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 1mcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.289 177.300 -0.019 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 2 S N 0.260 115.955 115.700 -0.009 0.000 2.652 2 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 2 S C 0.971 175.573 174.600 0.004 0.000 1.243 2 S CA 0.084 58.282 58.200 -0.004 0.000 0.999 2 S CB 1.480 64.681 63.200 0.001 0.000 0.973 2 S HN 0.643 nan 8.310 nan 0.000 0.544 3 A N 0.487 123.312 122.820 0.008 0.000 2.363 3 A HA 0.318 4.638 4.320 -0.000 0.000 0.291 3 A C -0.374 177.227 177.584 0.028 0.000 1.210 3 A CA 0.382 52.431 52.037 0.020 0.000 0.892 3 A CB -0.261 18.752 19.000 0.022 0.000 1.121 3 A HN 0.585 nan 8.150 nan 0.000 0.522 4 L N -1.493 119.749 121.223 0.031 0.000 2.438 4 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 4 L C -0.137 176.745 176.870 0.019 0.000 0.972 4 L CA 0.234 55.086 54.840 0.020 0.000 0.831 4 L CB 2.275 44.339 42.059 0.008 0.000 1.273 4 L HN 0.745 nan 8.230 nan 0.000 0.405 5 T N 3.304 117.874 114.554 0.027 0.000 2.909 5 T HA 0.619 4.968 4.350 -0.000 0.000 0.286 5 T C -0.734 173.997 174.700 0.051 0.000 1.002 5 T CA -0.500 61.624 62.100 0.040 0.000 1.074 5 T CB 1.060 69.953 68.868 0.042 0.000 0.984 5 T HN 0.526 nan 8.240 nan 0.000 0.495 6 Q N 2.041 121.883 119.800 0.070 0.000 2.331 6 Q HA 0.401 4.741 4.340 -0.000 0.000 0.272 6 Q C -2.666 173.387 176.000 0.088 0.000 1.062 6 Q CA -2.247 53.617 55.803 0.102 0.000 0.806 6 Q CB 2.197 31.013 28.738 0.130 0.000 1.312 6 Q HN 0.388 nan 8.270 nan 0.000 0.431 7 P HA 0.090 nan 4.420 nan 0.000 0.269 7 P C -2.314 175.025 177.300 0.065 0.000 1.215 7 P CA -1.222 61.915 63.100 0.061 0.000 0.780 7 P CB 0.505 32.234 31.700 0.048 0.000 0.898 8 P HA 0.025 nan 4.420 nan 0.000 0.242 8 P C 0.047 177.381 177.300 0.057 0.000 1.197 8 P CA 1.213 64.350 63.100 0.062 0.000 0.765 8 P CB 0.322 32.056 31.700 0.055 0.000 0.936 9 S N -0.775 114.952 115.700 0.045 0.000 2.584 9 S HA 0.578 5.048 4.470 -0.000 0.000 0.282 9 S C -1.196 173.417 174.600 0.021 0.000 1.138 9 S CA -0.618 57.606 58.200 0.040 0.000 0.987 9 S CB 0.223 63.450 63.200 0.045 0.000 1.137 9 S HN -0.070 nan 8.310 nan 0.000 0.457 10 A N 3.872 126.693 122.820 0.001 0.000 3.000 10 A HA 0.612 4.932 4.320 -0.000 0.000 0.315 10 A C 0.238 177.809 177.584 -0.021 0.000 1.434 10 A CA -0.448 51.574 52.037 -0.025 0.000 1.108 10 A CB -0.293 18.665 19.000 -0.071 0.000 1.171 10 A HN 0.774 nan 8.150 nan 0.000 0.524 11 S N 0.900 116.601 115.700 0.000 0.000 2.488 11 S HA 0.490 4.960 4.470 -0.000 0.000 0.278 11 S C 0.798 175.399 174.600 0.002 0.000 1.259 11 S CA 0.110 58.317 58.200 0.011 0.000 1.061 11 S CB 1.177 64.391 63.200 0.022 0.000 0.910 11 S HN 0.857 nan 8.310 nan 0.000 0.491 12 G N 1.389 110.192 108.800 0.005 0.000 2.667 12 G HA2 0.599 4.559 3.960 -0.000 0.000 0.310 12 G HA3 0.599 4.559 3.960 -0.000 0.000 0.310 12 G C -1.057 173.847 174.900 0.008 0.000 1.259 12 G CA -0.858 44.242 45.100 -0.001 0.000 1.019 12 G HN 0.601 nan 8.290 nan 0.000 0.496 13 S N 0.199 115.898 115.700 -0.000 0.000 2.667 13 S HA 0.331 4.801 4.470 -0.000 0.000 0.304 13 S C -0.101 174.494 174.600 -0.009 0.000 1.135 13 S CA -0.504 57.696 58.200 0.000 0.000 1.125 13 S CB 1.150 64.350 63.200 -0.001 0.000 0.996 13 S HN 0.845 nan 8.310 nan 0.000 0.474 14 L N 3.637 124.854 121.223 -0.010 0.000 2.654 14 L HA 0.247 4.587 4.340 -0.000 0.000 0.309 14 L C 1.209 178.063 176.870 -0.026 0.000 1.267 14 L CA 2.325 57.152 54.840 -0.022 0.000 0.866 14 L CB -0.367 41.673 42.059 -0.032 0.000 1.108 14 L HN 0.940 nan 8.230 nan 0.000 0.516 15 G N 1.758 110.538 108.800 -0.033 0.000 4.526 15 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.217 15 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.217 15 G C 0.501 175.382 174.900 -0.032 0.000 1.428 15 G CA 1.093 46.174 45.100 -0.032 0.000 0.928 15 G HN 1.260 nan 8.290 nan 0.000 0.639 16 Q N 0.473 120.257 119.800 -0.026 0.000 0.657 16 Q HA 0.470 4.810 4.340 -0.000 0.000 0.888 16 Q C 1.104 177.086 176.000 -0.030 0.000 0.859 16 Q CA 1.715 57.504 55.803 -0.025 0.000 0.884 16 Q CB -0.202 28.525 28.738 -0.019 0.000 1.050 16 Q HN 1.353 nan 8.270 nan 0.000 0.169 17 S N -2.247 113.436 115.700 -0.029 0.000 2.611 17 S HA 0.625 5.095 4.470 -0.000 0.000 0.268 17 S C -2.092 172.487 174.600 -0.035 0.000 1.156 17 S CA -0.283 57.896 58.200 -0.034 0.000 0.817 17 S CB 2.076 65.256 63.200 -0.034 0.000 1.122 17 S HN 0.719 nan 8.310 nan 0.000 0.466 18 V N 2.436 122.324 119.914 -0.045 0.000 2.915 18 V HA 0.574 4.694 4.120 -0.000 0.000 0.273 18 V C -0.614 175.429 176.094 -0.085 0.000 1.538 18 V CA 0.223 62.489 62.300 -0.057 0.000 0.946 18 V CB 1.738 33.528 31.823 -0.054 0.000 1.183 18 V HN 1.302 nan 8.190 nan 0.000 0.446 19 T N 4.709 119.208 114.554 -0.092 0.000 2.949 19 T HA 0.916 5.266 4.350 -0.000 0.000 0.287 19 T C -0.607 174.008 174.700 -0.142 0.000 1.034 19 T CA -0.779 61.244 62.100 -0.127 0.000 1.018 19 T CB 1.947 70.758 68.868 -0.094 0.000 1.135 19 T HN 0.846 nan 8.240 nan 0.000 0.532 20 I N 0.417 120.872 120.570 -0.191 0.000 2.680 20 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 20 I C -0.463 175.651 176.117 -0.006 0.000 1.244 20 I CA -1.067 60.161 61.300 -0.120 0.000 1.042 20 I CB 2.394 40.284 38.000 -0.184 0.000 1.277 20 I HN 0.649 nan 8.210 nan 0.000 0.423 21 S N 2.690 118.474 115.700 0.140 0.000 2.730 21 S HA 0.652 5.121 4.470 -0.000 0.000 0.284 21 S C -0.610 174.222 174.600 0.388 0.000 1.153 21 S CA -0.685 57.658 58.200 0.238 0.000 0.995 21 S CB 2.201 65.476 63.200 0.125 0.000 1.058 21 S HN 0.804 nan 8.310 nan 0.000 0.552 22 c N 1.802 120.570 118.600 0.281 0.000 2.716 22 c HA 0.671 5.240 4.570 -0.000 0.000 0.366 22 c C -0.887 173.253 174.090 0.083 0.000 1.073 22 c CA -0.216 56.177 56.329 0.107 0.000 1.260 22 c CB 0.121 42.609 42.510 -0.036 0.000 1.755 22 c HN 0.861 nan 8.230 nan 0.000 0.475 23 T N 4.869 119.454 114.554 0.052 0.000 2.812 23 T HA 0.754 5.104 4.350 -0.000 0.000 0.282 23 T C 0.353 175.073 174.700 0.033 0.000 0.990 23 T CA -0.070 62.058 62.100 0.046 0.000 0.960 23 T CB 1.596 70.492 68.868 0.046 0.000 0.948 23 T HN 1.096 nan 8.240 nan 0.000 0.438 24 G N 1.092 109.912 108.800 0.035 0.000 3.175 24 G HA2 0.667 4.627 3.960 -0.000 0.000 0.255 24 G HA3 0.667 4.627 3.960 -0.000 0.000 0.255 24 G C -0.595 174.328 174.900 0.039 0.000 1.352 24 G CA -0.483 44.637 45.100 0.034 0.000 1.037 24 G HN 0.630 nan 8.290 nan 0.000 0.556 25 T N -0.726 113.855 114.554 0.044 0.000 2.902 25 T HA 0.357 4.707 4.350 -0.000 0.000 0.280 25 T C 1.841 176.580 174.700 0.065 0.000 0.992 25 T CA 0.080 62.208 62.100 0.048 0.000 1.015 25 T CB 1.149 70.044 68.868 0.044 0.000 1.044 25 T HN 0.338 nan 8.240 nan 0.000 0.520 26 S N 1.201 116.936 115.700 0.058 0.000 2.400 26 S HA -0.174 4.296 4.470 -0.000 0.000 0.234 26 S C 2.138 176.799 174.600 0.103 0.000 1.049 26 S CA 2.157 60.392 58.200 0.058 0.000 1.039 26 S CB -0.313 62.910 63.200 0.038 0.000 0.856 26 S HN 0.807 nan 8.310 nan 0.000 0.465 27 S N 1.545 117.342 115.700 0.161 0.000 2.339 27 S HA -0.027 4.443 4.470 -0.000 0.000 0.213 27 S C 0.434 175.235 174.600 0.336 0.000 1.033 27 S CA 0.444 58.867 58.200 0.371 0.000 0.950 27 S CB -0.811 62.602 63.200 0.356 0.000 0.893 27 S HN 0.723 nan 8.310 nan 0.000 0.492 28 D N 1.718 122.203 120.400 0.142 0.000 2.416 28 D HA 0.503 5.143 4.640 -0.000 0.000 0.240 28 D C 0.520 176.865 176.300 0.075 0.000 1.250 28 D CA -0.223 53.811 54.000 0.057 0.000 0.967 28 D CB 0.745 41.550 40.800 0.008 0.000 1.059 28 D HN 0.145 nan 8.370 nan 0.000 0.512 29 V N 1.936 121.911 119.914 0.102 0.000 0.530 29 V HA -0.320 3.800 4.120 -0.000 0.000 0.092 29 V C 2.457 178.614 176.094 0.106 0.000 2.175 29 V CA 0.933 63.285 62.300 0.086 0.000 3.543 29 V CB -1.961 29.894 31.823 0.053 0.000 0.834 29 V HN 0.580 nan 8.190 nan 0.000 0.871 30 G N 0.570 109.427 108.800 0.095 0.000 2.808 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 30 G C 1.353 176.277 174.900 0.040 0.000 1.210 30 G CA 2.606 47.745 45.100 0.065 0.000 0.777 30 G HN 1.512 nan 8.290 nan 0.000 0.640 31 G N -0.950 107.891 108.800 0.068 0.000 2.437 31 G HA2 0.112 4.071 3.960 -0.000 0.000 0.212 31 G HA3 0.112 4.071 3.960 -0.000 0.000 0.212 31 G C 1.348 176.164 174.900 -0.140 0.000 1.174 31 G CA 0.641 45.679 45.100 -0.103 0.000 0.811 31 G HN 0.466 nan 8.290 nan 0.000 0.537 32 Y N 0.865 121.082 120.300 -0.139 0.000 2.470 32 Y HA 0.249 4.799 4.550 -0.000 0.000 0.284 32 Y C 1.001 176.600 175.900 -0.503 0.000 1.188 32 Y CA -1.442 56.464 58.100 -0.323 0.000 1.269 32 Y CB -1.355 36.945 38.460 -0.267 0.000 1.094 32 Y HN 0.186 nan 8.280 nan 0.000 0.518 33 N N 0.762 119.371 118.700 -0.152 0.000 2.828 33 N HA -0.278 4.462 4.740 -0.000 0.000 0.277 33 N C -0.960 174.431 175.510 -0.199 0.000 0.971 33 N CA 0.381 53.342 53.050 -0.149 0.000 0.861 33 N CB -0.822 37.574 38.487 -0.153 0.000 0.925 33 N HN 0.445 nan 8.380 nan 0.000 0.585 34 Y N -1.643 118.663 120.300 0.009 0.000 2.696 34 Y HA 0.251 4.801 4.550 -0.000 0.000 0.260 34 Y C 0.787 176.715 175.900 0.047 0.000 1.165 34 Y CA -0.585 57.525 58.100 0.016 0.000 1.189 34 Y CB 0.160 38.614 38.460 -0.010 0.000 1.180 34 Y HN 0.072 nan 8.280 nan 0.000 0.538 35 V N 1.213 121.214 119.914 0.146 0.000 2.928 35 V HA 0.194 4.314 4.120 -0.000 0.000 0.307 35 V C 0.192 176.320 176.094 0.057 0.000 1.105 35 V CA 0.654 62.988 62.300 0.056 0.000 1.223 35 V CB 0.762 32.607 31.823 0.036 0.000 0.930 35 V HN 0.407 nan 8.190 nan 0.000 0.499 36 S N 3.961 119.591 115.700 -0.118 0.000 2.651 36 S HA 0.703 5.172 4.470 -0.000 0.000 0.279 36 S C -1.808 172.505 174.600 -0.479 0.000 1.148 36 S CA -0.517 57.625 58.200 -0.096 0.000 0.837 36 S CB 1.645 64.838 63.200 -0.012 0.000 1.138 36 S HN 0.763 nan 8.310 nan 0.000 0.478 37 W N 1.341 122.434 121.300 -0.345 0.000 2.839 37 W HA 0.595 5.254 4.660 -0.000 0.000 0.334 37 W C -1.738 174.604 176.519 -0.295 0.000 1.064 37 W CA -0.459 56.667 57.345 -0.365 0.000 1.236 37 W CB 0.886 30.244 29.460 -0.170 0.000 1.405 37 W HN 0.532 nan 8.180 nan 0.000 0.478 38 Y N 1.633 122.030 120.300 0.162 0.000 2.345 38 Y HA 0.284 4.834 4.550 -0.000 0.000 0.331 38 Y C 0.412 176.264 175.900 -0.080 0.000 0.959 38 Y CA -1.852 56.293 58.100 0.074 0.000 1.204 38 Y CB 1.079 39.641 38.460 0.170 0.000 1.135 38 Y HN 0.338 nan 8.280 nan 0.000 0.477 39 Q N 3.909 123.633 119.800 -0.127 0.000 2.513 39 Q HA 0.034 4.374 4.340 -0.000 0.000 0.227 39 Q C -0.443 175.366 176.000 -0.319 0.000 1.257 39 Q CA -0.163 55.307 55.803 -0.555 0.000 0.915 39 Q CB 0.437 28.742 28.738 -0.721 0.000 1.507 39 Q HN 0.779 nan 8.270 nan 0.000 0.543 40 Q N 3.055 122.731 119.800 -0.206 0.000 2.307 40 Q HA 0.034 4.374 4.340 -0.000 0.000 0.259 40 Q C -1.058 174.938 176.000 -0.007 0.000 0.998 40 Q CA -0.090 55.731 55.803 0.031 0.000 0.923 40 Q CB 0.529 29.478 28.738 0.351 0.000 1.196 40 Q HN 0.605 nan 8.270 nan 0.000 0.416 41 H N 3.100 122.170 119.070 0.001 0.000 2.969 41 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 41 H C 0.077 175.434 175.328 0.048 0.000 1.223 41 H CA -0.156 55.899 56.048 0.011 0.000 1.400 41 H CB 0.618 30.383 29.762 0.005 0.000 1.500 41 H HN 0.952 nan 8.280 nan 0.000 0.486 42 A N 3.732 126.678 122.820 0.209 0.000 1.716 42 A HA -0.217 4.103 4.320 -0.000 0.000 0.234 42 A C 1.722 179.373 177.584 0.112 0.000 1.206 42 A CA 1.136 53.259 52.037 0.143 0.000 0.747 42 A CB -1.680 17.382 19.000 0.103 0.000 1.176 42 A HN 1.288 nan 8.150 nan 0.000 0.274 43 G N 0.464 109.334 108.800 0.118 0.000 2.363 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.238 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.238 43 G C 0.711 175.659 174.900 0.080 0.000 1.062 43 G CA 1.239 46.392 45.100 0.088 0.000 0.629 43 G HN 1.161 nan 8.290 nan 0.000 0.514 44 K N 1.326 121.781 120.400 0.091 0.000 2.400 44 K HA 0.610 4.930 4.320 -0.000 0.000 0.253 44 K C 1.158 177.805 176.600 0.077 0.000 1.076 44 K CA 0.106 56.441 56.287 0.079 0.000 0.887 44 K CB 0.078 32.638 32.500 0.100 0.000 1.168 44 K HN 0.733 nan 8.250 nan 0.000 0.505 45 A N 1.455 124.310 122.820 0.059 0.000 2.425 45 A HA 0.184 4.503 4.320 -0.000 0.000 0.249 45 A C -1.795 175.820 177.584 0.053 0.000 1.084 45 A CA -1.001 51.061 52.037 0.042 0.000 0.781 45 A CB 0.131 19.142 19.000 0.019 0.000 1.019 45 A HN 0.586 nan 8.150 nan 0.000 0.490 46 P HA 0.049 nan 4.420 nan 0.000 0.261 46 P C -0.634 176.690 177.300 0.039 0.000 1.268 46 P CA -0.267 62.877 63.100 0.075 0.000 0.833 46 P CB -0.317 31.478 31.700 0.158 0.000 1.231 47 K N -0.242 120.160 120.400 0.002 0.000 3.602 47 K HA -0.162 4.158 4.320 -0.000 0.000 0.460 47 K C -0.197 176.436 176.600 0.054 0.000 1.237 47 K CA 0.017 56.305 56.287 0.003 0.000 0.976 47 K CB -1.310 31.183 32.500 -0.011 0.000 1.709 47 K HN -0.025 nan 8.250 nan 0.000 0.311 48 V N 5.209 125.186 119.914 0.104 0.000 2.637 48 V HA 0.123 4.243 4.120 -0.000 0.000 0.296 48 V C 1.515 177.686 176.094 0.129 0.000 1.046 48 V CA 0.474 62.923 62.300 0.248 0.000 1.066 48 V CB 0.532 32.545 31.823 0.317 0.000 0.968 48 V HN 0.794 nan 8.190 nan 0.000 0.483 49 I N 4.225 124.849 120.570 0.090 0.000 4.327 49 I HA 0.481 4.651 4.170 -0.000 0.000 0.331 49 I C -0.327 175.799 176.117 0.014 0.000 1.348 49 I CA 0.100 61.382 61.300 -0.029 0.000 1.152 49 I CB 0.873 38.665 38.000 -0.347 0.000 1.151 49 I HN 0.320 nan 8.210 nan 0.000 0.410 50 I N 3.114 123.755 120.570 0.119 0.000 2.590 50 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 50 I C -1.236 175.000 176.117 0.200 0.000 1.154 50 I CA -0.544 60.828 61.300 0.120 0.000 1.067 50 I CB 1.564 39.602 38.000 0.064 0.000 1.243 50 I HN 0.142 nan 8.210 nan 0.000 0.451 51 Y N 4.046 124.410 120.300 0.107 0.000 2.323 51 Y HA 0.616 5.166 4.550 -0.000 0.000 0.331 51 Y C 0.655 176.633 175.900 0.129 0.000 1.092 51 Y CA -1.274 56.897 58.100 0.118 0.000 1.150 51 Y CB 0.850 39.369 38.460 0.098 0.000 1.200 51 Y HN 0.726 nan 8.280 nan 0.000 0.472 52 E N 3.561 123.809 120.200 0.079 0.000 2.613 52 E HA -0.246 4.104 4.350 -0.000 0.000 0.161 52 E C 0.013 176.577 176.600 -0.060 0.000 1.664 52 E CA 0.584 57.017 56.400 0.055 0.000 0.661 52 E CB -0.723 29.014 29.700 0.062 0.000 1.098 52 E HN 0.997 nan 8.360 nan 0.000 0.364 53 V N 1.338 121.268 119.914 0.027 0.000 0.601 53 V HA -0.564 3.556 4.120 -0.000 0.000 0.092 53 V C 1.695 177.788 176.094 -0.003 0.000 1.742 53 V CA 3.024 65.343 62.300 0.032 0.000 3.367 53 V CB -1.470 30.354 31.823 0.002 0.000 0.651 53 V HN 0.920 nan 8.190 nan 0.000 0.670 54 N N -1.042 117.612 118.700 -0.077 0.000 2.380 54 N HA 0.042 4.782 4.740 -0.000 0.000 0.227 54 N C 0.459 175.883 175.510 -0.143 0.000 1.139 54 N CA -0.115 52.885 53.050 -0.083 0.000 0.843 54 N CB 0.580 39.031 38.487 -0.059 0.000 1.327 54 N HN 0.589 nan 8.380 nan 0.000 0.470 55 K N 2.118 122.354 120.400 -0.274 0.000 2.436 55 K HA 0.014 4.333 4.320 -0.000 0.000 0.282 55 K C -0.025 176.320 176.600 -0.424 0.000 1.044 55 K CA -0.019 56.021 56.287 -0.412 0.000 1.028 55 K CB 0.953 33.065 32.500 -0.648 0.000 0.919 55 K HN 0.209 nan 8.250 nan 0.000 0.474 56 R N 5.045 125.510 120.500 -0.057 0.000 2.267 56 R HA 0.149 4.489 4.340 -0.000 0.000 0.319 56 R C -2.293 174.228 176.300 0.368 0.000 1.067 56 R CA -1.507 54.677 56.100 0.139 0.000 0.936 56 R CB 0.432 30.790 30.300 0.097 0.000 1.006 56 R HN 0.290 nan 8.270 nan 0.000 0.452 57 P HA -0.015 nan 4.420 nan 0.000 0.269 57 P C -0.249 177.141 177.300 0.149 0.000 1.211 57 P CA 0.065 63.311 63.100 0.243 0.000 0.781 57 P CB 0.751 32.551 31.700 0.167 0.000 0.877 58 S N 0.292 116.041 115.700 0.082 0.000 2.527 58 S HA 0.048 4.518 4.470 -0.000 0.000 0.222 58 S C 1.623 176.255 174.600 0.053 0.000 0.985 58 S CA 0.787 59.024 58.200 0.061 0.000 0.921 58 S CB -0.437 62.784 63.200 0.035 0.000 0.772 58 S HN 0.715 nan 8.310 nan 0.000 0.529 59 G N 0.687 109.519 108.800 0.053 0.000 3.448 59 G HA2 0.440 4.400 3.960 -0.000 0.000 0.261 59 G HA3 0.440 4.400 3.960 -0.000 0.000 0.261 59 G C -0.103 174.845 174.900 0.080 0.000 1.173 59 G CA 0.011 45.142 45.100 0.051 0.000 0.835 59 G HN 0.263 nan 8.290 nan 0.000 0.534 60 V N 0.095 120.074 119.914 0.108 0.000 3.078 60 V HA 0.547 4.667 4.120 -0.000 0.000 0.311 60 V C -2.265 173.926 176.094 0.162 0.000 1.138 60 V CA -1.427 60.973 62.300 0.168 0.000 1.007 60 V CB 3.105 35.038 31.823 0.183 0.000 1.045 60 V HN 0.077 nan 8.190 nan 0.000 0.432 61 P HA 0.345 nan 4.420 nan 0.000 0.283 61 P C 0.262 177.624 177.300 0.104 0.000 1.271 61 P CA -0.407 62.749 63.100 0.093 0.000 0.841 61 P CB 0.716 32.401 31.700 -0.026 0.000 1.122 62 D N 1.161 121.580 120.400 0.031 0.000 2.117 62 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 62 D C 0.897 177.208 176.300 0.018 0.000 0.982 62 D CA 1.022 55.040 54.000 0.031 0.000 0.828 62 D CB 0.044 40.850 40.800 0.009 0.000 0.967 62 D HN 0.147 nan 8.370 nan 0.000 0.464 63 R N -0.429 120.040 120.500 -0.052 0.000 2.357 63 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 63 R C 0.038 176.334 176.300 -0.007 0.000 1.047 63 R CA 0.113 56.168 56.100 -0.075 0.000 1.034 63 R CB -0.475 29.736 30.300 -0.149 0.000 0.875 63 R HN 0.226 nan 8.270 nan 0.000 0.473 64 F N 0.203 120.138 119.950 -0.025 0.000 2.432 64 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 64 F C 0.927 176.688 175.800 -0.066 0.000 1.076 64 F CA -1.251 56.725 58.000 -0.040 0.000 1.018 64 F CB 1.544 40.539 39.000 -0.008 0.000 1.201 64 F HN -0.045 nan 8.300 nan 0.000 0.489 65 S N 0.192 115.935 115.700 0.072 0.000 2.654 65 S HA 0.779 5.249 4.470 -0.000 0.000 0.267 65 S C -0.949 173.530 174.600 -0.203 0.000 1.151 65 S CA -0.554 57.611 58.200 -0.059 0.000 0.873 65 S CB 1.153 64.338 63.200 -0.025 0.000 1.181 65 S HN 1.143 nan 8.310 nan 0.000 0.489 66 G N 0.124 108.832 108.800 -0.153 0.000 2.733 66 G HA2 0.675 4.635 3.960 -0.000 0.000 0.297 66 G HA3 0.675 4.635 3.960 -0.000 0.000 0.297 66 G C -1.090 173.772 174.900 -0.063 0.000 1.422 66 G CA -0.062 44.942 45.100 -0.160 0.000 0.942 66 G HN 1.764 nan 8.290 nan 0.000 0.510 67 S N 0.442 116.120 115.700 -0.036 0.000 2.672 67 S HA 0.613 5.082 4.470 -0.000 0.000 0.291 67 S C -0.825 173.792 174.600 0.028 0.000 1.145 67 S CA -0.963 57.231 58.200 -0.009 0.000 1.013 67 S CB 2.179 65.366 63.200 -0.022 0.000 1.017 67 S HN 0.539 nan 8.310 nan 0.000 0.487 68 K N 2.466 122.881 120.400 0.026 0.000 2.316 68 K HA 0.402 4.722 4.320 -0.000 0.000 0.289 68 K C 1.176 177.789 176.600 0.021 0.000 1.070 68 K CA -0.060 56.248 56.287 0.036 0.000 0.928 68 K CB 0.715 33.226 32.500 0.019 0.000 1.039 68 K HN 0.758 nan 8.250 nan 0.000 0.480 69 S N 2.588 118.306 115.700 0.031 0.000 2.303 69 S HA 0.189 4.659 4.470 -0.000 0.000 0.207 69 S C 1.265 175.872 174.600 0.013 0.000 1.025 69 S CA 0.870 59.082 58.200 0.020 0.000 0.953 69 S CB -0.126 63.089 63.200 0.026 0.000 0.932 69 S HN 0.626 nan 8.310 nan 0.000 0.472 70 G N 0.460 109.271 108.800 0.019 0.000 4.315 70 G HA2 0.140 4.100 3.960 -0.000 0.000 0.190 70 G HA3 0.140 4.100 3.960 -0.000 0.000 0.190 70 G C 0.824 175.738 174.900 0.023 0.000 1.222 70 G CA 0.364 45.471 45.100 0.012 0.000 1.019 70 G HN 0.429 nan 8.290 nan 0.000 0.362 71 N N 0.013 118.730 118.700 0.029 0.000 2.503 71 N HA 0.239 4.979 4.740 -0.000 0.000 0.210 71 N C 0.474 176.012 175.510 0.046 0.000 1.077 71 N CA 0.686 53.758 53.050 0.037 0.000 0.855 71 N CB 0.755 39.261 38.487 0.031 0.000 1.323 71 N HN 0.287 nan 8.380 nan 0.000 0.452 72 T N 0.428 115.011 114.554 0.048 0.000 2.882 72 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 72 T C -0.357 174.393 174.700 0.085 0.000 1.014 72 T CA -0.386 61.754 62.100 0.066 0.000 1.049 72 T CB 1.471 70.374 68.868 0.058 0.000 1.001 72 T HN 0.174 nan 8.240 nan 0.000 0.525 73 A N 1.479 124.380 122.820 0.134 0.000 2.517 73 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 73 A C -0.690 177.070 177.584 0.293 0.000 1.050 73 A CA -0.768 51.385 52.037 0.194 0.000 0.694 73 A CB 1.520 20.654 19.000 0.224 0.000 1.277 73 A HN 0.668 nan 8.150 nan 0.000 0.400 74 S N 1.192 116.989 115.700 0.162 0.000 2.549 74 S HA 0.671 5.141 4.470 -0.000 0.000 0.280 74 S C -0.869 173.551 174.600 -0.299 0.000 1.109 74 S CA -0.572 57.623 58.200 -0.008 0.000 0.905 74 S CB 1.624 64.807 63.200 -0.028 0.000 1.081 74 S HN 0.752 nan 8.310 nan 0.000 0.477 75 L N 1.904 122.737 121.223 -0.651 0.000 2.334 75 L HA 0.558 4.898 4.340 -0.000 0.000 0.277 75 L C -0.606 176.046 176.870 -0.363 0.000 1.075 75 L CA -0.038 54.343 54.840 -0.766 0.000 0.804 75 L CB 1.454 42.789 42.059 -1.207 0.000 1.174 75 L HN 0.630 nan 8.230 nan 0.000 0.438 76 T N 3.604 118.017 114.554 -0.234 0.000 2.833 76 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 76 T C -0.599 174.089 174.700 -0.019 0.000 1.015 76 T CA -0.249 61.786 62.100 -0.108 0.000 0.963 76 T CB 1.272 70.093 68.868 -0.077 0.000 0.955 76 T HN 0.231 nan 8.240 nan 0.000 0.449 77 V N 4.826 124.726 119.914 -0.022 0.000 2.284 77 V HA 0.481 4.601 4.120 -0.000 0.000 0.274 77 V C 0.133 176.209 176.094 -0.030 0.000 1.023 77 V CA -0.611 61.706 62.300 0.028 0.000 0.808 77 V CB 0.996 32.846 31.823 0.045 0.000 1.035 77 V HN 0.990 nan 8.190 nan 0.000 0.445 78 S N 2.672 118.345 115.700 -0.046 0.000 2.537 78 S HA 0.812 5.282 4.470 -0.000 0.000 0.301 78 S C 0.689 175.242 174.600 -0.078 0.000 1.092 78 S CA 0.038 58.205 58.200 -0.055 0.000 1.048 78 S CB 1.846 65.020 63.200 -0.043 0.000 1.053 78 S HN 1.908 nan 8.310 nan 0.000 0.501 79 G N 0.536 109.297 108.800 -0.065 0.000 2.142 79 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 79 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 79 G C -0.020 174.833 174.900 -0.078 0.000 1.015 79 G CA -0.333 44.726 45.100 -0.069 0.000 0.716 79 G HN 1.172 nan 8.290 nan 0.000 0.508 80 L N 0.665 121.848 121.223 -0.067 0.000 3.852 80 L HA -0.082 4.258 4.340 -0.000 0.000 0.340 80 L C 1.224 178.060 176.870 -0.056 0.000 0.980 80 L CA 1.081 55.888 54.840 -0.055 0.000 1.012 80 L CB -1.005 41.034 42.059 -0.033 0.000 1.632 80 L HN 0.642 nan 8.230 nan 0.000 0.473 81 Q N 2.295 122.048 119.800 -0.077 0.000 2.392 81 Q HA 0.319 4.659 4.340 -0.000 0.000 0.262 81 Q C 1.344 177.330 176.000 -0.023 0.000 1.003 81 Q CA 0.407 56.172 55.803 -0.063 0.000 0.888 81 Q CB 0.439 29.124 28.738 -0.089 0.000 1.260 81 Q HN 0.639 nan 8.270 nan 0.000 0.435 82 A N 1.855 124.658 122.820 -0.027 0.000 2.119 82 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 82 A C 1.876 179.477 177.584 0.028 0.000 1.153 82 A CA 1.135 53.162 52.037 -0.017 0.000 0.692 82 A CB -0.386 18.569 19.000 -0.075 0.000 0.799 82 A HN 0.929 nan 8.150 nan 0.000 0.458 83 E N 1.402 121.629 120.200 0.045 0.000 2.070 83 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 83 E C 0.214 176.976 176.600 0.269 0.000 1.004 83 E CA 1.653 58.131 56.400 0.129 0.000 0.805 83 E CB -0.429 29.355 29.700 0.139 0.000 0.744 83 E HN 0.626 nan 8.360 nan 0.000 0.451 84 D N 1.245 121.768 120.400 0.205 0.000 2.379 84 D HA -0.061 4.579 4.640 -0.000 0.000 0.243 84 D C -0.027 176.484 176.300 0.352 0.000 1.088 84 D CA 0.256 54.453 54.000 0.328 0.000 0.925 84 D CB -0.587 40.363 40.800 0.251 0.000 0.888 84 D HN 0.320 nan 8.370 nan 0.000 0.529 85 E N 0.438 120.803 120.200 0.276 0.000 2.299 85 E HA 0.370 4.720 4.350 -0.000 0.000 0.272 85 E C -0.444 176.382 176.600 0.376 0.000 1.043 85 E CA -0.271 56.287 56.400 0.264 0.000 0.895 85 E CB 0.490 30.296 29.700 0.176 0.000 1.011 85 E HN 0.227 nan 8.360 nan 0.000 0.432 86 A N 4.094 127.159 122.820 0.407 0.000 2.483 86 A HA 0.360 4.680 4.320 -0.000 0.000 0.294 86 A C -1.940 175.848 177.584 0.341 0.000 1.077 86 A CA -1.053 51.203 52.037 0.364 0.000 0.633 86 A CB 1.090 20.150 19.000 0.099 0.000 1.318 86 A HN 0.603 nan 8.150 nan 0.000 0.455 87 D N 0.446 120.948 120.400 0.170 0.000 2.308 87 D HA 0.593 5.233 4.640 -0.000 0.000 0.242 87 D C -1.500 174.681 176.300 -0.199 0.000 1.059 87 D CA 0.054 54.094 54.000 0.066 0.000 0.830 87 D CB 0.705 41.525 40.800 0.035 0.000 1.161 87 D HN 0.299 nan 8.370 nan 0.000 0.494 88 Y N 0.926 120.982 120.300 -0.407 0.000 2.393 88 Y HA 0.418 4.968 4.550 -0.000 0.000 0.341 88 Y C -0.553 175.039 175.900 -0.513 0.000 0.988 88 Y CA -1.159 56.720 58.100 -0.368 0.000 1.078 88 Y CB 1.117 39.589 38.460 0.021 0.000 1.203 88 Y HN 0.244 nan 8.280 nan 0.000 0.453 89 Y N 1.313 121.755 120.300 0.238 0.000 2.446 89 Y HA 0.596 5.145 4.550 -0.000 0.000 0.338 89 Y C 0.426 176.063 175.900 -0.439 0.000 1.055 89 Y CA -1.756 56.350 58.100 0.011 0.000 1.101 89 Y CB 1.072 39.647 38.460 0.192 0.000 1.221 89 Y HN 0.734 nan 8.280 nan 0.000 0.460 90 c N -0.225 117.987 118.600 -0.647 0.000 2.401 90 c HA 0.929 5.499 4.570 -0.000 0.000 0.356 90 c C 0.074 173.781 174.090 -0.638 0.000 1.192 90 c CA -0.814 54.752 56.329 -1.272 0.000 2.028 90 c CB 1.250 42.736 42.510 -1.705 0.000 2.344 90 c HN 0.830 nan 8.230 nan 0.000 0.525 91 S N 0.655 115.968 115.700 -0.646 0.000 2.543 91 S HA 0.775 5.245 4.470 -0.000 0.000 0.273 91 S C -0.510 173.979 174.600 -0.185 0.000 1.152 91 S CA -0.209 57.749 58.200 -0.403 0.000 0.910 91 S CB 1.749 64.457 63.200 -0.821 0.000 1.105 91 S HN 1.061 nan 8.310 nan 0.000 0.465 92 S N 1.690 117.368 115.700 -0.037 0.000 3.255 92 S HA 0.772 5.242 4.470 -0.000 0.000 0.305 92 S C -1.952 172.682 174.600 0.056 0.000 1.067 92 S CA -0.516 57.714 58.200 0.050 0.000 0.966 92 S CB 0.812 64.033 63.200 0.034 0.000 1.366 92 S HN 0.721 nan 8.310 nan 0.000 0.717 93 Y N 0.755 120.921 120.300 -0.222 0.000 2.513 93 Y HA 0.422 4.972 4.550 -0.000 0.000 0.340 93 Y C -0.065 175.429 175.900 -0.676 0.000 1.055 93 Y CA -0.545 57.242 58.100 -0.521 0.000 1.020 93 Y CB 1.576 39.683 38.460 -0.589 0.000 1.301 93 Y HN 0.739 nan 8.280 nan 0.000 0.453 94 E N 2.300 122.153 120.200 -0.577 0.000 2.453 94 E HA 0.476 4.826 4.350 -0.000 0.000 0.211 94 E C 0.679 177.097 176.600 -0.304 0.000 0.897 94 E CA 0.372 56.553 56.400 -0.365 0.000 1.063 94 E CB 1.730 31.321 29.700 -0.181 0.000 1.080 94 E HN 0.872 nan 8.360 nan 0.000 0.512 95 G N 1.233 109.778 108.800 -0.425 0.000 2.384 95 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.113 95 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.113 95 G C -0.524 174.276 174.900 -0.167 0.000 1.224 95 G CA -0.376 44.691 45.100 -0.054 0.000 1.126 95 G HN 0.067 nan 8.290 nan 0.000 0.461 96 S N 1.152 116.825 115.700 -0.045 0.000 3.346 96 S HA -0.067 4.403 4.470 -0.000 0.000 0.148 96 S C 0.581 175.115 174.600 -0.111 0.000 0.305 96 S CA 1.970 60.143 58.200 -0.044 0.000 1.386 96 S CB -1.505 61.677 63.200 -0.030 0.000 0.648 96 S HN 1.353 nan 8.310 nan 0.000 0.211 97 D N -1.177 119.108 120.400 -0.191 0.000 3.012 97 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 97 D C -0.197 175.949 176.300 -0.256 0.000 1.167 97 D CA 1.284 55.172 54.000 -0.186 0.000 0.854 97 D CB -1.932 38.881 40.800 0.022 0.000 1.107 97 D HN 0.810 nan 8.370 nan 0.000 0.421 98 N N -0.085 118.327 118.700 -0.481 0.000 2.515 98 N HA 0.563 5.303 4.740 -0.000 0.000 0.279 98 N C -0.605 174.618 175.510 -0.478 0.000 1.164 98 N CA -0.244 52.632 53.050 -0.289 0.000 0.982 98 N CB 0.641 38.997 38.487 -0.219 0.000 1.170 98 N HN -0.115 nan 8.380 nan 0.000 0.474 99 F N 0.331 120.147 119.950 -0.224 0.000 2.551 99 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 99 F C -0.245 175.620 175.800 0.110 0.000 1.089 99 F CA -0.969 56.965 58.000 -0.110 0.000 0.915 99 F CB 1.596 40.561 39.000 -0.058 0.000 1.186 99 F HN 0.054 nan 8.300 nan 0.000 0.456 100 V N 4.812 124.901 119.914 0.292 0.000 2.567 100 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 100 V C -1.461 174.837 176.094 0.340 0.000 1.047 100 V CA -0.593 61.905 62.300 0.331 0.000 0.880 100 V CB 0.962 32.854 31.823 0.116 0.000 1.009 100 V HN 0.514 nan 8.190 nan 0.000 0.429 101 F N 3.586 123.536 119.950 -0.000 0.000 2.450 101 F HA 0.890 5.417 4.527 -0.000 0.000 0.328 101 F C 0.917 176.688 175.800 -0.049 0.000 1.068 101 F CA -1.985 55.991 58.000 -0.040 0.000 1.007 101 F CB 1.307 40.305 39.000 -0.003 0.000 1.251 101 F HN 0.541 nan 8.300 nan 0.000 0.492 102 G N -0.243 108.650 108.800 0.154 0.000 2.728 102 G HA2 0.476 4.435 3.960 -0.000 0.000 0.296 102 G HA3 0.476 4.435 3.960 -0.000 0.000 0.296 102 G C 0.128 175.104 174.900 0.127 0.000 1.401 102 G CA -0.109 45.040 45.100 0.082 0.000 1.007 102 G HN 0.711 nan 8.290 nan 0.000 0.527 103 T N 1.107 115.730 114.554 0.117 0.000 13.019 103 T HA -0.251 4.099 4.350 -0.000 0.000 0.419 103 T C 1.347 176.251 174.700 0.341 0.000 1.441 103 T CA 2.950 65.140 62.100 0.151 0.000 2.367 103 T CB -1.240 67.697 68.868 0.114 0.000 2.820 103 T HN 2.640 nan 8.240 nan 0.000 0.680 104 G N -0.680 108.334 108.800 0.356 0.000 2.402 104 G HA2 0.384 4.344 3.960 -0.000 0.000 0.666 104 G HA3 0.384 4.344 3.960 -0.000 0.000 0.666 104 G C -0.728 174.274 174.900 0.170 0.000 1.402 104 G CA 0.363 45.664 45.100 0.335 0.000 0.920 104 G HN 1.065 nan 8.290 nan 0.000 0.651 105 T N 0.039 114.659 114.554 0.111 0.000 2.949 105 T HA 0.564 4.914 4.350 -0.000 0.000 0.300 105 T C -0.153 174.600 174.700 0.088 0.000 0.988 105 T CA -0.536 61.620 62.100 0.093 0.000 0.993 105 T CB 0.971 69.888 68.868 0.081 0.000 0.984 105 T HN 0.724 nan 8.240 nan 0.000 0.442 106 K N 5.226 125.681 120.400 0.092 0.000 2.171 106 K HA 0.373 4.693 4.320 -0.000 0.000 0.274 106 K C -0.163 176.485 176.600 0.081 0.000 1.110 106 K CA -0.447 55.908 56.287 0.114 0.000 0.952 106 K CB 0.182 32.746 32.500 0.108 0.000 1.309 106 K HN 0.471 nan 8.250 nan 0.000 0.414 107 V N 4.866 124.826 119.914 0.077 0.000 2.427 107 V HA 0.147 4.267 4.120 -0.000 0.000 0.268 107 V C -0.574 175.578 176.094 0.096 0.000 1.046 107 V CA 0.111 62.421 62.300 0.017 0.000 0.970 107 V CB 1.193 32.932 31.823 -0.140 0.000 1.001 107 V HN 0.710 nan 8.190 nan 0.000 0.476 108 T N 6.600 121.198 114.554 0.073 0.000 2.767 108 T HA 0.418 4.768 4.350 -0.000 0.000 0.288 108 T C -0.243 174.501 174.700 0.073 0.000 0.963 108 T CA -0.193 61.959 62.100 0.088 0.000 1.019 108 T CB 1.270 70.182 68.868 0.073 0.000 0.923 108 T HN 0.512 nan 8.240 nan 0.000 0.468 109 V N 6.349 126.314 119.914 0.085 0.000 2.277 109 V HA 0.305 4.424 4.120 -0.000 0.000 0.269 109 V C 0.308 176.436 176.094 0.058 0.000 1.036 109 V CA -0.654 61.680 62.300 0.056 0.000 0.821 109 V CB 0.083 31.933 31.823 0.045 0.000 1.052 109 V HN 0.738 nan 8.190 nan 0.000 0.462 110 L N 3.576 124.829 121.223 0.050 0.000 2.464 110 L HA 0.625 4.965 4.340 -0.000 0.000 0.264 110 L C 1.508 178.394 176.870 0.026 0.000 1.199 110 L CA 0.741 55.613 54.840 0.053 0.000 0.818 110 L CB 0.335 42.422 42.059 0.046 0.000 1.102 110 L HN 0.770 nan 8.230 nan 0.000 0.473 111 G N 0.059 108.875 108.800 0.025 0.000 2.232 111 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 111 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 111 G C 0.120 175.004 174.900 -0.026 0.000 0.996 111 G CA 0.036 45.137 45.100 0.003 0.000 0.626 111 G HN 0.704 nan 8.290 nan 0.000 0.509 112 Q N 1.096 120.856 119.800 -0.066 0.000 2.288 112 Q HA 0.606 4.946 4.340 -0.000 0.000 0.254 112 Q C -2.635 173.267 176.000 -0.163 0.000 0.932 112 Q CA -1.612 54.089 55.803 -0.170 0.000 0.902 112 Q CB 0.963 29.505 28.738 -0.325 0.000 1.203 112 Q HN 0.242 nan 8.270 nan 0.000 0.415 113 P HA 0.155 nan 4.420 nan 0.000 0.274 113 P C -1.044 176.300 177.300 0.074 0.000 1.246 113 P CA -0.552 62.539 63.100 -0.015 0.000 0.795 113 P CB 0.557 32.253 31.700 -0.007 0.000 1.006 114 K N 0.739 121.249 120.400 0.182 0.000 2.298 114 K HA 0.630 4.950 4.320 -0.000 0.000 0.280 114 K C -0.147 176.605 176.600 0.253 0.000 1.032 114 K CA 0.047 56.514 56.287 0.300 0.000 0.958 114 K CB 0.271 32.904 32.500 0.221 0.000 0.978 114 K HN 0.500 nan 8.250 nan 0.000 0.472 115 A N 3.109 126.132 122.820 0.338 0.000 2.430 115 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 115 A C -0.878 176.863 177.584 0.263 0.000 1.124 115 A CA -0.745 51.441 52.037 0.249 0.000 0.766 115 A CB 1.132 20.267 19.000 0.225 0.000 1.328 115 A HN 0.668 nan 8.150 nan 0.000 0.424 116 N N 0.939 119.731 118.700 0.153 0.000 2.269 116 N HA 0.516 5.256 4.740 -0.000 0.000 0.304 116 N C -2.970 172.525 175.510 -0.026 0.000 1.072 116 N CA -1.298 51.791 53.050 0.064 0.000 0.802 116 N CB 2.414 40.970 38.487 0.115 0.000 1.348 116 N HN 0.417 nan 8.380 nan 0.000 0.484 117 P HA 0.089 nan 4.420 nan 0.000 0.271 117 P C -0.614 176.606 177.300 -0.133 0.000 1.233 117 P CA -0.037 62.903 63.100 -0.266 0.000 0.764 117 P CB 0.151 31.431 31.700 -0.701 0.000 0.825 118 T N 3.025 117.555 114.554 -0.040 0.000 3.688 118 T HA 0.152 4.502 4.350 -0.000 0.000 0.307 118 T C 0.644 175.317 174.700 -0.045 0.000 1.382 118 T CA -0.339 61.746 62.100 -0.026 0.000 1.136 118 T CB -0.642 68.236 68.868 0.016 0.000 1.207 118 T HN 0.136 nan 8.240 nan 0.000 0.854 119 V N 3.940 123.801 119.914 -0.089 0.000 2.475 119 V HA 0.078 4.198 4.120 -0.000 0.000 0.292 119 V C 0.813 176.852 176.094 -0.091 0.000 1.003 119 V CA 0.316 62.555 62.300 -0.103 0.000 1.120 119 V CB -0.281 31.461 31.823 -0.135 0.000 0.937 119 V HN 0.737 nan 8.190 nan 0.000 0.476 120 T N 6.956 121.467 114.554 -0.072 0.000 2.934 120 T HA 0.392 4.742 4.350 -0.000 0.000 0.328 120 T C -0.350 174.239 174.700 -0.184 0.000 1.068 120 T CA -0.344 61.656 62.100 -0.166 0.000 1.018 120 T CB 0.749 69.531 68.868 -0.143 0.000 1.009 120 T HN 0.453 nan 8.240 nan 0.000 0.471 121 L N 4.040 125.143 121.223 -0.199 0.000 2.305 121 L HA 0.587 4.927 4.340 -0.000 0.000 0.281 121 L C -0.981 175.811 176.870 -0.130 0.000 1.085 121 L CA -0.418 54.390 54.840 -0.054 0.000 0.813 121 L CB 0.407 42.446 42.059 -0.034 0.000 1.157 121 L HN 0.485 nan 8.230 nan 0.000 0.436 122 F N 5.003 125.005 119.950 0.087 0.000 2.541 122 F HA 0.695 5.221 4.527 -0.000 0.000 0.331 122 F C -2.061 173.804 175.800 0.107 0.000 1.057 122 F CA -1.942 56.109 58.000 0.085 0.000 0.975 122 F CB 1.471 40.508 39.000 0.062 0.000 1.246 122 F HN 0.325 nan 8.300 nan 0.000 0.484 123 P HA 0.343 nan 4.420 nan 0.000 0.307 123 P C -2.908 174.495 177.300 0.173 0.000 1.385 123 P CA -2.342 60.902 63.100 0.240 0.000 1.108 123 P CB 1.652 33.551 31.700 0.332 0.000 1.505 124 P HA -0.039 nan 4.420 nan 0.000 0.259 124 P C 0.307 177.672 177.300 0.110 0.000 1.163 124 P CA 0.712 63.833 63.100 0.034 0.000 0.760 124 P CB -0.122 31.554 31.700 -0.040 0.000 0.762 125 S N 1.810 117.550 115.700 0.066 0.000 2.579 125 S HA 0.072 4.542 4.470 -0.000 0.000 0.275 125 S C 1.505 176.145 174.600 0.068 0.000 1.345 125 S CA -0.248 57.992 58.200 0.066 0.000 1.031 125 S CB 0.177 63.397 63.200 0.034 0.000 0.892 125 S HN 0.467 nan 8.310 nan 0.000 0.529 126 S N 1.483 117.222 115.700 0.065 0.000 2.359 126 S HA -0.174 4.296 4.470 -0.000 0.000 0.222 126 S C 1.193 175.819 174.600 0.043 0.000 1.038 126 S CA 1.358 59.593 58.200 0.058 0.000 1.051 126 S CB -0.810 62.418 63.200 0.047 0.000 0.944 126 S HN 0.962 nan 8.310 nan 0.000 0.433 127 E N 2.112 122.330 120.200 0.031 0.000 2.222 127 E HA 0.186 4.536 4.350 -0.000 0.000 0.312 127 E C 0.268 176.875 176.600 0.012 0.000 1.263 127 E CA 0.177 56.587 56.400 0.018 0.000 1.356 127 E CB 0.177 29.884 29.700 0.011 0.000 1.180 127 E HN 0.814 nan 8.360 nan 0.000 0.494 128 E N 0.895 121.105 120.200 0.017 0.000 2.895 128 E HA 0.001 4.351 4.350 -0.000 0.000 0.254 128 E C 1.068 177.674 176.600 0.010 0.000 1.139 128 E CA -0.070 56.331 56.400 0.002 0.000 1.832 128 E CB -0.543 29.150 29.700 -0.012 0.000 2.683 128 E HN 0.251 nan 8.360 nan 0.000 1.040 129 L N 1.800 123.045 121.223 0.037 0.000 2.450 129 L HA 0.011 4.351 4.340 -0.000 0.000 0.224 129 L C 2.427 179.322 176.870 0.043 0.000 1.149 129 L CA 1.060 55.933 54.840 0.056 0.000 0.816 129 L CB -0.274 41.850 42.059 0.108 0.000 0.932 129 L HN 0.213 nan 8.230 nan 0.000 0.449 130 Q N 0.385 120.204 119.800 0.032 0.000 2.170 130 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 130 Q C 2.074 178.084 176.000 0.017 0.000 0.976 130 Q CA 1.597 57.414 55.803 0.024 0.000 0.858 130 Q CB -0.027 28.722 28.738 0.019 0.000 0.907 130 Q HN 0.530 nan 8.270 nan 0.000 0.433 131 A N -0.792 122.034 122.820 0.012 0.000 2.348 131 A HA 0.198 4.518 4.320 -0.000 0.000 0.224 131 A C 0.397 177.984 177.584 0.006 0.000 1.227 131 A CA 0.432 52.472 52.037 0.005 0.000 0.885 131 A CB -0.164 18.834 19.000 -0.003 0.000 0.933 131 A HN 0.603 nan 8.150 nan 0.000 0.506 132 N N -1.599 117.110 118.700 0.014 0.000 2.862 132 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 132 N C -0.466 175.046 175.510 0.004 0.000 1.116 132 N CA 0.933 53.995 53.050 0.019 0.000 0.727 132 N CB -1.097 37.401 38.487 0.018 0.000 1.083 132 N HN 0.560 nan 8.380 nan 0.000 0.555 133 K N -0.007 120.387 120.400 -0.010 0.000 2.267 133 K HA 0.831 5.151 4.320 -0.000 0.000 0.246 133 K C -1.123 175.432 176.600 -0.075 0.000 0.954 133 K CA -0.297 55.965 56.287 -0.041 0.000 0.824 133 K CB 1.736 34.211 32.500 -0.042 0.000 1.167 133 K HN 0.152 nan 8.250 nan 0.000 0.431 134 A N 1.940 124.672 122.820 -0.147 0.000 2.741 134 A HA 0.283 4.603 4.320 -0.000 0.000 0.298 134 A C -0.813 176.570 177.584 -0.335 0.000 1.153 134 A CA -0.728 51.145 52.037 -0.272 0.000 0.816 134 A CB 0.516 19.262 19.000 -0.423 0.000 1.396 134 A HN 0.565 nan 8.150 nan 0.000 0.407 135 T N 1.578 115.997 114.554 -0.226 0.000 2.913 135 T HA 0.650 5.000 4.350 -0.000 0.000 0.287 135 T C -0.119 174.447 174.700 -0.224 0.000 1.008 135 T CA -0.195 61.791 62.100 -0.191 0.000 1.067 135 T CB 1.045 69.883 68.868 -0.050 0.000 0.996 135 T HN 0.423 nan 8.240 nan 0.000 0.513 136 L N 2.423 123.514 121.223 -0.220 0.000 2.376 136 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 136 L C -0.283 176.696 176.870 0.182 0.000 0.987 136 L CA -1.188 53.592 54.840 -0.100 0.000 0.828 136 L CB 1.863 43.768 42.059 -0.256 0.000 1.249 136 L HN 0.544 nan 8.230 nan 0.000 0.409 137 V N -0.176 119.882 119.914 0.240 0.000 2.370 137 V HA 0.443 4.563 4.120 -0.000 0.000 0.279 137 V C -0.037 176.319 176.094 0.436 0.000 1.029 137 V CA -0.718 61.759 62.300 0.294 0.000 0.870 137 V CB 1.311 33.143 31.823 0.016 0.000 0.984 137 V HN 0.879 nan 8.190 nan 0.000 0.451 138 c N 6.842 125.692 118.600 0.417 0.000 2.347 138 c HA 0.563 5.133 4.570 -0.000 0.000 0.353 138 c C 0.238 174.448 174.090 0.200 0.000 1.273 138 c CA -0.565 55.864 56.329 0.166 0.000 1.861 138 c CB -0.190 42.166 42.510 -0.258 0.000 2.420 138 c HN 1.030 nan 8.230 nan 0.000 0.542 139 L N 6.822 128.212 121.223 0.280 0.000 2.326 139 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 139 L C -0.426 176.493 176.870 0.082 0.000 1.092 139 L CA -0.154 54.821 54.840 0.225 0.000 0.810 139 L CB 0.990 43.296 42.059 0.412 0.000 1.153 139 L HN 0.635 nan 8.230 nan 0.000 0.439 140 I N 3.081 123.688 120.570 0.061 0.000 2.521 140 I HA 0.242 4.412 4.170 -0.000 0.000 0.277 140 I C -0.013 176.168 176.117 0.107 0.000 1.054 140 I CA -0.241 61.040 61.300 -0.031 0.000 1.117 140 I CB 1.336 39.228 38.000 -0.179 0.000 1.217 140 I HN 0.519 nan 8.210 nan 0.000 0.469 141 S N 2.164 117.941 115.700 0.128 0.000 2.786 141 S HA 0.427 4.897 4.470 -0.000 0.000 0.302 141 S C 0.357 175.167 174.600 0.350 0.000 1.080 141 S CA -0.543 57.813 58.200 0.260 0.000 0.925 141 S CB 1.104 64.396 63.200 0.153 0.000 1.325 141 S HN 0.613 nan 8.310 nan 0.000 0.576 142 D N 0.796 121.336 120.400 0.233 0.000 2.739 142 D HA -0.141 4.498 4.640 -0.000 0.000 0.230 142 D C -0.328 176.110 176.300 0.230 0.000 1.167 142 D CA 1.028 55.123 54.000 0.159 0.000 0.640 142 D CB -1.340 39.518 40.800 0.097 0.000 1.045 142 D HN 0.475 nan 8.370 nan 0.000 0.421 143 F N -1.006 118.965 119.950 0.034 0.000 2.457 143 F HA 0.713 5.239 4.527 -0.000 0.000 0.330 143 F C -0.486 175.453 175.800 0.231 0.000 1.069 143 F CA -1.533 56.469 58.000 0.002 0.000 1.009 143 F CB 0.878 39.702 39.000 -0.295 0.000 1.276 143 F HN -0.104 nan 8.300 nan 0.000 0.492 144 Y N 1.851 122.292 120.300 0.236 0.000 2.436 144 Y HA 0.443 4.993 4.550 -0.000 0.000 0.327 144 Y C -2.844 173.268 175.900 0.353 0.000 1.138 144 Y CA -2.174 56.072 58.100 0.243 0.000 1.042 144 Y CB 2.221 40.768 38.460 0.146 0.000 1.302 144 Y HN 0.522 nan 8.280 nan 0.000 0.439 145 P HA 0.222 nan 4.420 nan 0.000 0.307 145 P C 0.143 177.250 177.300 -0.322 0.000 1.306 145 P CA 0.039 62.702 63.100 -0.730 0.000 0.742 145 P CB 0.907 32.285 31.700 -0.537 0.000 1.349 146 G N -1.468 106.911 108.800 -0.701 0.000 3.518 146 G HA2 0.360 4.320 3.960 -0.000 0.000 0.273 146 G HA3 0.360 4.320 3.960 -0.000 0.000 0.273 146 G C 0.364 175.144 174.900 -0.199 0.000 1.199 146 G CA -0.095 44.533 45.100 -0.786 0.000 0.899 146 G HN 0.634 nan 8.290 nan 0.000 0.533 147 A N 0.636 123.451 122.820 -0.009 0.000 2.880 147 A HA 0.680 5.000 4.320 -0.000 0.000 0.328 147 A C -0.422 177.263 177.584 0.167 0.000 1.440 147 A CA -0.345 51.706 52.037 0.023 0.000 1.068 147 A CB 0.562 19.523 19.000 -0.065 0.000 1.163 147 A HN 0.220 nan 8.150 nan 0.000 0.510 148 V N 1.049 121.096 119.914 0.221 0.000 3.096 148 V HA 0.779 4.899 4.120 -0.000 0.000 0.319 148 V C 0.100 176.219 176.094 0.040 0.000 1.103 148 V CA -0.155 62.232 62.300 0.145 0.000 1.016 148 V CB 2.502 34.317 31.823 -0.013 0.000 1.090 148 V HN 0.671 nan 8.190 nan 0.000 0.449 149 T N 1.851 116.398 114.554 -0.011 0.000 3.109 149 T HA 0.415 4.765 4.350 -0.000 0.000 0.311 149 T C -1.571 173.097 174.700 -0.053 0.000 1.011 149 T CA -0.173 61.916 62.100 -0.018 0.000 1.026 149 T CB 1.374 70.236 68.868 -0.010 0.000 1.047 149 T HN 0.597 nan 8.240 nan 0.000 0.448 150 V N 3.729 123.617 119.914 -0.043 0.000 2.444 150 V HA 0.950 5.069 4.120 -0.000 0.000 0.294 150 V C -0.817 175.261 176.094 -0.028 0.000 1.022 150 V CA -0.374 61.875 62.300 -0.086 0.000 0.850 150 V CB 0.940 32.693 31.823 -0.116 0.000 0.992 150 V HN 1.070 nan 8.190 nan 0.000 0.426 151 A N 6.080 128.867 122.820 -0.055 0.000 2.414 151 A HA 0.867 5.187 4.320 -0.000 0.000 0.306 151 A C -1.687 175.913 177.584 0.027 0.000 1.054 151 A CA -0.651 51.413 52.037 0.044 0.000 0.724 151 A CB 1.236 20.260 19.000 0.040 0.000 1.267 151 A HN 0.896 nan 8.150 nan 0.000 0.418 152 W N 1.895 123.200 121.300 0.008 0.000 2.551 152 W HA 0.596 5.256 4.660 -0.000 0.000 0.330 152 W C 0.281 176.812 176.519 0.019 0.000 1.063 152 W CA -0.242 57.120 57.345 0.027 0.000 1.222 152 W CB 1.636 31.120 29.460 0.040 0.000 1.349 152 W HN 0.528 nan 8.180 nan 0.000 0.536 153 K N 1.478 122.062 120.400 0.306 0.000 2.258 153 K HA 0.813 5.133 4.320 -0.000 0.000 0.236 153 K C 0.316 176.972 176.600 0.093 0.000 1.008 153 K CA -0.722 55.649 56.287 0.139 0.000 0.869 153 K CB 1.814 34.351 32.500 0.061 0.000 1.171 153 K HN 0.510 nan 8.250 nan 0.000 0.447 154 A N 1.130 123.880 122.820 -0.117 0.000 2.478 154 A HA 0.030 4.349 4.320 -0.000 0.000 0.210 154 A C -0.271 177.016 177.584 -0.496 0.000 1.728 154 A CA 1.024 52.721 52.037 -0.567 0.000 0.622 154 A CB -0.217 18.489 19.000 -0.491 0.000 1.231 154 A HN 0.859 nan 8.150 nan 0.000 0.497 155 D N -1.957 118.262 120.400 -0.302 0.000 2.478 155 D HA 0.466 5.105 4.640 -0.000 0.000 0.240 155 D C 0.060 176.327 176.300 -0.055 0.000 1.364 155 D CA 0.367 54.291 54.000 -0.127 0.000 0.987 155 D CB 0.318 41.059 40.800 -0.099 0.000 1.328 155 D HN 1.560 nan 8.370 nan 0.000 0.584 156 G N 1.828 110.609 108.800 -0.032 0.000 2.814 156 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.677 156 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.677 156 G C -0.002 174.891 174.900 -0.011 0.000 1.429 156 G CA -0.455 44.638 45.100 -0.012 0.000 0.868 156 G HN 1.078 nan 8.290 nan 0.000 0.553 157 S N 0.944 116.645 115.700 0.001 0.000 4.609 157 S HA -0.025 4.445 4.470 -0.000 0.000 0.546 157 S C -1.564 173.044 174.600 0.013 0.000 1.001 157 S CA 0.858 59.062 58.200 0.008 0.000 1.031 157 S CB -0.180 63.027 63.200 0.012 0.000 1.782 157 S HN 0.896 nan 8.310 nan 0.000 0.374 158 P HA -0.024 nan 4.420 nan 0.000 0.252 158 P C -0.554 176.770 177.300 0.040 0.000 1.136 158 P CA 0.416 63.538 63.100 0.035 0.000 0.778 158 P CB 0.139 31.858 31.700 0.032 0.000 0.722 159 V N 6.006 125.954 119.914 0.056 0.000 2.240 159 V HA 0.158 4.278 4.120 -0.000 0.000 0.265 159 V C 0.453 176.583 176.094 0.061 0.000 1.073 159 V CA -0.125 62.202 62.300 0.045 0.000 0.857 159 V CB 0.459 32.285 31.823 0.005 0.000 1.114 159 V HN 0.376 nan 8.190 nan 0.000 0.469 160 K N 2.828 123.251 120.400 0.037 0.000 2.185 160 K HA 0.940 5.260 4.320 -0.000 0.000 0.240 160 K C -0.115 176.469 176.600 -0.025 0.000 0.983 160 K CA 0.155 56.453 56.287 0.019 0.000 0.873 160 K CB 1.765 34.285 32.500 0.034 0.000 1.118 160 K HN 0.924 nan 8.250 nan 0.000 0.441 161 A N 0.063 122.848 122.820 -0.059 0.000 2.435 161 A HA 0.376 4.696 4.320 -0.000 0.000 0.686 161 A C 0.766 178.261 177.584 -0.149 0.000 0.138 161 A CA 0.442 52.429 52.037 -0.084 0.000 0.024 161 A CB -1.690 17.279 19.000 -0.052 0.000 3.974 161 A HN 1.369 nan 8.150 nan 0.000 0.548 162 G N -0.308 108.375 108.800 -0.194 0.000 2.308 162 G HA2 0.162 4.122 3.960 -0.000 0.000 0.221 162 G HA3 0.162 4.122 3.960 -0.000 0.000 0.221 162 G C 1.520 176.160 174.900 -0.433 0.000 1.032 162 G CA 1.015 45.942 45.100 -0.289 0.000 0.623 162 G HN 2.707 nan 8.290 nan 0.000 0.506 163 V N 0.316 120.012 119.914 -0.364 0.000 2.446 163 V HA 0.727 4.847 4.120 -0.000 0.000 0.276 163 V C -0.238 175.699 176.094 -0.262 0.000 1.030 163 V CA 0.320 62.420 62.300 -0.332 0.000 1.033 163 V CB 1.114 32.860 31.823 -0.127 0.000 0.993 163 V HN 0.390 nan 8.190 nan 0.000 0.477 164 E N 3.871 123.836 120.200 -0.391 0.000 2.260 164 E HA 0.551 4.900 4.350 -0.000 0.000 0.266 164 E C -0.519 176.021 176.600 -0.099 0.000 0.887 164 E CA -0.477 55.750 56.400 -0.289 0.000 0.777 164 E CB 2.231 31.692 29.700 -0.398 0.000 1.205 164 E HN 0.905 nan 8.360 nan 0.000 0.414 165 T N 1.044 115.635 114.554 0.061 0.000 2.922 165 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 165 T C -0.326 174.471 174.700 0.162 0.000 1.005 165 T CA -0.623 61.568 62.100 0.150 0.000 0.982 165 T CB 1.629 70.570 68.868 0.122 0.000 1.158 165 T HN 0.308 nan 8.240 nan 0.000 0.566 166 T N 1.540 116.186 114.554 0.154 0.000 2.906 166 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 166 T C -1.136 173.635 174.700 0.119 0.000 1.075 166 T CA -1.030 61.149 62.100 0.132 0.000 1.005 166 T CB 1.400 70.349 68.868 0.136 0.000 1.136 166 T HN 0.420 nan 8.240 nan 0.000 0.498 167 K N 1.793 122.256 120.400 0.106 0.000 2.339 167 K HA 0.486 4.806 4.320 -0.000 0.000 0.264 167 K C -2.820 173.849 176.600 0.115 0.000 0.986 167 K CA -1.932 54.413 56.287 0.097 0.000 0.866 167 K CB 0.814 33.355 32.500 0.068 0.000 1.103 167 K HN 0.235 nan 8.250 nan 0.000 0.441 168 P HA -0.072 nan 4.420 nan 0.000 0.255 168 P C -0.471 176.981 177.300 0.253 0.000 1.173 168 P CA 0.365 63.590 63.100 0.209 0.000 0.780 168 P CB 0.468 32.265 31.700 0.160 0.000 0.758 169 S N 2.909 118.736 115.700 0.211 0.000 2.592 169 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 169 S C 0.278 174.912 174.600 0.057 0.000 1.326 169 S CA -0.651 57.638 58.200 0.149 0.000 1.024 169 S CB 0.361 63.601 63.200 0.067 0.000 0.921 169 S HN 0.239 nan 8.310 nan 0.000 0.527 170 K N 2.475 122.808 120.400 -0.111 0.000 2.401 170 K HA 0.108 4.428 4.320 -0.000 0.000 0.278 170 K C 0.871 177.314 176.600 -0.261 0.000 1.018 170 K CA -0.003 56.002 56.287 -0.469 0.000 0.981 170 K CB 0.479 32.762 32.500 -0.362 0.000 0.933 170 K HN 0.629 nan 8.250 nan 0.000 0.477 171 Q N 0.209 119.843 119.800 -0.277 0.000 2.897 171 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 171 Q C 0.756 176.672 176.000 -0.140 0.000 1.137 171 Q CA -0.103 55.611 55.803 -0.149 0.000 0.620 171 Q CB 0.089 28.762 28.738 -0.110 0.000 4.785 171 Q HN 0.665 nan 8.270 nan 0.000 0.362 172 S N -0.479 115.161 115.700 -0.100 0.000 2.562 172 S HA 0.135 4.605 4.470 -0.000 0.000 0.246 172 S C -0.233 174.318 174.600 -0.081 0.000 1.056 172 S CA -0.224 57.926 58.200 -0.083 0.000 1.042 172 S CB -0.329 62.844 63.200 -0.045 0.000 0.822 172 S HN 0.524 nan 8.310 nan 0.000 0.465 173 N N 1.435 120.066 118.700 -0.114 0.000 3.166 173 N HA 0.272 5.012 4.740 -0.000 0.000 0.242 173 N C -0.155 175.276 175.510 -0.131 0.000 1.017 173 N CA 0.210 53.198 53.050 -0.102 0.000 1.113 173 N CB -0.292 38.142 38.487 -0.089 0.000 1.629 173 N HN 0.355 nan 8.380 nan 0.000 0.601 174 N N -0.462 118.129 118.700 -0.182 0.000 5.323 174 N HA -0.056 4.683 4.740 -0.000 0.000 0.302 174 N C -1.946 173.468 175.510 -0.160 0.000 0.827 174 N CA 0.076 53.011 53.050 -0.192 0.000 0.671 174 N CB -0.779 37.639 38.487 -0.115 0.000 1.808 174 N HN 0.378 nan 8.380 nan 0.000 0.718 175 K N 0.837 121.059 120.400 -0.297 0.000 2.556 175 K HA 0.386 4.706 4.320 -0.000 0.000 0.274 175 K C -1.087 175.128 176.600 -0.640 0.000 0.966 175 K CA -0.581 55.572 56.287 -0.224 0.000 0.865 175 K CB 1.497 33.946 32.500 -0.084 0.000 1.444 175 K HN 0.025 nan 8.250 nan 0.000 0.433 176 Y N 0.049 120.101 120.300 -0.413 0.000 2.458 176 Y HA 0.602 5.152 4.550 -0.000 0.000 0.322 176 Y C 0.043 175.772 175.900 -0.285 0.000 1.259 176 Y CA -0.538 57.195 58.100 -0.612 0.000 1.302 176 Y CB 1.813 39.524 38.460 -1.250 0.000 1.314 176 Y HN 0.630 nan 8.280 nan 0.000 0.509 177 A N 0.850 123.729 122.820 0.097 0.000 2.442 177 A HA 0.817 5.137 4.320 -0.000 0.000 0.284 177 A C -1.449 176.303 177.584 0.280 0.000 1.058 177 A CA -0.313 51.861 52.037 0.228 0.000 0.738 177 A CB 0.367 19.422 19.000 0.092 0.000 1.242 177 A HN 0.849 nan 8.150 nan 0.000 0.421 178 A N 1.554 124.575 122.820 0.334 0.000 2.401 178 A HA 0.946 5.266 4.320 -0.000 0.000 0.310 178 A C 0.088 177.765 177.584 0.154 0.000 1.075 178 A CA 0.080 52.261 52.037 0.240 0.000 0.746 178 A CB 1.417 20.572 19.000 0.258 0.000 1.277 178 A HN 2.125 nan 8.150 nan 0.000 0.425 179 S N 0.496 116.279 115.700 0.138 0.000 2.648 179 S HA 0.908 5.378 4.470 -0.000 0.000 0.305 179 S C -0.330 174.384 174.600 0.191 0.000 1.094 179 S CA -0.419 57.865 58.200 0.140 0.000 0.983 179 S CB 1.770 65.036 63.200 0.110 0.000 1.101 179 S HN 0.933 nan 8.310 nan 0.000 0.514 180 S N 0.827 116.685 115.700 0.263 0.000 2.569 180 S HA 0.772 5.242 4.470 -0.000 0.000 0.280 180 S C -1.913 173.059 174.600 0.620 0.000 1.111 180 S CA -0.704 57.754 58.200 0.431 0.000 0.887 180 S CB 1.334 64.762 63.200 0.379 0.000 1.095 180 S HN 0.979 nan 8.310 nan 0.000 0.476 181 Y N 0.363 120.850 120.300 0.311 0.000 2.442 181 Y HA 0.751 5.301 4.550 -0.000 0.000 0.330 181 Y C -1.885 173.841 175.900 -0.291 0.000 1.100 181 Y CA -1.094 57.045 58.100 0.064 0.000 1.034 181 Y CB 0.506 38.964 38.460 -0.004 0.000 1.285 181 Y HN 0.598 nan 8.280 nan 0.000 0.440 182 L N 3.758 124.558 121.223 -0.705 0.000 2.317 182 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 182 L C -0.674 175.867 176.870 -0.548 0.000 1.024 182 L CA -0.686 53.590 54.840 -0.939 0.000 0.810 182 L CB 1.827 42.930 42.059 -1.593 0.000 1.240 182 L HN 0.891 nan 8.230 nan 0.000 0.427 183 S N 5.634 121.084 115.700 -0.416 0.000 2.577 183 S HA 0.491 4.961 4.470 -0.000 0.000 0.294 183 S C -0.283 174.162 174.600 -0.257 0.000 1.161 183 S CA -0.634 57.409 58.200 -0.261 0.000 1.143 183 S CB 0.535 63.648 63.200 -0.145 0.000 0.991 183 S HN 0.383 nan 8.310 nan 0.000 0.475 184 L N 2.133 123.162 121.223 -0.323 0.000 2.468 184 L HA 0.641 4.981 4.340 -0.000 0.000 0.254 184 L C 0.838 177.615 176.870 -0.155 0.000 1.171 184 L CA -0.736 53.951 54.840 -0.254 0.000 0.809 184 L CB 0.278 42.090 42.059 -0.412 0.000 1.155 184 L HN 0.512 nan 8.230 nan 0.000 0.473 185 T N -3.491 111.027 114.554 -0.061 0.000 2.812 185 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 185 T C -2.044 172.706 174.700 0.083 0.000 0.990 185 T CA -2.030 60.070 62.100 -0.001 0.000 0.960 185 T CB 1.874 70.751 68.868 0.016 0.000 0.948 185 T HN 0.319 nan 8.240 nan 0.000 0.438 186 P HA -0.211 nan 4.420 nan 0.000 0.217 186 P C 0.557 178.003 177.300 0.244 0.000 1.158 186 P CA 1.493 64.744 63.100 0.252 0.000 0.887 186 P CB -0.057 31.756 31.700 0.189 0.000 0.792 187 E N -0.161 120.125 120.200 0.144 0.000 2.441 187 E HA -0.036 4.314 4.350 -0.000 0.000 0.210 187 E C 1.324 177.993 176.600 0.116 0.000 1.306 187 E CA 0.216 56.680 56.400 0.107 0.000 1.307 187 E CB -0.936 28.803 29.700 0.066 0.000 1.297 187 E HN 0.460 nan 8.360 nan 0.000 0.440 188 Q N -1.078 118.838 119.800 0.192 0.000 1.752 188 Q HA 0.012 4.352 4.340 -0.000 0.000 0.169 188 Q C -0.108 176.169 176.000 0.462 0.000 0.747 188 Q CA -0.221 55.721 55.803 0.231 0.000 0.814 188 Q CB -0.266 28.579 28.738 0.179 0.000 1.218 188 Q HN 0.632 nan 8.270 nan 0.000 0.384 189 W N 1.223 122.625 121.300 0.171 0.000 3.058 189 W HA 0.273 4.933 4.660 -0.000 0.000 0.306 189 W C 0.264 176.903 176.519 0.199 0.000 1.188 189 W CA -0.055 57.419 57.345 0.215 0.000 1.651 189 W CB 0.888 30.397 29.460 0.081 0.000 1.051 189 W HN -0.107 nan 8.180 nan 0.000 0.592 190 K N 0.720 121.234 120.400 0.189 0.000 2.399 190 K HA 0.097 4.417 4.320 -0.000 0.000 0.204 190 K C 0.548 177.151 176.600 0.004 0.000 1.023 190 K CA 0.337 56.624 56.287 0.000 0.000 1.127 190 K CB 0.660 33.148 32.500 -0.021 0.000 0.856 190 K HN 0.011 nan 8.250 nan 0.000 0.514 191 S N -0.002 115.711 115.700 0.021 0.000 2.384 191 S HA 0.427 4.896 4.470 -0.000 0.000 0.227 191 S C -0.599 173.718 174.600 -0.472 0.000 1.257 191 S CA -0.690 57.420 58.200 -0.150 0.000 1.249 191 S CB -0.164 62.951 63.200 -0.141 0.000 1.018 191 S HN 0.310 nan 8.310 nan 0.000 0.478 192 H N -0.912 118.194 119.070 0.059 0.000 2.984 192 H HA 0.414 4.970 4.556 -0.000 0.000 0.298 192 H C 0.198 175.526 175.328 -0.001 0.000 1.378 192 H CA -0.939 55.130 56.048 0.035 0.000 1.241 192 H CB 1.114 30.940 29.762 0.106 0.000 1.894 192 H HN 0.105 nan 8.280 nan 0.000 0.511 193 R N 0.561 121.132 120.500 0.118 0.000 2.221 193 R HA 0.218 4.558 4.340 -0.000 0.000 0.195 193 R C -0.036 176.289 176.300 0.042 0.000 0.956 193 R CA 0.967 57.091 56.100 0.039 0.000 1.064 193 R CB 0.610 30.921 30.300 0.019 0.000 1.049 193 R HN 0.572 nan 8.270 nan 0.000 0.534 194 S N -2.133 113.604 115.700 0.062 0.000 2.752 194 S HA 0.459 4.929 4.470 -0.000 0.000 0.284 194 S C -1.575 173.074 174.600 0.081 0.000 1.189 194 S CA -0.796 57.471 58.200 0.110 0.000 0.835 194 S CB 1.550 64.794 63.200 0.072 0.000 1.192 194 S HN 0.068 nan 8.310 nan 0.000 0.506 195 Y N 0.246 120.654 120.300 0.180 0.000 2.534 195 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 195 Y C -0.320 175.692 175.900 0.187 0.000 1.031 195 Y CA -0.177 58.053 58.100 0.217 0.000 1.022 195 Y CB 2.669 41.349 38.460 0.367 0.000 1.292 195 Y HN 1.058 nan 8.280 nan 0.000 0.459 196 S N 0.468 116.375 115.700 0.345 0.000 2.599 196 S HA 0.667 5.137 4.470 -0.000 0.000 0.294 196 S C -1.481 173.188 174.600 0.115 0.000 1.094 196 S CA -0.873 57.436 58.200 0.182 0.000 0.931 196 S CB 1.893 65.136 63.200 0.072 0.000 1.093 196 S HN 0.737 nan 8.310 nan 0.000 0.488 197 c N 2.010 120.502 118.600 -0.179 0.000 2.407 197 c HA 0.568 5.138 4.570 -0.000 0.000 0.328 197 c C -0.571 173.316 174.090 -0.338 0.000 1.137 197 c CA -0.144 55.837 56.329 -0.579 0.000 1.390 197 c CB -0.054 41.962 42.510 -0.823 0.000 1.989 197 c HN 0.982 nan 8.230 nan 0.000 0.432 198 Q N 4.219 123.845 119.800 -0.291 0.000 2.325 198 Q HA 0.645 4.985 4.340 -0.000 0.000 0.262 198 Q C -1.244 174.644 176.000 -0.187 0.000 0.968 198 Q CA -0.307 55.392 55.803 -0.173 0.000 0.877 198 Q CB 1.506 30.188 28.738 -0.092 0.000 1.253 198 Q HN 0.697 nan 8.270 nan 0.000 0.448 199 V N 4.034 123.848 119.914 -0.168 0.000 2.357 199 V HA 0.354 4.474 4.120 -0.000 0.000 0.284 199 V C -0.193 175.840 176.094 -0.102 0.000 1.018 199 V CA -0.465 61.737 62.300 -0.163 0.000 0.841 199 V CB 1.735 33.428 31.823 -0.216 0.000 0.991 199 V HN 0.808 nan 8.190 nan 0.000 0.437 200 T N 4.825 119.337 114.554 -0.070 0.000 2.867 200 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 200 T C -0.647 174.070 174.700 0.029 0.000 1.000 200 T CA -0.255 61.831 62.100 -0.024 0.000 1.042 200 T CB 0.546 69.401 68.868 -0.022 0.000 0.973 200 T HN 0.768 nan 8.240 nan 0.000 0.465 201 H N 1.911 120.937 119.070 -0.073 0.000 3.099 201 H HA 0.095 4.651 4.556 -0.000 0.000 0.342 201 H C -0.304 175.017 175.328 -0.013 0.000 1.054 201 H CA -0.363 55.654 56.048 -0.052 0.000 1.328 201 H CB 1.103 30.816 29.762 -0.082 0.000 1.876 201 H HN 0.745 nan 8.280 nan 0.000 0.495 202 E N 3.245 123.188 120.200 -0.428 0.000 2.237 202 E HA -0.323 4.026 4.350 -0.000 0.000 0.223 202 E C 1.038 177.563 176.600 -0.124 0.000 1.349 202 E CA 1.359 57.583 56.400 -0.293 0.000 0.715 202 E CB -1.162 28.313 29.700 -0.376 0.000 1.143 202 E HN 1.067 nan 8.360 nan 0.000 0.364 203 G N -0.735 108.021 108.800 -0.073 0.000 2.659 203 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.212 203 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.212 203 G C 0.277 175.172 174.900 -0.010 0.000 1.226 203 G CA 0.018 45.098 45.100 -0.033 0.000 0.739 203 G HN 0.464 nan 8.290 nan 0.000 0.528 204 S N 2.272 117.976 115.700 0.007 0.000 2.670 204 S HA 0.445 4.915 4.470 -0.000 0.000 0.308 204 S C 0.580 175.196 174.600 0.027 0.000 1.232 204 S CA 0.947 59.164 58.200 0.029 0.000 1.126 204 S CB 0.887 64.124 63.200 0.062 0.000 0.897 204 S HN 1.541 nan 8.310 nan 0.000 0.508 205 T N 0.379 114.936 114.554 0.005 0.000 2.945 205 T HA 0.715 5.064 4.350 -0.000 0.000 0.286 205 T C -0.417 174.269 174.700 -0.023 0.000 1.025 205 T CA -0.778 61.315 62.100 -0.012 0.000 1.039 205 T CB 0.977 69.832 68.868 -0.021 0.000 1.068 205 T HN 0.337 nan 8.240 nan 0.000 0.497 206 V N 1.845 121.732 119.914 -0.046 0.000 2.789 206 V HA 0.685 4.804 4.120 -0.000 0.000 0.311 206 V C -0.519 175.529 176.094 -0.076 0.000 1.073 206 V CA -0.873 61.391 62.300 -0.060 0.000 0.921 206 V CB 1.813 33.590 31.823 -0.077 0.000 1.009 206 V HN 1.046 nan 8.190 nan 0.000 0.426 207 E N 2.528 122.688 120.200 -0.067 0.000 2.274 207 E HA 0.533 4.882 4.350 -0.000 0.000 0.269 207 E C -1.457 175.105 176.600 -0.064 0.000 0.891 207 E CA -0.632 55.724 56.400 -0.073 0.000 0.784 207 E CB 2.620 32.291 29.700 -0.048 0.000 1.225 207 E HN 0.692 nan 8.360 nan 0.000 0.412 208 K N 1.123 121.473 120.400 -0.082 0.000 2.350 208 K HA 0.590 4.910 4.320 -0.000 0.000 0.241 208 K C -1.301 175.285 176.600 -0.024 0.000 0.994 208 K CA -0.465 55.786 56.287 -0.060 0.000 0.839 208 K CB 2.052 34.501 32.500 -0.085 0.000 1.244 208 K HN 0.346 nan 8.250 nan 0.000 0.443 209 T N 0.775 115.336 114.554 0.012 0.000 2.886 209 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 209 T C -1.142 173.626 174.700 0.114 0.000 1.012 209 T CA -0.880 61.265 62.100 0.076 0.000 0.982 209 T CB 1.326 70.228 68.868 0.058 0.000 1.018 209 T HN 0.292 nan 8.240 nan 0.000 0.451 210 V N 0.242 120.288 119.914 0.220 0.000 2.495 210 V HA 0.954 5.074 4.120 -0.000 0.000 0.298 210 V C 0.036 176.302 176.094 0.286 0.000 1.031 210 V CA -1.240 61.217 62.300 0.262 0.000 0.871 210 V CB 1.026 33.067 31.823 0.364 0.000 0.988 210 V HN 1.139 nan 8.190 nan 0.000 0.432 211 A N 4.395 127.314 122.820 0.164 0.000 2.325 211 A HA 0.858 5.178 4.320 -0.000 0.000 0.333 211 A C -1.490 176.064 177.584 -0.050 0.000 1.155 211 A CA -1.905 50.174 52.037 0.070 0.000 0.814 211 A CB 1.168 20.185 19.000 0.028 0.000 1.206 211 A HN 0.693 nan 8.150 nan 0.000 0.482 212 P HA -0.106 nan 4.420 nan 0.000 0.219 212 P C 0.453 177.615 177.300 -0.231 0.000 1.144 212 P CA 1.331 64.128 63.100 -0.504 0.000 0.806 212 P CB -0.154 31.215 31.700 -0.551 0.000 0.771 213 T N 1.289 115.774 114.554 -0.115 0.000 4.282 213 T HA 0.098 4.448 4.350 -0.000 0.000 0.231 213 T C 0.217 174.905 174.700 -0.019 0.000 1.004 213 T CA 0.255 62.321 62.100 -0.058 0.000 1.146 213 T CB -0.500 68.348 68.868 -0.033 0.000 1.285 213 T HN -0.002 nan 8.240 nan 0.000 0.971 214 E N 0.564 120.758 120.200 -0.010 0.000 2.288 214 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 214 E C 1.274 177.889 176.600 0.025 0.000 0.885 214 E CA -0.889 55.527 56.400 0.027 0.000 0.767 214 E CB 1.602 31.344 29.700 0.070 0.000 1.220 214 E HN 0.504 nan 8.360 nan 0.000 0.427 215 C N 1.610 120.927 119.300 0.029 0.000 2.359 215 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 215 C C 1.391 176.406 174.990 0.042 0.000 1.192 215 C CA 0.485 59.521 59.018 0.029 0.000 1.759 215 C CB -0.943 26.814 27.740 0.028 0.000 2.038 215 C HN 0.783 nan 8.230 nan 0.000 0.448 216 S N 0.000 115.735 115.700 0.059 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.247 58.200 0.079 0.000 1.107 216 S CB 0.000 63.261 63.200 0.102 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517