0.005 0.000 2.454 134 S HA 0.594 5.064 4.470 0.000 0.000 0.306 134 S C -0.057 174.555 174.600 0.020 0.000 1.100 134 S CA 0.039 58.242 58.200 0.004 0.000 1.087 134 S CB 0.568 63.760 63.200 -0.013 0.000 1.019 134 S HN 0.462 nan 8.310 nan 0.000 0.480 135 D N 1.130 121.550 120.400 0.033 0.000 2.741 135 D HA 0.584 5.224 4.640 0.000 0.000 0.233 135 D C 0.080 176.419 176.300 0.064 0.000 1.160 135 D CA 0.296 54.326 54.000 0.050 0.000 1.003 135 D CB -0.601 40.234 40.800 0.058 0.000 1.064 135 D HN 1.063 nan 8.370 nan 0.000 0.503 136 K N -1.076 119.354 120.400 0.049 0.000 2.639 136 K HA 0.838 5.158 4.320 0.000 0.000 0.279 136 K C -0.531 176.090 176.600 0.033 0.000 0.976 136 K CA -0.022 56.297 56.287 0.052 0.000 0.861 136 K CB 0.742 33.311 32.500 0.115 0.000 1.436 136 K HN 1.280 nan 8.250 nan 0.000 0.400 137 S N -0.067 115.643 115.700 0.016 0.000 2.566 137 S HA 0.906 5.376 4.470 0.000 0.000 0.298 137 S C -0.035 174.610 174.600 0.074 0.000 1.083 137 S CA -0.215 58.008 58.200 0.039 0.000 0.978 137 S CB 1.184 64.410 63.200 0.045 0.000 1.073 137 S HN 2.106 nan 8.310 nan 0.000 0.491 138 V N -1.202 118.780 119.914 0.113 0.000 2.638 138 V HA 0.718 4.838 4.120 0.000 0.000 0.306 138 V C -0.667 175.555 176.094 0.214 0.000 1.052 138 V CA -1.025 61.386 62.300 0.185 0.000 0.885 138 V CB 0.342 32.255 31.823 0.149 0.000 0.999 138 V HN 0.900 nan 8.190 nan 0.000 0.424 139 c N 6.209 124.973 118.600 0.273 0.000 2.265 139 c HA 0.641 5.211 4.570 0.000 0.000 0.332 139 c C 0.147 174.473 174.090 0.394 0.000 1.248 139 c CA -0.402 56.116 56.329 0.316 0.000 1.727 139 c CB 0.150 42.866 42.510 0.344 0.000 2.348 139 c HN 0.931 nan 8.230 nan 0.000 0.519 140 L N 5.393 126.835 121.223 0.365 0.000 2.270 140 L HA 0.481 4.821 4.340 0.000 0.000 0.286 140 L C -0.515 176.622 176.870 0.446 0.000 1.059 140 L CA 0.032 55.106 54.840 0.390 0.000 0.839 140 L CB -0.248 41.993 42.059 0.303 0.000 1.221 140 L HN 0.586 nan 8.230 nan 0.000 0.431 141 F N 5.355 125.453 119.950 0.246 0.000 2.438 141 F HA 0.553 5.080 4.527 0.000 0.000 0.360 141 F C 0.278 176.401 175.800 0.539 0.000 1.118 141 F CA -0.396 57.641 58.000 0.061 0.000 1.164 141 F CB 0.167 38.668 39.000 -0.832 0.000 1.131 141 F HN 0.690 nan 8.300 nan 0.000 0.527 142 T N 1.215 115.964 114.554 0.324 0.000 2.865 142 T HA 0.442 4.792 4.350 0.000 0.000 0.294 142 T C -0.989 173.610 174.700 -0.167 0.000 1.119 142 T CA -0.915 61.130 62.100 -0.093 0.000 1.007 142 T CB 1.767 70.679 68.868 0.073 0.000 1.225 142 T HN 0.363 nan 8.240 nan 0.000 0.515 143 D N 0.126 120.262 120.400 -0.440 0.000 2.760 143 D HA -0.125 4.515 4.640 0.000 0.000 0.244 143 D C -0.519 175.717 176.300 -0.107 0.000 1.123 143 D CA 0.782 54.653 54.000 -0.216 0.000 0.719 143 D CB -1.949 38.873 40.800 0.036 0.000 1.045 143 D HN 0.614 nan 8.370 nan 0.000 0.426 144 F N -0.336 119.450 119.950 -0.272 0.000 2.375 144 F HA 0.383 4.910 4.527 0.000 0.000 0.317 144 F C 1.436 177.161 175.800 -0.125 0.000 1.124 144 F CA -1.460 56.389 58.000 -0.251 0.000 1.050 144 F CB 0.689 39.480 39.000 -0.349 0.000 1.314 144 F HN -0.236 nan 8.300 nan 0.000 0.511 145 D N 0.221 120.706 120.400 0.142 0.000 2.350 145 D HA 0.047 4.688 4.640 0.000 0.000 0.249 145 D C 1.115 177.453 176.300 0.063 0.000 1.119 145 D CA -0.094 53.948 54.000 0.070 0.000 0.886 145 D CB 1.538 42.382 40.800 0.073 0.000 1.195 145 D HN 0.530 nan 8.370 nan 0.000 0.437 146 S N 2.999 118.709 115.700 0.018 0.000 2.428 146 S HA -0.317 4.153 4.470 0.000 0.000 0.240 146 S C 1.048 175.675 174.600 0.045 0.000 1.036 146 S CA 1.276 59.484 58.200 0.013 0.000 1.009 146 S CB -0.531 62.667 63.200 -0.004 0.000 0.803 146 S HN 0.730 nan 8.310 nan 0.000 0.486 147 Q N 1.994 121.827 119.800 0.056 0.000 2.217 147 Q HA 0.219 4.559 4.340 0.000 0.000 0.226 147 Q C 0.067 176.117 176.000 0.084 0.000 0.875 147 Q CA 0.121 55.961 55.803 0.063 0.000 0.974 147 Q CB 0.020 28.788 28.738 0.050 0.000 1.079 147 Q HN 0.716 nan 8.270 nan 0.000 0.463 148 T N -1.907 112.715 114.554 0.114 0.000 2.925 148 T HA 0.496 4.846 4.350 0.000 0.000 0.285 148 T C -0.220 174.569 174.700 0.148 0.000 1.021 148 T CA -0.913 61.264 62.100 0.130 0.000 1.042 148 T CB 1.562 70.518 68.868 0.147 0.000 1.037 148 T HN -0.009 nan 8.240 nan 0.000 0.481 149 N N 1.182 119.966 118.700 0.141 0.000 2.296 149 N HA 0.365 5.105 4.740 0.000 0.000 0.294 149 N C -1.162 174.461 175.510 0.187 0.000 1.033 149 N CA -0.557 52.585 53.050 0.153 0.000 0.839 149 N CB 2.368 40.924 38.487 0.116 0.000 1.395 149 N HN 0.501 nan 8.380 nan 0.000 0.479 150 V N 2.173 122.228 119.914 0.236 0.000 2.356 150 V HA 0.073 4.193 4.120 0.000 0.000 0.258 150 V C 1.131 177.344 176.094 0.199 0.000 1.065 150 V CA -0.508 61.976 62.300 0.307 0.000 0.935 150 V CB -0.360 31.717 31.823 0.424 0.000 1.061 150 V HN 0.751 nan 8.190 nan 0.000 0.484 151 S N 4.245 120.035 115.700 0.150 0.000 2.611 151 S HA 0.392 4.862 4.470 0.000 0.000 0.252 151 S C 0.459 175.082 174.600 0.039 0.000 1.369 151 S CA 0.370 58.616 58.200 0.077 0.000 0.975 151 S CB 0.337 63.565 63.200 0.048 0.000 0.937 151 S HN 1.081 nan 8.310 nan 0.000 0.584 152 Q N 0.248 120.056 119.800 0.013 0.000 2.397 152 Q HA 0.559 4.899 4.340 0.000 0.000 0.193 152 Q C 0.529 176.494 176.000 -0.057 0.000 1.083 152 Q CA -0.209 55.588 55.803 -0.010 0.000 1.108 152 Q CB -0.377 28.360 28.738 -0.003 0.000 1.172 152 Q HN 1.495 nan 8.270 nan 0.000 0.617 153 S N -1.892 113.768 115.700 -0.067 0.000 2.462 153 S HA 0.602 5.072 4.470 0.000 0.000 0.294 153 S C 0.797 175.346 174.600 -0.085 0.000 1.144 153 S CA 0.136 58.274 58.200 -0.103 0.000 1.088 153 S CB 1.369 64.494 63.200 -0.126 0.000 1.009 153 S HN 1.116 nan 8.310 nan 0.000 0.484 154 K N 1.956 122.301 120.400 -0.092 0.000 2.044 154 K HA 0.144 4.464 4.320 0.000 0.000 0.204 154 K C 0.163 176.710 176.600 -0.088 0.000 1.045 154 K CA 1.163 57.403 56.287 -0.078 0.000 0.951 154 K CB -1.015 31.440 32.500 -0.076 0.000 0.738 154 K HN 0.795 nan 8.250 nan 0.000 0.443 155 D N 0.666 121.000 120.400 -0.110 0.000 2.393 155 D HA 0.426 5.066 4.640 0.000 0.000 0.232 155 D C 1.316 177.525 176.300 -0.152 0.000 1.192 155 D CA 0.578 54.505 54.000 -0.122 0.000 0.882 155 D CB 0.915 41.632 40.800 -0.138 0.000 1.038 155 D HN 0.430 nan 8.370 nan 0.000 0.499 156 S N 3.007 118.628 115.700 -0.132 0.000 2.389 156 S HA -0.254 4.216 4.470 0.000 0.000 0.231 156 S C 1.382 175.817 174.600 -0.276 0.000 1.052 156 S CA 1.702 59.811 58.200 -0.152 0.000 1.053 156 S CB -0.396 62.755 63.200 -0.080 0.000 0.886 156 S HN 0.545 nan 8.310 nan 0.000 0.456 157 D N 0.406 120.674 120.400 -0.220 0.000 2.370 157 D HA 0.178 4.818 4.640 0.000 0.000 0.256 157 D C -0.065 176.014 176.300 -0.368 0.000 1.197 157 D CA 0.196 54.046 54.000 -0.251 0.000 0.922 157 D CB -0.568 40.175 40.800 -0.094 0.000 0.911 157 D HN 0.290 nan 8.370 nan 0.000 0.517 158 V N 0.243 119.841 119.914 -0.527 0.000 2.808 158 V HA 0.348 4.468 4.120 0.000 0.000 0.308 158 V C -0.900 174.749 176.094 -0.741 0.000 1.099 158 V CA -1.141 60.874 62.300 -0.475 0.000 0.920 158 V CB 1.419 33.210 31.823 -0.055 0.000 1.014 158 V HN 0.003 nan 8.190 nan 0.000 0.425 159 Y N 4.153 124.158 120.300 -0.492 0.000 2.568 159 Y HA 0.828 5.378 4.550 0.000 0.000 0.327 159 Y C 0.443 176.005 175.900 -0.563 0.000 1.163 159 Y CA -1.002 56.685 58.100 -0.688 0.000 1.219 159 Y CB 1.724 39.339 38.460 -1.408 0.000 1.308 159 Y HN 0.659 nan 8.280 nan 0.000 0.503 160 I N -1.318 119.139 120.570 -0.187 0.000 3.239 160 I HA 0.918 5.088 4.170 0.000 0.000 0.314 160 I C -1.033 175.142 176.117 0.097 0.000 1.126 160 I CA -1.032 60.229 61.300 -0.064 0.000 0.973 160 I CB 2.649 40.622 38.000 -0.044 0.000 1.252 160 I HN 0.617 nan 8.210 nan 0.000 0.463 161 T N -1.591 113.071 114.554 0.180 0.000 2.956 161 T HA 0.445 4.795 4.350 0.000 0.000 0.312 161 T C -1.400 173.442 174.700 0.236 0.000 1.151 161 T CA -0.809 61.436 62.100 0.241 0.000 1.024 161 T CB 1.788 70.851 68.868 0.325 0.000 1.140 161 T HN 0.572 nan 8.240 nan 0.000 0.473 162 D N 2.442 122.958 120.400 0.194 0.000 2.225 162 D HA 0.317 4.957 4.640 0.000 0.000 0.248 162 D C 0.357 176.773 176.300 0.193 0.000 1.096 162 D CA -0.536 53.577 54.000 0.188 0.000 0.863 162 D CB 1.213 42.096 40.800 0.139 0.000 1.156 162 D HN 0.781 nan 8.370 nan 0.000 0.450 163 K N 0.115 120.650 120.400 0.225 0.000 2.619 163 K HA 0.121 4.441 4.320 0.000 0.000 0.278 163 K C 0.030 176.689 176.600 0.098 0.000 0.969 163 K CA 0.041 56.441 56.287 0.189 0.000 1.042 163 K CB -0.343 32.276 32.500 0.199 0.000 0.845 163 K HN 0.475 nan 8.250 nan 0.000 0.497 164 T N -2.055 112.520 114.554 0.036 0.000 3.041 164 T HA 0.337 4.687 4.350 0.000 0.000 0.321 164 T C -0.644 174.017 174.700 -0.064 0.000 1.184 164 T CA -1.171 60.930 62.100 0.002 0.000 1.050 164 T CB 1.286 70.166 68.868 0.019 0.000 1.159 164 T HN 0.305 nan 8.240 nan 0.000 0.469 165 V N 3.736 123.608 119.914 -0.069 0.000 2.461 165 V HA 0.547 4.667 4.120 0.000 0.000 0.275 165 V C -0.053 175.976 176.094 -0.110 0.000 1.047 165 V CA -0.678 61.553 62.300 -0.115 0.000 0.955 165 V CB 0.927 32.690 31.823 -0.100 0.000 0.988 165 V HN 0.900 nan 8.190 nan 0.000 0.471 166 L N 4.938 126.073 121.223 -0.146 0.000 2.329 166 L HA 0.774 5.114 4.340 0.000 0.000 0.279 166 L C -0.764 176.016 176.870 -0.150 0.000 1.014 166 L CA -0.097 54.672 54.840 -0.118 0.000 0.814 166 L CB 1.649 43.651 42.059 -0.095 0.000 1.257 166 L HN 0.747 nan 8.230 nan 0.000 0.424 167 D N 4.790 125.128 120.400 -0.104 0.000 2.498 167 D HA 0.447 5.087 4.640 0.000 0.000 0.247 167 D C -1.216 175.057 176.300 -0.044 0.000 1.070 167 D CA -0.250 53.689 54.000 -0.102 0.000 0.842 167 D CB 1.388 42.135 40.800 -0.088 0.000 1.361 167 D HN 0.605 nan 8.370 nan 0.000 0.484 168 M N 4.130 123.722 119.600 -0.013 0.000 2.044 168 M HA 0.327 4.807 4.480 0.000 0.000 0.333 168 M C 1.236 177.550 176.300 0.024 0.000 1.004 168 M CA -0.551 54.772 55.300 0.038 0.000 0.954 168 M CB 1.758 34.438 32.600 0.133 0.000 1.468 168 M HN 0.377 nan 8.290 nan 0.000 0.414 169 R N 0.403 120.906 120.500 0.006 0.000 2.070 169 R HA -0.085 4.255 4.340 0.000 0.000 0.233 169 R C 1.826 178.130 176.300 0.007 0.000 1.137 169 R CA 1.568 57.668 56.100 0.000 0.000 0.945 169 R CB -0.180 30.115 30.300 -0.007 0.000 0.845 169 R HN 0.582 nan 8.270 nan 0.000 0.430 170 S N -0.184 115.521 115.700 0.009 0.000 2.453 170 S HA -0.067 4.403 4.470 0.000 0.000 0.231 170 S C 2.078 176.686 174.600 0.014 0.000 1.005 170 S CA 1.496 59.700 58.200 0.007 0.000 0.949 170 S CB 0.231 63.431 63.200 -0.000 0.000 0.774 170 S HN 0.436 nan 8.310 nan 0.000 0.510 171 M N -0.009 119.610 119.600 0.033 0.000 2.465 171 M HA 0.279 4.759 4.480 0.000 0.000 0.249 171 M C 0.488 176.835 176.300 0.080 0.000 1.130 171 M CA 0.696 56.024 55.300 0.047 0.000 1.067 171 M CB -0.693 31.939 32.600 0.054 0.000 1.394 171 M HN 0.102 nan 8.290 nan 0.000 0.483 172 D N -0.495 119.946 120.400 0.069 0.000 2.772 172 D HA -0.154 4.486 4.640 0.000 0.000 0.233 172 D C -0.571 175.794 176.300 0.108 0.000 1.143 172 D CA 1.416 55.450 54.000 0.057 0.000 0.700 172 D CB -1.789 39.034 40.800 0.038 0.000 1.076 172 D HN 0.844 nan 8.370 nan 0.000 0.430 173 F N 0.094 120.020 119.950 -0.040 0.000 2.539 173 F HA 0.527 5.054 4.527 0.000 0.000 0.318 173 F C -0.147 175.620 175.800 -0.055 0.000 1.135 173 F CA -0.631 57.340 58.000 -0.048 0.000 0.915 173 F CB 1.177 40.147 39.000 -0.051 0.000 1.176 173 F HN -0.290 nan 8.300 nan 0.000 0.440 174 K N 2.538 122.358 120.400 -0.966 0.000 2.312 174 K HA 0.880 5.200 4.320 0.000 0.000 0.236 174 K C -1.248 174.586 176.600 -1.277 0.000 1.079 174 K CA -1.124 54.672 56.287 -0.817 0.000 0.900 174 K CB 2.096 34.345 32.500 -0.418 0.000 1.297 174 K HN 0.710 nan 8.250 nan 0.000 0.498 175 S N 0.064 115.347 115.700 -0.695 0.000 2.578 175 S HA 0.297 4.767 4.470 0.000 0.000 0.285 175 S C -1.472 172.885 174.600 -0.405 0.000 1.126 175 S CA -1.222 56.650 58.200 -0.547 0.000 0.878 175 S CB 0.693 63.659 63.200 -0.390 0.000 1.091 175 S HN 0.526 nan 8.310 nan 0.000 0.450 176 N N 1.415 119.823 118.700 -0.488 0.000 2.508 176 N HA 0.789 5.529 4.740 0.000 0.000 0.285 176 N C -0.371 174.590 175.510 -0.915 0.000 1.144 176 N CA -0.267 52.431 53.050 -0.588 0.000 0.978 176 N CB 1.771 39.905 38.487 -0.589 0.000 1.180 176 N HN 0.982 nan 8.380 nan 0.000 0.484 177 S N -1.048 114.265 115.700 -0.646 0.000 2.611 177 S HA 0.874 5.344 4.470 0.000 0.000 0.268 177 S C -1.458 173.178 174.600 0.060 0.000 1.156 177 S CA -0.974 56.962 58.200 -0.440 0.000 0.817 177 S CB 1.884 64.973 63.200 -0.185 0.000 1.122 177 S HN 0.807 nan 8.310 nan 0.000 0.466 178 A N 0.171 123.195 122.820 0.339 0.000 2.599 178 A HA 0.784 5.104 4.320 0.000 0.000 0.294 178 A C -1.570 176.347 177.584 0.556 0.000 1.055 178 A CA -0.704 51.617 52.037 0.472 0.000 0.683 178 A CB 1.113 20.507 19.000 0.657 0.000 1.278 178 A HN 1.348 nan 8.150 nan 0.000 0.412 179 V N -0.053 120.167 119.914 0.510 0.000 3.001 179 V HA 0.918 5.038 4.120 0.000 0.000 0.314 179 V C 0.237 176.643 176.094 0.520 0.000 1.099 179 V CA -0.005 62.607 62.300 0.520 0.000 0.989 179 V CB 1.968 34.030 31.823 0.398 0.000 1.040 179 V HN 1.868 nan 8.190 nan 0.000 0.434 180 A N 3.304 126.416 122.820 0.485 0.000 2.414 180 A HA 1.013 5.333 4.320 0.000 0.000 0.306 180 A C -1.518 176.280 177.584 0.357 0.000 1.054 180 A CA -0.517 51.666 52.037 0.242 0.000 0.724 180 A CB 1.741 20.760 19.000 0.031 0.000 1.267 180 A HN 1.151 nan 8.150 nan 0.000 0.418 181 W N -0.015 121.298 121.300 0.021 0.000 3.153 181 W HA 0.776 5.436 4.660 0.000 0.000 0.316 181 W C -0.819 175.613 176.519 -0.146 0.000 1.255 181 W CA -0.313 56.986 57.345 -0.076 0.000 1.192 181 W CB 0.725 30.192 29.460 0.012 0.000 1.400 181 W HN 1.410 nan 8.180 nan 0.000 0.568 182 S N 0.484 116.025 115.700 -0.264 0.000 2.663 182 S HA 0.278 4.748 4.470 0.000 0.000 0.264 182 S C -2.123 172.258 174.600 -0.365 0.000 1.112 182 S CA -0.586 57.373 58.200 -0.402 0.000 0.823 182 S CB 1.239 64.065 63.200 -0.624 0.000 1.111 182 S HN 0.640 nan 8.310 nan 0.000 0.476 183 N N 1.792 120.466 118.700 -0.043 0.000 2.898 183 N HA 0.548 5.288 4.740 0.000 0.000 0.245 183 N C -1.412 174.254 175.510 0.260 0.000 1.185 183 N CA -0.197 52.920 53.050 0.112 0.000 0.879 183 N CB 0.242 38.812 38.487 0.139 0.000 1.157 183 N HN 0.481 nan 8.380 nan 0.000 0.503 184 K N 0.833 121.500 120.400 0.444 0.000 2.636 184 K HA 0.291 4.611 4.320 0.000 0.000 0.268 184 K C 0.545 177.321 176.600 0.294 0.000 0.958 184 K CA -0.122 56.366 56.287 0.336 0.000 0.875 184 K CB 0.631 33.260 32.500 0.216 0.000 1.382 184 K HN 0.284 nan 8.250 nan 0.000 0.405 185 S N 0.590 116.369 115.700 0.131 0.000 2.504 185 S HA -0.153 4.317 4.470 0.000 0.000 0.257 185 S C 0.626 175.245 174.600 0.032 0.000 0.986 185 S CA 2.265 60.514 58.200 0.082 0.000 0.965 185 S CB -0.867 62.355 63.200 0.037 0.000 0.744 185 S HN 0.640 nan 8.310 nan 0.000 0.523 186 D N -0.332 120.022 120.400 -0.076 0.000 2.420 186 D HA 0.653 5.293 4.640 0.000 0.000 0.255 186 D C -1.005 174.984 176.300 -0.519 0.000 1.185 186 D CA -0.595 53.279 54.000 -0.211 0.000 0.904 186 D CB -0.100 40.553 40.800 -0.244 0.000 1.102 186 D HN 0.265 nan 8.370 nan 0.000 0.534 187 F N 1.137 121.087 119.950 -0.001 0.000 2.659 187 F HA 0.601 5.128 4.527 0.000 0.000 0.342 187 F C 0.220 176.033 175.800 0.022 0.000 1.168 187 F CA -0.780 57.224 58.000 0.006 0.000 1.003 187 F CB 2.248 41.264 39.000 0.027 0.000 1.267 187 F HN 0.597 nan 8.300 nan 0.000 0.463 188 A N 1.796 124.683 122.820 0.113 0.000 2.317 188 A HA 0.480 4.800 4.320 0.000 0.000 0.327 188 A C 0.483 178.162 177.584 0.158 0.000 1.178 188 A CA -0.503 51.593 52.037 0.098 0.000 0.817 188 A CB 0.742 19.740 19.000 -0.004 0.000 1.189 188 A HN 0.980 nan 8.150 nan 0.000 0.489 189 c N 1.490 120.223 118.600 0.222 0.000 2.448 189 c HA 0.107 4.677 4.570 0.000 0.000 0.280 189 c C 2.905 177.235 174.090 0.400 0.000 1.398 189 c CA 1.071 57.605 56.329 0.341 0.000 1.774 189 c CB -1.413 41.345 42.510 0.414 0.000 1.888 189 c HN 0.928 nan 8.230 nan 0.000 0.519 190 A N 1.442 124.363 122.820 0.167 0.000 1.898 190 A HA -0.103 4.218 4.320 0.000 0.000 0.216 190 A C 2.114 179.701 177.584 0.004 0.000 1.181 190 A CA 2.206 54.195 52.037 -0.081 0.000 0.620 190 A CB -1.271 17.509 19.000 -0.367 0.000 0.819 190 A HN 0.659 nan 8.150 nan 0.000 0.442 191 N N 0.249 118.943 118.700 -0.010 0.000 2.106 191 N HA 0.043 4.783 4.740 0.000 0.000 0.188 191 N C 2.261 177.743 175.510 -0.046 0.000 1.029 191 N CA 2.463 55.489 53.050 -0.041 0.000 0.848 191 N CB -1.034 37.416 38.487 -0.063 0.000 1.007 191 N HN 0.854 nan 8.380 nan 0.000 0.423 192 A N 0.131 122.952 122.820 0.000 0.000 1.882 192 A HA -0.051 4.269 4.320 0.000 0.000 0.220 192 A C 1.284 178.612 177.584 -0.428 0.000 1.253 192 A CA 1.806 53.753 52.037 -0.150 0.000 0.664 192 A CB -0.897 18.115 19.000 0.021 0.000 0.838 192 A HN 0.611 nan 8.150 nan 0.000 0.460 193 F N -0.250 119.624 119.950 -0.127 0.000 2.916 193 F HA 0.289 4.816 4.527 0.000 0.000 0.294 193 F C 1.839 177.548 175.800 -0.151 0.000 1.189 193 F CA 0.284 58.154 58.000 -0.217 0.000 1.369 193 F CB -0.974 37.680 39.000 -0.578 0.000 0.961 193 F HN 0.359 nan 8.300 nan 0.000 0.508 194 N N 0.028 118.712 118.700 -0.027 0.000 2.515 194 N HA -0.083 4.657 4.740 0.000 0.000 0.191 194 N C 0.957 176.449 175.510 -0.030 0.000 1.182 194 N CA 0.718 53.750 53.050 -0.030 0.000 0.879 194 N CB -0.901 37.553 38.487 -0.055 0.000 0.984 194 N HN 0.433 nan 8.380 nan 0.000 0.453 195 N N -0.801 117.882 118.700 -0.029 0.000 2.187 195 N HA 0.155 4.895 4.740 0.000 0.000 0.212 195 N C -0.616 174.908 175.510 0.023 0.000 1.152 195 N CA 0.156 53.196 53.050 -0.017 0.000 0.872 195 N CB 0.947 39.409 38.487 -0.042 0.000 1.025 195 N HN 0.400 nan 8.380 nan 0.000 0.514 196 S N -0.244 115.485 115.700 0.048 0.000 2.688 196 S HA 0.329 4.799 4.470 0.000 0.000 0.275 196 S C 0.017 174.655 174.600 0.063 0.000 1.175 196 S CA -1.009 57.235 58.200 0.073 0.000 0.818 196 S CB 0.829 64.109 63.200 0.133 0.000 1.157 196 S HN 0.090 nan 8.310 nan 0.000 0.482 197 I N -0.098 120.517 120.570 0.074 0.000 2.872 197 I HA 0.224 4.394 4.170 0.000 0.000 0.278 197 I C -0.157 176.007 176.117 0.079 0.000 1.005 197 I CA 0.253 61.594 61.300 0.069 0.000 2.196 197 I CB -2.118 35.925 38.000 0.072 0.000 1.438 197 I HN 0.468 nan 8.210 nan 0.000 0.935 198 I N 4.227 124.832 120.570 0.058 0.000 2.742 198 I HA 0.047 4.217 4.170 0.000 0.000 0.287 198 I C -1.628 174.547 176.117 0.096 0.000 1.186 198 I CA -1.012 60.325 61.300 0.061 0.000 1.417 198 I CB -0.112 37.859 38.000 -0.047 0.000 1.377 198 I HN 0.115 nan 8.210 nan 0.000 0.556 199 P HA 0.049 nan 4.420 nan 0.000 0.266 199 P C 0.882 178.246 177.300 0.108 0.000 1.195 199 P CA 0.221 63.385 63.100 0.107 0.000 0.768 199 P CB 0.644 32.413 31.700 0.114 0.000 0.838 200 E N 2.201 122.455 120.200 0.090 0.000 2.070 200 E HA -0.264 4.086 4.350 0.000 0.000 0.197 200 E C 1.129 177.798 176.600 0.115 0.000 1.004 200 E CA 1.982 58.437 56.400 0.091 0.000 0.805 200 E CB -1.653 28.088 29.700 0.068 0.000 0.744 200 E HN 0.598 nan 8.360 nan 0.000 0.451 201 D N 1.390 121.855 120.400 0.108 0.000 2.422 201 D HA -0.056 4.584 4.640 0.000 0.000 0.245 201 D C 0.623 177.010 176.300 0.145 0.000 1.102 201 D CA 1.158 55.229 54.000 0.119 0.000 0.981 201 D CB -1.574 39.287 40.800 0.101 0.000 0.877 201 D HN 0.612 nan 8.370 nan 0.000 0.522 202 T N -0.875 113.773 114.554 0.157 0.000 2.758 202 T HA -0.068 4.282 4.350 0.000 0.000 0.281 202 T C 0.138 174.913 174.700 0.126 0.000 0.963 202 T CA -0.727 61.431 62.100 0.097 0.000 1.201 202 T CB -0.207 68.737 68.868 0.126 0.000 0.906 202 T HN 0.007 nan 8.240 nan 0.000 0.528 203 F N 4.853 124.723 119.950 -0.133 0.000 2.494 203 F HA 0.412 4.939 4.527 0.000 0.000 0.351 203 F C -0.394 175.287 175.800 -0.197 0.000 1.205 203 F CA -1.693 56.250 58.000 -0.094 0.000 1.125 203 F CB -0.266 38.665 39.000 -0.116 0.000 1.268 203 F HN 0.618 nan 8.300 nan 0.000 0.593 204 F N 7.044 126.821 119.950 -0.288 0.000 2.753 204 F HA 0.278 4.805 4.527 0.000 0.000 0.314 204 F C -1.541 174.088 175.800 -0.285 0.000 1.215 204 F CA -1.696 56.172 58.000 -0.220 0.000 1.243 204 F CB -0.634 38.287 39.000 -0.131 0.000 1.400 204 F HN 0.335 nan 8.300 nan 0.000 0.548 205 P HA 0.267 nan 4.420 nan 0.000 0.274 205 P C -0.326 176.984 177.300 0.015 0.000 1.231 205 P CA 0.078 63.068 63.100 -0.184 0.000 0.790 205 P CB 2.024 33.603 31.700 -0.202 0.000 0.951 206 S N 0.000 115.713 115.700 0.022 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.235 58.200 0.058 0.000 1.107 206 S CB 0.000 63.236 63.200 0.060 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517