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 3h42_1_L DATA FIRST_RESID 1 DATA SEQUENCE ESVLTQPPSV SGAPGQRVTI ScTGSSSNIG AGYDVHWYQQ LPGTAPKLLI DATA SEQUENCE SGNSNRPSGV PDRFSGSKSG TSASLAITGL QAEDEADYYc QSYDSSLSGS DATA SEQUENCE VFGGGTKLTV LGQPKAAPSV TLFPPSSEEL QANKATLVcL ISDFYPGAVT DATA SEQUENCE VAWKADSSPV KAGVETTTPS KQSNNKYAAS SYLSLTPEQW KSHRSYScQV DATA SEQUENCE THEGSTVEKT VAPT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.031 0.000 1.382 1 E CA 0.000 56.416 56.400 0.027 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 S N -0.175 115.551 115.700 0.043 0.000 2.586 2 S HA 0.280 4.749 4.470 -0.002 0.000 0.274 2 S C 1.312 175.932 174.600 0.032 0.000 1.281 2 S CA -0.547 57.684 58.200 0.050 0.000 1.035 2 S CB 1.884 65.134 63.200 0.082 0.000 0.962 2 S HN 0.013 nan 8.310 nan 0.000 0.512 3 V N 1.716 121.641 119.914 0.018 0.000 2.515 3 V HA -0.011 4.108 4.120 -0.002 0.000 0.250 3 V C 0.787 176.882 176.094 0.002 0.000 1.058 3 V CA 1.259 63.558 62.300 -0.002 0.000 1.064 3 V CB -0.893 30.912 31.823 -0.030 0.000 0.675 3 V HN 0.694 nan 8.190 nan 0.000 0.461 4 L N 0.205 121.434 121.223 0.010 0.000 2.309 4 L HA 0.425 4.763 4.340 -0.002 0.000 0.282 4 L C -0.092 176.800 176.870 0.037 0.000 1.036 4 L CA -0.054 54.792 54.840 0.009 0.000 0.806 4 L CB 1.366 43.414 42.059 -0.018 0.000 1.220 4 L HN -0.004 nan 8.230 nan 0.000 0.429 5 T N 2.679 117.256 114.554 0.039 0.000 2.758 5 T HA 0.423 4.772 4.350 -0.002 0.000 0.285 5 T C -0.318 174.426 174.700 0.073 0.000 0.981 5 T CA -0.573 61.559 62.100 0.055 0.000 0.965 5 T CB 1.259 70.155 68.868 0.046 0.000 0.927 5 T HN 0.503 nan 8.240 nan 0.000 0.448 6 Q N 2.925 122.778 119.800 0.088 0.000 2.348 6 Q HA 0.459 4.798 4.340 -0.002 0.000 0.271 6 Q C -2.451 173.603 176.000 0.089 0.000 1.067 6 Q CA -2.483 53.387 55.803 0.113 0.000 0.839 6 Q CB 1.639 30.462 28.738 0.142 0.000 1.354 6 Q HN 0.390 nan 8.270 nan 0.000 0.447 7 P HA 0.039 nan 4.420 nan 0.000 0.268 7 P C -2.324 175.013 177.300 0.061 0.000 1.205 7 P CA -1.076 62.063 63.100 0.064 0.000 0.771 7 P CB 0.528 32.262 31.700 0.056 0.000 0.858 8 P HA -0.102 nan 4.420 nan 0.000 0.218 8 P C 0.316 177.645 177.300 0.048 0.000 1.148 8 P CA 1.471 64.600 63.100 0.048 0.000 0.822 8 P CB 0.089 31.815 31.700 0.044 0.000 0.784 9 S N -2.179 113.549 115.700 0.048 0.000 2.570 9 S HA 0.629 5.097 4.470 -0.002 0.000 0.270 9 S C -0.861 173.765 174.600 0.042 0.000 1.149 9 S CA -0.758 57.473 58.200 0.051 0.000 0.837 9 S CB 1.924 65.154 63.200 0.050 0.000 1.124 9 S HN -0.024 nan 8.310 nan 0.000 0.465 10 V N -1.368 118.572 119.914 0.043 0.000 3.188 10 V HA 1.029 5.148 4.120 -0.002 0.000 0.305 10 V C -0.613 175.500 176.094 0.031 0.000 1.232 10 V CA -0.291 62.022 62.300 0.023 0.000 1.043 10 V CB 1.222 33.041 31.823 -0.007 0.000 1.068 10 V HN 1.793 nan 8.190 nan 0.000 0.439 11 S N 0.117 115.829 115.700 0.020 0.000 2.570 11 S HA 1.024 5.492 4.470 -0.002 0.000 0.270 11 S C -0.341 174.267 174.600 0.013 0.000 1.149 11 S CA -0.136 58.083 58.200 0.032 0.000 0.837 11 S CB 1.501 64.732 63.200 0.051 0.000 1.124 11 S HN 2.473 nan 8.310 nan 0.000 0.465 12 G N -0.319 108.491 108.800 0.017 0.000 2.601 12 G HA2 0.772 4.731 3.960 -0.002 0.000 0.291 12 G HA3 0.772 4.731 3.960 -0.002 0.000 0.291 12 G C -0.887 174.019 174.900 0.010 0.000 1.456 12 G CA -0.283 44.818 45.100 0.002 0.000 0.804 12 G HN 1.259 nan 8.290 nan 0.000 0.499 13 A N 0.333 123.155 122.820 0.002 0.000 2.286 13 A HA 0.871 5.189 4.320 -0.002 0.000 0.286 13 A C -2.405 175.169 177.584 -0.015 0.000 1.097 13 A CA -1.352 50.685 52.037 0.001 0.000 0.821 13 A CB 0.309 19.309 19.000 0.001 0.000 1.076 13 A HN 0.416 nan 8.150 nan 0.000 0.490 14 P HA 0.244 nan 4.420 nan 0.000 0.262 14 P C 0.958 178.239 177.300 -0.032 0.000 1.182 14 P CA 1.995 65.079 63.100 -0.027 0.000 0.761 14 P CB 0.577 32.262 31.700 -0.025 0.000 0.795 15 G N 1.540 110.313 108.800 -0.045 0.000 2.232 15 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.226 15 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.226 15 G C 0.211 175.078 174.900 -0.055 0.000 0.996 15 G CA -0.357 44.714 45.100 -0.048 0.000 0.626 15 G HN 0.554 nan 8.290 nan 0.000 0.509 16 Q N -0.104 119.663 119.800 -0.054 0.000 2.318 16 Q HA 0.559 4.897 4.340 -0.002 0.000 0.222 16 Q C 0.368 176.318 176.000 -0.082 0.000 1.003 16 Q CA -0.500 55.269 55.803 -0.057 0.000 0.936 16 Q CB 0.998 29.710 28.738 -0.043 0.000 1.204 16 Q HN 0.375 nan 8.270 nan 0.000 0.524 17 R N 0.727 121.178 120.500 -0.081 0.000 2.387 17 R HA 0.469 4.808 4.340 -0.002 0.000 0.314 17 R C -1.090 175.151 176.300 -0.099 0.000 0.958 17 R CA -0.390 55.647 56.100 -0.104 0.000 0.846 17 R CB 0.942 31.187 30.300 -0.093 0.000 1.147 17 R HN 0.488 nan 8.270 nan 0.000 0.447 18 V N 0.286 120.123 119.914 -0.128 0.000 3.001 18 V HA 0.753 4.872 4.120 -0.002 0.000 0.314 18 V C -0.423 175.582 176.094 -0.149 0.000 1.099 18 V CA -0.686 61.543 62.300 -0.118 0.000 0.989 18 V CB 1.847 33.602 31.823 -0.112 0.000 1.040 18 V HN 0.918 nan 8.190 nan 0.000 0.434 19 T N 0.236 114.716 114.554 -0.123 0.000 2.907 19 T HA 0.833 5.181 4.350 -0.002 0.000 0.292 19 T C -0.747 173.879 174.700 -0.123 0.000 1.043 19 T CA -0.647 61.369 62.100 -0.141 0.000 1.003 19 T CB 1.802 70.613 68.868 -0.095 0.000 1.084 19 T HN 0.773 nan 8.240 nan 0.000 0.483 20 I N 2.503 122.981 120.570 -0.155 0.000 2.447 20 I HA 0.408 4.577 4.170 -0.002 0.000 0.287 20 I C 0.323 176.480 176.117 0.068 0.000 1.023 20 I CA -0.872 60.394 61.300 -0.056 0.000 1.083 20 I CB 2.310 40.250 38.000 -0.100 0.000 1.245 20 I HN 0.940 nan 8.210 nan 0.000 0.434 21 S N 4.417 120.205 115.700 0.147 0.000 2.646 21 S HA 0.611 5.079 4.470 -0.002 0.000 0.276 21 S C -0.592 174.188 174.600 0.301 0.000 1.222 21 S CA -0.643 57.682 58.200 0.209 0.000 1.014 21 S CB 1.977 65.247 63.200 0.117 0.000 0.991 21 S HN 0.737 nan 8.310 nan 0.000 0.533 22 c N 3.148 121.911 118.600 0.272 0.000 2.505 22 c HA 0.766 5.335 4.570 -0.002 0.000 0.342 22 c C -0.222 173.920 174.090 0.087 0.000 1.121 22 c CA 0.016 56.434 56.329 0.150 0.000 1.306 22 c CB 0.081 42.606 42.510 0.025 0.000 1.897 22 c HN 1.129 nan 8.230 nan 0.000 0.446 23 T N 2.944 117.533 114.554 0.059 0.000 2.807 23 T HA 0.813 5.162 4.350 -0.002 0.000 0.279 23 T C 0.345 175.058 174.700 0.022 0.000 0.993 23 T CA 0.155 62.280 62.100 0.042 0.000 0.970 23 T CB 1.725 70.619 68.868 0.043 0.000 0.950 23 T HN 1.061 nan 8.240 nan 0.000 0.441 24 G N 1.713 110.522 108.800 0.015 0.000 3.286 24 G HA2 0.803 4.762 3.960 -0.002 0.000 0.166 24 G HA3 0.803 4.762 3.960 -0.002 0.000 0.166 24 G C -0.322 174.585 174.900 0.012 0.000 1.155 24 G CA -0.221 44.883 45.100 0.006 0.000 0.871 24 G HN 1.419 nan 8.290 nan 0.000 0.637 25 S N -2.394 113.314 115.700 0.013 0.000 2.819 25 S HA 0.456 4.924 4.470 -0.002 0.000 0.299 25 S C 1.115 175.729 174.600 0.024 0.000 1.192 25 S CA 0.767 58.976 58.200 0.015 0.000 0.847 25 S CB 1.018 64.223 63.200 0.009 0.000 1.224 25 S HN 1.279 nan 8.310 nan 0.000 0.537 26 S N 0.511 116.225 115.700 0.022 0.000 2.515 26 S HA -0.025 4.443 4.470 -0.002 0.000 0.231 26 S C 1.568 176.197 174.600 0.048 0.000 0.987 26 S CA 0.989 59.205 58.200 0.028 0.000 0.936 26 S CB -0.892 62.320 63.200 0.019 0.000 0.766 26 S HN 1.229 nan 8.310 nan 0.000 0.528 27 S N 1.377 117.104 115.700 0.046 0.000 2.548 27 S HA 0.142 4.611 4.470 -0.002 0.000 0.215 27 S C 0.909 175.570 174.600 0.101 0.000 0.976 27 S CA 0.218 58.455 58.200 0.062 0.000 0.908 27 S CB -0.378 62.828 63.200 0.011 0.000 0.781 27 S HN 0.807 nan 8.310 nan 0.000 0.519 28 N N 1.338 120.101 118.700 0.105 0.000 3.192 28 N HA 0.341 5.080 4.740 -0.002 0.000 0.177 28 N C 1.215 176.848 175.510 0.205 0.000 1.460 28 N CA -0.191 52.955 53.050 0.159 0.000 1.146 28 N CB -0.533 37.961 38.487 0.012 0.000 1.095 28 N HN 0.127 nan 8.380 nan 0.000 0.559 29 I N 0.749 121.372 120.570 0.088 0.000 2.286 29 I HA -0.066 4.102 4.170 -0.002 0.000 0.248 29 I C 2.032 178.171 176.117 0.037 0.000 1.115 29 I CA 1.675 63.008 61.300 0.056 0.000 1.392 29 I CB -0.656 37.355 38.000 0.017 0.000 1.065 29 I HN 0.563 nan 8.210 nan 0.000 0.418 30 G N 0.102 108.923 108.800 0.034 0.000 2.848 30 G HA2 0.077 4.035 3.960 -0.002 0.000 0.208 30 G HA3 0.077 4.035 3.960 -0.002 0.000 0.208 30 G C 1.372 176.269 174.900 -0.004 0.000 1.152 30 G CA 0.576 45.684 45.100 0.013 0.000 0.789 30 G HN 0.474 nan 8.290 nan 0.000 0.531 31 A N -0.586 122.237 122.820 0.006 0.000 2.345 31 A HA 0.534 4.853 4.320 -0.002 0.000 0.225 31 A C 1.770 179.174 177.584 -0.300 0.000 1.243 31 A CA 0.987 52.985 52.037 -0.065 0.000 0.875 31 A CB -0.178 18.875 19.000 0.089 0.000 0.929 31 A HN 1.368 nan 8.150 nan 0.000 0.502 32 G N -1.888 106.770 108.800 -0.236 0.000 2.157 32 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.239 32 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.239 32 G C -0.178 174.502 174.900 -0.366 0.000 0.982 32 G CA 0.103 45.028 45.100 -0.292 0.000 0.650 32 G HN 0.371 nan 8.290 nan 0.000 0.527 33 Y N 1.514 121.822 120.300 0.013 0.000 2.299 33 Y HA 0.526 5.074 4.550 -0.002 0.000 0.326 33 Y C 0.802 176.671 175.900 -0.052 0.000 1.164 33 Y CA -1.048 57.058 58.100 0.009 0.000 1.234 33 Y CB 0.681 39.184 38.460 0.072 0.000 1.219 33 Y HN 0.035 nan 8.280 nan 0.000 0.497 34 D N 1.040 121.468 120.400 0.048 0.000 2.362 34 D HA 0.226 4.865 4.640 -0.002 0.000 0.242 34 D C -0.644 175.457 176.300 -0.331 0.000 1.132 34 D CA -0.069 53.853 54.000 -0.131 0.000 0.907 34 D CB 1.162 41.870 40.800 -0.153 0.000 1.195 34 D HN 0.146 nan 8.370 nan 0.000 0.429 35 V N 3.077 122.800 119.914 -0.319 0.000 2.439 35 V HA 0.192 4.311 4.120 -0.002 0.000 0.282 35 V C 0.071 175.866 176.094 -0.498 0.000 1.039 35 V CA -0.531 61.531 62.300 -0.396 0.000 0.913 35 V CB 1.084 32.763 31.823 -0.240 0.000 0.983 35 V HN 0.466 nan 8.190 nan 0.000 0.460 36 H N 2.417 121.382 119.070 -0.175 0.000 2.529 36 H HA 0.434 4.989 4.556 -0.002 0.000 0.348 36 H C -1.353 173.767 175.328 -0.346 0.000 1.152 36 H CA -0.735 55.212 56.048 -0.169 0.000 1.202 36 H CB 1.608 31.285 29.762 -0.141 0.000 1.562 36 H HN 0.616 nan 8.280 nan 0.000 0.515 37 W N 1.389 122.592 121.300 -0.162 0.000 2.666 37 W HA 0.424 5.082 4.660 -0.002 0.000 0.334 37 W C -0.926 175.366 176.519 -0.379 0.000 1.051 37 W CA -0.552 56.732 57.345 -0.102 0.000 1.224 37 W CB 1.062 30.548 29.460 0.044 0.000 1.405 37 W HN 0.415 nan 8.180 nan 0.000 0.513 38 Y N 1.000 121.588 120.300 0.481 0.000 2.499 38 Y HA 0.384 4.933 4.550 -0.002 0.000 0.347 38 Y C -0.071 175.977 175.900 0.246 0.000 0.987 38 Y CA -1.381 56.906 58.100 0.311 0.000 1.044 38 Y CB 2.062 40.689 38.460 0.278 0.000 1.245 38 Y HN 0.296 nan 8.280 nan 0.000 0.461 39 Q N 2.736 122.643 119.800 0.179 0.000 2.316 39 Q HA 0.352 4.691 4.340 -0.002 0.000 0.264 39 Q C -1.452 174.513 176.000 -0.060 0.000 0.987 39 Q CA -0.848 54.859 55.803 -0.160 0.000 0.852 39 Q CB 1.719 30.311 28.738 -0.244 0.000 1.287 39 Q HN 0.800 nan 8.270 nan 0.000 0.448 40 Q N 5.062 124.803 119.800 -0.099 0.000 2.363 40 Q HA 0.371 4.710 4.340 -0.002 0.000 0.265 40 Q C -1.238 174.725 176.000 -0.061 0.000 1.032 40 Q CA -0.449 55.344 55.803 -0.015 0.000 0.746 40 Q CB 1.039 29.836 28.738 0.098 0.000 1.237 40 Q HN 0.704 nan 8.270 nan 0.000 0.475 41 L N 4.761 125.954 121.223 -0.050 0.000 2.452 41 L HA 0.346 4.685 4.340 -0.002 0.000 0.267 41 L C -1.966 174.896 176.870 -0.013 0.000 1.188 41 L CA -2.017 52.804 54.840 -0.033 0.000 0.821 41 L CB 0.120 42.166 42.059 -0.021 0.000 1.102 41 L HN 0.512 nan 8.230 nan 0.000 0.470 42 P HA 0.001 nan 4.420 nan 0.000 0.261 42 P C 0.495 177.793 177.300 -0.004 0.000 1.183 42 P CA 0.598 63.699 63.100 0.001 0.000 0.761 42 P CB 0.440 32.140 31.700 -0.000 0.000 0.785 43 G N 1.888 110.686 108.800 -0.003 0.000 2.273 43 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.280 43 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.280 43 G C 0.178 175.070 174.900 -0.013 0.000 1.047 43 G CA 0.364 45.459 45.100 -0.008 0.000 0.869 43 G HN 0.841 nan 8.290 nan 0.000 0.502 44 T N -3.761 110.783 114.554 -0.016 0.000 2.812 44 T HA 0.894 5.242 4.350 -0.002 0.000 0.294 44 T C 0.201 174.883 174.700 -0.030 0.000 1.159 44 T CA 0.202 62.290 62.100 -0.020 0.000 1.008 44 T CB 1.799 70.658 68.868 -0.016 0.000 1.289 44 T HN 1.765 nan 8.240 nan 0.000 0.514 45 A N 1.313 124.113 122.820 -0.033 0.000 2.351 45 A HA 0.709 5.028 4.320 -0.002 0.000 0.257 45 A C -2.445 175.117 177.584 -0.038 0.000 1.087 45 A CA -1.461 50.546 52.037 -0.050 0.000 0.798 45 A CB -0.943 18.029 19.000 -0.046 0.000 1.033 45 A HN 0.720 nan 8.150 nan 0.000 0.488 46 P HA 0.228 nan 4.420 nan 0.000 0.267 46 P C -0.712 176.621 177.300 0.055 0.000 1.200 46 P CA 0.147 63.241 63.100 -0.011 0.000 0.772 46 P CB 0.402 32.024 31.700 -0.130 0.000 0.855 47 K N 1.864 122.343 120.400 0.132 0.000 2.435 47 K HA 0.571 4.889 4.320 -0.002 0.000 0.251 47 K C -1.050 175.701 176.600 0.251 0.000 0.954 47 K CA -1.242 55.135 56.287 0.150 0.000 0.820 47 K CB 1.091 33.625 32.500 0.057 0.000 1.292 47 K HN 0.140 nan 8.250 nan 0.000 0.436 48 L N 3.185 124.537 121.223 0.214 0.000 2.455 48 L HA 0.117 4.456 4.340 -0.002 0.000 0.272 48 L C 0.049 176.904 176.870 -0.025 0.000 1.174 48 L CA 0.115 54.997 54.840 0.070 0.000 0.869 48 L CB 0.809 42.898 42.059 0.050 0.000 1.130 48 L HN 0.965 nan 8.230 nan 0.000 0.474 49 L N 5.490 126.663 121.223 -0.084 0.000 2.586 49 L HA 0.487 4.825 4.340 -0.002 0.000 0.204 49 L C -0.207 176.636 176.870 -0.044 0.000 1.053 49 L CA 0.572 55.359 54.840 -0.088 0.000 0.856 49 L CB 0.427 42.452 42.059 -0.056 0.000 1.192 49 L HN 0.471 nan 8.230 nan 0.000 0.484 50 I N 0.345 120.938 120.570 0.038 0.000 2.569 50 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 50 I C -0.645 175.558 176.117 0.143 0.000 1.088 50 I CA -0.332 61.035 61.300 0.113 0.000 1.047 50 I CB 1.705 39.828 38.000 0.205 0.000 1.237 50 I HN 0.244 nan 8.210 nan 0.000 0.421 51 S N 2.338 118.124 115.700 0.143 0.000 2.568 51 S HA 0.763 5.232 4.470 -0.002 0.000 0.302 51 S C 0.565 175.325 174.600 0.267 0.000 1.082 51 S CA -0.088 58.263 58.200 0.252 0.000 1.009 51 S CB 1.928 65.189 63.200 0.103 0.000 1.069 51 S HN 1.334 nan 8.310 nan 0.000 0.500 52 G N 2.338 111.362 108.800 0.374 0.000 2.338 52 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.296 52 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.296 52 G C 0.536 175.489 174.900 0.088 0.000 1.040 52 G CA 0.278 45.473 45.100 0.160 0.000 1.004 52 G HN 1.118 nan 8.290 nan 0.000 0.509 53 N N -2.182 116.563 118.700 0.075 0.000 2.319 53 N HA -0.303 4.435 4.740 -0.002 0.000 0.215 53 N C 1.540 177.145 175.510 0.158 0.000 1.091 53 N CA 3.353 56.475 53.050 0.120 0.000 2.762 53 N CB -1.643 36.886 38.487 0.070 0.000 0.823 53 N HN 1.723 nan 8.380 nan 0.000 0.453 54 S N -1.770 114.000 115.700 0.118 0.000 2.760 54 S HA 0.219 4.688 4.470 -0.002 0.000 0.263 54 S C -0.302 174.343 174.600 0.074 0.000 1.007 54 S CA -0.578 57.674 58.200 0.086 0.000 1.358 54 S CB 0.582 63.818 63.200 0.060 0.000 1.228 54 S HN 0.241 nan 8.310 nan 0.000 0.684 55 N N 2.422 121.173 118.700 0.085 0.000 2.455 55 N HA 0.342 5.080 4.740 -0.002 0.000 0.280 55 N C -0.788 174.760 175.510 0.063 0.000 1.055 55 N CA -0.211 52.880 53.050 0.068 0.000 0.961 55 N CB 1.073 39.600 38.487 0.067 0.000 1.121 55 N HN 0.330 nan 8.380 nan 0.000 0.476 56 R N 2.092 122.621 120.500 0.050 0.000 2.265 56 R HA 0.360 4.699 4.340 -0.002 0.000 0.319 56 R C -2.053 174.265 176.300 0.029 0.000 1.006 56 R CA -1.399 54.725 56.100 0.041 0.000 0.880 56 R CB 0.653 30.984 30.300 0.052 0.000 1.077 56 R HN 0.328 nan 8.270 nan 0.000 0.454 57 P HA -0.010 nan 4.420 nan 0.000 0.268 57 P C -0.451 176.857 177.300 0.014 0.000 1.208 57 P CA -0.074 63.033 63.100 0.012 0.000 0.777 57 P CB 0.567 32.268 31.700 0.001 0.000 0.875 58 S N 0.955 116.664 115.700 0.015 0.000 2.593 58 S HA 0.272 4.741 4.470 -0.002 0.000 0.300 58 S C 1.506 176.115 174.600 0.014 0.000 1.267 58 S CA 1.375 59.585 58.200 0.016 0.000 1.065 58 S CB -0.724 62.485 63.200 0.014 0.000 0.807 58 S HN 0.903 nan 8.310 nan 0.000 0.499 59 G N 2.100 110.912 108.800 0.020 0.000 2.213 59 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.236 59 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.236 59 G C 0.033 174.947 174.900 0.024 0.000 0.991 59 G CA -0.082 45.030 45.100 0.020 0.000 0.629 59 G HN 0.753 nan 8.290 nan 0.000 0.517 60 V N 3.212 123.138 119.914 0.021 0.000 2.406 60 V HA 0.467 4.586 4.120 -0.002 0.000 0.272 60 V C -1.373 174.787 176.094 0.111 0.000 1.043 60 V CA -1.400 60.916 62.300 0.026 0.000 0.915 60 V CB 1.299 33.099 31.823 -0.038 0.000 0.988 60 V HN 0.171 nan 8.190 nan 0.000 0.466 61 P HA 0.091 nan 4.420 nan 0.000 0.268 61 P C 0.208 177.628 177.300 0.200 0.000 1.208 61 P CA -0.221 62.993 63.100 0.191 0.000 0.777 61 P CB 0.479 32.309 31.700 0.216 0.000 0.875 62 D N 1.230 121.690 120.400 0.099 0.000 2.378 62 D HA -0.109 4.530 4.640 -0.002 0.000 0.227 62 D C 1.134 177.445 176.300 0.018 0.000 1.012 62 D CA 0.684 54.723 54.000 0.066 0.000 0.905 62 D CB -0.438 40.380 40.800 0.031 0.000 0.895 62 D HN 0.292 nan 8.370 nan 0.000 0.532 63 R N -0.578 119.906 120.500 -0.025 0.000 2.152 63 R HA 0.004 4.342 4.340 -0.002 0.000 0.232 63 R C 0.060 176.171 176.300 -0.315 0.000 1.117 63 R CA 0.499 56.476 56.100 -0.205 0.000 0.981 63 R CB -0.303 29.797 30.300 -0.333 0.000 0.870 63 R HN 0.208 nan 8.270 nan 0.000 0.451 64 F N 0.747 120.668 119.950 -0.049 0.000 2.404 64 F HA 0.204 4.730 4.527 -0.002 0.000 0.345 64 F C 0.590 176.340 175.800 -0.083 0.000 1.110 64 F CA -0.459 57.494 58.000 -0.080 0.000 1.130 64 F CB 1.539 40.509 39.000 -0.049 0.000 1.129 64 F HN -0.117 nan 8.300 nan 0.000 0.500 65 S N 1.353 117.074 115.700 0.035 0.000 2.579 65 S HA 0.941 5.410 4.470 -0.002 0.000 0.272 65 S C -0.750 173.802 174.600 -0.080 0.000 1.141 65 S CA -0.803 57.392 58.200 -0.009 0.000 0.843 65 S CB 1.798 64.983 63.200 -0.026 0.000 1.122 65 S HN 0.943 nan 8.310 nan 0.000 0.468 66 G N 0.254 109.029 108.800 -0.042 0.000 2.574 66 G HA2 0.770 4.728 3.960 -0.002 0.000 0.299 66 G HA3 0.770 4.728 3.960 -0.002 0.000 0.299 66 G C -0.900 174.019 174.900 0.033 0.000 1.298 66 G CA -0.514 44.559 45.100 -0.045 0.000 0.952 66 G HN 1.621 nan 8.290 nan 0.000 0.477 67 S N -0.498 115.244 115.700 0.070 0.000 2.607 67 S HA 0.785 5.254 4.470 -0.002 0.000 0.273 67 S C -1.090 173.579 174.600 0.115 0.000 1.148 67 S CA -0.980 57.266 58.200 0.076 0.000 0.833 67 S CB 2.530 65.754 63.200 0.039 0.000 1.130 67 S HN 0.848 nan 8.310 nan 0.000 0.470 68 K N 0.134 120.583 120.400 0.083 0.000 2.422 68 K HA 0.709 5.028 4.320 -0.002 0.000 0.251 68 K C -1.637 174.991 176.600 0.047 0.000 0.933 68 K CA -0.412 55.919 56.287 0.075 0.000 0.798 68 K CB 2.031 34.565 32.500 0.056 0.000 1.238 68 K HN 0.768 nan 8.250 nan 0.000 0.428 69 S N 2.545 118.271 115.700 0.043 0.000 2.652 69 S HA 0.544 5.013 4.470 -0.002 0.000 0.273 69 S C 0.082 174.697 174.600 0.025 0.000 1.172 69 S CA 0.487 58.704 58.200 0.028 0.000 1.009 69 S CB 0.664 63.881 63.200 0.028 0.000 1.094 69 S HN 1.180 nan 8.310 nan 0.000 0.471 70 G N 3.952 112.761 108.800 0.015 0.000 2.565 70 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.295 70 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.295 70 G C 0.793 175.702 174.900 0.015 0.000 1.165 70 G CA 1.216 46.324 45.100 0.012 0.000 0.977 70 G HN 1.932 nan 8.290 nan 0.000 0.546 71 T N -1.312 113.253 114.554 0.019 0.000 3.145 71 T HA 0.616 4.964 4.350 -0.002 0.000 0.255 71 T C 0.635 175.352 174.700 0.028 0.000 1.039 71 T CA 1.158 63.271 62.100 0.021 0.000 0.928 71 T CB -0.176 68.703 68.868 0.019 0.000 1.029 71 T HN 1.919 nan 8.240 nan 0.000 0.554 72 S N -0.012 115.710 115.700 0.038 0.000 2.632 72 S HA 0.927 5.396 4.470 -0.002 0.000 0.289 72 S C -0.788 173.860 174.600 0.081 0.000 1.115 72 S CA -0.712 57.522 58.200 0.057 0.000 0.889 72 S CB 1.960 65.197 63.200 0.060 0.000 1.116 72 S HN 0.752 nan 8.310 nan 0.000 0.486 73 A N 0.407 123.307 122.820 0.134 0.000 2.569 73 A HA 0.930 5.249 4.320 -0.002 0.000 0.290 73 A C -0.635 177.146 177.584 0.328 0.000 1.136 73 A CA -0.756 51.412 52.037 0.219 0.000 0.710 73 A CB 1.575 20.723 19.000 0.246 0.000 1.303 73 A HN 1.366 nan 8.150 nan 0.000 0.413 74 S N -0.501 115.389 115.700 0.316 0.000 2.546 74 S HA 0.601 5.070 4.470 -0.002 0.000 0.272 74 S C -1.838 172.686 174.600 -0.127 0.000 1.140 74 S CA -0.409 57.880 58.200 0.148 0.000 0.920 74 S CB 1.127 64.356 63.200 0.048 0.000 1.083 74 S HN 1.493 nan 8.310 nan 0.000 0.476 75 L N 4.669 125.562 121.223 -0.549 0.000 2.307 75 L HA 0.934 5.273 4.340 -0.002 0.000 0.284 75 L C -0.349 176.255 176.870 -0.443 0.000 1.023 75 L CA -0.045 54.294 54.840 -0.836 0.000 0.810 75 L CB 1.217 42.313 42.059 -1.604 0.000 1.231 75 L HN 0.779 nan 8.230 nan 0.000 0.423 76 A N 6.252 128.888 122.820 -0.307 0.000 2.355 76 A HA 0.830 5.149 4.320 -0.002 0.000 0.317 76 A C -0.974 176.460 177.584 -0.250 0.000 1.094 76 A CA -0.488 51.410 52.037 -0.232 0.000 0.764 76 A CB 0.842 19.747 19.000 -0.159 0.000 1.230 76 A HN 0.677 nan 8.150 nan 0.000 0.448 77 I N 2.610 123.003 120.570 -0.294 0.000 2.439 77 I HA 0.340 4.509 4.170 -0.002 0.000 0.285 77 I C 0.419 176.343 176.117 -0.321 0.000 1.021 77 I CA -0.396 60.645 61.300 -0.431 0.000 1.091 77 I CB 2.224 39.928 38.000 -0.493 0.000 1.242 77 I HN 0.785 nan 8.210 nan 0.000 0.439 78 T N 1.068 115.440 114.554 -0.304 0.000 2.912 78 T HA 0.562 4.911 4.350 -0.002 0.000 0.280 78 T C 0.986 175.562 174.700 -0.206 0.000 0.989 78 T CA -0.117 61.860 62.100 -0.205 0.000 0.995 78 T CB 1.642 70.420 68.868 -0.150 0.000 1.077 78 T HN 0.995 nan 8.240 nan 0.000 0.531 79 G N 0.631 109.348 108.800 -0.139 0.000 2.395 79 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.300 79 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.300 79 G C -0.023 174.800 174.900 -0.129 0.000 0.998 79 G CA 0.110 45.142 45.100 -0.114 0.000 1.046 79 G HN 1.065 nan 8.290 nan 0.000 0.513 80 L N -0.073 121.071 121.223 -0.130 0.000 2.615 80 L HA 0.158 4.497 4.340 -0.002 0.000 0.284 80 L C 0.608 177.437 176.870 -0.067 0.000 1.237 80 L CA 0.865 55.635 54.840 -0.117 0.000 0.905 80 L CB 0.498 42.505 42.059 -0.087 0.000 1.149 80 L HN 0.486 nan 8.230 nan 0.000 0.499 81 Q N 3.542 123.316 119.800 -0.043 0.000 2.348 81 Q HA 0.441 4.780 4.340 -0.002 0.000 0.271 81 Q C 0.820 176.832 176.000 0.020 0.000 1.067 81 Q CA 0.006 55.805 55.803 -0.008 0.000 0.839 81 Q CB 1.723 30.466 28.738 0.008 0.000 1.354 81 Q HN 0.790 nan 8.270 nan 0.000 0.447 82 A N 1.858 124.686 122.820 0.013 0.000 1.927 82 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 82 A C 1.475 179.083 177.584 0.040 0.000 1.185 82 A CA 2.160 54.206 52.037 0.016 0.000 0.639 82 A CB -0.381 18.615 19.000 -0.006 0.000 0.820 82 A HN 0.776 nan 8.150 nan 0.000 0.451 83 E N -0.026 120.205 120.200 0.051 0.000 2.516 83 E HA -0.146 4.203 4.350 -0.002 0.000 0.199 83 E C 0.053 176.726 176.600 0.122 0.000 1.069 83 E CA 1.020 57.462 56.400 0.069 0.000 0.876 83 E CB -0.438 29.300 29.700 0.064 0.000 0.843 83 E HN 0.555 nan 8.360 nan 0.000 0.530 84 D N 1.519 122.014 120.400 0.158 0.000 2.355 84 D HA -0.047 4.591 4.640 -0.002 0.000 0.218 84 D C 0.241 176.706 176.300 0.275 0.000 1.004 84 D CA 0.283 54.449 54.000 0.277 0.000 0.880 84 D CB -0.074 40.872 40.800 0.243 0.000 0.911 84 D HN 0.402 nan 8.370 nan 0.000 0.528 85 E N 0.628 120.927 120.200 0.164 0.000 2.415 85 E HA 0.295 4.644 4.350 -0.002 0.000 0.260 85 E C -0.557 176.112 176.600 0.115 0.000 1.016 85 E CA -0.223 56.264 56.400 0.146 0.000 0.924 85 E CB 0.321 30.074 29.700 0.088 0.000 0.961 85 E HN 0.120 nan 8.360 nan 0.000 0.459 86 A N 4.497 127.393 122.820 0.126 0.000 2.415 86 A HA 0.269 4.588 4.320 -0.002 0.000 0.294 86 A C -1.722 175.835 177.584 -0.046 0.000 1.019 86 A CA -0.944 51.078 52.037 -0.026 0.000 0.603 86 A CB 0.910 19.790 19.000 -0.200 0.000 1.382 86 A HN 0.601 nan 8.150 nan 0.000 0.483 87 D N 0.042 120.349 120.400 -0.156 0.000 2.163 87 D HA 0.623 5.261 4.640 -0.002 0.000 0.248 87 D C -1.469 174.610 176.300 -0.368 0.000 1.035 87 D CA 0.701 54.608 54.000 -0.155 0.000 0.872 87 D CB 1.067 41.815 40.800 -0.087 0.000 1.183 87 D HN 0.355 nan 8.370 nan 0.000 0.445 88 Y N 0.890 121.098 120.300 -0.154 0.000 2.376 88 Y HA 0.371 4.919 4.550 -0.002 0.000 0.340 88 Y C -0.618 175.234 175.900 -0.081 0.000 0.965 88 Y CA -0.844 57.282 58.100 0.044 0.000 1.078 88 Y CB 1.353 39.914 38.460 0.168 0.000 1.193 88 Y HN 0.227 nan 8.280 nan 0.000 0.452 89 Y N 1.822 122.421 120.300 0.498 0.000 2.376 89 Y HA 0.536 5.085 4.550 -0.002 0.000 0.340 89 Y C 0.164 176.263 175.900 0.332 0.000 0.965 89 Y CA -1.337 57.000 58.100 0.396 0.000 1.078 89 Y CB 1.350 40.007 38.460 0.328 0.000 1.193 89 Y HN 0.767 nan 8.280 nan 0.000 0.452 90 c N 1.699 120.332 118.600 0.055 0.000 2.362 90 c HA 0.825 5.394 4.570 -0.002 0.000 0.363 90 c C -0.455 173.574 174.090 -0.102 0.000 1.220 90 c CA -0.561 55.444 56.329 -0.541 0.000 2.379 90 c CB 1.261 43.020 42.510 -1.252 0.000 2.351 90 c HN 0.913 nan 8.230 nan 0.000 0.582 91 Q N 0.787 120.454 119.800 -0.221 0.000 2.391 91 Q HA 0.600 4.939 4.340 -0.002 0.000 0.279 91 Q C -1.410 174.470 176.000 -0.200 0.000 1.028 91 Q CA 0.067 55.751 55.803 -0.199 0.000 0.836 91 Q CB 2.301 30.970 28.738 -0.114 0.000 1.414 91 Q HN 1.074 nan 8.270 nan 0.000 0.397 92 S N 1.947 117.532 115.700 -0.192 0.000 2.537 92 S HA 0.370 4.838 4.470 -0.002 0.000 0.271 92 S C -1.887 172.655 174.600 -0.098 0.000 1.148 92 S CA -0.514 57.620 58.200 -0.109 0.000 0.868 92 S CB 0.961 64.107 63.200 -0.090 0.000 1.115 92 S HN 0.593 nan 8.310 nan 0.000 0.461 93 Y N 3.038 123.218 120.300 -0.199 0.000 2.497 93 Y HA 0.405 4.954 4.550 -0.002 0.000 0.334 93 Y C 0.161 175.820 175.900 -0.401 0.000 1.199 93 Y CA 0.484 58.363 58.100 -0.370 0.000 1.425 93 Y CB 0.644 38.739 38.460 -0.608 0.000 1.291 93 Y HN 0.668 nan 8.280 nan 0.000 0.562 94 D N 3.238 123.074 120.400 -0.941 0.000 2.481 94 D HA 0.120 4.759 4.640 -0.002 0.000 0.246 94 D C 0.255 176.063 176.300 -0.820 0.000 1.109 94 D CA -0.051 53.577 54.000 -0.621 0.000 0.845 94 D CB 1.705 42.288 40.800 -0.362 0.000 1.160 94 D HN 0.735 nan 8.370 nan 0.000 0.534 95 S N 1.725 117.184 115.700 -0.401 0.000 2.453 95 S HA -0.161 4.307 4.470 -0.002 0.000 0.231 95 S C 1.809 176.336 174.600 -0.122 0.000 1.005 95 S CA 1.081 59.181 58.200 -0.165 0.000 0.949 95 S CB -0.161 63.147 63.200 0.179 0.000 0.774 95 S HN 0.428 nan 8.310 nan 0.000 0.510 96 S N 1.441 117.068 115.700 -0.122 0.000 2.461 96 S HA 0.227 4.696 4.470 -0.002 0.000 0.228 96 S C 1.579 176.112 174.600 -0.113 0.000 1.005 96 S CA 0.193 58.344 58.200 -0.081 0.000 0.942 96 S CB -0.565 62.604 63.200 -0.052 0.000 0.776 96 S HN 0.544 nan 8.310 nan 0.000 0.514 97 L N 0.503 121.609 121.223 -0.195 0.000 2.556 97 L HA 0.306 4.644 4.340 -0.002 0.000 0.226 97 L C 0.650 177.397 176.870 -0.205 0.000 1.089 97 L CA 0.088 54.820 54.840 -0.180 0.000 0.864 97 L CB -0.331 41.614 42.059 -0.189 0.000 1.067 97 L HN 0.224 nan 8.230 nan 0.000 0.477 98 S N 0.231 115.742 115.700 -0.315 0.000 3.635 98 S HA -0.134 4.334 4.470 -0.002 0.000 0.328 98 S C 0.360 174.850 174.600 -0.183 0.000 1.135 98 S CA 0.560 58.636 58.200 -0.207 0.000 0.942 98 S CB -1.556 61.632 63.200 -0.019 0.000 0.930 98 S HN 0.715 nan 8.310 nan 0.000 0.512 99 G N -0.334 108.202 108.800 -0.440 0.000 2.690 99 G HA2 0.587 4.545 3.960 -0.002 0.000 0.291 99 G HA3 0.587 4.545 3.960 -0.002 0.000 0.291 99 G C -0.949 173.775 174.900 -0.294 0.000 1.403 99 G CA -0.473 44.505 45.100 -0.204 0.000 0.864 99 G HN 0.219 nan 8.290 nan 0.000 0.480 100 S N 0.634 116.274 115.700 -0.100 0.000 2.642 100 S HA 0.409 4.877 4.470 -0.002 0.000 0.309 100 S C 0.683 175.073 174.600 -0.350 0.000 1.125 100 S CA -0.570 57.538 58.200 -0.153 0.000 1.055 100 S CB 0.059 63.226 63.200 -0.056 0.000 1.157 100 S HN 0.981 nan 8.310 nan 0.000 0.513 101 V N 1.288 121.007 119.914 -0.326 0.000 3.036 101 V HA 0.690 4.809 4.120 -0.002 0.000 0.308 101 V C -0.422 175.435 176.094 -0.395 0.000 1.070 101 V CA -0.754 61.377 62.300 -0.283 0.000 1.056 101 V CB 0.358 32.100 31.823 -0.136 0.000 1.084 101 V HN 0.487 nan 8.190 nan 0.000 0.471 102 F N 0.642 120.575 119.950 -0.028 0.000 2.458 102 F HA 0.761 5.286 4.527 -0.002 0.000 0.330 102 F C 1.208 177.031 175.800 0.038 0.000 1.082 102 F CA 0.092 58.097 58.000 0.008 0.000 0.995 102 F CB 1.586 40.570 39.000 -0.026 0.000 1.170 102 F HN 0.921 nan 8.300 nan 0.000 0.478 103 G N 0.347 109.295 108.800 0.246 0.000 2.684 103 G HA2 0.330 4.289 3.960 -0.002 0.000 0.255 103 G HA3 0.330 4.289 3.960 -0.002 0.000 0.255 103 G C 1.020 176.092 174.900 0.287 0.000 1.219 103 G CA -0.200 45.017 45.100 0.194 0.000 0.901 103 G HN 0.943 nan 8.290 nan 0.000 0.548 104 G N -1.388 107.532 108.800 0.200 0.000 2.650 104 G HA2 0.473 4.432 3.960 -0.002 0.000 0.214 104 G HA3 0.473 4.432 3.960 -0.002 0.000 0.214 104 G C 0.958 175.990 174.900 0.219 0.000 1.136 104 G CA 0.939 46.160 45.100 0.200 0.000 0.789 104 G HN 1.991 nan 8.290 nan 0.000 0.536 105 G N -1.735 107.138 108.800 0.122 0.000 2.788 105 G HA2 0.167 4.126 3.960 -0.002 0.000 0.686 105 G HA3 0.167 4.126 3.960 -0.002 0.000 0.686 105 G C -0.600 174.222 174.900 -0.130 0.000 1.147 105 G CA -0.408 44.507 45.100 -0.309 0.000 0.755 105 G HN 0.566 nan 8.290 nan 0.000 0.634 106 T N 3.159 117.638 114.554 -0.125 0.000 2.812 106 T HA 0.541 4.890 4.350 -0.002 0.000 0.282 106 T C 0.035 174.770 174.700 0.057 0.000 0.990 106 T CA -0.710 61.407 62.100 0.029 0.000 0.960 106 T CB 1.763 70.700 68.868 0.115 0.000 0.948 106 T HN 0.551 nan 8.240 nan 0.000 0.438 107 K N 3.600 124.037 120.400 0.061 0.000 2.285 107 K HA 0.339 4.658 4.320 -0.002 0.000 0.286 107 K C -0.696 175.981 176.600 0.128 0.000 1.072 107 K CA -0.550 55.790 56.287 0.089 0.000 0.913 107 K CB 0.427 32.970 32.500 0.071 0.000 1.067 107 K HN 0.618 nan 8.250 nan 0.000 0.479 108 L N 3.781 125.123 121.223 0.198 0.000 2.275 108 L HA 0.346 4.684 4.340 -0.002 0.000 0.288 108 L C -0.560 176.399 176.870 0.148 0.000 1.046 108 L CA -0.135 54.809 54.840 0.174 0.000 0.805 108 L CB 1.281 43.486 42.059 0.243 0.000 1.193 108 L HN 0.476 nan 8.230 nan 0.000 0.426 109 T N 4.186 118.809 114.554 0.113 0.000 2.797 109 T HA 0.384 4.733 4.350 -0.002 0.000 0.279 109 T C -0.426 174.336 174.700 0.103 0.000 0.991 109 T CA -0.346 61.826 62.100 0.121 0.000 0.979 109 T CB 1.665 70.612 68.868 0.132 0.000 0.943 109 T HN 0.300 nan 8.240 nan 0.000 0.444 110 V N 5.666 125.640 119.914 0.100 0.000 2.385 110 V HA 0.375 4.493 4.120 -0.002 0.000 0.269 110 V C 0.269 176.413 176.094 0.083 0.000 1.043 110 V CA -0.489 61.852 62.300 0.069 0.000 0.906 110 V CB 0.456 32.306 31.823 0.045 0.000 0.995 110 V HN 0.711 nan 8.190 nan 0.000 0.467 111 L N 3.489 124.758 121.223 0.076 0.000 2.544 111 L HA 0.815 5.154 4.340 -0.002 0.000 0.256 111 L C 1.482 178.378 176.870 0.043 0.000 1.097 111 L CA 0.183 55.089 54.840 0.110 0.000 0.812 111 L CB 0.874 42.999 42.059 0.110 0.000 1.440 111 L HN 0.786 nan 8.230 nan 0.000 0.496 112 G N -0.433 108.403 108.800 0.059 0.000 2.213 112 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.226 112 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.226 112 G C 0.134 175.005 174.900 -0.047 0.000 0.992 112 G CA 0.203 45.312 45.100 0.014 0.000 0.632 112 G HN 0.707 nan 8.290 nan 0.000 0.511 113 Q N 1.229 120.920 119.800 -0.182 0.000 2.394 113 Q HA 0.582 4.921 4.340 -0.002 0.000 0.248 113 Q C -2.431 173.461 176.000 -0.180 0.000 0.992 113 Q CA -1.287 54.353 55.803 -0.271 0.000 0.888 113 Q CB 0.499 28.937 28.738 -0.500 0.000 1.257 113 Q HN 0.224 nan 8.270 nan 0.000 0.462 114 P HA -0.018 nan 4.420 nan 0.000 0.269 114 P C -0.836 176.542 177.300 0.131 0.000 1.209 114 P CA -0.194 62.922 63.100 0.027 0.000 0.776 114 P CB 0.518 32.228 31.700 0.016 0.000 0.876 115 K N 1.566 122.085 120.400 0.197 0.000 2.485 115 K HA 0.366 4.685 4.320 -0.002 0.000 0.277 115 K C -0.682 176.065 176.600 0.244 0.000 0.990 115 K CA 0.045 56.504 56.287 0.287 0.000 0.994 115 K CB 0.082 32.705 32.500 0.204 0.000 0.906 115 K HN 0.563 nan 8.250 nan 0.000 0.488 116 A N 2.691 125.700 122.820 0.315 0.000 2.381 116 A HA 0.597 4.916 4.320 -0.002 0.000 0.299 116 A C -0.981 176.710 177.584 0.178 0.000 1.049 116 A CA -0.682 51.483 52.037 0.213 0.000 0.715 116 A CB 1.493 20.604 19.000 0.185 0.000 1.222 116 A HN 0.778 nan 8.150 nan 0.000 0.428 117 A N 3.735 126.620 122.820 0.107 0.000 2.371 117 A HA 0.749 5.068 4.320 -0.002 0.000 0.257 117 A C -2.313 175.248 177.584 -0.038 0.000 1.089 117 A CA -1.397 50.651 52.037 0.019 0.000 0.794 117 A CB -0.259 18.772 19.000 0.052 0.000 1.029 117 A HN 0.599 nan 8.150 nan 0.000 0.488 118 P HA 0.173 nan 4.420 nan 0.000 0.275 118 P C -0.489 176.795 177.300 -0.028 0.000 1.227 118 P CA -0.050 63.010 63.100 -0.067 0.000 0.781 118 P CB 0.873 32.382 31.700 -0.319 0.000 0.906 119 S N 1.307 117.023 115.700 0.027 0.000 2.513 119 S HA 0.326 4.795 4.470 -0.002 0.000 0.276 119 S C 0.144 174.732 174.600 -0.019 0.000 1.254 119 S CA -0.488 57.712 58.200 0.001 0.000 1.053 119 S CB 0.409 63.620 63.200 0.019 0.000 0.958 119 S HN 0.216 nan 8.310 nan 0.000 0.491 120 V N 3.249 123.128 119.914 -0.059 0.000 2.495 120 V HA 0.689 4.808 4.120 -0.002 0.000 0.298 120 V C 0.248 176.278 176.094 -0.107 0.000 1.031 120 V CA -0.651 61.594 62.300 -0.091 0.000 0.871 120 V CB 1.817 33.562 31.823 -0.130 0.000 0.988 120 V HN 0.921 nan 8.190 nan 0.000 0.432 121 T N 4.744 119.223 114.554 -0.124 0.000 2.886 121 T HA 0.748 5.097 4.350 -0.002 0.000 0.292 121 T C -1.487 173.048 174.700 -0.276 0.000 1.012 121 T CA -0.558 61.412 62.100 -0.217 0.000 0.982 121 T CB 1.502 70.231 68.868 -0.232 0.000 1.018 121 T HN 0.528 nan 8.240 nan 0.000 0.451 122 L N 4.597 125.604 121.223 -0.359 0.000 2.381 122 L HA 0.791 5.130 4.340 -0.002 0.000 0.274 122 L C -1.881 174.785 176.870 -0.339 0.000 0.988 122 L CA -0.709 53.988 54.840 -0.237 0.000 0.824 122 L CB 1.187 43.181 42.059 -0.108 0.000 1.263 122 L HN 0.750 nan 8.230 nan 0.000 0.410 123 F N 6.276 126.237 119.950 0.018 0.000 2.458 123 F HA 0.661 5.187 4.527 -0.002 0.000 0.336 123 F C -1.852 173.924 175.800 -0.040 0.000 1.114 123 F CA -1.679 56.321 58.000 0.000 0.000 0.987 123 F CB 1.482 40.474 39.000 -0.013 0.000 1.130 123 F HN 0.428 nan 8.300 nan 0.000 0.458 124 P HA 0.199 nan 4.420 nan 0.000 0.274 124 P C -2.732 174.425 177.300 -0.239 0.000 1.256 124 P CA -1.652 61.366 63.100 -0.136 0.000 0.795 124 P CB -0.084 31.648 31.700 0.053 0.000 1.038 125 P HA 0.035 nan 4.420 nan 0.000 0.268 125 P C 0.196 177.377 177.300 -0.198 0.000 1.204 125 P CA 0.255 63.104 63.100 -0.419 0.000 0.768 125 P CB 0.024 31.321 31.700 -0.671 0.000 0.842 126 S N 0.885 116.515 115.700 -0.118 0.000 2.585 126 S HA 0.094 4.562 4.470 -0.002 0.000 0.273 126 S C 1.462 176.044 174.600 -0.030 0.000 1.339 126 S CA 0.144 58.313 58.200 -0.052 0.000 1.028 126 S CB 0.424 63.590 63.200 -0.056 0.000 0.906 126 S HN 0.494 nan 8.310 nan 0.000 0.528 127 S N 0.446 116.152 115.700 0.010 0.000 2.402 127 S HA -0.180 4.288 4.470 -0.002 0.000 0.229 127 S C 1.572 176.178 174.600 0.010 0.000 1.021 127 S CA 1.027 59.244 58.200 0.029 0.000 0.974 127 S CB -0.733 62.494 63.200 0.045 0.000 0.800 127 S HN 0.869 nan 8.310 nan 0.000 0.484 128 E N 1.376 121.573 120.200 -0.005 0.000 2.077 128 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 128 E C 2.188 178.776 176.600 -0.021 0.000 0.989 128 E CA 1.265 57.658 56.400 -0.012 0.000 0.800 128 E CB -0.226 29.463 29.700 -0.018 0.000 0.746 128 E HN 0.793 nan 8.360 nan 0.000 0.452 129 E N 0.219 120.397 120.200 -0.037 0.000 2.150 129 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 129 E C 2.193 178.770 176.600 -0.039 0.000 0.985 129 E CA 0.598 56.969 56.400 -0.048 0.000 0.814 129 E CB 0.009 29.664 29.700 -0.076 0.000 0.752 129 E HN 0.314 nan 8.360 nan 0.000 0.466 130 L N 0.633 121.840 121.223 -0.026 0.000 2.056 130 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 130 L C 2.782 179.662 176.870 0.016 0.000 1.078 130 L CA 0.813 55.656 54.840 0.005 0.000 0.749 130 L CB -0.404 41.683 42.059 0.046 0.000 0.901 130 L HN 0.172 nan 8.230 nan 0.000 0.433 131 Q N 0.103 119.910 119.800 0.012 0.000 2.135 131 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 131 Q C 2.139 178.141 176.000 0.003 0.000 0.981 131 Q CA 1.755 57.564 55.803 0.011 0.000 0.856 131 Q CB -0.333 28.410 28.738 0.008 0.000 0.902 131 Q HN 0.510 nan 8.270 nan 0.000 0.425 132 A N 0.415 123.231 122.820 -0.007 0.000 2.252 132 A HA -0.021 4.297 4.320 -0.002 0.000 0.207 132 A C 0.577 178.154 177.584 -0.011 0.000 1.194 132 A CA 0.686 52.716 52.037 -0.012 0.000 0.809 132 A CB -0.321 18.666 19.000 -0.022 0.000 0.814 132 A HN 0.489 nan 8.150 nan 0.000 0.482 133 N N -1.254 117.443 118.700 -0.004 0.000 2.776 133 N HA -0.122 4.616 4.740 -0.002 0.000 0.249 133 N C -0.803 174.702 175.510 -0.009 0.000 1.111 133 N CA 1.157 54.208 53.050 0.002 0.000 0.711 133 N CB -0.878 37.611 38.487 0.003 0.000 1.065 133 N HN 0.510 nan 8.380 nan 0.000 0.556 134 K N -0.431 119.954 120.400 -0.025 0.000 2.444 134 K HA 0.897 5.215 4.320 -0.002 0.000 0.252 134 K C -0.835 175.720 176.600 -0.076 0.000 0.993 134 K CA -0.395 55.864 56.287 -0.047 0.000 0.847 134 K CB 1.941 34.406 32.500 -0.058 0.000 1.340 134 K HN 0.150 nan 8.250 nan 0.000 0.446 135 A N 0.803 123.556 122.820 -0.112 0.000 2.408 135 A HA 0.624 4.943 4.320 -0.002 0.000 0.295 135 A C -1.120 176.322 177.584 -0.236 0.000 1.040 135 A CA -0.556 51.356 52.037 -0.208 0.000 0.707 135 A CB 1.230 20.093 19.000 -0.229 0.000 1.235 135 A HN 0.483 nan 8.150 nan 0.000 0.418 136 T N 3.379 117.782 114.554 -0.252 0.000 2.840 136 T HA 0.518 4.867 4.350 -0.002 0.000 0.287 136 T C -0.380 174.184 174.700 -0.227 0.000 0.991 136 T CA -0.280 61.704 62.100 -0.192 0.000 0.964 136 T CB 0.726 69.555 68.868 -0.065 0.000 0.954 136 T HN 0.501 nan 8.240 nan 0.000 0.438 137 L N 3.052 124.110 121.223 -0.275 0.000 2.312 137 L HA 0.652 4.991 4.340 -0.002 0.000 0.281 137 L C -0.423 176.460 176.870 0.023 0.000 1.070 137 L CA -0.979 53.760 54.840 -0.169 0.000 0.805 137 L CB 1.265 43.185 42.059 -0.232 0.000 1.174 137 L HN 0.339 nan 8.230 nan 0.000 0.434 138 V N 2.437 122.432 119.914 0.136 0.000 2.349 138 V HA 0.187 4.306 4.120 -0.002 0.000 0.284 138 V C -0.418 175.745 176.094 0.115 0.000 1.014 138 V CA -0.537 61.795 62.300 0.054 0.000 0.826 138 V CB 1.713 33.599 31.823 0.106 0.000 1.009 138 V HN 0.866 nan 8.190 nan 0.000 0.431 139 c N 7.680 126.313 118.600 0.055 0.000 2.264 139 c HA 0.698 5.267 4.570 -0.002 0.000 0.324 139 c C -0.193 173.848 174.090 -0.082 0.000 1.267 139 c CA -0.501 55.806 56.329 -0.037 0.000 1.618 139 c CB -0.809 41.591 42.510 -0.182 0.000 2.278 139 c HN 0.834 nan 8.230 nan 0.000 0.499 140 L N 7.382 128.579 121.223 -0.044 0.000 2.307 140 L HA 0.647 4.986 4.340 -0.002 0.000 0.284 140 L C -0.413 176.458 176.870 0.002 0.000 1.023 140 L CA -0.426 54.414 54.840 0.000 0.000 0.810 140 L CB 1.386 43.486 42.059 0.068 0.000 1.231 140 L HN 0.526 nan 8.230 nan 0.000 0.423 141 I N 2.642 123.245 120.570 0.055 0.000 2.447 141 I HA 0.476 4.645 4.170 -0.002 0.000 0.287 141 I C -0.198 176.083 176.117 0.273 0.000 1.023 141 I CA -0.119 61.238 61.300 0.095 0.000 1.083 141 I CB 1.992 40.004 38.000 0.021 0.000 1.245 141 I HN 0.671 nan 8.210 nan 0.000 0.434 142 S N 2.510 118.365 115.700 0.257 0.000 2.651 142 S HA 0.530 4.999 4.470 -0.002 0.000 0.279 142 S C -0.600 174.129 174.600 0.215 0.000 1.148 142 S CA -0.746 57.585 58.200 0.217 0.000 0.837 142 S CB 2.090 65.348 63.200 0.097 0.000 1.138 142 S HN 0.693 nan 8.310 nan 0.000 0.478 143 D N 0.047 120.484 120.400 0.061 0.000 2.772 143 D HA -0.132 4.506 4.640 -0.002 0.000 0.233 143 D C -0.400 175.972 176.300 0.120 0.000 1.143 143 D CA 1.489 55.516 54.000 0.045 0.000 0.700 143 D CB -1.902 38.930 40.800 0.054 0.000 1.076 143 D HN 0.596 nan 8.370 nan 0.000 0.430 144 F N -1.131 118.838 119.950 0.032 0.000 2.507 144 F HA 0.752 5.278 4.527 -0.002 0.000 0.327 144 F C -0.586 175.336 175.800 0.203 0.000 1.068 144 F CA -1.393 56.581 58.000 -0.043 0.000 0.965 144 F CB 1.512 40.296 39.000 -0.360 0.000 1.192 144 F HN -0.109 nan 8.300 nan 0.000 0.476 145 Y N 2.877 123.365 120.300 0.314 0.000 2.480 145 Y HA 0.498 5.047 4.550 -0.002 0.000 0.329 145 Y C -2.937 173.227 175.900 0.439 0.000 1.127 145 Y CA -2.397 55.926 58.100 0.371 0.000 1.037 145 Y CB 2.406 41.007 38.460 0.234 0.000 1.320 145 Y HN 0.520 nan 8.280 nan 0.000 0.446 146 P HA 0.207 nan 4.420 nan 0.000 0.277 146 P C 0.100 177.246 177.300 -0.256 0.000 1.276 146 P CA -0.028 62.514 63.100 -0.930 0.000 0.788 146 P CB 0.889 32.151 31.700 -0.730 0.000 1.114 147 G N -1.012 107.355 108.800 -0.722 0.000 3.562 147 G HA2 0.422 4.381 3.960 -0.002 0.000 0.279 147 G HA3 0.422 4.381 3.960 -0.002 0.000 0.279 147 G C 0.062 174.777 174.900 -0.310 0.000 1.314 147 G CA -0.114 44.358 45.100 -1.046 0.000 1.189 147 G HN 0.686 nan 8.290 nan 0.000 0.562 148 A N 0.283 123.077 122.820 -0.044 0.000 2.319 148 A HA 0.766 5.085 4.320 -0.002 0.000 0.310 148 A C -0.401 177.186 177.584 0.005 0.000 1.152 148 A CA -0.572 51.449 52.037 -0.026 0.000 0.783 148 A CB 1.582 20.526 19.000 -0.093 0.000 1.184 148 A HN 0.949 nan 8.150 nan 0.000 0.474 149 V N -0.018 119.858 119.914 -0.062 0.000 3.040 149 V HA 0.959 5.078 4.120 -0.002 0.000 0.312 149 V C -0.161 175.872 176.094 -0.101 0.000 1.115 149 V CA -0.322 61.887 62.300 -0.151 0.000 0.998 149 V CB 1.553 33.138 31.823 -0.397 0.000 1.042 149 V HN 1.154 nan 8.190 nan 0.000 0.433 150 T N -0.297 114.196 114.554 -0.102 0.000 2.856 150 T HA 0.822 5.171 4.350 -0.002 0.000 0.283 150 T C -0.645 173.996 174.700 -0.099 0.000 1.008 150 T CA -0.716 61.340 62.100 -0.072 0.000 0.997 150 T CB 1.554 70.391 68.868 -0.052 0.000 0.992 150 T HN 0.954 nan 8.240 nan 0.000 0.454 151 V N 1.659 121.527 119.914 -0.076 0.000 2.495 151 V HA 0.825 4.943 4.120 -0.002 0.000 0.298 151 V C 0.152 176.193 176.094 -0.087 0.000 1.031 151 V CA -0.924 61.295 62.300 -0.134 0.000 0.871 151 V CB 1.140 32.884 31.823 -0.131 0.000 0.988 151 V HN 1.328 nan 8.190 nan 0.000 0.432 152 A N 3.994 126.721 122.820 -0.155 0.000 2.371 152 A HA 0.860 5.179 4.320 -0.002 0.000 0.311 152 A C -1.642 175.869 177.584 -0.121 0.000 1.068 152 A CA -0.547 51.462 52.037 -0.047 0.000 0.744 152 A CB 1.011 19.998 19.000 -0.022 0.000 1.239 152 A HN 0.788 nan 8.150 nan 0.000 0.435 153 W N 1.795 123.109 121.300 0.023 0.000 2.551 153 W HA 0.604 5.263 4.660 -0.002 0.000 0.330 153 W C -0.081 176.464 176.519 0.045 0.000 1.063 153 W CA -0.391 56.984 57.345 0.050 0.000 1.222 153 W CB 1.753 31.259 29.460 0.077 0.000 1.349 153 W HN 0.348 nan 8.180 nan 0.000 0.536 154 K N 2.331 122.897 120.400 0.277 0.000 2.292 154 K HA 0.629 4.948 4.320 -0.002 0.000 0.257 154 K C -0.629 175.989 176.600 0.031 0.000 0.940 154 K CA -0.910 55.450 56.287 0.122 0.000 0.811 154 K CB 1.799 34.325 32.500 0.043 0.000 1.120 154 K HN 0.508 nan 8.250 nan 0.000 0.428 155 A N 3.608 126.327 122.820 -0.167 0.000 2.343 155 A HA 0.333 4.652 4.320 -0.002 0.000 0.305 155 A C 0.303 177.649 177.584 -0.397 0.000 1.308 155 A CA 0.036 51.663 52.037 -0.684 0.000 0.949 155 A CB -0.208 18.313 19.000 -0.797 0.000 1.148 155 A HN 0.875 nan 8.150 nan 0.000 0.545 156 D N 1.468 121.660 120.400 -0.348 0.000 4.508 156 D HA -0.209 4.430 4.640 -0.002 0.000 0.178 156 D C 0.930 177.186 176.300 -0.073 0.000 0.644 156 D CA 2.320 56.241 54.000 -0.131 0.000 1.244 156 D CB -1.031 39.739 40.800 -0.051 0.000 0.727 156 D HN 0.566 nan 8.370 nan 0.000 0.495 157 S N -0.340 115.332 115.700 -0.048 0.000 2.780 157 S HA 0.275 4.744 4.470 -0.002 0.000 0.248 157 S C -0.338 174.252 174.600 -0.016 0.000 1.036 157 S CA -0.140 58.045 58.200 -0.025 0.000 1.061 157 S CB 1.106 64.296 63.200 -0.016 0.000 1.037 157 S HN 0.289 nan 8.310 nan 0.000 0.584 158 S N 3.460 119.146 115.700 -0.024 0.000 2.509 158 S HA 0.532 5.001 4.470 -0.002 0.000 0.297 158 S C -2.855 171.750 174.600 0.008 0.000 1.118 158 S CA -1.357 56.840 58.200 -0.005 0.000 1.074 158 S CB 1.228 64.429 63.200 0.002 0.000 1.038 158 S HN 0.025 nan 8.310 nan 0.000 0.498 159 P HA 0.125 nan 4.420 nan 0.000 0.264 159 P C -1.055 176.287 177.300 0.071 0.000 1.193 159 P CA -0.186 62.949 63.100 0.058 0.000 0.763 159 P CB 0.301 32.031 31.700 0.049 0.000 0.810 160 V N 5.684 125.671 119.914 0.121 0.000 2.333 160 V HA 0.121 4.240 4.120 -0.002 0.000 0.274 160 V C 1.253 177.410 176.094 0.105 0.000 1.028 160 V CA -0.124 62.245 62.300 0.116 0.000 0.851 160 V CB 1.093 33.015 31.823 0.166 0.000 1.000 160 V HN 0.510 nan 8.190 nan 0.000 0.456 161 K N 3.253 123.694 120.400 0.068 0.000 2.029 161 K HA 0.273 4.592 4.320 -0.002 0.000 0.205 161 K C 1.002 177.624 176.600 0.037 0.000 1.042 161 K CA 1.037 57.359 56.287 0.058 0.000 0.949 161 K CB -0.032 32.495 32.500 0.045 0.000 0.740 161 K HN 0.671 nan 8.250 nan 0.000 0.442 162 A N -0.184 122.647 122.820 0.019 0.000 2.304 162 A HA 0.511 4.830 4.320 -0.002 0.000 0.271 162 A C 0.929 178.489 177.584 -0.040 0.000 1.091 162 A CA 0.406 52.442 52.037 -0.001 0.000 0.812 162 A CB 0.110 19.113 19.000 0.005 0.000 1.056 162 A HN 0.527 nan 8.150 nan 0.000 0.489 163 G N -0.843 107.927 108.800 -0.050 0.000 2.159 163 G HA2 -0.128 3.830 3.960 -0.002 0.000 0.256 163 G HA3 -0.128 3.830 3.960 -0.002 0.000 0.256 163 G C 0.052 174.868 174.900 -0.140 0.000 0.977 163 G CA 0.186 45.229 45.100 -0.094 0.000 0.652 163 G HN 1.377 nan 8.290 nan 0.000 0.531 164 V N 0.595 120.451 119.914 -0.095 0.000 2.427 164 V HA 0.629 4.747 4.120 -0.002 0.000 0.286 164 V C 0.122 176.236 176.094 0.033 0.000 1.034 164 V CA -0.392 61.863 62.300 -0.075 0.000 0.893 164 V CB 1.632 33.463 31.823 0.014 0.000 0.982 164 V HN 0.365 nan 8.190 nan 0.000 0.452 165 E N 2.431 122.686 120.200 0.091 0.000 2.260 165 E HA 0.525 4.873 4.350 -0.002 0.000 0.266 165 E C -1.143 175.592 176.600 0.225 0.000 0.887 165 E CA -0.543 55.937 56.400 0.132 0.000 0.777 165 E CB 2.324 32.076 29.700 0.086 0.000 1.205 165 E HN 0.646 nan 8.360 nan 0.000 0.414 166 T N 1.638 116.305 114.554 0.188 0.000 2.841 166 T HA 0.351 4.699 4.350 -0.002 0.000 0.283 166 T C 0.173 174.968 174.700 0.158 0.000 1.000 166 T CA -0.820 61.396 62.100 0.192 0.000 0.977 166 T CB 1.431 70.394 68.868 0.160 0.000 0.979 166 T HN 0.545 nan 8.240 nan 0.000 0.446 167 T N 0.097 114.753 114.554 0.170 0.000 2.788 167 T HA 0.475 4.824 4.350 -0.002 0.000 0.287 167 T C 0.607 175.382 174.700 0.126 0.000 1.007 167 T CA -0.823 61.363 62.100 0.144 0.000 1.005 167 T CB 0.349 69.312 68.868 0.158 0.000 1.012 167 T HN 0.657 nan 8.240 nan 0.000 0.530 168 T N -0.382 114.240 114.554 0.113 0.000 2.889 168 T HA 0.491 4.839 4.350 -0.002 0.000 0.291 168 T C -2.671 172.115 174.700 0.142 0.000 0.995 168 T CA -1.665 60.500 62.100 0.109 0.000 1.092 168 T CB 0.094 69.014 68.868 0.087 0.000 0.954 168 T HN 0.470 nan 8.240 nan 0.000 0.506 169 P HA 0.289 nan 4.420 nan 0.000 0.266 169 P C -0.633 176.827 177.300 0.267 0.000 1.195 169 P CA -0.086 63.154 63.100 0.233 0.000 0.768 169 P CB 0.548 32.358 31.700 0.184 0.000 0.838 170 S N 1.936 117.804 115.700 0.281 0.000 2.540 170 S HA 0.335 4.804 4.470 -0.002 0.000 0.275 170 S C -0.864 173.741 174.600 0.008 0.000 1.123 170 S CA -0.934 57.377 58.200 0.186 0.000 0.907 170 S CB 0.816 64.076 63.200 0.099 0.000 1.081 170 S HN 0.115 nan 8.310 nan 0.000 0.476 171 K N 3.162 123.453 120.400 -0.182 0.000 2.368 171 K HA 0.198 4.516 4.320 -0.002 0.000 0.282 171 K C 0.324 176.792 176.600 -0.220 0.000 1.035 171 K CA 0.000 56.032 56.287 -0.426 0.000 0.973 171 K CB 0.636 32.900 32.500 -0.394 0.000 0.957 171 K HN 0.691 nan 8.250 nan 0.000 0.474 172 Q N 0.060 119.725 119.800 -0.225 0.000 2.237 172 Q HA 0.060 4.398 4.340 -0.002 0.000 0.219 172 Q C 1.325 177.257 176.000 -0.113 0.000 0.999 172 Q CA -0.250 55.476 55.803 -0.128 0.000 0.959 172 Q CB 0.651 29.324 28.738 -0.108 0.000 1.173 172 Q HN 0.707 nan 8.270 nan 0.000 0.527 173 S N 0.104 115.760 115.700 -0.072 0.000 2.507 173 S HA -0.124 4.345 4.470 -0.002 0.000 0.235 173 S C 0.978 175.541 174.600 -0.062 0.000 0.988 173 S CA 1.167 59.331 58.200 -0.059 0.000 0.944 173 S CB -0.258 62.919 63.200 -0.038 0.000 0.762 173 S HN 0.739 nan 8.310 nan 0.000 0.526 174 N N 1.617 120.275 118.700 -0.070 0.000 2.270 174 N HA 0.050 4.789 4.740 -0.002 0.000 0.198 174 N C 0.375 175.831 175.510 -0.091 0.000 1.117 174 N CA 0.341 53.352 53.050 -0.066 0.000 0.845 174 N CB -1.053 37.404 38.487 -0.050 0.000 0.980 174 N HN 0.610 nan 8.380 nan 0.000 0.486 175 N N -0.684 117.940 118.700 -0.126 0.000 2.948 175 N HA -0.172 4.567 4.740 -0.002 0.000 0.239 175 N C -1.015 174.377 175.510 -0.196 0.000 0.954 175 N CA 0.700 53.653 53.050 -0.163 0.000 0.941 175 N CB -0.528 37.883 38.487 -0.126 0.000 1.101 175 N HN 0.465 nan 8.380 nan 0.000 0.579 176 K N -0.392 119.900 120.400 -0.180 0.000 2.288 176 K HA 0.423 4.742 4.320 -0.002 0.000 0.234 176 K C -0.662 175.724 176.600 -0.356 0.000 1.037 176 K CA -0.455 55.742 56.287 -0.150 0.000 0.914 176 K CB 0.622 33.093 32.500 -0.048 0.000 1.197 176 K HN 0.008 nan 8.250 nan 0.000 0.471 177 Y N -0.217 119.807 120.300 -0.459 0.000 2.419 177 Y HA 0.519 5.068 4.550 -0.002 0.000 0.328 177 Y C -0.070 175.290 175.900 -0.899 0.000 1.162 177 Y CA -0.581 57.069 58.100 -0.752 0.000 1.174 177 Y CB 1.990 39.799 38.460 -1.084 0.000 1.228 177 Y HN 0.585 nan 8.280 nan 0.000 0.473 178 A N 1.215 123.879 122.820 -0.260 0.000 2.449 178 A HA 0.955 5.273 4.320 -0.002 0.000 0.302 178 A C -1.422 176.287 177.584 0.208 0.000 1.048 178 A CA -0.276 51.773 52.037 0.019 0.000 0.708 178 A CB 1.243 20.261 19.000 0.029 0.000 1.274 178 A HN 0.914 nan 8.150 nan 0.000 0.410 179 A N 0.612 123.628 122.820 0.327 0.000 2.594 179 A HA 0.950 5.269 4.320 -0.002 0.000 0.291 179 A C -0.342 177.337 177.584 0.159 0.000 1.105 179 A CA 0.084 52.270 52.037 0.248 0.000 0.694 179 A CB 1.330 20.506 19.000 0.293 0.000 1.291 179 A HN 2.192 nan 8.150 nan 0.000 0.410 180 S N -0.404 115.370 115.700 0.123 0.000 2.595 180 S HA 0.861 5.329 4.470 -0.002 0.000 0.281 180 S C -0.626 173.998 174.600 0.040 0.000 1.117 180 S CA -0.548 57.672 58.200 0.034 0.000 0.873 180 S CB 1.701 64.903 63.200 0.004 0.000 1.108 180 S HN 1.552 nan 8.310 nan 0.000 0.477 181 S N 0.433 116.101 115.700 -0.053 0.000 2.571 181 S HA 0.693 5.162 4.470 -0.002 0.000 0.284 181 S C -2.099 172.553 174.600 0.087 0.000 1.128 181 S CA -0.544 57.748 58.200 0.153 0.000 0.970 181 S CB 0.554 63.932 63.200 0.297 0.000 1.039 181 S HN 0.604 nan 8.310 nan 0.000 0.485 182 Y N 3.187 123.620 120.300 0.222 0.000 2.341 182 Y HA 0.605 5.153 4.550 -0.002 0.000 0.338 182 Y C -0.347 175.389 175.900 -0.273 0.000 0.965 182 Y CA -0.881 57.232 58.100 0.021 0.000 1.108 182 Y CB 1.610 40.061 38.460 -0.016 0.000 1.180 182 Y HN 0.528 nan 8.280 nan 0.000 0.458 183 L N 3.293 124.201 121.223 -0.526 0.000 2.280 183 L HA 0.576 4.914 4.340 -0.002 0.000 0.287 183 L C -0.522 176.083 176.870 -0.441 0.000 1.023 183 L CA -0.187 54.176 54.840 -0.795 0.000 0.819 183 L CB 1.006 42.096 42.059 -1.616 0.000 1.212 183 L HN 0.495 nan 8.230 nan 0.000 0.420 184 S N 6.173 121.701 115.700 -0.286 0.000 2.475 184 S HA 0.718 5.186 4.470 -0.002 0.000 0.281 184 S C -0.315 174.174 174.600 -0.186 0.000 1.198 184 S CA -0.422 57.658 58.200 -0.199 0.000 1.063 184 S CB 0.538 63.661 63.200 -0.128 0.000 0.972 184 S HN 0.549 nan 8.310 nan 0.000 0.486 185 L N 1.998 123.118 121.223 -0.170 0.000 2.350 185 L HA 0.574 4.913 4.340 -0.002 0.000 0.260 185 L C 0.574 177.422 176.870 -0.036 0.000 1.015 185 L CA -1.073 53.709 54.840 -0.096 0.000 0.821 185 L CB 2.169 44.154 42.059 -0.123 0.000 1.370 185 L HN 0.614 nan 8.230 nan 0.000 0.416 186 T N -2.862 111.707 114.554 0.025 0.000 2.899 186 T HA 0.231 4.580 4.350 -0.002 0.000 0.295 186 T C -2.068 172.691 174.700 0.099 0.000 1.033 186 T CA -1.533 60.594 62.100 0.045 0.000 1.084 186 T CB 1.255 70.156 68.868 0.056 0.000 0.979 186 T HN 0.322 nan 8.240 nan 0.000 0.532 187 P HA -0.082 nan 4.420 nan 0.000 0.218 187 P C 1.155 178.578 177.300 0.206 0.000 1.148 187 P CA 1.017 64.219 63.100 0.170 0.000 0.822 187 P CB 0.068 31.837 31.700 0.115 0.000 0.784 188 E N -0.464 119.818 120.200 0.137 0.000 2.072 188 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 188 E C 2.170 178.861 176.600 0.151 0.000 0.985 188 E CA 1.144 57.612 56.400 0.113 0.000 0.801 188 E CB -0.821 28.924 29.700 0.075 0.000 0.750 188 E HN 0.376 nan 8.360 nan 0.000 0.452 189 Q N -0.347 119.574 119.800 0.202 0.000 2.050 189 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 189 Q C 1.975 178.262 176.000 0.477 0.000 0.980 189 Q CA 1.320 57.315 55.803 0.319 0.000 0.840 189 Q CB -0.405 28.509 28.738 0.294 0.000 0.898 189 Q HN 0.519 nan 8.270 nan 0.000 0.424 190 W N 1.825 123.228 121.300 0.172 0.000 2.338 190 W HA -0.226 4.433 4.660 -0.002 0.000 0.304 190 W C 1.090 177.750 176.519 0.235 0.000 1.212 190 W CA 1.214 58.654 57.345 0.158 0.000 1.264 190 W CB 0.086 29.549 29.460 0.006 0.000 1.142 190 W HN 0.045 nan 8.180 nan 0.000 0.512 191 K N 0.184 120.574 120.400 -0.017 0.000 2.365 191 K HA -0.070 4.249 4.320 -0.002 0.000 0.197 191 K C 2.053 178.576 176.600 -0.130 0.000 1.042 191 K CA 1.254 57.418 56.287 -0.204 0.000 0.987 191 K CB -0.094 32.375 32.500 -0.052 0.000 0.779 191 K HN 0.057 nan 8.250 nan 0.000 0.484 192 S N -0.283 115.393 115.700 -0.039 0.000 2.593 192 S HA 0.033 4.501 4.470 -0.002 0.000 0.217 192 S C 0.181 174.601 174.600 -0.300 0.000 0.966 192 S CA -0.260 57.853 58.200 -0.144 0.000 0.914 192 S CB -0.178 62.930 63.200 -0.153 0.000 0.776 192 S HN 0.196 nan 8.310 nan 0.000 0.523 193 H N 0.012 119.035 119.070 -0.079 0.000 2.616 193 H HA 0.583 5.138 4.556 -0.002 0.000 0.353 193 H C 0.960 176.184 175.328 -0.173 0.000 1.170 193 H CA -1.071 54.898 56.048 -0.132 0.000 1.212 193 H CB 0.913 30.541 29.762 -0.223 0.000 1.653 193 H HN -0.174 nan 8.280 nan 0.000 0.537 194 R N 0.483 120.968 120.500 -0.025 0.000 2.115 194 R HA 0.040 4.378 4.340 -0.002 0.000 0.226 194 R C -0.060 176.204 176.300 -0.060 0.000 1.100 194 R CA 0.890 56.954 56.100 -0.060 0.000 0.980 194 R CB -0.173 30.102 30.300 -0.043 0.000 0.875 194 R HN 0.729 nan 8.270 nan 0.000 0.445 195 S N -2.166 113.503 115.700 -0.050 0.000 2.595 195 S HA 0.502 4.971 4.470 -0.002 0.000 0.270 195 S C -1.426 173.172 174.600 -0.003 0.000 1.145 195 S CA -0.991 57.226 58.200 0.027 0.000 0.825 195 S CB 1.289 64.514 63.200 0.042 0.000 1.107 195 S HN 0.067 nan 8.310 nan 0.000 0.461 196 Y N 0.015 120.427 120.300 0.186 0.000 2.536 196 Y HA 0.764 5.313 4.550 -0.002 0.000 0.347 196 Y C 0.149 176.177 175.900 0.214 0.000 1.000 196 Y CA -0.449 57.791 58.100 0.233 0.000 1.051 196 Y CB 2.826 41.513 38.460 0.378 0.000 1.259 196 Y HN 0.849 nan 8.280 nan 0.000 0.468 197 S N 1.075 116.981 115.700 0.344 0.000 2.536 197 S HA 0.399 4.868 4.470 -0.002 0.000 0.287 197 S C -1.558 173.056 174.600 0.023 0.000 1.101 197 S CA -0.639 57.652 58.200 0.152 0.000 0.950 197 S CB 1.557 64.788 63.200 0.051 0.000 1.056 197 S HN 0.731 nan 8.310 nan 0.000 0.481 198 c N 3.769 122.222 118.600 -0.245 0.000 2.273 198 c HA 0.546 5.115 4.570 -0.002 0.000 0.328 198 c C -0.445 173.393 174.090 -0.421 0.000 1.275 198 c CA -0.289 55.620 56.329 -0.699 0.000 1.704 198 c CB -0.536 41.449 42.510 -0.875 0.000 2.326 198 c HN 0.855 nan 8.230 nan 0.000 0.517 199 Q N 4.357 123.917 119.800 -0.400 0.000 2.348 199 Q HA 0.550 4.889 4.340 -0.002 0.000 0.265 199 Q C -1.053 174.796 176.000 -0.252 0.000 0.998 199 Q CA -0.422 55.233 55.803 -0.247 0.000 0.831 199 Q CB 2.145 30.788 28.738 -0.157 0.000 1.251 199 Q HN 0.637 nan 8.270 nan 0.000 0.456 200 V N 2.734 122.518 119.914 -0.218 0.000 2.357 200 V HA 0.357 4.476 4.120 -0.002 0.000 0.284 200 V C -0.151 175.850 176.094 -0.156 0.000 1.018 200 V CA -0.500 61.673 62.300 -0.213 0.000 0.841 200 V CB 1.742 33.416 31.823 -0.248 0.000 0.991 200 V HN 0.729 nan 8.190 nan 0.000 0.437 201 T N 4.754 119.229 114.554 -0.133 0.000 2.771 201 T HA 0.443 4.791 4.350 -0.002 0.000 0.281 201 T C -0.620 174.043 174.700 -0.061 0.000 0.982 201 T CA -0.236 61.812 62.100 -0.087 0.000 0.978 201 T CB 0.352 69.173 68.868 -0.078 0.000 0.930 201 T HN 0.749 nan 8.240 nan 0.000 0.447 202 H N 3.117 122.092 119.070 -0.158 0.000 3.018 202 H HA 0.141 4.695 4.556 -0.002 0.000 0.334 202 H C -0.526 174.744 175.328 -0.096 0.000 0.983 202 H CA -0.443 55.508 56.048 -0.163 0.000 1.363 202 H CB 0.785 30.421 29.762 -0.209 0.000 1.668 202 H HN 0.671 nan 8.280 nan 0.000 0.513 203 E N 3.599 123.536 120.200 -0.438 0.000 2.297 203 E HA -0.204 4.145 4.350 -0.002 0.000 0.228 203 E C 0.969 177.476 176.600 -0.153 0.000 1.213 203 E CA 1.119 57.325 56.400 -0.324 0.000 0.712 203 E CB -1.825 27.635 29.700 -0.400 0.000 1.202 203 E HN 1.130 nan 8.360 nan 0.000 0.376 204 G N -0.832 107.900 108.800 -0.113 0.000 2.168 204 G HA2 -0.362 3.596 3.960 -0.002 0.000 0.263 204 G HA3 -0.362 3.596 3.960 -0.002 0.000 0.263 204 G C 0.261 175.132 174.900 -0.048 0.000 0.977 204 G CA 0.686 45.744 45.100 -0.070 0.000 0.659 204 G HN 0.439 nan 8.290 nan 0.000 0.533 205 S N 0.173 115.849 115.700 -0.040 0.000 2.454 205 S HA 0.683 5.152 4.470 -0.002 0.000 0.306 205 S C 0.095 174.680 174.600 -0.025 0.000 1.100 205 S CA -0.212 57.976 58.200 -0.020 0.000 1.087 205 S CB 1.878 65.081 63.200 0.004 0.000 1.019 205 S HN 0.346 nan 8.310 nan 0.000 0.480 206 T N 2.832 117.364 114.554 -0.036 0.000 2.767 206 T HA 0.489 4.838 4.350 -0.002 0.000 0.284 206 T C -0.362 174.303 174.700 -0.059 0.000 0.973 206 T CA -0.419 61.648 62.100 -0.055 0.000 0.996 206 T CB 0.939 69.773 68.868 -0.057 0.000 0.927 206 T HN 0.314 nan 8.240 nan 0.000 0.456 207 V N 3.463 123.328 119.914 -0.081 0.000 2.483 207 V HA 0.519 4.637 4.120 -0.002 0.000 0.295 207 V C 0.064 176.092 176.094 -0.110 0.000 1.035 207 V CA -0.751 61.497 62.300 -0.086 0.000 0.896 207 V CB 1.718 33.484 31.823 -0.094 0.000 0.986 207 V HN 0.867 nan 8.190 nan 0.000 0.447 208 E N 3.731 123.875 120.200 -0.094 0.000 2.248 208 E HA 0.575 4.924 4.350 -0.002 0.000 0.267 208 E C -1.340 175.204 176.600 -0.093 0.000 0.877 208 E CA -0.879 55.460 56.400 -0.103 0.000 0.759 208 E CB 1.551 31.206 29.700 -0.075 0.000 1.182 208 E HN 0.430 nan 8.360 nan 0.000 0.418 209 K N 1.969 122.303 120.400 -0.111 0.000 2.375 209 K HA 0.521 4.840 4.320 -0.002 0.000 0.249 209 K C -1.168 175.410 176.600 -0.035 0.000 0.942 209 K CA -0.765 55.473 56.287 -0.081 0.000 0.806 209 K CB 2.193 34.626 32.500 -0.112 0.000 1.227 209 K HN 0.538 nan 8.250 nan 0.000 0.430 210 T N 0.679 115.238 114.554 0.009 0.000 2.893 210 T HA 0.582 4.931 4.350 -0.002 0.000 0.293 210 T C -0.629 174.142 174.700 0.117 0.000 1.027 210 T CA -0.756 61.390 62.100 0.076 0.000 0.988 210 T CB 1.608 70.510 68.868 0.057 0.000 1.043 210 T HN 0.369 nan 8.240 nan 0.000 0.461 211 V N -0.463 119.585 119.914 0.223 0.000 2.962 211 V HA 1.054 5.173 4.120 -0.002 0.000 0.313 211 V C -0.617 175.690 176.094 0.356 0.000 1.099 211 V CA -1.337 61.134 62.300 0.285 0.000 0.971 211 V CB 1.520 33.549 31.823 0.344 0.000 1.028 211 V HN 1.123 nan 8.190 nan 0.000 0.430 212 A N 3.433 126.416 122.820 0.272 0.000 2.365 212 A HA 0.939 5.258 4.320 -0.002 0.000 0.318 212 A C -1.636 175.957 177.584 0.016 0.000 1.091 212 A CA -1.781 50.306 52.037 0.083 0.000 0.763 212 A CB 1.681 20.699 19.000 0.030 0.000 1.248 212 A HN 0.716 nan 8.150 nan 0.000 0.442 213 P HA -0.075 nan 4.420 nan 0.000 0.219 213 P C 0.820 178.086 177.300 -0.057 0.000 1.146 213 P CA 1.157 63.975 63.100 -0.470 0.000 0.808 213 P CB -0.259 30.849 31.700 -0.985 0.000 0.779 214 T N 0.000 114.517 114.554 -0.062 0.000 3.816 214 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 214 T CA 0.000 62.101 62.100 0.001 0.000 1.349 214 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658