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 1mcn_1_B 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 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 1 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 2 S N -0.963 114.745 115.700 0.013 0.000 2.549 2 S HA 0.570 5.040 4.470 -0.000 0.000 0.225 2 S C 0.563 175.190 174.600 0.045 0.000 1.039 2 S CA 0.206 58.428 58.200 0.036 0.000 0.942 2 S CB 0.855 64.077 63.200 0.036 0.000 0.881 2 S HN 0.713 nan 8.310 nan 0.000 0.503 3 A N 1.889 124.724 122.820 0.027 0.000 2.330 3 A HA 0.786 5.106 4.320 -0.000 0.000 0.313 3 A C -0.983 176.609 177.584 0.014 0.000 1.124 3 A CA -0.672 51.383 52.037 0.030 0.000 0.774 3 A CB 0.789 19.804 19.000 0.024 0.000 1.198 3 A HN 0.361 nan 8.150 nan 0.000 0.465 4 L N 2.279 123.514 121.223 0.019 0.000 2.319 4 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 4 L C 0.015 176.885 176.870 0.000 0.000 1.005 4 L CA -0.506 54.330 54.840 -0.006 0.000 0.828 4 L CB 1.806 43.846 42.059 -0.032 0.000 1.227 4 L HN 0.632 nan 8.230 nan 0.000 0.415 5 T N 2.895 117.448 114.554 -0.001 0.000 2.751 5 T HA 0.124 4.473 4.350 -0.000 0.000 0.290 5 T C -0.117 174.589 174.700 0.009 0.000 0.919 5 T CA 0.194 62.298 62.100 0.007 0.000 1.136 5 T CB 0.304 69.178 68.868 0.010 0.000 0.875 5 T HN 0.494 nan 8.240 nan 0.000 0.532 6 Q N 3.878 123.686 119.800 0.013 0.000 2.333 6 Q HA 0.375 4.715 4.340 -0.000 0.000 0.267 6 Q C -2.400 173.617 176.000 0.030 0.000 1.012 6 Q CA -2.461 53.362 55.803 0.034 0.000 0.824 6 Q CB 1.510 30.264 28.738 0.027 0.000 1.290 6 Q HN 0.305 nan 8.270 nan 0.000 0.449 7 P HA -0.122 nan 4.420 nan 0.000 0.272 7 P C -2.241 175.056 177.300 -0.004 0.000 1.225 7 P CA -0.399 62.712 63.100 0.018 0.000 0.800 7 P CB 0.216 31.930 31.700 0.023 0.000 0.894 8 P HA 0.029 nan 4.420 nan 0.000 0.220 8 P C -0.022 177.242 177.300 -0.060 0.000 1.154 8 P CA 0.985 64.068 63.100 -0.027 0.000 0.837 8 P CB 0.543 32.245 31.700 0.002 0.000 0.815 9 S N -0.785 114.857 115.700 -0.098 0.000 2.572 9 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 9 S C -1.689 172.823 174.600 -0.146 0.000 1.150 9 S CA -0.608 57.504 58.200 -0.147 0.000 0.944 9 S CB 1.074 64.141 63.200 -0.223 0.000 1.071 9 S HN 0.181 nan 8.310 nan 0.000 0.479 10 A N 2.934 125.668 122.820 -0.143 0.000 2.335 10 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 10 A C -0.348 177.144 177.584 -0.154 0.000 1.118 10 A CA -0.601 51.355 52.037 -0.136 0.000 0.757 10 A CB 1.567 20.493 19.000 -0.123 0.000 1.188 10 A HN 0.928 nan 8.150 nan 0.000 0.460 11 S N 1.485 117.108 115.700 -0.128 0.000 2.526 11 S HA 0.898 5.368 4.470 -0.000 0.000 0.293 11 S C -0.054 174.500 174.600 -0.076 0.000 1.092 11 S CA 0.233 58.369 58.200 -0.106 0.000 0.980 11 S CB 1.543 64.687 63.200 -0.094 0.000 1.048 11 S HN 1.931 nan 8.310 nan 0.000 0.483 12 G N 1.667 110.430 108.800 -0.061 0.000 2.645 12 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 12 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 12 G C -1.400 173.489 174.900 -0.019 0.000 1.415 12 G CA -0.631 44.443 45.100 -0.043 0.000 0.785 12 G HN 0.850 nan 8.290 nan 0.000 0.483 13 S N -0.832 114.860 115.700 -0.013 0.000 2.704 13 S HA 0.599 5.068 4.470 -0.000 0.000 0.305 13 S C -0.572 174.023 174.600 -0.008 0.000 1.107 13 S CA -0.736 57.464 58.200 0.001 0.000 0.993 13 S CB 1.601 64.806 63.200 0.008 0.000 1.110 13 S HN 0.460 nan 8.310 nan 0.000 0.534 14 L N 2.495 123.718 121.223 -0.000 0.000 2.698 14 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 14 L C 1.409 178.276 176.870 -0.006 0.000 1.154 14 L CA 1.497 56.336 54.840 -0.002 0.000 0.964 14 L CB -0.979 41.084 42.059 0.006 0.000 1.272 14 L HN 1.159 nan 8.230 nan 0.000 0.483 15 G N 1.807 110.599 108.800 -0.014 0.000 2.211 15 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 15 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 15 G C 0.422 175.307 174.900 -0.025 0.000 0.997 15 G CA -0.419 44.672 45.100 -0.016 0.000 0.652 15 G HN 0.482 nan 8.290 nan 0.000 0.500 16 Q N 0.332 120.115 119.800 -0.029 0.000 2.396 16 Q HA 0.600 4.940 4.340 -0.000 0.000 0.221 16 Q C -0.400 175.567 176.000 -0.055 0.000 1.025 16 Q CA 0.222 56.003 55.803 -0.035 0.000 0.946 16 Q CB 1.065 29.785 28.738 -0.030 0.000 1.224 16 Q HN 0.210 nan 8.270 nan 0.000 0.539 17 S N 0.822 116.485 115.700 -0.061 0.000 2.594 17 S HA 0.278 4.748 4.470 -0.000 0.000 0.322 17 S C -0.702 173.841 174.600 -0.095 0.000 1.085 17 S CA -0.547 57.602 58.200 -0.085 0.000 1.116 17 S CB 1.255 64.411 63.200 -0.074 0.000 0.979 17 S HN 0.385 nan 8.310 nan 0.000 0.465 18 V N 4.237 124.074 119.914 -0.128 0.000 2.607 18 V HA 0.567 4.687 4.120 -0.000 0.000 0.289 18 V C -0.222 175.783 176.094 -0.148 0.000 1.053 18 V CA 0.235 62.455 62.300 -0.134 0.000 0.996 18 V CB 1.650 33.376 31.823 -0.162 0.000 0.995 18 V HN 0.898 nan 8.190 nan 0.000 0.476 19 T N 7.730 122.216 114.554 -0.114 0.000 2.841 19 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 19 T C -0.581 174.079 174.700 -0.066 0.000 0.991 19 T CA -0.113 61.925 62.100 -0.103 0.000 0.966 19 T CB 1.053 69.884 68.868 -0.063 0.000 0.962 19 T HN 0.460 nan 8.240 nan 0.000 0.438 20 I N 2.277 122.798 120.570 -0.082 0.000 2.474 20 I HA 0.500 4.670 4.170 -0.000 0.000 0.294 20 I C 0.208 176.479 176.117 0.257 0.000 1.005 20 I CA -0.549 60.782 61.300 0.051 0.000 1.113 20 I CB 1.984 39.993 38.000 0.014 0.000 1.289 20 I HN 0.549 nan 8.210 nan 0.000 0.436 21 S N 3.627 119.529 115.700 0.337 0.000 2.621 21 S HA 0.623 5.093 4.470 -0.000 0.000 0.302 21 S C -0.921 173.870 174.600 0.319 0.000 1.093 21 S CA -0.728 57.665 58.200 0.322 0.000 1.017 21 S CB 2.064 65.359 63.200 0.159 0.000 1.077 21 S HN 0.795 nan 8.310 nan 0.000 0.517 22 c N 2.499 121.208 118.600 0.183 0.000 2.892 22 c HA 0.638 5.208 4.570 -0.000 0.000 0.360 22 c C -0.236 173.858 174.090 0.007 0.000 1.054 22 c CA -0.228 56.095 56.329 -0.010 0.000 1.326 22 c CB -0.688 41.648 42.510 -0.289 0.000 1.806 22 c HN 0.871 nan 8.230 nan 0.000 0.490 23 T N 3.399 117.962 114.554 0.015 0.000 2.936 23 T HA 0.958 5.308 4.350 -0.000 0.000 0.282 23 T C 0.423 175.118 174.700 -0.009 0.000 1.003 23 T CA 0.075 62.181 62.100 0.010 0.000 1.005 23 T CB 1.779 70.659 68.868 0.020 0.000 1.097 23 T HN 1.363 nan 8.240 nan 0.000 0.532 24 G N -0.020 108.772 108.800 -0.013 0.000 2.600 24 G HA2 0.496 4.456 3.960 -0.000 0.000 0.293 24 G HA3 0.496 4.456 3.960 -0.000 0.000 0.293 24 G C -0.786 174.097 174.900 -0.027 0.000 1.408 24 G CA -0.872 44.214 45.100 -0.023 0.000 0.782 24 G HN 0.694 nan 8.290 nan 0.000 0.482 25 T N 1.099 115.632 114.554 -0.035 0.000 2.933 25 T HA 0.298 4.648 4.350 -0.000 0.000 0.263 25 T C 1.869 176.532 174.700 -0.062 0.000 0.925 25 T CA 0.529 62.605 62.100 -0.040 0.000 1.156 25 T CB 0.182 69.030 68.868 -0.034 0.000 0.916 25 T HN 1.252 nan 8.240 nan 0.000 0.601 26 S N 2.778 118.451 115.700 -0.045 0.000 2.654 26 S HA -0.304 4.166 4.470 -0.000 0.000 0.329 26 S C 1.289 175.852 174.600 -0.062 0.000 1.311 26 S CA 1.866 60.041 58.200 -0.040 0.000 1.122 26 S CB -1.415 61.772 63.200 -0.022 0.000 1.159 26 S HN 0.787 nan 8.310 nan 0.000 0.443 27 S N 2.806 118.462 115.700 -0.073 0.000 4.051 27 S HA 0.501 4.971 4.470 -0.000 0.000 0.215 27 S C 0.137 174.630 174.600 -0.180 0.000 1.289 27 S CA 0.260 58.407 58.200 -0.089 0.000 0.907 27 S CB -0.537 62.623 63.200 -0.067 0.000 1.603 27 S HN 0.725 nan 8.310 nan 0.000 0.453 28 D N -0.091 120.172 120.400 -0.228 0.000 5.414 28 D HA -0.071 4.569 4.640 -0.000 0.000 0.338 28 D C -1.087 175.011 176.300 -0.338 0.000 1.917 28 D CA -0.170 53.493 54.000 -0.562 0.000 0.988 28 D CB -0.224 40.265 40.800 -0.517 0.000 1.882 28 D HN 0.168 nan 8.370 nan 0.000 0.671 29 V N 1.027 120.818 119.914 -0.206 0.000 3.155 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.265 29 V C 1.532 177.741 176.094 0.193 0.000 1.657 29 V CA 1.481 63.840 62.300 0.098 0.000 1.578 29 V CB -0.920 30.920 31.823 0.029 0.000 0.836 29 V HN 1.143 nan 8.190 nan 0.000 0.451 30 G N 3.358 112.313 108.800 0.258 0.000 3.638 30 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.196 30 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.196 30 G C 0.735 175.694 174.900 0.099 0.000 1.315 30 G CA -0.157 45.033 45.100 0.151 0.000 0.944 30 G HN 1.724 nan 8.290 nan 0.000 0.434 31 G N -0.004 108.868 108.800 0.120 0.000 3.518 31 G HA2 0.484 4.444 3.960 -0.000 0.000 0.273 31 G HA3 0.484 4.444 3.960 -0.000 0.000 0.273 31 G C -0.338 174.079 174.900 -0.805 0.000 1.199 31 G CA -0.002 44.948 45.100 -0.250 0.000 0.899 31 G HN 0.428 nan 8.290 nan 0.000 0.533 32 Y N -0.097 120.207 120.300 0.005 0.000 2.541 32 Y HA 0.302 4.852 4.550 -0.000 0.000 0.350 32 Y C -0.258 175.674 175.900 0.053 0.000 1.075 32 Y CA -1.253 56.858 58.100 0.019 0.000 1.302 32 Y CB 0.929 39.390 38.460 0.001 0.000 1.094 32 Y HN 0.087 nan 8.280 nan 0.000 0.579 33 N N 1.335 120.097 118.700 0.102 0.000 2.660 33 N HA 0.128 4.868 4.740 -0.000 0.000 0.316 33 N C -0.619 175.016 175.510 0.208 0.000 1.774 33 N CA -0.201 52.923 53.050 0.124 0.000 0.946 33 N CB 0.243 38.769 38.487 0.066 0.000 1.322 33 N HN 0.497 nan 8.380 nan 0.000 0.492 34 Y N -0.185 120.147 120.300 0.053 0.000 2.682 34 Y HA 0.360 4.910 4.550 -0.000 0.000 0.251 34 Y C 0.138 176.049 175.900 0.019 0.000 1.172 34 Y CA -0.598 57.530 58.100 0.046 0.000 1.186 34 Y CB 0.493 39.002 38.460 0.081 0.000 1.216 34 Y HN -0.018 nan 8.280 nan 0.000 0.540 35 V N 1.415 121.369 119.914 0.067 0.000 2.529 35 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 35 V C 0.064 176.094 176.094 -0.105 0.000 1.028 35 V CA 0.560 62.834 62.300 -0.045 0.000 1.074 35 V CB 0.865 32.656 31.823 -0.052 0.000 0.958 35 V HN 0.310 nan 8.190 nan 0.000 0.481 36 S N 6.091 121.690 115.700 -0.169 0.000 2.482 36 S HA 0.623 5.093 4.470 -0.000 0.000 0.303 36 S C -1.269 173.205 174.600 -0.209 0.000 1.091 36 S CA -0.624 57.461 58.200 -0.191 0.000 1.057 36 S CB 0.855 63.874 63.200 -0.301 0.000 1.031 36 S HN 0.699 nan 8.310 nan 0.000 0.485 37 W N 3.909 125.088 121.300 -0.201 0.000 2.391 37 W HA 0.554 5.214 4.660 -0.000 0.000 0.311 37 W C -0.783 175.585 176.519 -0.251 0.000 1.087 37 W CA -0.474 56.819 57.345 -0.087 0.000 1.209 37 W CB 0.693 30.141 29.460 -0.019 0.000 1.273 37 W HN 0.589 nan 8.180 nan 0.000 0.482 38 Y N 1.071 121.538 120.300 0.278 0.000 2.568 38 Y HA 0.514 5.064 4.550 -0.000 0.000 0.327 38 Y C 0.232 176.167 175.900 0.058 0.000 1.163 38 Y CA -1.197 56.996 58.100 0.154 0.000 1.219 38 Y CB 1.401 39.977 38.460 0.193 0.000 1.308 38 Y HN 0.268 nan 8.280 nan 0.000 0.503 39 Q N 1.419 121.301 119.800 0.136 0.000 2.345 39 Q HA 0.451 4.791 4.340 -0.000 0.000 0.275 39 Q C -1.949 174.063 176.000 0.020 0.000 1.063 39 Q CA -0.901 54.878 55.803 -0.040 0.000 0.819 39 Q CB 2.791 31.379 28.738 -0.250 0.000 1.356 39 Q HN 0.851 nan 8.270 nan 0.000 0.418 40 Q N 1.863 121.683 119.800 0.033 0.000 2.426 40 Q HA 0.476 4.816 4.340 -0.000 0.000 0.278 40 Q C -1.364 174.563 176.000 -0.121 0.000 1.007 40 Q CA -0.945 54.822 55.803 -0.060 0.000 0.850 40 Q CB 1.709 30.456 28.738 0.015 0.000 1.427 40 Q HN 0.578 nan 8.270 nan 0.000 0.391 41 H N 0.639 119.794 119.070 0.141 0.000 2.649 41 H HA 0.542 5.098 4.556 -0.000 0.000 0.337 41 H C -0.170 175.209 175.328 0.084 0.000 1.282 41 H CA -0.258 55.861 56.048 0.117 0.000 1.333 41 H CB 1.397 31.216 29.762 0.096 0.000 1.787 41 H HN 0.877 nan 8.280 nan 0.000 0.632 42 A N 0.551 123.504 122.820 0.222 0.000 2.504 42 A HA 0.153 4.473 4.320 -0.000 0.000 0.280 42 A C 1.326 178.972 177.584 0.102 0.000 1.125 42 A CA 0.797 52.908 52.037 0.123 0.000 0.873 42 A CB -1.675 17.380 19.000 0.091 0.000 0.997 42 A HN 0.942 nan 8.150 nan 0.000 0.542 43 G N 2.071 110.919 108.800 0.080 0.000 2.424 43 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.290 43 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.290 43 G C 0.204 175.138 174.900 0.057 0.000 0.912 43 G CA 1.144 46.276 45.100 0.052 0.000 1.142 43 G HN 1.127 nan 8.290 nan 0.000 0.501 44 K N -0.216 120.235 120.400 0.085 0.000 2.761 44 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 44 K C 0.108 176.768 176.600 0.099 0.000 1.053 44 K CA -0.039 56.303 56.287 0.091 0.000 1.035 44 K CB 0.459 33.026 32.500 0.112 0.000 1.267 44 K HN 1.865 nan 8.250 nan 0.000 0.505 45 A N 3.720 126.570 122.820 0.050 0.000 1.574 45 A HA -0.078 4.242 4.320 -0.000 0.000 0.304 45 A C -2.729 174.864 177.584 0.014 0.000 0.927 45 A CA -0.354 51.702 52.037 0.032 0.000 0.514 45 A CB -0.892 18.139 19.000 0.050 0.000 1.812 45 A HN 0.518 nan 8.150 nan 0.000 0.245 46 P HA 0.308 nan 4.420 nan 0.000 0.225 46 P C 0.064 177.396 177.300 0.054 0.000 1.830 46 P CA -0.128 62.962 63.100 -0.017 0.000 1.051 46 P CB 0.540 32.175 31.700 -0.108 0.000 1.929 47 K N 1.153 121.577 120.400 0.040 0.000 2.230 47 K HA 0.240 4.560 4.320 -0.000 0.000 0.253 47 K C -0.404 176.238 176.600 0.071 0.000 1.008 47 K CA -0.327 55.980 56.287 0.035 0.000 0.910 47 K CB 0.513 32.997 32.500 -0.027 0.000 0.994 47 K HN -0.035 nan 8.250 nan 0.000 0.495 48 V N 5.028 124.943 119.914 0.002 0.000 2.370 48 V HA 0.151 4.271 4.120 -0.000 0.000 0.279 48 V C 0.660 176.667 176.094 -0.145 0.000 1.029 48 V CA -0.288 61.930 62.300 -0.136 0.000 0.870 48 V CB 1.178 32.879 31.823 -0.205 0.000 0.984 48 V HN 0.779 nan 8.190 nan 0.000 0.451 49 I N 4.679 125.142 120.570 -0.179 0.000 3.526 49 I HA 0.306 4.476 4.170 -0.000 0.000 0.294 49 I C 0.195 176.236 176.117 -0.126 0.000 1.229 49 I CA 0.975 62.130 61.300 -0.241 0.000 1.408 49 I CB 0.496 38.218 38.000 -0.464 0.000 1.127 49 I HN 0.363 nan 8.210 nan 0.000 0.439 50 I N -0.017 120.526 120.570 -0.046 0.000 2.722 50 I HA 0.281 4.451 4.170 -0.000 0.000 0.295 50 I C -1.302 174.818 176.117 0.005 0.000 1.161 50 I CA -0.723 60.574 61.300 -0.005 0.000 1.032 50 I CB 1.794 39.849 38.000 0.093 0.000 1.244 50 I HN 0.014 nan 8.210 nan 0.000 0.421 51 Y N 1.589 121.828 120.300 -0.102 0.000 2.562 51 Y HA 0.541 5.091 4.550 0.000 0.000 0.345 51 Y C 0.140 175.971 175.900 -0.116 0.000 1.045 51 Y CA -1.350 56.648 58.100 -0.171 0.000 1.028 51 Y CB 1.194 39.522 38.460 -0.220 0.000 1.297 51 Y HN 0.738 nan 8.280 nan 0.000 0.463 52 E N 2.466 122.649 120.200 -0.029 0.000 2.273 52 E HA -0.227 4.123 4.350 -0.000 0.000 0.177 52 E C 0.640 177.195 176.600 -0.075 0.000 1.511 52 E CA 1.001 57.381 56.400 -0.032 0.000 0.675 52 E CB -0.568 29.159 29.700 0.045 0.000 1.094 52 E HN 1.898 nan 8.360 nan 0.000 0.348 53 V N -0.222 119.683 119.914 -0.014 0.000 1.760 53 V HA -0.446 3.674 4.120 -0.000 0.000 0.061 53 V C 0.636 176.748 176.094 0.031 0.000 0.458 53 V CA 3.049 65.374 62.300 0.041 0.000 1.448 53 V CB -2.252 29.603 31.823 0.053 0.000 1.714 53 V HN 0.925 nan 8.190 nan 0.000 0.815 54 N N -2.920 115.744 118.700 -0.059 0.000 1.861 54 N HA 0.068 4.808 4.740 -0.000 0.000 0.237 54 N C -0.013 175.394 175.510 -0.172 0.000 1.457 54 N CA -0.170 52.836 53.050 -0.073 0.000 0.707 54 N CB 0.078 38.537 38.487 -0.047 0.000 1.074 54 N HN 0.552 nan 8.380 nan 0.000 0.595 55 K N 2.038 122.224 120.400 -0.356 0.000 2.264 55 K HA 0.351 4.671 4.320 -0.000 0.000 0.277 55 K C -0.530 175.717 176.600 -0.587 0.000 1.067 55 K CA -0.393 55.545 56.287 -0.581 0.000 0.900 55 K CB 1.414 33.298 32.500 -1.028 0.000 1.124 55 K HN 0.112 nan 8.250 nan 0.000 0.469 56 R N 2.891 123.232 120.500 -0.266 0.000 2.539 56 R HA 0.197 4.537 4.340 -0.000 0.000 0.275 56 R C -2.136 174.167 176.300 0.004 0.000 1.077 56 R CA -1.274 54.759 56.100 -0.112 0.000 1.097 56 R CB -0.062 30.205 30.300 -0.056 0.000 1.018 56 R HN 0.384 nan 8.270 nan 0.000 0.483 57 P HA 0.237 nan 4.420 nan 0.000 0.310 57 P C -0.901 176.427 177.300 0.048 0.000 1.309 57 P CA -0.789 62.406 63.100 0.160 0.000 0.769 57 P CB 0.759 32.539 31.700 0.135 0.000 1.327 58 S N -0.571 115.148 115.700 0.032 0.000 2.523 58 S HA 0.471 4.941 4.470 -0.000 0.000 0.275 58 S C 0.858 175.452 174.600 -0.010 0.000 1.281 58 S CA 0.507 58.712 58.200 0.008 0.000 1.050 58 S CB -0.221 62.984 63.200 0.008 0.000 0.937 58 S HN 0.927 nan 8.310 nan 0.000 0.492 59 G N 1.456 110.247 108.800 -0.015 0.000 2.164 59 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.212 59 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.212 59 G C -0.392 174.479 174.900 -0.047 0.000 1.031 59 G CA -0.283 44.804 45.100 -0.023 0.000 0.730 59 G HN 0.725 nan 8.290 nan 0.000 0.501 60 V N 0.856 120.738 119.914 -0.054 0.000 2.686 60 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 60 V C -2.020 174.046 176.094 -0.048 0.000 1.065 60 V CA -1.475 60.762 62.300 -0.105 0.000 0.894 60 V CB 2.380 34.121 31.823 -0.136 0.000 1.004 60 V HN 0.217 nan 8.190 nan 0.000 0.424 61 P HA 0.262 nan 4.420 nan 0.000 0.278 61 P C 0.178 177.542 177.300 0.108 0.000 1.238 61 P CA -0.326 62.812 63.100 0.064 0.000 0.794 61 P CB 0.542 32.314 31.700 0.119 0.000 0.955 62 D N 2.187 122.634 120.400 0.078 0.000 2.352 62 D HA -0.106 4.534 4.640 -0.000 0.000 0.232 62 D C 1.237 177.586 176.300 0.081 0.000 1.055 62 D CA 0.132 54.172 54.000 0.067 0.000 0.891 62 D CB 0.032 40.851 40.800 0.030 0.000 0.897 62 D HN 0.294 nan 8.370 nan 0.000 0.529 63 R N -0.376 120.205 120.500 0.134 0.000 2.115 63 R HA -0.043 4.297 4.340 -0.000 0.000 0.230 63 R C 0.020 176.345 176.300 0.042 0.000 1.111 63 R CA 0.371 56.529 56.100 0.097 0.000 0.976 63 R CB -0.045 30.339 30.300 0.141 0.000 0.870 63 R HN -0.008 nan 8.270 nan 0.000 0.445 64 F N 0.922 120.848 119.950 -0.039 0.000 2.420 64 F HA 0.204 4.731 4.527 0.000 0.000 0.352 64 F C 0.215 175.959 175.800 -0.093 0.000 1.108 64 F CA -0.092 57.862 58.000 -0.077 0.000 1.162 64 F CB 1.564 40.510 39.000 -0.089 0.000 1.118 64 F HN -0.128 nan 8.300 nan 0.000 0.510 65 S N 1.131 116.816 115.700 -0.025 0.000 2.638 65 S HA 0.923 5.393 4.470 -0.000 0.000 0.302 65 S C -0.153 174.398 174.600 -0.081 0.000 1.096 65 S CA -1.007 57.169 58.200 -0.041 0.000 0.953 65 S CB 2.023 65.191 63.200 -0.053 0.000 1.107 65 S HN 0.840 nan 8.310 nan 0.000 0.503 66 G N -0.099 108.677 108.800 -0.040 0.000 2.638 66 G HA2 0.632 4.592 3.960 -0.000 0.000 0.302 66 G HA3 0.632 4.592 3.960 -0.000 0.000 0.302 66 G C -1.369 173.555 174.900 0.040 0.000 1.365 66 G CA -0.495 44.608 45.100 0.004 0.000 0.987 66 G HN 0.627 nan 8.290 nan 0.000 0.495 67 S N 0.002 115.761 115.700 0.099 0.000 2.537 67 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 67 S C 0.199 174.876 174.600 0.129 0.000 1.142 67 S CA -0.648 57.604 58.200 0.087 0.000 0.870 67 S CB 2.085 65.317 63.200 0.053 0.000 1.112 67 S HN 0.600 nan 8.310 nan 0.000 0.466 68 K N 1.133 121.589 120.400 0.093 0.000 2.511 68 K HA 0.263 4.583 4.320 -0.000 0.000 0.206 68 K C 0.054 176.695 176.600 0.067 0.000 1.333 68 K CA 0.029 56.370 56.287 0.091 0.000 0.957 68 K CB 0.536 33.087 32.500 0.085 0.000 1.172 68 K HN 0.565 nan 8.250 nan 0.000 0.547 69 S N 0.880 116.612 115.700 0.053 0.000 2.885 69 S HA 0.149 4.619 4.470 -0.000 0.000 0.334 69 S C 0.658 175.284 174.600 0.043 0.000 1.224 69 S CA 1.044 59.269 58.200 0.042 0.000 1.080 69 S CB 0.098 63.316 63.200 0.031 0.000 0.801 69 S HN 0.672 nan 8.310 nan 0.000 0.510 70 G N 3.310 112.134 108.800 0.041 0.000 1.649 70 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.099 70 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.099 70 G C 0.012 174.937 174.900 0.040 0.000 1.449 70 G CA 0.105 45.228 45.100 0.038 0.000 1.238 70 G HN 0.630 nan 8.290 nan 0.000 0.398 71 N N 0.324 119.051 118.700 0.045 0.000 3.514 71 N HA 0.094 4.834 4.740 -0.000 0.000 0.141 71 N C -1.192 174.341 175.510 0.040 0.000 1.024 71 N CA 0.829 53.904 53.050 0.042 0.000 2.902 71 N CB 0.183 38.689 38.487 0.033 0.000 1.202 71 N HN 0.545 nan 8.380 nan 0.000 0.789 72 T N 0.431 115.017 114.554 0.054 0.000 2.971 72 T HA 0.563 4.913 4.350 -0.000 0.000 0.304 72 T C -0.560 174.203 174.700 0.105 0.000 1.038 72 T CA -0.313 61.827 62.100 0.067 0.000 1.007 72 T CB 2.011 70.921 68.868 0.069 0.000 1.055 72 T HN 0.255 nan 8.240 nan 0.000 0.451 73 A N 2.248 125.141 122.820 0.121 0.000 2.363 73 A HA 0.712 5.032 4.320 -0.000 0.000 0.270 73 A C 0.262 178.110 177.584 0.441 0.000 1.121 73 A CA -0.310 51.874 52.037 0.246 0.000 0.800 73 A CB 0.446 19.495 19.000 0.082 0.000 1.052 73 A HN 0.632 nan 8.150 nan 0.000 0.493 74 S N 1.541 117.504 115.700 0.438 0.000 2.647 74 S HA 0.524 4.994 4.470 -0.000 0.000 0.300 74 S C -0.974 173.665 174.600 0.064 0.000 1.129 74 S CA -0.479 57.895 58.200 0.290 0.000 1.029 74 S CB 0.739 64.013 63.200 0.123 0.000 1.007 74 S HN 0.715 nan 8.310 nan 0.000 0.484 75 L N 4.653 125.642 121.223 -0.390 0.000 2.272 75 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 75 L C -0.835 175.763 176.870 -0.454 0.000 1.032 75 L CA -0.137 54.189 54.840 -0.856 0.000 0.810 75 L CB 1.326 42.138 42.059 -2.079 0.000 1.205 75 L HN 0.545 nan 8.230 nan 0.000 0.422 76 T N 4.425 118.785 114.554 -0.322 0.000 2.809 76 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 76 T C -0.224 174.279 174.700 -0.328 0.000 1.015 76 T CA -0.315 61.634 62.100 -0.252 0.000 0.954 76 T CB 1.283 70.060 68.868 -0.152 0.000 0.950 76 T HN 0.322 nan 8.240 nan 0.000 0.450 77 V N 4.408 124.087 119.914 -0.391 0.000 2.387 77 V HA 0.224 4.344 4.120 -0.000 0.000 0.260 77 V C 0.450 176.387 176.094 -0.262 0.000 1.054 77 V CA -0.539 61.470 62.300 -0.485 0.000 0.967 77 V CB 0.137 31.616 31.823 -0.574 0.000 1.036 77 V HN 0.941 nan 8.190 nan 0.000 0.481 78 S N 3.559 119.137 115.700 -0.203 0.000 2.410 78 S HA 0.646 5.116 4.470 -0.000 0.000 0.304 78 S C 0.819 175.368 174.600 -0.085 0.000 1.095 78 S CA 0.016 58.147 58.200 -0.116 0.000 1.089 78 S CB 1.132 64.282 63.200 -0.083 0.000 0.968 78 S HN 1.555 nan 8.310 nan 0.000 0.480 79 G N 2.609 111.367 108.800 -0.070 0.000 2.638 79 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.269 79 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.269 79 G C -0.310 174.565 174.900 -0.041 0.000 1.141 79 G CA -0.935 44.139 45.100 -0.043 0.000 1.081 79 G HN 0.708 nan 8.290 nan 0.000 0.527 80 L N 0.834 122.025 121.223 -0.054 0.000 2.737 80 L HA 0.064 4.404 4.340 -0.000 0.000 0.275 80 L C 0.992 177.855 176.870 -0.012 0.000 1.179 80 L CA 0.654 55.465 54.840 -0.049 0.000 0.970 80 L CB 0.357 42.382 42.059 -0.057 0.000 1.268 80 L HN 0.433 nan 8.230 nan 0.000 0.485 81 Q N 2.628 122.435 119.800 0.011 0.000 2.222 81 Q HA 0.298 4.638 4.340 -0.000 0.000 0.252 81 Q C 0.953 176.979 176.000 0.044 0.000 0.926 81 Q CA 0.258 56.083 55.803 0.037 0.000 0.899 81 Q CB 1.740 30.518 28.738 0.066 0.000 1.250 81 Q HN 0.772 nan 8.270 nan 0.000 0.441 82 A N 2.261 125.102 122.820 0.035 0.000 1.881 82 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 82 A C 1.511 179.119 177.584 0.040 0.000 1.215 82 A CA 1.820 53.875 52.037 0.030 0.000 0.648 82 A CB -0.306 18.706 19.000 0.020 0.000 0.832 82 A HN 0.778 nan 8.150 nan 0.000 0.455 83 E N -0.194 120.034 120.200 0.046 0.000 2.526 83 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 83 E C 0.229 176.929 176.600 0.168 0.000 1.091 83 E CA 0.501 56.917 56.400 0.026 0.000 0.880 83 E CB -0.201 29.503 29.700 0.006 0.000 0.873 83 E HN 0.538 nan 8.360 nan 0.000 0.527 84 D N 0.281 120.799 120.400 0.197 0.000 2.348 84 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 84 D C 0.332 176.771 176.300 0.232 0.000 0.998 84 D CA 0.199 54.381 54.000 0.302 0.000 0.873 84 D CB 0.003 40.916 40.800 0.188 0.000 0.925 84 D HN 0.177 nan 8.370 nan 0.000 0.524 85 E N 0.488 120.785 120.200 0.161 0.000 2.480 85 E HA 0.296 4.646 4.350 -0.000 0.000 0.258 85 E C -0.535 176.230 176.600 0.274 0.000 0.984 85 E CA -0.121 56.344 56.400 0.109 0.000 0.930 85 E CB 0.328 30.073 29.700 0.076 0.000 0.936 85 E HN 0.147 nan 8.360 nan 0.000 0.466 86 A N 4.332 127.223 122.820 0.117 0.000 2.490 86 A HA 0.228 4.548 4.320 -0.000 0.000 0.292 86 A C -1.625 176.037 177.584 0.131 0.000 1.047 86 A CA -0.815 51.336 52.037 0.191 0.000 0.632 86 A CB 1.280 20.417 19.000 0.230 0.000 1.323 86 A HN 0.611 nan 8.150 nan 0.000 0.448 87 D N 0.937 121.499 120.400 0.271 0.000 2.412 87 D HA 0.467 5.107 4.640 -0.000 0.000 0.224 87 D C -1.169 175.504 176.300 0.621 0.000 1.093 87 D CA 0.087 54.259 54.000 0.287 0.000 0.850 87 D CB 0.307 41.231 40.800 0.208 0.000 1.046 87 D HN 0.301 nan 8.370 nan 0.000 0.507 88 Y N 2.510 122.945 120.300 0.224 0.000 2.346 88 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 88 Y C -0.113 176.051 175.900 0.440 0.000 1.178 88 Y CA -0.236 58.106 58.100 0.404 0.000 1.331 88 Y CB 0.437 39.097 38.460 0.334 0.000 1.253 88 Y HN 0.270 nan 8.280 nan 0.000 0.529 89 Y N 0.682 121.299 120.300 0.528 0.000 2.524 89 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 89 Y C 0.065 176.151 175.900 0.310 0.000 1.005 89 Y CA -1.829 56.518 58.100 0.412 0.000 1.025 89 Y CB 1.143 39.862 38.460 0.431 0.000 1.275 89 Y HN 0.700 nan 8.280 nan 0.000 0.460 90 c N 0.023 118.645 118.600 0.037 0.000 2.407 90 c HA 1.008 5.578 4.570 -0.000 0.000 0.366 90 c C 0.084 174.073 174.090 -0.169 0.000 1.213 90 c CA -0.704 55.383 56.329 -0.404 0.000 2.011 90 c CB 1.014 42.855 42.510 -1.114 0.000 2.306 90 c HN 0.992 nan 8.230 nan 0.000 0.527 91 S N -0.099 115.467 115.700 -0.225 0.000 2.615 91 S HA 0.854 5.324 4.470 -0.000 0.000 0.269 91 S C -1.242 173.278 174.600 -0.134 0.000 1.161 91 S CA -0.420 57.626 58.200 -0.256 0.000 0.817 91 S CB 1.205 64.051 63.200 -0.590 0.000 1.131 91 S HN 1.356 nan 8.310 nan 0.000 0.467 92 S N 0.905 116.566 115.700 -0.066 0.000 2.566 92 S HA 0.470 4.940 4.470 -0.000 0.000 0.273 92 S C -1.828 172.806 174.600 0.056 0.000 1.157 92 S CA -0.731 57.472 58.200 0.006 0.000 0.938 92 S CB 1.027 64.231 63.200 0.007 0.000 1.087 92 S HN 0.895 nan 8.310 nan 0.000 0.474 93 Y N 2.886 123.184 120.300 -0.003 0.000 2.404 93 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 93 Y C 0.670 176.598 175.900 0.047 0.000 0.995 93 Y CA -0.058 58.032 58.100 -0.016 0.000 1.201 93 Y CB 0.435 38.929 38.460 0.057 0.000 1.151 93 Y HN 0.915 nan 8.280 nan 0.000 0.517 94 E N 4.003 123.929 120.200 -0.456 0.000 3.280 94 E HA 0.394 4.744 4.350 -0.000 0.000 0.487 94 E C 0.502 176.582 176.600 -0.866 0.000 0.261 94 E CA 0.002 56.124 56.400 -0.464 0.000 2.810 94 E CB -0.025 29.538 29.700 -0.229 0.000 2.284 94 E HN 0.837 nan 8.360 nan 0.000 0.409 95 G N -0.646 107.876 108.800 -0.464 0.000 2.616 95 G HA2 0.080 4.040 3.960 -0.000 0.000 0.268 95 G HA3 0.080 4.040 3.960 -0.000 0.000 0.268 95 G C 0.485 175.271 174.900 -0.191 0.000 1.213 95 G CA 0.149 45.052 45.100 -0.328 0.000 0.926 95 G HN 0.402 nan 8.290 nan 0.000 0.523 96 S N 0.001 115.772 115.700 0.119 0.000 2.440 96 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 96 S C 1.175 175.943 174.600 0.279 0.000 1.010 96 S CA 1.555 59.974 58.200 0.365 0.000 0.972 96 S CB -0.088 63.243 63.200 0.218 0.000 0.774 96 S HN 0.796 nan 8.310 nan 0.000 0.501 97 D N 0.409 120.906 120.400 0.162 0.000 2.891 97 D HA 0.147 4.787 4.640 -0.000 0.000 0.312 97 D C -0.978 175.404 176.300 0.136 0.000 1.354 97 D CA -0.584 53.507 54.000 0.153 0.000 0.838 97 D CB -1.004 39.858 40.800 0.105 0.000 1.117 97 D HN 0.191 nan 8.370 nan 0.000 0.473 98 N N 0.463 119.257 118.700 0.156 0.000 2.571 98 N HA 0.252 4.992 4.740 -0.000 0.000 0.286 98 N C -1.940 173.703 175.510 0.223 0.000 1.138 98 N CA -0.601 52.522 53.050 0.122 0.000 0.859 98 N CB 1.205 39.691 38.487 -0.001 0.000 1.414 98 N HN 0.007 nan 8.380 nan 0.000 0.529 99 F N 3.085 123.108 119.950 0.121 0.000 2.691 99 F HA 0.417 4.944 4.527 -0.000 0.000 0.371 99 F C -1.014 174.852 175.800 0.110 0.000 1.159 99 F CA -1.374 56.719 58.000 0.156 0.000 1.174 99 F CB 0.714 39.831 39.000 0.195 0.000 1.419 99 F HN 0.195 nan 8.300 nan 0.000 0.514 100 V N 6.668 126.773 119.914 0.319 0.000 2.407 100 V HA 0.461 4.581 4.120 -0.000 0.000 0.278 100 V C -0.810 175.358 176.094 0.123 0.000 1.037 100 V CA -0.173 62.252 62.300 0.208 0.000 0.900 100 V CB 0.709 32.595 31.823 0.104 0.000 0.983 100 V HN 0.443 nan 8.190 nan 0.000 0.459 101 F N 4.535 124.557 119.950 0.119 0.000 2.371 101 F HA 0.693 5.220 4.527 -0.000 0.000 0.329 101 F C 1.210 177.056 175.800 0.077 0.000 1.107 101 F CA 0.729 58.789 58.000 0.100 0.000 1.137 101 F CB 1.400 40.431 39.000 0.051 0.000 1.214 101 F HN 0.673 nan 8.300 nan 0.000 0.536 102 G N 0.461 109.400 108.800 0.231 0.000 2.507 102 G HA2 0.329 4.288 3.960 -0.000 0.000 0.271 102 G HA3 0.329 4.288 3.960 -0.000 0.000 0.271 102 G C 0.533 175.518 174.900 0.142 0.000 1.189 102 G CA -0.489 44.676 45.100 0.109 0.000 0.859 102 G HN 0.682 nan 8.290 nan 0.000 0.542 103 T N -0.104 114.476 114.554 0.044 0.000 2.962 103 T HA 0.267 4.617 4.350 -0.000 0.000 0.270 103 T C 1.337 175.958 174.700 -0.132 0.000 1.088 103 T CA 1.079 63.178 62.100 -0.000 0.000 1.127 103 T CB -0.490 68.378 68.868 -0.000 0.000 0.883 103 T HN 1.948 nan 8.240 nan 0.000 0.493 104 G N 1.456 110.156 108.800 -0.167 0.000 3.307 104 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 104 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 104 G C -0.387 174.368 174.900 -0.241 0.000 0.983 104 G CA -0.708 44.147 45.100 -0.409 0.000 0.804 104 G HN 0.303 nan 8.290 nan 0.000 0.531 105 T N 3.287 117.812 114.554 -0.050 0.000 2.728 105 T HA 0.408 4.758 4.350 -0.000 0.000 0.296 105 T C 0.773 175.447 174.700 -0.044 0.000 0.940 105 T CA -0.274 61.819 62.100 -0.012 0.000 1.013 105 T CB 1.276 70.193 68.868 0.081 0.000 0.912 105 T HN 0.723 nan 8.240 nan 0.000 0.484 106 K N 3.296 123.643 120.400 -0.088 0.000 2.416 106 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 106 K C -0.763 175.741 176.600 -0.160 0.000 1.037 106 K CA -0.277 55.948 56.287 -0.103 0.000 0.995 106 K CB 0.317 32.753 32.500 -0.107 0.000 0.938 106 K HN 0.317 nan 8.250 nan 0.000 0.475 107 V N 4.824 124.604 119.914 -0.224 0.000 2.370 107 V HA 0.214 4.334 4.120 -0.000 0.000 0.283 107 V C -0.237 175.747 176.094 -0.183 0.000 1.023 107 V CA -0.649 61.489 62.300 -0.269 0.000 0.857 107 V CB 1.586 33.117 31.823 -0.487 0.000 0.985 107 V HN 0.893 nan 8.190 nan 0.000 0.443 108 T N 3.836 118.292 114.554 -0.163 0.000 2.925 108 T HA 0.513 4.862 4.350 -0.000 0.000 0.285 108 T C -0.164 174.487 174.700 -0.082 0.000 1.021 108 T CA -0.459 61.566 62.100 -0.125 0.000 1.042 108 T CB 1.878 70.627 68.868 -0.198 0.000 1.037 108 T HN 0.672 nan 8.240 nan 0.000 0.481 109 V N 1.995 121.891 119.914 -0.030 0.000 2.294 109 V HA 0.504 4.624 4.120 -0.000 0.000 0.272 109 V C 0.066 176.199 176.094 0.064 0.000 1.027 109 V CA -1.356 60.948 62.300 0.006 0.000 0.823 109 V CB -0.436 31.394 31.823 0.012 0.000 1.030 109 V HN 0.788 nan 8.190 nan 0.000 0.457 110 L N 3.951 125.222 121.223 0.081 0.000 2.852 110 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 110 L C 1.183 178.184 176.870 0.217 0.000 1.110 110 L CA 1.380 56.348 54.840 0.214 0.000 1.030 110 L CB -0.873 41.286 42.059 0.168 0.000 1.405 110 L HN 0.645 nan 8.230 nan 0.000 0.464 111 G N 2.607 111.609 108.800 0.337 0.000 3.088 111 G HA2 0.308 4.268 3.960 -0.000 0.000 0.217 111 G HA3 0.308 4.268 3.960 -0.000 0.000 0.217 111 G C 0.436 175.332 174.900 -0.006 0.000 1.159 111 G CA -0.067 45.137 45.100 0.173 0.000 0.760 111 G HN 0.701 nan 8.290 nan 0.000 0.550 112 Q N -0.884 118.857 119.800 -0.099 0.000 2.693 112 Q HA 0.380 4.720 4.340 -0.000 0.000 0.306 112 Q C -2.840 173.100 176.000 -0.100 0.000 0.969 112 Q CA -1.814 53.815 55.803 -0.291 0.000 0.757 112 Q CB 1.904 30.206 28.738 -0.727 0.000 1.494 112 Q HN -0.090 nan 8.270 nan 0.000 0.459 113 P HA 0.059 nan 4.420 nan 0.000 0.271 113 P C -1.009 176.318 177.300 0.044 0.000 1.216 113 P CA -0.146 62.950 63.100 -0.007 0.000 0.776 113 P CB 0.522 32.210 31.700 -0.019 0.000 0.881 114 K N 1.365 121.856 120.400 0.151 0.000 2.355 114 K HA 0.424 4.744 4.320 -0.000 0.000 0.270 114 K C -0.081 176.647 176.600 0.213 0.000 1.003 114 K CA -0.013 56.433 56.287 0.265 0.000 0.957 114 K CB 0.595 33.226 32.500 0.219 0.000 0.939 114 K HN 0.534 nan 8.250 nan 0.000 0.482 115 A N 3.775 126.770 122.820 0.292 0.000 2.363 115 A HA 0.257 4.577 4.320 -0.000 0.000 0.296 115 A C -0.432 177.228 177.584 0.128 0.000 1.237 115 A CA -0.737 51.413 52.037 0.190 0.000 0.773 115 A CB 0.199 19.310 19.000 0.186 0.000 1.153 115 A HN 0.840 nan 8.150 nan 0.000 0.473 116 N N 3.333 122.090 118.700 0.095 0.000 2.518 116 N HA 0.370 5.110 4.740 -0.000 0.000 0.266 116 N C -2.270 173.198 175.510 -0.070 0.000 1.196 116 N CA -1.063 51.991 53.050 0.006 0.000 0.947 116 N CB 1.065 39.609 38.487 0.094 0.000 1.098 116 N HN 0.449 nan 8.380 nan 0.000 0.450 117 P HA 0.066 nan 4.420 nan 0.000 0.272 117 P C -1.028 176.192 177.300 -0.135 0.000 1.230 117 P CA -0.163 62.793 63.100 -0.240 0.000 0.788 117 P CB 0.644 32.008 31.700 -0.561 0.000 0.949 118 T N 1.027 115.516 114.554 -0.108 0.000 2.770 118 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 118 T C 0.016 174.670 174.700 -0.076 0.000 0.997 118 T CA -0.447 61.617 62.100 -0.060 0.000 0.949 118 T CB 0.281 69.143 68.868 -0.011 0.000 0.941 118 T HN 0.079 nan 8.240 nan 0.000 0.457 119 V N 3.956 123.823 119.914 -0.078 0.000 2.461 119 V HA 0.592 4.712 4.120 -0.000 0.000 0.275 119 V C 0.772 176.858 176.094 -0.013 0.000 1.047 119 V CA -0.647 61.608 62.300 -0.076 0.000 0.955 119 V CB 0.989 32.749 31.823 -0.104 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.471 120 T N 5.168 119.750 114.554 0.047 0.000 2.930 120 T HA 0.533 4.883 4.350 -0.000 0.000 0.313 120 T C -1.107 173.748 174.700 0.259 0.000 1.019 120 T CA -0.543 61.635 62.100 0.130 0.000 1.004 120 T CB 0.935 69.908 68.868 0.175 0.000 0.987 120 T HN 0.449 nan 8.240 nan 0.000 0.456 121 L N 5.667 126.992 121.223 0.170 0.000 2.275 121 L HA 0.739 5.079 4.340 -0.000 0.000 0.288 121 L C -1.465 175.606 176.870 0.334 0.000 1.046 121 L CA -0.581 54.405 54.840 0.244 0.000 0.805 121 L CB 0.060 42.170 42.059 0.086 0.000 1.193 121 L HN 0.585 nan 8.230 nan 0.000 0.426 122 F N 6.282 126.269 119.950 0.062 0.000 2.422 122 F HA 0.655 5.182 4.527 0.000 0.000 0.333 122 F C -1.902 173.913 175.800 0.025 0.000 1.095 122 F CA -2.662 55.361 58.000 0.039 0.000 1.038 122 F CB 0.603 39.613 39.000 0.016 0.000 1.156 122 F HN 0.431 nan 8.300 nan 0.000 0.483 123 P HA 0.277 nan 4.420 nan 0.000 0.278 123 P C -2.782 174.424 177.300 -0.157 0.000 1.266 123 P CA -1.993 61.096 63.100 -0.020 0.000 0.807 123 P CB 0.295 32.066 31.700 0.117 0.000 1.094 124 P HA 0.043 nan 4.420 nan 0.000 0.263 124 P C 0.406 177.593 177.300 -0.189 0.000 1.195 124 P CA 0.450 63.281 63.100 -0.448 0.000 0.762 124 P CB 0.040 31.236 31.700 -0.840 0.000 0.799 125 S N 2.474 118.110 115.700 -0.106 0.000 2.568 125 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 125 S C 1.553 176.138 174.600 -0.025 0.000 1.338 125 S CA -0.130 58.049 58.200 -0.034 0.000 1.045 125 S CB 0.040 63.228 63.200 -0.021 0.000 0.873 125 S HN 0.388 nan 8.310 nan 0.000 0.516 126 S N 3.350 119.057 115.700 0.010 0.000 2.380 126 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 126 S C 1.796 176.402 174.600 0.010 0.000 1.050 126 S CA 1.635 59.849 58.200 0.025 0.000 1.100 126 S CB -0.559 62.658 63.200 0.028 0.000 0.984 126 S HN 0.825 nan 8.310 nan 0.000 0.434 127 E N 0.660 120.860 120.200 -0.001 0.000 2.077 127 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 127 E C 2.200 178.786 176.600 -0.023 0.000 0.989 127 E CA 1.120 57.515 56.400 -0.008 0.000 0.800 127 E CB -0.168 29.526 29.700 -0.010 0.000 0.746 127 E HN 0.608 nan 8.360 nan 0.000 0.452 128 E N 0.623 120.797 120.200 -0.043 0.000 2.085 128 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 128 E C 2.257 178.824 176.600 -0.054 0.000 0.994 128 E CA 0.887 57.247 56.400 -0.066 0.000 0.801 128 E CB -0.162 29.473 29.700 -0.108 0.000 0.743 128 E HN 0.208 nan 8.360 nan 0.000 0.453 129 L N 0.849 122.047 121.223 -0.042 0.000 2.079 129 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 129 L C 2.475 179.351 176.870 0.011 0.000 1.081 129 L CA 1.300 56.139 54.840 -0.002 0.000 0.752 129 L CB -0.349 41.734 42.059 0.040 0.000 0.896 129 L HN 0.146 nan 8.230 nan 0.000 0.433 130 Q N -0.696 119.107 119.800 0.005 0.000 2.364 130 Q HA -0.111 4.229 4.340 -0.000 0.000 0.207 130 Q C 2.090 178.089 176.000 -0.002 0.000 0.970 130 Q CA 1.102 56.909 55.803 0.007 0.000 0.888 130 Q CB -0.035 28.707 28.738 0.006 0.000 0.951 130 Q HN 0.579 nan 8.270 nan 0.000 0.469 131 A N 0.155 122.967 122.820 -0.013 0.000 2.220 131 A HA 0.041 4.361 4.320 -0.000 0.000 0.211 131 A C 0.626 178.200 177.584 -0.018 0.000 1.176 131 A CA 0.437 52.462 52.037 -0.020 0.000 0.834 131 A CB 0.276 19.256 19.000 -0.033 0.000 0.868 131 A HN 0.440 nan 8.150 nan 0.000 0.488 132 N N -1.540 117.153 118.700 -0.012 0.000 2.999 132 N HA -0.118 4.622 4.740 -0.000 0.000 0.242 132 N C -0.730 174.767 175.510 -0.021 0.000 1.016 132 N CA 1.091 54.139 53.050 -0.003 0.000 0.894 132 N CB -1.340 37.148 38.487 0.001 0.000 1.113 132 N HN 0.644 nan 8.380 nan 0.000 0.555 133 K N 0.168 120.539 120.400 -0.047 0.000 2.123 133 K HA 0.781 5.101 4.320 -0.000 0.000 0.259 133 K C -0.515 176.011 176.600 -0.124 0.000 0.960 133 K CA -0.364 55.873 56.287 -0.083 0.000 0.872 133 K CB 1.875 34.314 32.500 -0.101 0.000 1.079 133 K HN 0.151 nan 8.250 nan 0.000 0.440 134 A N 2.007 124.732 122.820 -0.158 0.000 2.545 134 A HA 0.332 4.652 4.320 -0.000 0.000 0.300 134 A C -0.848 176.550 177.584 -0.309 0.000 1.252 134 A CA -0.626 51.252 52.037 -0.264 0.000 0.753 134 A CB 0.706 19.580 19.000 -0.211 0.000 1.144 134 A HN 0.543 nan 8.150 nan 0.000 0.457 135 T N 3.751 118.106 114.554 -0.331 0.000 2.788 135 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 135 T C -0.206 174.303 174.700 -0.319 0.000 1.009 135 T CA -0.162 61.746 62.100 -0.320 0.000 0.949 135 T CB 0.188 68.876 68.868 -0.301 0.000 0.946 135 T HN 0.680 nan 8.240 nan 0.000 0.453 136 L N 1.832 122.858 121.223 -0.328 0.000 2.313 136 L HA 0.940 5.280 4.340 -0.000 0.000 0.283 136 L C -0.546 176.347 176.870 0.039 0.000 1.013 136 L CA -1.004 53.740 54.840 -0.160 0.000 0.816 136 L CB 1.142 43.093 42.059 -0.179 0.000 1.236 136 L HN 0.219 nan 8.230 nan 0.000 0.419 137 V N 3.283 123.302 119.914 0.177 0.000 2.547 137 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 137 V C -0.449 175.853 176.094 0.346 0.000 1.040 137 V CA -0.365 62.073 62.300 0.229 0.000 0.913 137 V CB 1.828 33.622 31.823 -0.048 0.000 0.992 137 V HN 1.010 nan 8.190 nan 0.000 0.449 138 c N 7.157 125.975 118.600 0.364 0.000 2.293 138 c HA 0.654 5.223 4.570 -0.000 0.000 0.323 138 c C -0.386 173.742 174.090 0.062 0.000 1.240 138 c CA -0.855 55.555 56.329 0.135 0.000 1.497 138 c CB 0.035 42.488 42.510 -0.096 0.000 2.171 138 c HN 0.797 nan 8.230 nan 0.000 0.465 139 L N 7.439 128.687 121.223 0.042 0.000 2.289 139 L HA 0.740 5.080 4.340 -0.000 0.000 0.285 139 L C -0.406 176.456 176.870 -0.013 0.000 1.049 139 L CA 0.100 54.945 54.840 0.008 0.000 0.804 139 L CB 1.131 43.198 42.059 0.012 0.000 1.195 139 L HN 0.726 nan 8.230 nan 0.000 0.428 140 I N 4.792 125.336 120.570 -0.044 0.000 2.466 140 I HA 0.748 4.918 4.170 -0.000 0.000 0.289 140 I C -0.817 175.246 176.117 -0.089 0.000 1.026 140 I CA 0.229 61.430 61.300 -0.165 0.000 1.078 140 I CB 1.617 39.422 38.000 -0.326 0.000 1.249 140 I HN 0.813 nan 8.210 nan 0.000 0.429 141 S N 2.577 118.237 115.700 -0.067 0.000 2.651 141 S HA 0.569 5.039 4.470 -0.000 0.000 0.279 141 S C -0.454 174.261 174.600 0.192 0.000 1.148 141 S CA -0.518 57.764 58.200 0.136 0.000 0.837 141 S CB 1.560 64.827 63.200 0.113 0.000 1.138 141 S HN 0.787 nan 8.310 nan 0.000 0.478 142 D N 0.107 120.677 120.400 0.282 0.000 2.689 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.237 142 D C -0.473 176.002 176.300 0.293 0.000 1.148 142 D CA 1.653 55.782 54.000 0.215 0.000 0.656 142 D CB -1.577 39.286 40.800 0.106 0.000 1.050 142 D HN 0.566 nan 8.370 nan 0.000 0.426 143 F N -1.037 118.938 119.950 0.042 0.000 2.541 143 F HA 0.832 5.359 4.527 -0.000 0.000 0.331 143 F C -0.534 175.416 175.800 0.249 0.000 1.057 143 F CA -1.994 56.000 58.000 -0.010 0.000 0.975 143 F CB 1.077 39.916 39.000 -0.267 0.000 1.246 143 F HN -0.063 nan 8.300 nan 0.000 0.484 144 Y N 0.298 120.667 120.300 0.114 0.000 2.521 144 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 144 Y C -3.160 172.946 175.900 0.343 0.000 1.176 144 Y CA -2.292 55.904 58.100 0.160 0.000 1.079 144 Y CB 2.278 40.812 38.460 0.123 0.000 1.341 144 Y HN 0.448 nan 8.280 nan 0.000 0.456 145 P HA 0.148 nan 4.420 nan 0.000 0.269 145 P C -0.114 177.041 177.300 -0.241 0.000 1.209 145 P CA 0.360 63.117 63.100 -0.572 0.000 0.776 145 P CB 0.694 32.107 31.700 -0.479 0.000 0.876 146 G N 1.728 110.189 108.800 -0.565 0.000 3.090 146 G HA2 0.374 4.334 3.960 -0.000 0.000 0.259 146 G HA3 0.374 4.334 3.960 -0.000 0.000 0.259 146 G C -0.130 174.499 174.900 -0.451 0.000 0.797 146 G CA 0.117 44.664 45.100 -0.921 0.000 2.032 146 G HN 0.624 nan 8.290 nan 0.000 0.614 147 A N 0.559 123.348 122.820 -0.053 0.000 2.398 147 A HA 0.806 5.126 4.320 -0.000 0.000 0.301 147 A C -0.507 177.292 177.584 0.359 0.000 1.041 147 A CA -0.538 51.550 52.037 0.084 0.000 0.711 147 A CB 1.881 20.861 19.000 -0.033 0.000 1.240 147 A HN 1.277 nan 8.150 nan 0.000 0.420 148 V N -0.842 119.234 119.914 0.271 0.000 3.114 148 V HA 0.900 5.020 4.120 -0.000 0.000 0.308 148 V C -0.419 175.723 176.094 0.080 0.000 1.168 148 V CA -0.673 61.743 62.300 0.194 0.000 1.015 148 V CB 1.532 33.423 31.823 0.113 0.000 1.050 148 V HN 0.772 nan 8.190 nan 0.000 0.433 149 T N 1.885 116.465 114.554 0.043 0.000 2.807 149 T HA 0.713 5.063 4.350 -0.000 0.000 0.279 149 T C -0.593 174.103 174.700 -0.007 0.000 0.993 149 T CA -0.456 61.655 62.100 0.018 0.000 0.970 149 T CB 1.621 70.497 68.868 0.013 0.000 0.950 149 T HN 0.745 nan 8.240 nan 0.000 0.441 150 V N 2.572 122.485 119.914 -0.003 0.000 2.409 150 V HA 0.770 4.890 4.120 -0.000 0.000 0.291 150 V C 0.140 176.238 176.094 0.008 0.000 1.020 150 V CA -0.801 61.479 62.300 -0.033 0.000 0.848 150 V CB 1.240 33.053 31.823 -0.016 0.000 0.990 150 V HN 1.110 nan 8.190 nan 0.000 0.430 151 A N 4.318 127.112 122.820 -0.043 0.000 2.311 151 A HA 0.912 5.232 4.320 -0.000 0.000 0.334 151 A C -1.598 175.944 177.584 -0.070 0.000 1.139 151 A CA -0.555 51.497 52.037 0.025 0.000 0.830 151 A CB 1.041 20.055 19.000 0.022 0.000 1.234 151 A HN 0.783 nan 8.150 nan 0.000 0.483 152 W N 0.514 121.835 121.300 0.035 0.000 2.702 152 W HA 0.645 5.305 4.660 -0.000 0.000 0.331 152 W C -0.316 176.245 176.519 0.071 0.000 1.049 152 W CA -0.162 57.224 57.345 0.067 0.000 1.230 152 W CB 2.230 31.738 29.460 0.081 0.000 1.408 152 W HN 0.558 nan 8.180 nan 0.000 0.492 153 K N 1.910 122.479 120.400 0.281 0.000 2.328 153 K HA 0.855 5.175 4.320 -0.000 0.000 0.246 153 K C -0.888 175.789 176.600 0.129 0.000 0.955 153 K CA -0.905 55.483 56.287 0.169 0.000 0.817 153 K CB 2.110 34.650 32.500 0.067 0.000 1.208 153 K HN 0.361 nan 8.250 nan 0.000 0.432 154 A N 2.171 124.961 122.820 -0.050 0.000 2.293 154 A HA 0.432 4.752 4.320 -0.000 0.000 0.312 154 A C -0.735 176.709 177.584 -0.234 0.000 1.309 154 A CA -0.438 51.334 52.037 -0.440 0.000 0.839 154 A CB -0.004 18.583 19.000 -0.689 0.000 1.155 154 A HN 0.832 nan 8.150 nan 0.000 0.501 155 D N 1.462 121.741 120.400 -0.201 0.000 2.983 155 D HA -0.226 4.414 4.640 -0.000 0.000 0.225 155 D C 1.108 177.385 176.300 -0.038 0.000 1.174 155 D CA 2.851 56.801 54.000 -0.084 0.000 0.831 155 D CB -1.171 39.607 40.800 -0.036 0.000 1.104 155 D HN 1.712 nan 8.370 nan 0.000 0.421 156 G N -1.697 107.085 108.800 -0.030 0.000 3.131 156 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.198 156 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.198 156 G C 0.166 175.069 174.900 0.004 0.000 1.435 156 G CA 0.203 45.298 45.100 -0.008 0.000 1.016 156 G HN 0.478 nan 8.290 nan 0.000 0.499 157 S N 3.662 119.366 115.700 0.006 0.000 2.565 157 S HA 0.566 5.036 4.470 -0.000 0.000 0.276 157 S C -2.503 172.121 174.600 0.040 0.000 1.326 157 S CA -0.669 57.545 58.200 0.023 0.000 1.045 157 S CB 1.600 64.817 63.200 0.028 0.000 0.918 157 S HN 0.330 nan 8.310 nan 0.000 0.505 158 P HA 0.135 nan 4.420 nan 0.000 0.268 158 P C -0.993 176.370 177.300 0.105 0.000 1.204 158 P CA -0.337 62.815 63.100 0.087 0.000 0.768 158 P CB 0.297 32.039 31.700 0.071 0.000 0.842 159 V N 4.160 124.171 119.914 0.162 0.000 2.334 159 V HA 0.184 4.304 4.120 -0.000 0.000 0.267 159 V C 1.467 177.636 176.094 0.124 0.000 1.040 159 V CA -0.011 62.383 62.300 0.157 0.000 0.866 159 V CB 0.640 32.594 31.823 0.218 0.000 1.019 159 V HN 0.608 nan 8.190 nan 0.000 0.468 160 K N 4.307 124.753 120.400 0.076 0.000 2.121 160 K HA 0.292 4.612 4.320 -0.000 0.000 0.203 160 K C 1.051 177.661 176.600 0.018 0.000 1.041 160 K CA 0.786 57.104 56.287 0.051 0.000 0.969 160 K CB 0.194 32.719 32.500 0.043 0.000 0.799 160 K HN 0.724 nan 8.250 nan 0.000 0.456 161 A N 0.340 123.169 122.820 0.014 0.000 2.388 161 A HA 0.460 4.780 4.320 -0.000 0.000 0.257 161 A C 0.727 178.286 177.584 -0.042 0.000 1.095 161 A CA 0.293 52.327 52.037 -0.006 0.000 0.791 161 A CB -0.015 18.991 19.000 0.010 0.000 1.029 161 A HN 0.695 nan 8.150 nan 0.000 0.489 162 G N 0.249 109.015 108.800 -0.056 0.000 2.143 162 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.248 162 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.248 162 G C 0.321 175.126 174.900 -0.159 0.000 0.991 162 G CA 0.566 45.614 45.100 -0.086 0.000 0.689 162 G HN 2.255 nan 8.290 nan 0.000 0.522 163 V N -3.004 116.809 119.914 -0.169 0.000 2.617 163 V HA 0.954 5.074 4.120 -0.000 0.000 0.298 163 V C -0.157 175.778 176.094 -0.265 0.000 1.048 163 V CA -0.975 61.177 62.300 -0.247 0.000 0.964 163 V CB 1.946 33.691 31.823 -0.131 0.000 1.004 163 V HN 0.306 nan 8.190 nan 0.000 0.466 164 E N 1.468 121.417 120.200 -0.419 0.000 2.343 164 E HA 0.562 4.912 4.350 -0.000 0.000 0.286 164 E C -1.183 175.169 176.600 -0.412 0.000 0.915 164 E CA -0.401 55.711 56.400 -0.481 0.000 0.784 164 E CB 2.394 31.667 29.700 -0.712 0.000 1.251 164 E HN 0.968 nan 8.360 nan 0.000 0.407 165 T N 1.263 115.702 114.554 -0.192 0.000 2.885 165 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 165 T C 0.054 174.721 174.700 -0.055 0.000 1.019 165 T CA -0.722 61.332 62.100 -0.077 0.000 1.010 165 T CB 1.794 70.663 68.868 0.001 0.000 1.022 165 T HN 0.236 nan 8.240 nan 0.000 0.466 166 T N 1.929 116.479 114.554 -0.007 0.000 2.824 166 T HA 0.350 4.700 4.350 -0.000 0.000 0.277 166 T C 0.144 174.868 174.700 0.040 0.000 0.975 166 T CA -0.626 61.488 62.100 0.022 0.000 0.966 166 T CB 0.395 69.292 68.868 0.049 0.000 1.054 166 T HN 0.378 nan 8.240 nan 0.000 0.533 167 K N 2.114 122.541 120.400 0.044 0.000 2.183 167 K HA 0.351 4.671 4.320 -0.000 0.000 0.274 167 K C -2.540 174.099 176.600 0.066 0.000 1.009 167 K CA -1.815 54.496 56.287 0.040 0.000 0.888 167 K CB 0.845 33.361 32.500 0.026 0.000 1.078 167 K HN 0.232 nan 8.250 nan 0.000 0.459 168 P HA 0.028 nan 4.420 nan 0.000 0.263 168 P C -1.079 176.271 177.300 0.084 0.000 1.276 168 P CA 0.052 63.173 63.100 0.035 0.000 0.986 168 P CB 0.414 31.999 31.700 -0.193 0.000 1.105 169 S N 3.674 119.500 115.700 0.209 0.000 2.537 169 S HA 0.221 4.691 4.470 -0.000 0.000 0.275 169 S C 0.414 175.220 174.600 0.343 0.000 1.272 169 S CA -0.725 57.624 58.200 0.248 0.000 1.050 169 S CB 0.544 63.827 63.200 0.138 0.000 0.961 169 S HN 0.212 nan 8.310 nan 0.000 0.496 170 K N 3.404 123.940 120.400 0.227 0.000 2.448 170 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 170 K C 0.440 176.966 176.600 -0.123 0.000 1.009 170 K CA 0.212 56.378 56.287 -0.202 0.000 0.995 170 K CB 0.315 32.730 32.500 -0.143 0.000 0.917 170 K HN 0.798 nan 8.250 nan 0.000 0.481 171 Q N 0.969 120.645 119.800 -0.206 0.000 2.413 171 Q HA 0.307 4.647 4.340 -0.000 0.000 0.276 171 Q C 0.403 176.337 176.000 -0.110 0.000 1.099 171 Q CA -0.667 55.079 55.803 -0.096 0.000 0.814 171 Q CB 1.398 30.113 28.738 -0.038 0.000 1.379 171 Q HN 0.399 nan 8.270 nan 0.000 0.436 172 S N 2.213 117.874 115.700 -0.065 0.000 2.426 172 S HA -0.333 4.137 4.470 -0.000 0.000 0.253 172 S C 1.254 175.812 174.600 -0.071 0.000 1.104 172 S CA 2.564 60.730 58.200 -0.057 0.000 1.158 172 S CB -0.746 62.434 63.200 -0.033 0.000 1.043 172 S HN 0.921 nan 8.310 nan 0.000 0.443 173 N N 1.566 120.224 118.700 -0.070 0.000 2.571 173 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 173 N C 0.047 175.486 175.510 -0.118 0.000 1.154 173 N CA 0.850 53.855 53.050 -0.075 0.000 0.907 173 N CB -1.255 37.202 38.487 -0.051 0.000 0.977 173 N HN 0.721 nan 8.380 nan 0.000 0.449 174 N N -2.339 116.266 118.700 -0.158 0.000 2.878 174 N HA -0.198 4.542 4.740 -0.000 0.000 0.247 174 N C -0.632 174.704 175.510 -0.290 0.000 1.021 174 N CA 0.748 53.662 53.050 -0.228 0.000 0.873 174 N CB -0.804 37.569 38.487 -0.189 0.000 1.128 174 N HN 0.309 nan 8.380 nan 0.000 0.571 175 K N -0.216 120.054 120.400 -0.217 0.000 2.488 175 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 175 K C -0.349 176.059 176.600 -0.320 0.000 1.036 175 K CA 0.134 56.336 56.287 -0.142 0.000 0.990 175 K CB 0.368 32.871 32.500 0.005 0.000 1.304 175 K HN 0.078 nan 8.250 nan 0.000 0.505 176 Y N -1.142 119.116 120.300 -0.071 0.000 2.633 176 Y HA 0.703 5.253 4.550 -0.000 0.000 0.339 176 Y C -0.585 175.384 175.900 0.116 0.000 1.045 176 Y CA -1.095 56.907 58.100 -0.162 0.000 1.098 176 Y CB 2.263 40.378 38.460 -0.575 0.000 1.296 176 Y HN 0.535 nan 8.280 nan 0.000 0.494 177 A N 0.356 123.425 122.820 0.416 0.000 2.572 177 A HA 0.969 5.289 4.320 -0.000 0.000 0.295 177 A C -1.459 176.394 177.584 0.448 0.000 1.072 177 A CA -0.045 52.313 52.037 0.536 0.000 0.691 177 A CB 1.371 20.529 19.000 0.264 0.000 1.291 177 A HN 1.056 nan 8.150 nan 0.000 0.404 178 A N 0.007 123.042 122.820 0.358 0.000 2.566 178 A HA 1.008 5.328 4.320 -0.000 0.000 0.291 178 A C -0.456 177.186 177.584 0.097 0.000 1.278 178 A CA -0.223 51.938 52.037 0.207 0.000 0.711 178 A CB 1.118 20.261 19.000 0.238 0.000 1.332 178 A HN 1.819 nan 8.150 nan 0.000 0.478 179 S N -0.898 114.845 115.700 0.072 0.000 2.578 179 S HA 0.606 5.076 4.470 -0.000 0.000 0.285 179 S C -0.891 173.757 174.600 0.080 0.000 1.126 179 S CA -0.439 57.798 58.200 0.061 0.000 0.878 179 S CB 1.579 64.813 63.200 0.057 0.000 1.091 179 S HN 1.043 nan 8.310 nan 0.000 0.450 180 S N 1.559 117.347 115.700 0.146 0.000 2.689 180 S HA 0.964 5.434 4.470 -0.000 0.000 0.306 180 S C -1.305 173.487 174.600 0.319 0.000 1.104 180 S CA -0.908 57.427 58.200 0.224 0.000 0.973 180 S CB 1.148 64.631 63.200 0.471 0.000 1.121 180 S HN 0.884 nan 8.310 nan 0.000 0.523 181 Y N -0.734 119.628 120.300 0.103 0.000 2.609 181 Y HA 0.848 5.398 4.550 -0.000 0.000 0.336 181 Y C -1.866 173.748 175.900 -0.475 0.000 1.129 181 Y CA -1.721 56.308 58.100 -0.119 0.000 1.040 181 Y CB 0.714 39.106 38.460 -0.114 0.000 1.310 181 Y HN 0.716 nan 8.280 nan 0.000 0.460 182 L N 1.522 122.549 121.223 -0.327 0.000 2.445 182 L HA 0.815 5.155 4.340 -0.000 0.000 0.262 182 L C -1.294 175.401 176.870 -0.291 0.000 0.974 182 L CA -0.326 54.219 54.840 -0.491 0.000 0.822 182 L CB 2.571 43.962 42.059 -1.113 0.000 1.339 182 L HN 0.775 nan 8.230 nan 0.000 0.409 183 S N 4.604 120.190 115.700 -0.190 0.000 2.566 183 S HA 0.784 5.254 4.470 -0.000 0.000 0.324 183 S C -0.932 173.583 174.600 -0.142 0.000 1.081 183 S CA -0.431 57.670 58.200 -0.164 0.000 1.105 183 S CB 0.768 63.917 63.200 -0.086 0.000 0.981 183 S HN 0.378 nan 8.310 nan 0.000 0.464 184 L N 1.888 123.022 121.223 -0.148 0.000 2.279 184 L HA 0.695 5.035 4.340 -0.000 0.000 0.262 184 L C 0.704 177.556 176.870 -0.031 0.000 1.019 184 L CA -0.902 53.896 54.840 -0.070 0.000 0.823 184 L CB 0.711 42.736 42.059 -0.057 0.000 1.358 184 L HN 0.560 nan 8.230 nan 0.000 0.432 185 T N -3.177 111.396 114.554 0.031 0.000 2.889 185 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 185 T C -2.043 172.732 174.700 0.125 0.000 0.995 185 T CA -1.609 60.524 62.100 0.055 0.000 1.092 185 T CB 1.357 70.261 68.868 0.059 0.000 0.954 185 T HN 0.396 nan 8.240 nan 0.000 0.506 186 P HA -0.209 nan 4.420 nan 0.000 0.218 186 P C 1.499 178.959 177.300 0.266 0.000 1.154 186 P CA 1.298 64.535 63.100 0.228 0.000 0.872 186 P CB 0.072 31.864 31.700 0.154 0.000 0.790 187 E N -0.001 120.297 120.200 0.162 0.000 2.026 187 E HA -0.312 4.038 4.350 -0.000 0.000 0.206 187 E C 2.041 178.744 176.600 0.171 0.000 1.028 187 E CA 1.656 58.129 56.400 0.121 0.000 0.845 187 E CB -0.561 29.189 29.700 0.083 0.000 0.772 187 E HN 0.239 nan 8.360 nan 0.000 0.462 188 Q N 0.011 119.938 119.800 0.211 0.000 2.065 188 Q HA -0.252 4.088 4.340 -0.000 0.000 0.213 188 Q C 2.020 178.345 176.000 0.542 0.000 1.012 188 Q CA 2.299 58.296 55.803 0.323 0.000 0.876 188 Q CB -0.730 28.161 28.738 0.255 0.000 0.954 188 Q HN 0.623 nan 8.270 nan 0.000 0.413 189 W N 2.271 123.709 121.300 0.232 0.000 2.304 189 W HA -0.333 4.327 4.660 -0.000 0.000 0.328 189 W C 2.046 178.765 176.519 0.332 0.000 1.242 189 W CA 2.068 59.568 57.345 0.259 0.000 1.243 189 W CB -0.177 29.335 29.460 0.088 0.000 1.170 189 W HN 0.149 nan 8.180 nan 0.000 0.460 190 K N 1.041 121.377 120.400 -0.107 0.000 2.280 190 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 190 K C 1.582 178.083 176.600 -0.165 0.000 1.047 190 K CA 1.826 57.928 56.287 -0.308 0.000 0.942 190 K CB -1.166 31.231 32.500 -0.172 0.000 0.739 190 K HN 0.059 nan 8.250 nan 0.000 0.457 191 S N 0.006 115.648 115.700 -0.098 0.000 2.871 191 S HA 0.096 4.566 4.470 -0.000 0.000 0.254 191 S C -0.849 173.483 174.600 -0.448 0.000 1.088 191 S CA -0.762 57.296 58.200 -0.238 0.000 1.166 191 S CB -0.902 62.153 63.200 -0.242 0.000 0.826 191 S HN 0.460 nan 8.310 nan 0.000 0.471 192 H N -0.913 118.096 119.070 -0.103 0.000 3.085 192 H HA 0.423 4.979 4.556 -0.000 0.000 0.356 192 H C 0.489 175.712 175.328 -0.175 0.000 1.178 192 H CA -1.149 54.817 56.048 -0.136 0.000 1.214 192 H CB 1.300 30.961 29.762 -0.170 0.000 1.881 192 H HN 0.006 nan 8.280 nan 0.000 0.538 193 R N 0.942 121.432 120.500 -0.017 0.000 2.056 193 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 193 R C 0.057 176.327 176.300 -0.051 0.000 1.149 193 R CA 1.291 57.361 56.100 -0.051 0.000 0.937 193 R CB -0.008 30.269 30.300 -0.039 0.000 0.835 193 R HN 0.528 nan 8.270 nan 0.000 0.430 194 S N -1.018 114.649 115.700 -0.056 0.000 2.569 194 S HA 0.495 4.965 4.470 -0.000 0.000 0.280 194 S C -1.338 173.204 174.600 -0.095 0.000 1.111 194 S CA -0.985 57.213 58.200 -0.004 0.000 0.887 194 S CB 1.538 64.746 63.200 0.013 0.000 1.095 194 S HN 0.131 nan 8.310 nan 0.000 0.476 195 Y N 1.347 121.753 120.300 0.176 0.000 2.341 195 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 195 Y C 0.365 176.379 175.900 0.191 0.000 0.965 195 Y CA -0.267 57.971 58.100 0.229 0.000 1.108 195 Y CB 2.231 40.921 38.460 0.384 0.000 1.180 195 Y HN 0.926 nan 8.280 nan 0.000 0.458 196 S N 1.453 117.304 115.700 0.252 0.000 2.501 196 S HA 0.535 5.005 4.470 -0.000 0.000 0.301 196 S C -0.901 173.633 174.600 -0.110 0.000 1.096 196 S CA -0.901 57.342 58.200 0.073 0.000 1.063 196 S CB 1.464 64.673 63.200 0.015 0.000 1.042 196 S HN 0.745 nan 8.310 nan 0.000 0.494 197 c N 3.789 122.151 118.600 -0.397 0.000 2.281 197 c HA 0.726 5.296 4.570 -0.000 0.000 0.325 197 c C -0.408 173.431 174.090 -0.419 0.000 1.282 197 c CA -0.252 55.584 56.329 -0.822 0.000 1.640 197 c CB -0.346 41.506 42.510 -1.097 0.000 2.288 197 c HN 1.038 nan 8.230 nan 0.000 0.507 198 Q N 4.788 124.382 119.800 -0.343 0.000 2.309 198 Q HA 0.655 4.995 4.340 -0.000 0.000 0.270 198 Q C -1.020 174.879 176.000 -0.168 0.000 1.023 198 Q CA -0.643 55.044 55.803 -0.193 0.000 0.758 198 Q CB 1.636 30.306 28.738 -0.113 0.000 1.247 198 Q HN 0.778 nan 8.270 nan 0.000 0.455 199 V N 0.768 120.593 119.914 -0.149 0.000 2.384 199 V HA 0.667 4.787 4.120 -0.000 0.000 0.287 199 V C -0.516 175.538 176.094 -0.067 0.000 1.020 199 V CA -0.220 62.006 62.300 -0.124 0.000 0.850 199 V CB 1.401 33.118 31.823 -0.178 0.000 0.987 199 V HN 0.820 nan 8.190 nan 0.000 0.436 200 T N 5.287 119.824 114.554 -0.027 0.000 2.806 200 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 200 T C -0.673 174.079 174.700 0.087 0.000 0.966 200 T CA 0.243 62.355 62.100 0.019 0.000 1.060 200 T CB 0.328 69.201 68.868 0.008 0.000 0.927 200 T HN 1.065 nan 8.240 nan 0.000 0.485 201 H N 2.188 121.253 119.070 -0.008 0.000 3.108 201 H HA 0.300 4.856 4.556 -0.000 0.000 0.329 201 H C 0.586 175.931 175.328 0.029 0.000 0.978 201 H CA -0.320 55.746 56.048 0.031 0.000 1.413 201 H CB 0.287 30.084 29.762 0.058 0.000 1.670 201 H HN 0.782 nan 8.280 nan 0.000 0.512 202 E N 2.838 122.880 120.200 -0.263 0.000 3.302 202 E HA -0.263 4.087 4.350 -0.000 0.000 0.430 202 E C 0.589 177.148 176.600 -0.068 0.000 1.543 202 E CA 1.985 58.267 56.400 -0.197 0.000 1.197 202 E CB -1.468 28.084 29.700 -0.246 0.000 1.429 202 E HN 0.765 nan 8.360 nan 0.000 0.455 203 G N 0.898 109.678 108.800 -0.033 0.000 4.530 203 G HA2 0.343 4.303 3.960 -0.000 0.000 0.284 203 G HA3 0.343 4.303 3.960 -0.000 0.000 0.284 203 G C -0.407 174.505 174.900 0.020 0.000 1.008 203 G CA 0.713 45.811 45.100 -0.003 0.000 0.770 203 G HN 0.410 nan 8.290 nan 0.000 0.424 204 S N -0.290 115.437 115.700 0.045 0.000 2.501 204 S HA 0.814 5.284 4.470 -0.000 0.000 0.301 204 S C -0.724 173.906 174.600 0.050 0.000 1.096 204 S CA -0.340 57.894 58.200 0.058 0.000 1.063 204 S CB 2.676 65.929 63.200 0.089 0.000 1.042 204 S HN -0.049 nan 8.310 nan 0.000 0.494 205 T N 2.789 117.356 114.554 0.022 0.000 2.916 205 T HA 0.627 4.977 4.350 -0.000 0.000 0.298 205 T C -1.198 173.492 174.700 -0.016 0.000 1.031 205 T CA -0.442 61.658 62.100 -0.000 0.000 0.993 205 T CB 1.440 70.305 68.868 -0.005 0.000 1.045 205 T HN 0.654 nan 8.240 nan 0.000 0.454 206 V N 2.756 122.645 119.914 -0.041 0.000 2.864 206 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 206 V C -0.393 175.658 176.094 -0.071 0.000 1.073 206 V CA -0.848 61.421 62.300 -0.052 0.000 0.956 206 V CB 2.032 33.819 31.823 -0.060 0.000 1.023 206 V HN 0.910 nan 8.190 nan 0.000 0.435 207 E N 2.643 122.805 120.200 -0.063 0.000 2.283 207 E HA 0.493 4.843 4.350 -0.000 0.000 0.258 207 E C -1.313 175.251 176.600 -0.060 0.000 0.893 207 E CA -0.667 55.689 56.400 -0.073 0.000 0.798 207 E CB 1.451 31.120 29.700 -0.051 0.000 1.242 207 E HN 0.638 nan 8.360 nan 0.000 0.414 208 K N 2.787 123.138 120.400 -0.081 0.000 2.376 208 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 208 K C -1.013 175.573 176.600 -0.024 0.000 0.939 208 K CA -0.690 55.569 56.287 -0.047 0.000 0.809 208 K CB 2.205 34.677 32.500 -0.045 0.000 1.121 208 K HN 0.406 nan 8.250 nan 0.000 0.425 209 T N 1.363 115.928 114.554 0.019 0.000 2.909 209 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 209 T C -0.748 174.021 174.700 0.115 0.000 1.002 209 T CA -0.494 61.648 62.100 0.070 0.000 1.074 209 T CB 1.387 70.285 68.868 0.049 0.000 0.984 209 T HN 0.163 nan 8.240 nan 0.000 0.495 210 V N 2.126 122.161 119.914 0.202 0.000 2.509 210 V HA 0.618 4.738 4.120 -0.000 0.000 0.289 210 V C -0.365 175.939 176.094 0.349 0.000 1.026 210 V CA -0.806 61.661 62.300 0.278 0.000 0.872 210 V CB 1.354 33.373 31.823 0.325 0.000 1.017 210 V HN 1.115 nan 8.190 nan 0.000 0.436 211 A N 8.318 131.269 122.820 0.220 0.000 2.310 211 A HA 0.925 5.245 4.320 -0.000 0.000 0.299 211 A C -2.470 175.148 177.584 0.056 0.000 1.147 211 A CA -1.485 50.609 52.037 0.094 0.000 0.818 211 A CB 0.691 19.711 19.000 0.034 0.000 1.096 211 A HN 0.571 nan 8.150 nan 0.000 0.495 212 P HA 0.292 nan 4.420 nan 0.000 0.276 212 P C -0.088 177.109 177.300 -0.173 0.000 1.230 212 P CA 0.230 62.975 63.100 -0.592 0.000 0.776 212 P CB 1.062 31.900 31.700 -1.437 0.000 0.888 213 T N -1.495 113.071 114.554 0.020 0.000 2.864 213 T HA 0.369 4.719 4.350 -0.000 0.000 0.289 213 T C 0.749 175.495 174.700 0.077 0.000 1.082 213 T CA -0.577 61.548 62.100 0.043 0.000 1.009 213 T CB 1.545 70.462 68.868 0.082 0.000 1.234 213 T HN 0.147 nan 8.240 nan 0.000 0.526 214 E N -0.885 119.348 120.200 0.055 0.000 2.442 214 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 214 E C 1.600 178.246 176.600 0.077 0.000 1.030 214 E CA 0.678 57.117 56.400 0.065 0.000 0.869 214 E CB -0.350 29.372 29.700 0.036 0.000 0.857 214 E HN 0.789 nan 8.360 nan 0.000 0.505 215 C N -0.167 119.181 119.300 0.079 0.000 5.885 215 C HA -0.336 4.124 4.460 -0.000 0.000 0.328 215 C C 1.288 176.307 174.990 0.048 0.000 2.433 215 C CA 1.498 60.558 59.018 0.070 0.000 2.197 215 C CB -1.699 26.090 27.740 0.082 0.000 3.236 215 C HN 0.554 nan 8.230 nan 0.000 0.260 216 S N 0.000 115.728 115.700 0.047 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.221 58.200 0.035 0.000 1.107 216 S CB 0.000 63.220 63.200 0.033 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517