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 2g5b_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGERVT MTcKSSQSLR NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTE FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR N 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.814 40.800 0.023 0.000 0.688 2 I N 2.496 123.086 120.570 0.034 0.000 2.471 2 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 2 I C 0.120 176.256 176.117 0.032 0.000 1.079 2 I CA -0.599 60.725 61.300 0.040 0.000 1.398 2 I CB 1.603 39.635 38.000 0.055 0.000 1.403 2 I HN -0.123 nan 8.210 nan 0.000 0.530 3 V N 7.766 127.702 119.914 0.036 0.000 2.432 3 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 3 V C 0.362 176.483 176.094 0.045 0.000 1.043 3 V CA -0.401 61.923 62.300 0.039 0.000 0.925 3 V CB 1.265 33.112 31.823 0.040 0.000 0.985 3 V HN 0.564 nan 8.190 nan 0.000 0.466 4 M N 4.579 124.207 119.600 0.047 0.000 2.383 4 M HA 0.564 5.044 4.480 -0.000 0.000 0.325 4 M C -0.244 176.099 176.300 0.072 0.000 1.092 4 M CA -0.275 55.056 55.300 0.051 0.000 0.961 4 M CB 1.703 34.322 32.600 0.032 0.000 1.672 4 M HN 0.755 nan 8.290 nan 0.000 0.438 5 S N 3.073 118.821 115.700 0.079 0.000 2.548 5 S HA 0.764 5.234 4.470 -0.000 0.000 0.276 5 S C -1.143 173.519 174.600 0.105 0.000 1.129 5 S CA -0.884 57.370 58.200 0.088 0.000 0.931 5 S CB 2.525 65.772 63.200 0.077 0.000 1.068 5 S HN 0.688 nan 8.310 nan 0.000 0.480 6 Q N 0.997 120.866 119.800 0.115 0.000 2.387 6 Q HA 0.793 5.133 4.340 -0.000 0.000 0.273 6 Q C -1.159 174.917 176.000 0.126 0.000 1.089 6 Q CA -0.919 54.970 55.803 0.144 0.000 0.824 6 Q CB 2.274 31.113 28.738 0.167 0.000 1.367 6 Q HN 0.747 nan 8.270 nan 0.000 0.443 7 S N 1.177 116.960 115.700 0.140 0.000 2.536 7 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 7 S C -2.715 171.946 174.600 0.101 0.000 1.134 7 S CA -1.315 56.946 58.200 0.103 0.000 0.897 7 S CB 1.577 64.828 63.200 0.085 0.000 1.094 7 S HN 0.385 nan 8.310 nan 0.000 0.473 8 P HA 0.398 nan 4.420 nan 0.000 0.281 8 P C 0.276 177.613 177.300 0.060 0.000 1.281 8 P CA -0.482 62.653 63.100 0.058 0.000 0.811 8 P CB 0.851 32.576 31.700 0.041 0.000 1.154 9 S N -0.756 114.973 115.700 0.048 0.000 2.383 9 S HA -0.017 4.453 4.470 -0.000 0.000 0.227 9 S C 1.109 175.732 174.600 0.039 0.000 1.026 9 S CA 1.320 59.546 58.200 0.042 0.000 0.981 9 S CB -0.407 62.814 63.200 0.034 0.000 0.818 9 S HN 0.811 nan 8.310 nan 0.000 0.472 10 S N -0.139 115.585 115.700 0.039 0.000 2.588 10 S HA 0.727 5.197 4.470 -0.000 0.000 0.269 10 S C -1.290 173.334 174.600 0.040 0.000 1.157 10 S CA -1.169 57.057 58.200 0.043 0.000 0.824 10 S CB 1.528 64.752 63.200 0.040 0.000 1.126 10 S HN 0.524 nan 8.310 nan 0.000 0.464 11 L N -1.341 119.909 121.223 0.045 0.000 2.653 11 L HA 1.009 5.349 4.340 -0.000 0.000 0.257 11 L C -1.112 175.788 176.870 0.049 0.000 0.969 11 L CA -1.185 53.677 54.840 0.037 0.000 0.869 11 L CB 1.195 43.267 42.059 0.022 0.000 1.439 11 L HN 1.147 nan 8.230 nan 0.000 0.414 12 A N 1.882 124.733 122.820 0.052 0.000 2.355 12 A HA 0.967 5.287 4.320 -0.000 0.000 0.324 12 A C -0.974 176.637 177.584 0.044 0.000 1.117 12 A CA -0.694 51.385 52.037 0.070 0.000 0.785 12 A CB 2.049 21.116 19.000 0.111 0.000 1.254 12 A HN 0.691 nan 8.150 nan 0.000 0.453 13 V N 0.576 120.510 119.914 0.034 0.000 3.087 13 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 13 V C 0.053 176.145 176.094 -0.003 0.000 1.187 13 V CA -0.619 61.684 62.300 0.006 0.000 0.999 13 V CB 2.533 34.343 31.823 -0.021 0.000 1.049 13 V HN 0.955 nan 8.190 nan 0.000 0.431 14 S N 2.087 117.779 115.700 -0.015 0.000 2.586 14 S HA 0.679 5.149 4.470 -0.000 0.000 0.274 14 S C 0.378 174.956 174.600 -0.038 0.000 1.281 14 S CA -0.034 58.149 58.200 -0.028 0.000 1.035 14 S CB 1.514 64.699 63.200 -0.025 0.000 0.962 14 S HN 1.169 nan 8.310 nan 0.000 0.512 15 A N 1.508 124.302 122.820 -0.042 0.000 2.555 15 A HA 0.465 4.785 4.320 -0.000 0.000 0.233 15 A C 1.550 179.106 177.584 -0.047 0.000 1.060 15 A CA 0.442 52.452 52.037 -0.045 0.000 0.759 15 A CB -0.982 17.994 19.000 -0.041 0.000 0.995 15 A HN 1.825 nan 8.150 nan 0.000 0.506 16 G N 0.967 109.733 108.800 -0.056 0.000 2.225 16 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 16 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 16 G C 0.113 174.975 174.900 -0.064 0.000 0.988 16 G CA 0.694 45.760 45.100 -0.057 0.000 0.625 16 G HN 0.912 nan 8.290 nan 0.000 0.527 17 E N -0.071 120.089 120.200 -0.067 0.000 2.280 17 E HA 0.550 4.900 4.350 -0.000 0.000 0.261 17 E C 0.571 177.115 176.600 -0.094 0.000 1.088 17 E CA -0.886 55.473 56.400 -0.068 0.000 0.915 17 E CB 0.968 30.636 29.700 -0.053 0.000 1.141 17 E HN 0.403 nan 8.360 nan 0.000 0.433 18 R N 0.619 121.065 120.500 -0.090 0.000 2.459 18 R HA 0.394 4.734 4.340 -0.000 0.000 0.281 18 R C -1.316 174.914 176.300 -0.116 0.000 1.050 18 R CA -0.292 55.740 56.100 -0.113 0.000 1.055 18 R CB 0.706 30.949 30.300 -0.094 0.000 1.045 18 R HN 0.240 nan 8.270 nan 0.000 0.495 19 V N 2.805 122.626 119.914 -0.154 0.000 2.808 19 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 19 V C -0.781 175.207 176.094 -0.176 0.000 1.099 19 V CA -0.691 61.517 62.300 -0.154 0.000 0.920 19 V CB 2.197 33.908 31.823 -0.186 0.000 1.014 19 V HN 1.048 nan 8.190 nan 0.000 0.425 20 T N 2.407 116.880 114.554 -0.135 0.000 2.886 20 T HA 0.863 5.213 4.350 -0.000 0.000 0.292 20 T C -0.793 173.849 174.700 -0.097 0.000 1.012 20 T CA -0.772 61.248 62.100 -0.134 0.000 0.982 20 T CB 1.873 70.688 68.868 -0.087 0.000 1.018 20 T HN 0.761 nan 8.240 nan 0.000 0.451 21 M N 0.765 120.300 119.600 -0.107 0.000 2.572 21 M HA 0.725 5.205 4.480 -0.000 0.000 0.299 21 M C -1.169 175.212 176.300 0.135 0.000 1.205 21 M CA -0.771 54.533 55.300 0.006 0.000 0.876 21 M CB 2.359 34.966 32.600 0.012 0.000 1.728 21 M HN 0.478 nan 8.290 nan 0.000 0.458 22 T N 0.971 115.659 114.554 0.222 0.000 2.918 22 T HA 0.630 4.980 4.350 -0.000 0.000 0.286 22 T C -1.332 173.591 174.700 0.372 0.000 1.026 22 T CA -0.551 61.725 62.100 0.294 0.000 1.031 22 T CB 1.722 70.693 68.868 0.171 0.000 1.046 22 T HN 0.831 nan 8.240 nan 0.000 0.479 23 c N 3.113 121.940 118.600 0.379 0.000 2.551 23 c HA 0.753 5.323 4.570 -0.000 0.000 0.332 23 c C -0.963 173.285 174.090 0.262 0.000 1.139 23 c CA -0.794 55.685 56.329 0.251 0.000 1.328 23 c CB 0.367 42.916 42.510 0.066 0.000 1.903 23 c HN 1.003 nan 8.230 nan 0.000 0.459 24 K N 3.877 124.387 120.400 0.183 0.000 2.324 24 K HA 0.729 5.049 4.320 -0.000 0.000 0.253 24 K C -0.328 176.360 176.600 0.146 0.000 0.932 24 K CA -0.037 56.351 56.287 0.168 0.000 0.799 24 K CB 1.723 34.289 32.500 0.110 0.000 1.154 24 K HN 0.893 nan 8.250 nan 0.000 0.425 25 S N 1.118 116.919 115.700 0.169 0.000 2.578 25 S HA 0.148 4.618 4.470 -0.000 0.000 0.301 25 S C 0.765 175.414 174.600 0.082 0.000 1.091 25 S CA -0.560 57.712 58.200 0.120 0.000 1.032 25 S CB 1.594 64.884 63.200 0.150 0.000 1.064 25 S HN 0.663 nan 8.310 nan 0.000 0.508 26 S N 0.271 116.006 115.700 0.058 0.000 2.603 26 S HA 0.086 4.556 4.470 -0.000 0.000 0.229 26 S C 0.381 175.000 174.600 0.031 0.000 0.972 26 S CA 0.216 58.441 58.200 0.042 0.000 0.935 26 S CB -0.994 62.229 63.200 0.038 0.000 0.769 26 S HN 0.991 nan 8.310 nan 0.000 0.536 27 Q N -1.000 118.818 119.800 0.029 0.000 2.702 27 Q HA 0.506 4.846 4.340 -0.000 0.000 0.289 27 Q C -0.951 175.034 176.000 -0.025 0.000 0.923 27 Q CA -0.848 54.953 55.803 -0.003 0.000 0.787 27 Q CB 0.549 29.279 28.738 -0.013 0.000 1.476 27 Q HN -0.019 nan 8.270 nan 0.000 0.402 28 S N 0.634 116.291 115.700 -0.071 0.000 2.552 28 S HA 0.230 4.700 4.470 -0.000 0.000 0.289 28 S C 0.027 174.478 174.600 -0.247 0.000 1.304 28 S CA 0.001 58.144 58.200 -0.094 0.000 1.063 28 S CB -0.055 63.078 63.200 -0.112 0.000 0.848 28 S HN 0.482 nan 8.310 nan 0.000 0.499 29 L N 4.015 125.182 121.223 -0.094 0.000 2.694 29 L HA 0.543 4.883 4.340 -0.000 0.000 0.198 29 L C 0.716 177.580 176.870 -0.009 0.000 1.903 29 L CA -1.414 53.348 54.840 -0.131 0.000 2.945 29 L CB -0.327 41.796 42.059 0.108 0.000 2.882 29 L HN 0.649 nan 8.230 nan 0.000 0.702 30 R N 1.165 121.593 120.500 -0.120 0.000 2.414 30 R HA -0.234 4.106 4.340 -0.000 0.000 0.286 30 R C -0.834 175.386 176.300 -0.133 0.000 0.950 30 R CA 0.501 56.400 56.100 -0.335 0.000 1.012 30 R CB -1.034 28.692 30.300 -0.957 0.000 0.813 30 R HN 0.475 nan 8.270 nan 0.000 0.424 31 N N 1.083 119.721 118.700 -0.102 0.000 2.420 31 N HA 0.099 4.839 4.740 -0.000 0.000 0.249 31 N C -1.021 174.476 175.510 -0.022 0.000 1.033 31 N CA -0.226 52.880 53.050 0.094 0.000 0.944 31 N CB 0.517 39.177 38.487 0.288 0.000 1.113 31 N HN 0.374 nan 8.380 nan 0.000 0.502 32 Y N 2.650 123.044 120.300 0.157 0.000 2.734 32 Y HA 0.129 4.679 4.550 -0.000 0.000 0.353 32 Y C -0.080 175.791 175.900 -0.048 0.000 1.244 32 Y CA -0.089 58.107 58.100 0.160 0.000 1.950 32 Y CB -0.027 38.557 38.460 0.208 0.000 2.028 32 Y HN 0.363 nan 8.280 nan 0.000 0.421 33 L N 1.843 122.970 121.223 -0.160 0.000 2.356 33 L HA 0.844 5.184 4.340 -0.000 0.000 0.277 33 L C -0.840 175.881 176.870 -0.249 0.000 0.996 33 L CA -0.500 54.077 54.840 -0.438 0.000 0.822 33 L CB 1.269 42.606 42.059 -1.203 0.000 1.256 33 L HN 0.302 nan 8.230 nan 0.000 0.413 34 A N 4.569 127.247 122.820 -0.236 0.000 2.374 34 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 34 A C -2.079 175.363 177.584 -0.238 0.000 1.094 34 A CA -0.514 51.436 52.037 -0.145 0.000 0.765 34 A CB 1.026 19.981 19.000 -0.075 0.000 1.268 34 A HN 0.747 nan 8.150 nan 0.000 0.438 35 W N 0.779 122.037 121.300 -0.069 0.000 2.475 35 W HA 0.637 5.297 4.660 -0.000 0.000 0.317 35 W C -1.123 175.348 176.519 -0.081 0.000 1.046 35 W CA 0.108 57.496 57.345 0.072 0.000 1.215 35 W CB 1.300 30.832 29.460 0.121 0.000 1.335 35 W HN 0.598 nan 8.180 nan 0.000 0.471 36 Y N 1.507 122.067 120.300 0.433 0.000 2.446 36 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 36 Y C 0.108 176.156 175.900 0.247 0.000 1.055 36 Y CA -1.278 56.999 58.100 0.295 0.000 1.101 36 Y CB 1.942 40.561 38.460 0.266 0.000 1.221 36 Y HN 0.296 nan 8.280 nan 0.000 0.460 37 Q N 2.819 122.740 119.800 0.202 0.000 2.333 37 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 37 Q C -1.567 174.396 176.000 -0.061 0.000 1.012 37 Q CA -0.882 54.857 55.803 -0.106 0.000 0.824 37 Q CB 1.791 30.423 28.738 -0.175 0.000 1.290 37 Q HN 0.815 nan 8.270 nan 0.000 0.449 38 Q N 4.173 123.901 119.800 -0.120 0.000 2.347 38 Q HA 0.337 4.677 4.340 -0.000 0.000 0.265 38 Q C -1.269 174.688 176.000 -0.072 0.000 1.024 38 Q CA -0.475 55.309 55.803 -0.032 0.000 0.731 38 Q CB 1.260 30.047 28.738 0.083 0.000 1.245 38 Q HN 0.526 nan 8.270 nan 0.000 0.472 39 K N 3.186 123.552 120.400 -0.057 0.000 2.102 39 K HA 0.392 4.712 4.320 -0.000 0.000 0.244 39 K C -2.417 174.174 176.600 -0.016 0.000 1.021 39 K CA -1.782 54.483 56.287 -0.037 0.000 0.913 39 K CB 0.331 32.818 32.500 -0.022 0.000 1.062 39 K HN 0.424 nan 8.250 nan 0.000 0.485 40 P HA -0.045 nan 4.420 nan 0.000 0.264 40 P C 0.388 177.686 177.300 -0.005 0.000 1.193 40 P CA 0.875 63.974 63.100 -0.001 0.000 0.763 40 P CB 0.412 32.112 31.700 0.000 0.000 0.810 41 G N 1.751 110.549 108.800 -0.003 0.000 2.189 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 41 G C 0.135 175.027 174.900 -0.013 0.000 0.975 41 G CA 0.032 45.128 45.100 -0.008 0.000 0.644 41 G HN 0.580 nan 8.290 nan 0.000 0.537 42 Q N -0.140 119.651 119.800 -0.015 0.000 2.240 42 Q HA 0.667 5.007 4.340 -0.000 0.000 0.260 42 Q C -0.007 175.977 176.000 -0.026 0.000 1.018 42 Q CA -0.552 55.239 55.803 -0.019 0.000 0.898 42 Q CB 1.536 30.264 28.738 -0.017 0.000 1.301 42 Q HN 0.215 nan 8.270 nan 0.000 0.469 43 S N 1.490 117.173 115.700 -0.029 0.000 2.603 43 S HA 0.315 4.785 4.470 -0.000 0.000 0.268 43 S C -2.232 172.351 174.600 -0.028 0.000 1.317 43 S CA -0.947 57.229 58.200 -0.040 0.000 1.012 43 S CB 0.349 63.528 63.200 -0.035 0.000 0.926 43 S HN 0.341 nan 8.310 nan 0.000 0.539 44 P HA 0.198 nan 4.420 nan 0.000 0.269 44 P C -0.777 176.576 177.300 0.088 0.000 1.215 44 P CA -0.199 62.910 63.100 0.014 0.000 0.780 44 P CB 0.401 32.057 31.700 -0.072 0.000 0.898 45 K N 2.600 123.082 120.400 0.136 0.000 2.397 45 K HA 0.384 4.704 4.320 -0.000 0.000 0.253 45 K C -1.068 175.611 176.600 0.131 0.000 0.932 45 K CA -0.986 55.366 56.287 0.109 0.000 0.795 45 K CB 1.003 33.514 32.500 0.018 0.000 1.159 45 K HN 0.246 nan 8.250 nan 0.000 0.424 46 L N 5.739 127.007 121.223 0.076 0.000 2.462 46 L HA 0.102 4.442 4.340 -0.000 0.000 0.272 46 L C -0.103 176.693 176.870 -0.124 0.000 1.166 46 L CA 0.622 55.365 54.840 -0.161 0.000 0.880 46 L CB 0.316 42.276 42.059 -0.165 0.000 1.142 46 L HN 0.899 nan 8.230 nan 0.000 0.473 47 L N 5.215 126.360 121.223 -0.131 0.000 2.526 47 L HA 0.378 4.718 4.340 -0.000 0.000 0.210 47 L C 0.092 176.967 176.870 0.010 0.000 1.048 47 L CA 0.131 54.932 54.840 -0.066 0.000 0.852 47 L CB 0.330 42.364 42.059 -0.042 0.000 1.128 47 L HN 0.508 nan 8.230 nan 0.000 0.482 48 I N -0.858 119.747 120.570 0.059 0.000 2.752 48 I HA 0.270 4.440 4.170 -0.000 0.000 0.295 48 I C -1.425 174.772 176.117 0.133 0.000 1.219 48 I CA -0.861 60.511 61.300 0.119 0.000 1.030 48 I CB 2.404 40.532 38.000 0.213 0.000 1.259 48 I HN -0.077 nan 8.210 nan 0.000 0.423 49 Y N 1.677 121.922 120.300 -0.092 0.000 2.638 49 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 49 Y C -0.753 175.148 175.900 0.001 0.000 1.084 49 Y CA -1.878 56.119 58.100 -0.172 0.000 1.068 49 Y CB 0.537 38.743 38.460 -0.424 0.000 1.294 49 Y HN 0.618 nan 8.280 nan 0.000 0.480 50 W N 0.975 122.238 121.300 -0.061 0.000 4.849 50 W HA -0.244 4.416 4.660 -0.000 0.000 0.358 50 W C 1.221 177.681 176.519 -0.098 0.000 1.331 50 W CA 2.552 59.787 57.345 -0.183 0.000 0.844 50 W CB -1.994 27.335 29.460 -0.218 0.000 2.434 50 W HN 1.651 nan 8.180 nan 0.000 1.458 51 A N -2.394 120.520 122.820 0.157 0.000 3.292 51 A HA -0.413 3.907 4.320 -0.000 0.000 0.241 51 A C 1.715 179.456 177.584 0.261 0.000 0.569 51 A CA 4.043 56.228 52.037 0.247 0.000 1.149 51 A CB -1.958 17.285 19.000 0.405 0.000 1.321 51 A HN 1.447 nan 8.150 nan 0.000 0.679 52 S N -2.818 112.967 115.700 0.141 0.000 2.728 52 S HA 0.390 4.860 4.470 -0.000 0.000 0.257 52 S C 0.346 174.929 174.600 -0.027 0.000 1.060 52 S CA 0.896 59.143 58.200 0.077 0.000 1.126 52 S CB 0.077 63.324 63.200 0.078 0.000 1.099 52 S HN 0.856 nan 8.310 nan 0.000 0.617 53 T N 3.480 117.940 114.554 -0.157 0.000 2.794 53 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 53 T C -0.202 174.263 174.700 -0.391 0.000 0.949 53 T CA -0.223 61.666 62.100 -0.353 0.000 1.101 53 T CB 0.898 69.342 68.868 -0.706 0.000 0.905 53 T HN 0.377 nan 8.240 nan 0.000 0.516 54 R N 2.565 122.957 120.500 -0.179 0.000 2.254 54 R HA 0.261 4.601 4.340 -0.000 0.000 0.318 54 R C 0.097 176.404 176.300 0.011 0.000 1.031 54 R CA -0.658 55.406 56.100 -0.060 0.000 0.905 54 R CB 0.567 30.864 30.300 -0.006 0.000 1.050 54 R HN 0.568 nan 8.270 nan 0.000 0.456 55 E N 2.997 123.258 120.200 0.101 0.000 2.413 55 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 55 E C -0.703 175.929 176.600 0.054 0.000 1.015 55 E CA 0.039 56.531 56.400 0.154 0.000 0.916 55 E CB 0.704 30.451 29.700 0.079 0.000 0.947 55 E HN 0.627 nan 8.360 nan 0.000 0.440 56 S N 2.992 118.720 115.700 0.047 0.000 2.558 56 S HA 0.294 4.764 4.470 -0.000 0.000 0.291 56 S C 1.296 175.898 174.600 0.003 0.000 1.306 56 S CA -0.072 58.141 58.200 0.021 0.000 1.056 56 S CB 0.578 63.787 63.200 0.015 0.000 0.836 56 S HN 1.370 nan 8.310 nan 0.000 0.504 57 G N 0.869 109.672 108.800 0.004 0.000 2.205 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 57 G C 0.061 174.954 174.900 -0.011 0.000 0.980 57 G CA -0.015 45.084 45.100 -0.003 0.000 0.632 57 G HN 1.247 nan 8.290 nan 0.000 0.533 58 V N 2.742 122.646 119.914 -0.017 0.000 2.461 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.275 58 V C -1.150 174.962 176.094 0.031 0.000 1.047 58 V CA -1.327 60.944 62.300 -0.048 0.000 0.955 58 V CB 1.235 33.007 31.823 -0.086 0.000 0.988 58 V HN 0.134 nan 8.190 nan 0.000 0.471 59 P HA 0.020 nan 4.420 nan 0.000 0.267 59 P C 0.015 177.448 177.300 0.222 0.000 1.201 59 P CA 0.028 63.242 63.100 0.189 0.000 0.775 59 P CB 0.413 32.302 31.700 0.315 0.000 0.854 60 D N 0.503 120.980 120.400 0.129 0.000 2.349 60 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 60 D C 1.318 177.650 176.300 0.054 0.000 1.029 60 D CA 0.239 54.291 54.000 0.087 0.000 0.879 60 D CB -0.493 40.330 40.800 0.040 0.000 0.906 60 D HN 0.408 nan 8.370 nan 0.000 0.528 61 R N 0.114 120.634 120.500 0.034 0.000 2.280 61 R HA 0.046 4.386 4.340 -0.000 0.000 0.207 61 R C -0.297 175.838 176.300 -0.274 0.000 1.043 61 R CA 0.253 56.264 56.100 -0.147 0.000 1.006 61 R CB -0.485 29.669 30.300 -0.243 0.000 0.885 61 R HN 0.050 nan 8.270 nan 0.000 0.467 62 F N 1.635 121.541 119.950 -0.074 0.000 2.404 62 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 62 F C -0.092 175.641 175.800 -0.112 0.000 1.120 62 F CA -0.275 57.659 58.000 -0.110 0.000 1.144 62 F CB 1.924 40.882 39.000 -0.070 0.000 1.133 62 F HN -0.179 nan 8.300 nan 0.000 0.495 63 T N 2.434 116.972 114.554 -0.027 0.000 2.881 63 T HA 0.563 4.913 4.350 -0.000 0.000 0.291 63 T C 0.128 174.768 174.700 -0.099 0.000 0.990 63 T CA -0.890 61.185 62.100 -0.043 0.000 0.976 63 T CB 1.488 70.323 68.868 -0.054 0.000 0.970 63 T HN 0.765 nan 8.240 nan 0.000 0.438 64 G N 1.698 110.472 108.800 -0.043 0.000 2.412 64 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 64 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 64 G C -0.415 174.542 174.900 0.095 0.000 1.146 64 G CA -0.498 44.603 45.100 0.003 0.000 0.882 64 G HN 0.934 nan 8.290 nan 0.000 0.501 65 S N -0.741 115.067 115.700 0.180 0.000 2.643 65 S HA 0.926 5.396 4.470 -0.000 0.000 0.270 65 S C -0.123 174.609 174.600 0.220 0.000 1.166 65 S CA 0.109 58.401 58.200 0.154 0.000 0.815 65 S CB 1.498 64.733 63.200 0.058 0.000 1.139 65 S HN 2.620 nan 8.310 nan 0.000 0.472 66 G N -0.169 108.679 108.800 0.080 0.000 2.479 66 G HA2 0.416 4.376 3.960 -0.000 0.000 0.686 66 G HA3 0.416 4.376 3.960 -0.000 0.000 0.686 66 G C -0.758 173.991 174.900 -0.252 0.000 1.295 66 G CA -0.279 44.749 45.100 -0.120 0.000 0.922 66 G HN 1.690 nan 8.290 nan 0.000 0.582 67 S N -1.002 114.353 115.700 -0.576 0.000 2.567 67 S HA 0.886 5.356 4.470 -0.000 0.000 0.270 67 S C 0.914 175.235 174.600 -0.466 0.000 1.152 67 S CA 1.043 59.000 58.200 -0.404 0.000 0.835 67 S CB 1.176 64.297 63.200 -0.131 0.000 1.115 67 S HN 2.890 nan 8.310 nan 0.000 0.459 68 G N 2.023 110.714 108.800 -0.182 0.000 2.720 68 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.293 68 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.293 68 G C 0.914 175.789 174.900 -0.042 0.000 1.256 68 G CA 1.579 46.624 45.100 -0.092 0.000 0.974 68 G HN 1.722 nan 8.290 nan 0.000 0.551 69 T N -1.067 113.420 114.554 -0.111 0.000 3.044 69 T HA 0.531 4.881 4.350 -0.000 0.000 0.260 69 T C 0.421 175.108 174.700 -0.022 0.000 1.019 69 T CA 1.188 63.295 62.100 0.012 0.000 0.921 69 T CB 0.537 69.411 68.868 0.011 0.000 1.053 69 T HN 0.682 nan 8.240 nan 0.000 0.533 70 E N 0.638 120.654 120.200 -0.306 0.000 2.218 70 E HA 0.574 4.924 4.350 -0.000 0.000 0.263 70 E C -1.637 174.688 176.600 -0.457 0.000 0.879 70 E CA -0.741 55.541 56.400 -0.197 0.000 0.762 70 E CB 1.644 31.280 29.700 -0.107 0.000 1.166 70 E HN 0.265 nan 8.360 nan 0.000 0.415 71 F N 0.449 120.486 119.950 0.144 0.000 2.579 71 F HA 0.580 5.107 4.527 -0.000 0.000 0.324 71 F C 0.339 176.349 175.800 0.350 0.000 1.058 71 F CA -0.621 57.523 58.000 0.240 0.000 0.944 71 F CB 2.368 41.525 39.000 0.262 0.000 1.245 71 F HN 0.130 nan 8.300 nan 0.000 0.477 72 T N 2.401 117.270 114.554 0.524 0.000 2.933 72 T HA 0.557 4.907 4.350 -0.000 0.000 0.305 72 T C -1.850 172.835 174.700 -0.024 0.000 1.092 72 T CA -0.493 61.772 62.100 0.275 0.000 1.008 72 T CB 1.962 70.887 68.868 0.095 0.000 1.102 72 T HN 0.454 nan 8.240 nan 0.000 0.469 73 L N 2.690 123.624 121.223 -0.482 0.000 2.333 73 L HA 0.769 5.109 4.340 -0.000 0.000 0.280 73 L C -0.688 175.892 176.870 -0.484 0.000 1.004 73 L CA 0.138 54.442 54.840 -0.895 0.000 0.820 73 L CB 1.681 42.641 42.059 -1.832 0.000 1.247 73 L HN 0.674 nan 8.230 nan 0.000 0.416 74 T N 6.372 120.714 114.554 -0.354 0.000 2.824 74 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 74 T C -0.285 174.223 174.700 -0.320 0.000 0.993 74 T CA -0.126 61.808 62.100 -0.276 0.000 0.967 74 T CB 1.092 69.851 68.868 -0.183 0.000 0.960 74 T HN 0.444 nan 8.240 nan 0.000 0.441 75 I N 3.354 123.702 120.570 -0.370 0.000 2.405 75 I HA 0.272 4.442 4.170 -0.000 0.000 0.280 75 I C 0.637 176.537 176.117 -0.361 0.000 1.027 75 I CA -0.751 60.241 61.300 -0.514 0.000 1.161 75 I CB 1.139 38.764 38.000 -0.626 0.000 1.300 75 I HN 0.634 nan 8.210 nan 0.000 0.463 76 S N 3.656 119.174 115.700 -0.303 0.000 2.565 76 S HA 0.255 4.724 4.470 -0.000 0.000 0.274 76 S C 0.590 175.067 174.600 -0.205 0.000 1.309 76 S CA -0.359 57.718 58.200 -0.205 0.000 1.043 76 S CB 1.491 64.601 63.200 -0.150 0.000 0.939 76 S HN 0.796 nan 8.310 nan 0.000 0.504 77 S N 1.333 116.942 115.700 -0.152 0.000 3.436 77 S HA -0.151 4.319 4.470 -0.000 0.000 0.393 77 S C 0.168 174.675 174.600 -0.154 0.000 0.914 77 S CA 0.131 58.255 58.200 -0.126 0.000 1.317 77 S CB -2.314 60.826 63.200 -0.099 0.000 0.920 77 S HN 2.079 nan 8.310 nan 0.000 0.564 78 V N 1.550 121.366 119.914 -0.164 0.000 2.999 78 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 78 V C 0.528 176.567 176.094 -0.091 0.000 1.084 78 V CA -0.095 62.106 62.300 -0.164 0.000 1.155 78 V CB 0.790 32.528 31.823 -0.141 0.000 0.975 78 V HN 0.730 nan 8.190 nan 0.000 0.490 79 Q N 2.139 121.906 119.800 -0.055 0.000 2.351 79 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 79 Q C 1.186 177.190 176.000 0.006 0.000 1.077 79 Q CA -0.472 55.321 55.803 -0.017 0.000 0.843 79 Q CB 2.114 30.857 28.738 0.008 0.000 1.367 79 Q HN 0.901 nan 8.270 nan 0.000 0.449 80 A N 1.302 124.121 122.820 -0.001 0.000 1.917 80 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 80 A C 1.719 179.318 177.584 0.026 0.000 1.182 80 A CA 2.277 54.314 52.037 -0.001 0.000 0.633 80 A CB -0.709 18.279 19.000 -0.019 0.000 0.819 80 A HN 0.901 nan 8.150 nan 0.000 0.448 81 E N -0.445 119.779 120.200 0.039 0.000 2.401 81 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 81 E C 0.308 176.976 176.600 0.113 0.000 1.023 81 E CA 1.039 57.475 56.400 0.060 0.000 0.859 81 E CB -0.339 29.396 29.700 0.059 0.000 0.780 81 E HN 0.496 nan 8.360 nan 0.000 0.523 82 D N 1.032 121.520 120.400 0.147 0.000 2.363 82 D HA 0.002 4.642 4.640 -0.000 0.000 0.226 82 D C 0.620 177.082 176.300 0.269 0.000 1.020 82 D CA 0.138 54.298 54.000 0.267 0.000 0.892 82 D CB -0.045 40.895 40.800 0.234 0.000 0.900 82 D HN 0.276 nan 8.370 nan 0.000 0.531 83 L N 0.859 122.172 121.223 0.151 0.000 2.660 83 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 83 L C -0.067 176.866 176.870 0.105 0.000 1.194 83 L CA 0.122 55.035 54.840 0.122 0.000 0.945 83 L CB -0.083 42.008 42.059 0.053 0.000 1.212 83 L HN -0.002 nan 8.230 nan 0.000 0.490 84 A N 3.851 126.742 122.820 0.120 0.000 2.415 84 A HA 0.563 4.883 4.320 -0.000 0.000 0.294 84 A C -1.631 175.914 177.584 -0.067 0.000 1.019 84 A CA -0.562 51.450 52.037 -0.042 0.000 0.603 84 A CB 0.721 19.578 19.000 -0.237 0.000 1.382 84 A HN 0.325 nan 8.150 nan 0.000 0.483 85 V N 0.792 120.592 119.914 -0.190 0.000 2.398 85 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 85 V C -1.276 174.589 176.094 -0.381 0.000 1.026 85 V CA -0.185 61.994 62.300 -0.201 0.000 0.868 85 V CB 0.944 32.636 31.823 -0.218 0.000 0.982 85 V HN 0.664 nan 8.190 nan 0.000 0.443 86 Y N 4.224 124.469 120.300 -0.091 0.000 2.331 86 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 86 Y C -0.407 175.535 175.900 0.071 0.000 0.976 86 Y CA -0.448 57.725 58.100 0.122 0.000 1.137 86 Y CB 1.245 39.847 38.460 0.236 0.000 1.172 86 Y HN 0.533 nan 8.280 nan 0.000 0.478 87 Y N 2.066 122.621 120.300 0.424 0.000 2.377 87 Y HA 0.524 5.074 4.550 -0.000 0.000 0.339 87 Y C 0.234 176.321 175.900 0.311 0.000 1.011 87 Y CA -1.315 56.989 58.100 0.339 0.000 1.093 87 Y CB 1.247 39.847 38.460 0.233 0.000 1.201 87 Y HN 0.694 nan 8.280 nan 0.000 0.455 88 c N 1.812 120.498 118.600 0.143 0.000 2.358 88 c HA 0.850 5.420 4.570 -0.000 0.000 0.354 88 c C -0.577 173.491 174.090 -0.036 0.000 1.183 88 c CA -1.118 54.989 56.329 -0.369 0.000 2.150 88 c CB 1.065 43.007 42.510 -0.946 0.000 2.361 88 c HN 0.925 nan 8.230 nan 0.000 0.535 89 K N 1.626 121.938 120.400 -0.147 0.000 2.535 89 K HA 0.438 4.758 4.320 -0.000 0.000 0.251 89 K C -1.259 175.209 176.600 -0.220 0.000 0.942 89 K CA -0.051 56.095 56.287 -0.235 0.000 0.798 89 K CB 1.904 34.187 32.500 -0.360 0.000 1.267 89 K HN 0.967 nan 8.250 nan 0.000 0.434 90 Q N 0.956 120.631 119.800 -0.208 0.000 2.245 90 Q HA 0.405 4.745 4.340 -0.000 0.000 0.256 90 Q C -0.510 175.462 176.000 -0.046 0.000 0.942 90 Q CA -0.391 55.354 55.803 -0.098 0.000 0.896 90 Q CB 1.811 30.517 28.738 -0.054 0.000 1.272 90 Q HN 0.437 nan 8.270 nan 0.000 0.442 91 S N 1.004 116.761 115.700 0.095 0.000 2.977 91 S HA 0.110 4.580 4.470 -0.000 0.000 0.250 91 S C -0.006 174.607 174.600 0.022 0.000 1.005 91 S CA -0.520 57.720 58.200 0.066 0.000 1.081 91 S CB -0.464 62.807 63.200 0.119 0.000 1.018 91 S HN 0.664 nan 8.310 nan 0.000 0.539 92 Y N 2.635 122.913 120.300 -0.036 0.000 2.220 92 Y HA 0.289 4.839 4.550 -0.000 0.000 0.291 92 Y C 0.527 176.317 175.900 -0.183 0.000 1.129 92 Y CA 1.019 59.029 58.100 -0.151 0.000 1.161 92 Y CB 0.112 38.573 38.460 0.001 0.000 0.997 92 Y HN 0.532 nan 8.280 nan 0.000 0.522 93 N N 0.819 119.411 118.700 -0.180 0.000 2.519 93 N HA 0.284 5.024 4.740 -0.000 0.000 0.291 93 N C -1.236 174.213 175.510 -0.101 0.000 1.107 93 N CA -0.051 52.865 53.050 -0.224 0.000 0.904 93 N CB 0.964 39.356 38.487 -0.158 0.000 1.500 93 N HN 0.341 nan 8.380 nan 0.000 0.510 94 L N 0.441 121.594 121.223 -0.117 0.000 7.734 94 L HA -0.338 4.002 4.340 -0.000 0.000 0.095 94 L C -0.662 176.153 176.870 -0.091 0.000 1.227 94 L CA 0.810 55.599 54.840 -0.086 0.000 1.430 94 L CB -0.714 41.309 42.059 -0.060 0.000 2.866 94 L HN 0.662 nan 8.230 nan 0.000 1.178 95 R N -1.268 119.171 120.500 -0.102 0.000 2.651 95 R HA 0.734 5.074 4.340 -0.000 0.000 0.278 95 R C -1.483 174.702 176.300 -0.191 0.000 1.010 95 R CA -0.491 55.508 56.100 -0.168 0.000 0.896 95 R CB 2.251 32.413 30.300 -0.229 0.000 1.211 95 R HN 0.532 nan 8.270 nan 0.000 0.456 96 T N 1.651 116.055 114.554 -0.250 0.000 2.952 96 T HA 0.530 4.880 4.350 -0.000 0.000 0.305 96 T C -1.105 173.434 174.700 -0.269 0.000 1.064 96 T CA -0.634 61.359 62.100 -0.178 0.000 1.008 96 T CB 0.895 69.727 68.868 -0.061 0.000 1.078 96 T HN 0.166 nan 8.240 nan 0.000 0.459 97 F N 1.237 121.161 119.950 -0.043 0.000 2.432 97 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 97 F C 1.250 177.069 175.800 0.032 0.000 1.076 97 F CA -0.268 57.714 58.000 -0.031 0.000 1.018 97 F CB 1.172 40.111 39.000 -0.102 0.000 1.201 97 F HN 0.756 nan 8.300 nan 0.000 0.489 98 G N 0.162 109.145 108.800 0.305 0.000 2.557 98 G HA2 0.398 4.358 3.960 -0.000 0.000 0.292 98 G HA3 0.398 4.358 3.960 -0.000 0.000 0.292 98 G C 0.929 176.008 174.900 0.299 0.000 1.237 98 G CA -0.313 44.919 45.100 0.221 0.000 0.978 98 G HN 0.892 nan 8.290 nan 0.000 0.498 99 G N -1.548 107.379 108.800 0.212 0.000 2.744 99 G HA2 0.464 4.424 3.960 -0.000 0.000 0.211 99 G HA3 0.464 4.424 3.960 -0.000 0.000 0.211 99 G C 1.004 176.010 174.900 0.176 0.000 1.143 99 G CA 0.976 46.199 45.100 0.205 0.000 0.788 99 G HN 1.951 nan 8.290 nan 0.000 0.534 100 G N -1.534 107.324 108.800 0.097 0.000 2.716 100 G HA2 0.041 4.001 3.960 -0.000 0.000 0.686 100 G HA3 0.041 4.001 3.960 -0.000 0.000 0.686 100 G C -0.490 174.346 174.900 -0.106 0.000 1.337 100 G CA -0.301 44.631 45.100 -0.280 0.000 0.829 100 G HN 0.566 nan 8.290 nan 0.000 0.599 101 T N 2.038 116.562 114.554 -0.050 0.000 2.815 101 T HA 0.470 4.820 4.350 -0.000 0.000 0.289 101 T C 0.390 175.131 174.700 0.067 0.000 1.000 101 T CA -0.514 61.621 62.100 0.059 0.000 0.958 101 T CB 1.280 70.238 68.868 0.150 0.000 0.944 101 T HN 0.690 nan 8.240 nan 0.000 0.442 102 K N 4.600 125.024 120.400 0.040 0.000 2.316 102 K HA 0.362 4.682 4.320 -0.000 0.000 0.289 102 K C -0.565 176.099 176.600 0.107 0.000 1.070 102 K CA -0.486 55.838 56.287 0.061 0.000 0.928 102 K CB 0.447 32.970 32.500 0.038 0.000 1.039 102 K HN 0.529 nan 8.250 nan 0.000 0.480 103 L N 5.252 126.577 121.223 0.170 0.000 2.264 103 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 103 L C -0.560 176.384 176.870 0.123 0.000 1.044 103 L CA -0.247 54.684 54.840 0.152 0.000 0.807 103 L CB 0.753 42.947 42.059 0.226 0.000 1.192 103 L HN 0.765 nan 8.230 nan 0.000 0.425 104 E N 5.175 125.433 120.200 0.097 0.000 2.235 104 E HA 0.486 4.836 4.350 -0.000 0.000 0.265 104 E C -1.082 175.569 176.600 0.084 0.000 0.940 104 E CA -1.052 55.408 56.400 0.101 0.000 0.819 104 E CB 2.718 32.499 29.700 0.134 0.000 1.206 104 E HN 0.377 nan 8.360 nan 0.000 0.409 105 I N 1.641 122.255 120.570 0.074 0.000 2.412 105 I HA 0.274 4.444 4.170 -0.000 0.000 0.296 105 I C 0.189 176.335 176.117 0.048 0.000 0.987 105 I CA -0.694 60.627 61.300 0.034 0.000 1.180 105 I CB 1.093 39.084 38.000 -0.015 0.000 1.340 105 I HN 0.344 nan 8.210 nan 0.000 0.455 106 K N 6.059 126.465 120.400 0.010 0.000 2.098 106 K HA 0.723 5.043 4.320 -0.000 0.000 0.258 106 K C -0.096 176.373 176.600 -0.220 0.000 0.973 106 K CA -0.695 55.582 56.287 -0.016 0.000 0.898 106 K CB 2.086 34.614 32.500 0.046 0.000 1.057 106 K HN 0.672 nan 8.250 nan 0.000 0.447 107 R N -0.633 119.579 120.500 -0.479 0.000 2.762 107 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 107 R C -1.415 174.658 176.300 -0.379 0.000 1.038 107 R CA -1.007 54.818 56.100 -0.459 0.000 0.906 107 R CB 0.691 30.647 30.300 -0.574 0.000 1.259 107 R HN 0.577 nan 8.270 nan 0.000 0.457 108 A N 0.982 123.687 122.820 -0.191 0.000 2.366 108 A HA 0.271 4.591 4.320 -0.000 0.000 0.249 108 A C -0.497 177.133 177.584 0.076 0.000 1.084 108 A CA -0.245 51.774 52.037 -0.029 0.000 0.794 108 A CB -0.024 18.973 19.000 -0.005 0.000 1.034 108 A HN 0.677 nan 8.150 nan 0.000 0.491 109 D N -0.118 120.406 120.400 0.206 0.000 2.378 109 D HA 0.460 5.100 4.640 -0.000 0.000 0.238 109 D C 0.062 176.525 176.300 0.272 0.000 1.180 109 D CA 1.500 55.705 54.000 0.342 0.000 0.895 109 D CB 0.843 41.803 40.800 0.267 0.000 1.192 109 D HN 0.800 nan 8.370 nan 0.000 0.438 110 A N 0.333 123.361 122.820 0.345 0.000 2.465 110 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 110 A C -0.646 177.062 177.584 0.207 0.000 1.041 110 A CA -0.610 51.566 52.037 0.231 0.000 0.718 110 A CB 1.290 20.406 19.000 0.192 0.000 1.266 110 A HN 0.536 nan 8.150 nan 0.000 0.403 111 A N 3.803 126.708 122.820 0.142 0.000 2.371 111 A HA 0.764 5.084 4.320 -0.000 0.000 0.257 111 A C -2.209 175.406 177.584 0.051 0.000 1.089 111 A CA -1.286 50.796 52.037 0.074 0.000 0.794 111 A CB -0.219 18.831 19.000 0.084 0.000 1.029 111 A HN 0.600 nan 8.150 nan 0.000 0.488 112 P HA 0.226 nan 4.420 nan 0.000 0.277 112 P C -0.570 176.765 177.300 0.058 0.000 1.240 112 P CA -0.022 63.118 63.100 0.067 0.000 0.798 112 P CB 0.859 32.478 31.700 -0.135 0.000 0.979 113 T N 1.742 116.357 114.554 0.101 0.000 2.753 113 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 113 T C 0.085 174.838 174.700 0.089 0.000 0.981 113 T CA -0.311 61.835 62.100 0.078 0.000 0.956 113 T CB 0.270 69.188 68.868 0.083 0.000 0.936 113 T HN 0.084 nan 8.240 nan 0.000 0.463 114 V N 3.611 123.554 119.914 0.048 0.000 2.481 114 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 114 V C 0.161 176.279 176.094 0.040 0.000 1.042 114 V CA -0.590 61.733 62.300 0.039 0.000 0.928 114 V CB 1.649 33.454 31.823 -0.030 0.000 0.986 114 V HN 0.909 nan 8.190 nan 0.000 0.462 115 S N 4.758 120.509 115.700 0.084 0.000 2.571 115 S HA 0.655 5.125 4.470 -0.000 0.000 0.284 115 S C -0.683 173.855 174.600 -0.103 0.000 1.128 115 S CA -0.382 57.812 58.200 -0.010 0.000 0.970 115 S CB 1.807 65.127 63.200 0.200 0.000 1.039 115 S HN 0.683 nan 8.310 nan 0.000 0.485 116 I N 2.870 123.247 120.570 -0.322 0.000 2.493 116 I HA 0.689 4.859 4.170 -0.000 0.000 0.298 116 I C -1.861 173.926 176.117 -0.549 0.000 0.998 116 I CA -1.047 60.145 61.300 -0.180 0.000 1.137 116 I CB 0.958 38.998 38.000 0.066 0.000 1.310 116 I HN 0.553 nan 8.210 nan 0.000 0.445 117 F N 6.452 126.351 119.950 -0.085 0.000 2.539 117 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 117 F C -2.383 173.177 175.800 -0.400 0.000 1.135 117 F CA -2.232 55.622 58.000 -0.244 0.000 0.915 117 F CB 1.431 40.321 39.000 -0.184 0.000 1.176 117 F HN 0.236 nan 8.300 nan 0.000 0.440 118 P HA 0.255 nan 4.420 nan 0.000 0.274 118 P C -2.583 174.535 177.300 -0.303 0.000 1.237 118 P CA -1.285 61.390 63.100 -0.708 0.000 0.793 118 P CB 0.226 31.413 31.700 -0.854 0.000 0.977 119 P HA 0.000 nan 4.420 nan 0.000 0.266 119 P C -0.112 177.067 177.300 -0.203 0.000 1.195 119 P CA 0.300 63.197 63.100 -0.339 0.000 0.768 119 P CB 0.112 31.449 31.700 -0.605 0.000 0.838 120 S N 0.954 116.567 115.700 -0.146 0.000 2.585 120 S HA 0.065 4.535 4.470 -0.000 0.000 0.273 120 S C 1.483 176.041 174.600 -0.070 0.000 1.339 120 S CA 0.131 58.278 58.200 -0.088 0.000 1.028 120 S CB 0.451 63.607 63.200 -0.074 0.000 0.906 120 S HN 0.510 nan 8.310 nan 0.000 0.528 121 S N 1.262 116.940 115.700 -0.037 0.000 2.382 121 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 121 S C 1.668 176.255 174.600 -0.021 0.000 1.027 121 S CA 1.022 59.212 58.200 -0.016 0.000 0.991 121 S CB -0.785 62.414 63.200 -0.001 0.000 0.823 121 S HN 0.889 nan 8.310 nan 0.000 0.469 122 E N 1.732 121.916 120.200 -0.027 0.000 2.150 122 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 122 E C 2.173 178.752 176.600 -0.034 0.000 0.985 122 E CA 1.198 57.583 56.400 -0.025 0.000 0.814 122 E CB -0.630 29.055 29.700 -0.024 0.000 0.752 122 E HN 0.807 nan 8.360 nan 0.000 0.466 123 Q N 0.788 120.556 119.800 -0.052 0.000 2.172 123 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 123 Q C 2.381 178.346 176.000 -0.058 0.000 0.964 123 Q CA 0.545 56.310 55.803 -0.063 0.000 0.855 123 Q CB 0.031 28.713 28.738 -0.093 0.000 0.918 123 Q HN 0.313 nan 8.270 nan 0.000 0.444 124 L N 0.378 121.569 121.223 -0.053 0.000 2.027 124 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 124 L C 2.761 179.628 176.870 -0.004 0.000 1.074 124 L CA 1.728 56.553 54.840 -0.026 0.000 0.745 124 L CB -0.766 41.294 42.059 0.001 0.000 0.898 124 L HN 0.425 nan 8.230 nan 0.000 0.433 125 T N -3.317 111.235 114.554 -0.004 0.000 2.849 125 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 125 T C 1.773 176.471 174.700 -0.003 0.000 1.066 125 T CA 1.327 63.428 62.100 0.001 0.000 1.130 125 T CB -0.503 68.365 68.868 -0.000 0.000 0.864 125 T HN 0.428 nan 8.240 nan 0.000 0.481 126 S N 0.217 115.910 115.700 -0.012 0.000 2.593 126 S HA 0.452 4.922 4.470 -0.000 0.000 0.217 126 S C 1.837 176.430 174.600 -0.012 0.000 0.966 126 S CA 0.286 58.478 58.200 -0.013 0.000 0.914 126 S CB -0.511 62.678 63.200 -0.020 0.000 0.776 126 S HN 1.304 nan 8.310 nan 0.000 0.523 127 G N -0.170 108.625 108.800 -0.008 0.000 2.157 127 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.239 127 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.239 127 G C 0.264 175.156 174.900 -0.012 0.000 0.982 127 G CA -0.308 44.791 45.100 -0.003 0.000 0.650 127 G HN 1.114 nan 8.290 nan 0.000 0.527 128 G N -0.896 107.885 108.800 -0.032 0.000 2.454 128 G HA2 0.868 4.828 3.960 -0.000 0.000 0.329 128 G HA3 0.868 4.828 3.960 -0.000 0.000 0.329 128 G C -0.356 174.484 174.900 -0.100 0.000 1.177 128 G CA -0.108 44.959 45.100 -0.056 0.000 0.951 128 G HN 1.664 nan 8.290 nan 0.000 0.485 129 A N 0.735 123.471 122.820 -0.139 0.000 2.679 129 A HA 0.673 4.993 4.320 -0.000 0.000 0.288 129 A C -0.341 177.067 177.584 -0.294 0.000 1.160 129 A CA -0.433 51.437 52.037 -0.278 0.000 0.763 129 A CB 0.980 19.800 19.000 -0.301 0.000 1.270 129 A HN 0.654 nan 8.150 nan 0.000 0.417 130 S N 1.041 116.570 115.700 -0.285 0.000 2.433 130 S HA 0.545 5.015 4.470 -0.000 0.000 0.310 130 S C -0.109 174.326 174.600 -0.276 0.000 1.097 130 S CA -0.450 57.599 58.200 -0.253 0.000 1.103 130 S CB 1.372 64.465 63.200 -0.178 0.000 0.992 130 S HN 0.611 nan 8.310 nan 0.000 0.469 131 V N 4.399 124.136 119.914 -0.296 0.000 2.370 131 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 131 V C -0.038 176.029 176.094 -0.045 0.000 1.029 131 V CA -0.625 61.573 62.300 -0.170 0.000 0.870 131 V CB 1.226 32.940 31.823 -0.182 0.000 0.984 131 V HN 0.631 nan 8.190 nan 0.000 0.451 132 V N 3.980 123.931 119.914 0.061 0.000 2.547 132 V HA 0.500 4.620 4.120 -0.000 0.000 0.299 132 V C -0.159 176.011 176.094 0.126 0.000 1.040 132 V CA -0.444 61.863 62.300 0.010 0.000 0.913 132 V CB 1.849 33.492 31.823 -0.299 0.000 0.992 132 V HN 1.011 nan 8.190 nan 0.000 0.449 133 c N 5.839 124.456 118.600 0.028 0.000 2.446 133 c HA 0.729 5.299 4.570 -0.000 0.000 0.329 133 c C -1.033 172.984 174.090 -0.122 0.000 1.166 133 c CA -0.686 55.619 56.329 -0.041 0.000 1.341 133 c CB 0.044 42.462 42.510 -0.152 0.000 1.970 133 c HN 0.665 nan 8.230 nan 0.000 0.452 134 F N 5.714 125.773 119.950 0.182 0.000 2.443 134 F HA 0.693 5.220 4.527 0.000 0.000 0.335 134 F C -0.076 175.768 175.800 0.072 0.000 1.104 134 F CA -1.027 57.050 58.000 0.127 0.000 1.013 134 F CB 1.424 40.531 39.000 0.178 0.000 1.136 134 F HN 0.259 nan 8.300 nan 0.000 0.470 135 L N 4.881 126.267 121.223 0.271 0.000 2.337 135 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 135 L C -0.516 176.561 176.870 0.346 0.000 1.018 135 L CA -0.407 54.535 54.840 0.169 0.000 0.876 135 L CB 0.295 42.334 42.059 -0.033 0.000 1.236 135 L HN 0.431 nan 8.230 nan 0.000 0.436 136 N N 1.922 120.790 118.700 0.280 0.000 2.466 136 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 136 N C -0.141 175.504 175.510 0.225 0.000 1.129 136 N CA -0.752 52.438 53.050 0.233 0.000 0.931 136 N CB 1.034 39.583 38.487 0.103 0.000 1.193 136 N HN 0.369 nan 8.380 nan 0.000 0.500 137 N N -0.320 118.439 118.700 0.098 0.000 2.688 137 N HA -0.219 4.521 4.740 -0.000 0.000 0.258 137 N C -1.211 174.361 175.510 0.102 0.000 1.016 137 N CA 0.674 53.742 53.050 0.031 0.000 0.747 137 N CB -1.555 36.952 38.487 0.034 0.000 0.895 137 N HN 0.473 nan 8.380 nan 0.000 0.543 138 F N -2.023 117.979 119.950 0.087 0.000 2.594 138 F HA 0.870 5.397 4.527 0.000 0.000 0.335 138 F C -0.289 175.659 175.800 0.247 0.000 1.058 138 F CA -1.518 56.491 58.000 0.015 0.000 0.981 138 F CB 1.353 40.184 39.000 -0.281 0.000 1.289 138 F HN 0.021 nan 8.300 nan 0.000 0.490 139 Y N 1.579 122.072 120.300 0.322 0.000 2.474 139 Y HA 0.446 4.996 4.550 0.000 0.000 0.326 139 Y C -3.003 173.215 175.900 0.530 0.000 1.160 139 Y CA -2.219 56.120 58.100 0.397 0.000 1.056 139 Y CB 2.161 40.759 38.460 0.231 0.000 1.330 139 Y HN 0.537 nan 8.280 nan 0.000 0.447 140 P HA 0.080 nan 4.420 nan 0.000 0.275 140 P C -0.133 177.110 177.300 -0.096 0.000 1.270 140 P CA 0.009 62.682 63.100 -0.711 0.000 0.791 140 P CB 0.995 32.368 31.700 -0.544 0.000 1.089 141 K N -0.463 119.634 120.400 -0.505 0.000 2.147 141 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 141 K C 0.080 176.713 176.600 0.055 0.000 1.049 141 K CA 1.109 57.076 56.287 -0.532 0.000 0.936 141 K CB -0.700 31.061 32.500 -1.231 0.000 0.722 141 K HN 0.325 nan 8.250 nan 0.000 0.446 142 D N 1.707 122.083 120.400 -0.039 0.000 2.450 142 D HA 0.145 4.785 4.640 -0.000 0.000 0.247 142 D C -0.182 176.226 176.300 0.179 0.000 1.162 142 D CA 0.645 54.656 54.000 0.019 0.000 0.879 142 D CB 1.002 41.755 40.800 -0.079 0.000 1.163 142 D HN 0.263 nan 8.370 nan 0.000 0.472 143 I N 1.541 122.246 120.570 0.226 0.000 2.984 143 I HA 0.194 4.364 4.170 -0.000 0.000 0.303 143 I C -1.724 174.471 176.117 0.130 0.000 1.381 143 I CA -0.751 60.626 61.300 0.128 0.000 0.988 143 I CB 2.293 40.201 38.000 -0.153 0.000 1.307 143 I HN 0.164 nan 8.210 nan 0.000 0.460 144 N N 4.153 122.868 118.700 0.024 0.000 2.225 144 N HA 0.623 5.363 4.740 -0.000 0.000 0.298 144 N C -1.612 173.865 175.510 -0.056 0.000 1.076 144 N CA -0.363 52.700 53.050 0.021 0.000 0.792 144 N CB 2.906 41.404 38.487 0.019 0.000 1.498 144 N HN 0.215 nan 8.380 nan 0.000 0.474 145 V N 1.275 121.152 119.914 -0.061 0.000 2.656 145 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 145 V C -0.145 175.885 176.094 -0.106 0.000 1.051 145 V CA -0.730 61.483 62.300 -0.146 0.000 0.893 145 V CB 2.402 34.106 31.823 -0.200 0.000 0.999 145 V HN 0.521 nan 8.190 nan 0.000 0.426 146 K N 3.053 123.350 120.400 -0.171 0.000 2.397 146 K HA 0.463 4.783 4.320 -0.000 0.000 0.253 146 K C -1.932 174.583 176.600 -0.142 0.000 0.932 146 K CA -0.569 55.673 56.287 -0.074 0.000 0.795 146 K CB 1.680 34.154 32.500 -0.043 0.000 1.159 146 K HN 0.639 nan 8.250 nan 0.000 0.424 147 W N 3.427 124.722 121.300 -0.008 0.000 2.433 147 W HA 0.392 5.052 4.660 -0.000 0.000 0.315 147 W C -0.183 176.324 176.519 -0.020 0.000 1.087 147 W CA -0.532 56.813 57.345 0.001 0.000 1.205 147 W CB 1.430 30.903 29.460 0.021 0.000 1.288 147 W HN 0.230 nan 8.180 nan 0.000 0.504 148 K N 4.513 125.042 120.400 0.214 0.000 2.463 148 K HA 0.487 4.807 4.320 -0.000 0.000 0.255 148 K C -0.951 175.647 176.600 -0.003 0.000 0.942 148 K CA -0.722 55.603 56.287 0.064 0.000 0.814 148 K CB 1.781 34.276 32.500 -0.009 0.000 1.122 148 K HN 0.360 nan 8.250 nan 0.000 0.425 149 I N 3.310 123.811 120.570 -0.115 0.000 2.328 149 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 149 I C -0.310 175.587 176.117 -0.367 0.000 1.012 149 I CA -0.285 60.803 61.300 -0.353 0.000 1.195 149 I CB 1.056 38.804 38.000 -0.421 0.000 1.350 149 I HN 0.691 nan 8.210 nan 0.000 0.464 150 D N 5.495 125.684 120.400 -0.351 0.000 2.772 150 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 150 D C 1.129 177.339 176.300 -0.151 0.000 1.143 150 D CA 1.474 55.337 54.000 -0.227 0.000 0.700 150 D CB -0.826 39.866 40.800 -0.181 0.000 1.076 150 D HN 1.139 nan 8.370 nan 0.000 0.430 151 G N -1.355 107.365 108.800 -0.133 0.000 2.205 151 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.261 151 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.261 151 G C 0.343 175.198 174.900 -0.075 0.000 0.980 151 G CA 0.530 45.577 45.100 -0.088 0.000 0.632 151 G HN 0.553 nan 8.290 nan 0.000 0.533 152 S N 0.388 116.030 115.700 -0.095 0.000 2.451 152 S HA 0.502 4.972 4.470 -0.000 0.000 0.301 152 S C 0.027 174.598 174.600 -0.049 0.000 1.116 152 S CA -0.492 57.665 58.200 -0.073 0.000 1.093 152 S CB 2.003 65.148 63.200 -0.092 0.000 1.017 152 S HN 0.492 nan 8.310 nan 0.000 0.482 153 E N 1.945 122.135 120.200 -0.017 0.000 2.417 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.261 153 E C -0.075 176.541 176.600 0.026 0.000 1.000 153 E CA -0.210 56.202 56.400 0.019 0.000 0.919 153 E CB 0.466 30.178 29.700 0.020 0.000 0.955 153 E HN 0.332 nan 8.360 nan 0.000 0.455 154 R N 3.266 123.810 120.500 0.072 0.000 2.338 154 R HA 0.145 4.485 4.340 -0.000 0.000 0.317 154 R C -0.375 175.975 176.300 0.084 0.000 0.968 154 R CA 0.008 56.143 56.100 0.058 0.000 0.849 154 R CB 0.944 31.279 30.300 0.058 0.000 1.128 154 R HN 0.601 nan 8.270 nan 0.000 0.448 155 Q N 2.641 122.470 119.800 0.048 0.000 2.110 155 Q HA 0.336 4.676 4.340 -0.000 0.000 0.232 155 Q C -0.792 175.226 176.000 0.030 0.000 0.810 155 Q CA -0.316 55.520 55.803 0.055 0.000 1.083 155 Q CB 0.847 29.615 28.738 0.049 0.000 1.193 155 Q HN 0.520 nan 8.270 nan 0.000 0.471 156 N N -0.048 118.656 118.700 0.006 0.000 2.296 156 N HA 0.344 5.084 4.740 -0.000 0.000 0.294 156 N C 0.186 175.672 175.510 -0.040 0.000 1.033 156 N CA 0.120 53.166 53.050 -0.007 0.000 0.839 156 N CB 1.955 40.441 38.487 -0.002 0.000 1.395 156 N HN 0.259 nan 8.380 nan 0.000 0.479 157 G N 0.155 108.931 108.800 -0.039 0.000 2.137 157 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.237 157 G C -0.439 174.393 174.900 -0.112 0.000 1.002 157 G CA -0.067 44.991 45.100 -0.069 0.000 0.702 157 G HN 0.426 nan 8.290 nan 0.000 0.515 158 V N 1.176 121.044 119.914 -0.076 0.000 2.398 158 V HA 0.694 4.814 4.120 -0.000 0.000 0.286 158 V C 0.476 176.572 176.094 0.003 0.000 1.026 158 V CA -0.562 61.698 62.300 -0.068 0.000 0.868 158 V CB 1.687 33.523 31.823 0.021 0.000 0.982 158 V HN 0.304 nan 8.190 nan 0.000 0.443 159 L N 5.527 126.752 121.223 0.003 0.000 2.376 159 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 159 L C -0.500 176.386 176.870 0.027 0.000 0.987 159 L CA -0.510 54.344 54.840 0.023 0.000 0.828 159 L CB 1.906 43.970 42.059 0.009 0.000 1.249 159 L HN 0.567 nan 8.230 nan 0.000 0.409 160 N N 1.468 120.175 118.700 0.012 0.000 2.430 160 N HA 0.512 5.252 4.740 -0.000 0.000 0.298 160 N C -0.923 174.547 175.510 -0.066 0.000 1.130 160 N CA -0.414 52.578 53.050 -0.097 0.000 0.894 160 N CB 2.307 40.633 38.487 -0.267 0.000 1.209 160 N HN 0.416 nan 8.380 nan 0.000 0.503 161 S N 0.612 116.235 115.700 -0.130 0.000 2.575 161 S HA 0.481 4.951 4.470 -0.000 0.000 0.278 161 S C -1.699 172.905 174.600 0.006 0.000 1.139 161 S CA -0.750 57.473 58.200 0.037 0.000 0.954 161 S CB 0.662 63.910 63.200 0.080 0.000 1.054 161 S HN 0.400 nan 8.310 nan 0.000 0.483 162 W N 3.902 125.285 121.300 0.139 0.000 2.520 162 W HA 0.347 5.007 4.660 -0.000 0.000 0.323 162 W C 0.677 177.281 176.519 0.141 0.000 1.062 162 W CA -0.565 56.878 57.345 0.164 0.000 1.215 162 W CB 1.810 31.361 29.460 0.151 0.000 1.340 162 W HN 0.798 nan 8.180 nan 0.000 0.516 163 T N -0.581 114.185 114.554 0.352 0.000 2.816 163 T HA 0.222 4.572 4.350 -0.000 0.000 0.282 163 T C 0.074 174.926 174.700 0.253 0.000 0.993 163 T CA -0.605 61.626 62.100 0.219 0.000 0.994 163 T CB 1.515 70.451 68.868 0.114 0.000 1.025 163 T HN 0.158 nan 8.240 nan 0.000 0.529 164 D N 0.286 120.769 120.400 0.139 0.000 2.433 164 D HA 0.191 4.831 4.640 -0.000 0.000 0.255 164 D C 0.461 176.718 176.300 -0.071 0.000 1.226 164 D CA -0.429 53.633 54.000 0.103 0.000 1.015 164 D CB 0.309 41.143 40.800 0.057 0.000 1.091 164 D HN 0.563 nan 8.370 nan 0.000 0.527 165 Q N 0.460 120.123 119.800 -0.230 0.000 2.300 165 Q HA 0.039 4.379 4.340 -0.000 0.000 0.280 165 Q C -0.500 175.360 176.000 -0.234 0.000 1.033 165 Q CA 0.243 55.769 55.803 -0.463 0.000 0.903 165 Q CB 0.397 28.902 28.738 -0.390 0.000 1.195 165 Q HN 0.297 nan 8.270 nan 0.000 0.386 166 D N 0.603 120.863 120.400 -0.234 0.000 2.458 166 D HA -0.060 4.580 4.640 -0.000 0.000 0.243 166 D C 0.862 177.099 176.300 -0.106 0.000 1.146 166 D CA 0.337 54.255 54.000 -0.135 0.000 0.877 166 D CB 0.803 41.528 40.800 -0.124 0.000 1.176 166 D HN 0.512 nan 8.370 nan 0.000 0.461 167 S N 2.642 118.299 115.700 -0.071 0.000 2.474 167 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 167 S C 1.587 176.159 174.600 -0.047 0.000 0.997 167 S CA 0.626 58.796 58.200 -0.050 0.000 0.949 167 S CB 0.028 63.208 63.200 -0.034 0.000 0.766 167 S HN 0.391 nan 8.310 nan 0.000 0.517 168 K N 2.086 122.454 120.400 -0.054 0.000 2.108 168 K HA 0.071 4.391 4.320 -0.000 0.000 0.204 168 K C 1.130 177.696 176.600 -0.056 0.000 1.036 168 K CA 1.428 57.687 56.287 -0.047 0.000 0.965 168 K CB -0.075 32.401 32.500 -0.041 0.000 0.804 168 K HN 0.536 nan 8.250 nan 0.000 0.454 169 D N -1.607 118.751 120.400 -0.070 0.000 2.431 169 D HA 0.147 4.787 4.640 -0.000 0.000 0.213 169 D C -0.470 175.762 176.300 -0.113 0.000 1.130 169 D CA 0.067 54.020 54.000 -0.078 0.000 0.834 169 D CB 0.383 41.146 40.800 -0.061 0.000 0.985 169 D HN 0.012 nan 8.370 nan 0.000 0.504 170 S N -0.844 114.776 115.700 -0.133 0.000 3.380 170 S HA -0.204 4.266 4.470 -0.000 0.000 0.300 170 S C 0.698 175.165 174.600 -0.223 0.000 1.255 170 S CA 1.163 59.255 58.200 -0.181 0.000 0.963 170 S CB -2.626 60.476 63.200 -0.164 0.000 1.106 170 S HN 0.849 nan 8.310 nan 0.000 0.629 171 T N -1.347 113.092 114.554 -0.191 0.000 2.862 171 T HA 0.708 5.058 4.350 -0.000 0.000 0.276 171 T C -0.130 174.342 174.700 -0.381 0.000 0.974 171 T CA -0.534 61.481 62.100 -0.141 0.000 0.966 171 T CB 0.782 69.609 68.868 -0.069 0.000 1.072 171 T HN 0.181 nan 8.240 nan 0.000 0.538 172 Y N -0.868 119.222 120.300 -0.351 0.000 2.587 172 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 172 Y C 0.512 175.989 175.900 -0.704 0.000 1.065 172 Y CA -0.829 56.984 58.100 -0.479 0.000 1.126 172 Y CB 2.524 40.654 38.460 -0.549 0.000 1.279 172 Y HN 0.760 nan 8.280 nan 0.000 0.489 173 S N 2.016 117.668 115.700 -0.080 0.000 2.546 173 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 173 S C -1.388 173.396 174.600 0.307 0.000 1.121 173 S CA -0.865 57.419 58.200 0.140 0.000 0.887 173 S CB 1.851 65.093 63.200 0.070 0.000 1.094 173 S HN 0.626 nan 8.310 nan 0.000 0.474 174 M N 2.103 121.914 119.600 0.352 0.000 2.446 174 M HA 0.551 5.031 4.480 -0.000 0.000 0.294 174 M C -1.276 175.075 176.300 0.085 0.000 1.158 174 M CA -0.367 54.952 55.300 0.032 0.000 0.899 174 M CB 2.117 34.538 32.600 -0.299 0.000 1.687 174 M HN 0.639 nan 8.290 nan 0.000 0.455 175 S N 1.721 117.441 115.700 0.033 0.000 2.472 175 S HA 0.645 5.115 4.470 -0.000 0.000 0.303 175 S C -1.185 173.424 174.600 0.015 0.000 1.099 175 S CA -0.403 57.890 58.200 0.156 0.000 1.077 175 S CB 1.502 64.844 63.200 0.237 0.000 1.031 175 S HN 0.677 nan 8.310 nan 0.000 0.487 176 S N 3.071 118.808 115.700 0.062 0.000 2.659 176 S HA 0.608 5.078 4.470 -0.000 0.000 0.312 176 S C -1.110 173.656 174.600 0.277 0.000 1.114 176 S CA -0.452 57.850 58.200 0.170 0.000 1.063 176 S CB 0.973 64.303 63.200 0.217 0.000 0.996 176 S HN 0.736 nan 8.310 nan 0.000 0.478 177 T N 5.256 119.887 114.554 0.130 0.000 2.791 177 T HA 0.415 4.765 4.350 -0.000 0.000 0.288 177 T C -0.871 173.697 174.700 -0.221 0.000 0.999 177 T CA -0.402 61.684 62.100 -0.023 0.000 0.952 177 T CB 0.970 69.805 68.868 -0.054 0.000 0.938 177 T HN 0.508 nan 8.240 nan 0.000 0.444 178 L N 4.399 125.299 121.223 -0.537 0.000 2.255 178 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 178 L C -0.137 176.487 176.870 -0.411 0.000 1.046 178 L CA 0.163 54.573 54.840 -0.717 0.000 0.816 178 L CB 0.671 41.907 42.059 -1.372 0.000 1.197 178 L HN 0.537 nan 8.230 nan 0.000 0.427 179 T N 6.364 120.759 114.554 -0.266 0.000 2.743 179 T HA 0.646 4.996 4.350 -0.000 0.000 0.292 179 T C -0.430 174.191 174.700 -0.132 0.000 0.972 179 T CA -0.234 61.758 62.100 -0.180 0.000 0.967 179 T CB 0.736 69.530 68.868 -0.123 0.000 0.926 179 T HN 0.281 nan 8.240 nan 0.000 0.459 180 L N 2.646 123.800 121.223 -0.114 0.000 2.257 180 L HA 0.671 5.011 4.340 -0.000 0.000 0.257 180 L C 0.818 177.677 176.870 -0.018 0.000 1.033 180 L CA -0.799 54.020 54.840 -0.035 0.000 0.835 180 L CB 1.793 43.872 42.059 0.033 0.000 1.398 180 L HN 0.719 nan 8.230 nan 0.000 0.429 181 T N -3.138 111.434 114.554 0.030 0.000 2.918 181 T HA 0.291 4.641 4.350 -0.000 0.000 0.283 181 T C 0.962 175.708 174.700 0.076 0.000 1.001 181 T CA -0.545 61.574 62.100 0.031 0.000 1.041 181 T CB 1.037 69.925 68.868 0.032 0.000 1.028 181 T HN 0.579 nan 8.240 nan 0.000 0.511 182 K N 0.599 121.037 120.400 0.063 0.000 2.074 182 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 182 K C 1.442 178.127 176.600 0.142 0.000 1.048 182 K CA 2.090 58.445 56.287 0.113 0.000 0.926 182 K CB -0.250 32.293 32.500 0.071 0.000 0.713 182 K HN 0.659 nan 8.250 nan 0.000 0.444 183 D N 0.261 120.711 120.400 0.084 0.000 2.097 183 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 183 D C 1.825 178.164 176.300 0.065 0.000 0.989 183 D CA 1.102 55.136 54.000 0.057 0.000 0.827 183 D CB -0.190 40.628 40.800 0.031 0.000 0.966 183 D HN 0.417 nan 8.370 nan 0.000 0.456 184 E N -0.228 120.027 120.200 0.092 0.000 2.085 184 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 184 E C 2.139 178.867 176.600 0.213 0.000 0.994 184 E CA 0.761 57.234 56.400 0.123 0.000 0.801 184 E CB -0.196 29.578 29.700 0.125 0.000 0.743 184 E HN 0.276 nan 8.360 nan 0.000 0.453 185 Y N 1.448 121.813 120.300 0.107 0.000 2.274 185 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 185 Y C 1.486 177.514 175.900 0.214 0.000 1.145 185 Y CA 1.841 60.038 58.100 0.161 0.000 1.203 185 Y CB 0.067 38.541 38.460 0.024 0.000 0.984 185 Y HN 0.085 nan 8.280 nan 0.000 0.533 186 E N -0.556 119.622 120.200 -0.037 0.000 2.442 186 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 186 E C 1.765 178.278 176.600 -0.146 0.000 1.030 186 E CA -0.058 56.252 56.400 -0.150 0.000 0.869 186 E CB 0.047 29.719 29.700 -0.046 0.000 0.857 186 E HN 0.423 nan 8.360 nan 0.000 0.505 187 R N 0.534 120.931 120.500 -0.172 0.000 2.323 187 R HA 0.039 4.379 4.340 -0.000 0.000 0.198 187 R C 0.212 176.108 176.300 -0.673 0.000 0.988 187 R CA 0.582 56.458 56.100 -0.373 0.000 1.041 187 R CB 0.113 30.163 30.300 -0.416 0.000 0.926 187 R HN 0.175 nan 8.270 nan 0.000 0.476 188 H N -2.302 116.709 119.070 -0.097 0.000 2.977 188 H HA 0.170 4.726 4.556 -0.000 0.000 0.350 188 H C -0.155 175.036 175.328 -0.229 0.000 1.238 188 H CA -0.725 55.214 56.048 -0.182 0.000 1.124 188 H CB 1.617 31.227 29.762 -0.254 0.000 1.866 188 H HN -0.095 nan 8.280 nan 0.000 0.550 189 N N -0.554 118.053 118.700 -0.156 0.000 2.430 189 N HA -0.041 4.699 4.740 -0.000 0.000 0.235 189 N C -0.209 175.137 175.510 -0.273 0.000 1.108 189 N CA 0.175 53.132 53.050 -0.155 0.000 0.834 189 N CB 0.852 39.286 38.487 -0.088 0.000 1.430 189 N HN 0.267 nan 8.380 nan 0.000 0.463 190 S N 0.303 115.764 115.700 -0.398 0.000 2.430 190 S HA 0.306 4.776 4.470 -0.000 0.000 0.289 190 S C -1.513 172.677 174.600 -0.684 0.000 1.143 190 S CA -0.392 57.562 58.200 -0.409 0.000 1.067 190 S CB -0.010 63.037 63.200 -0.255 0.000 0.964 190 S HN 0.201 nan 8.310 nan 0.000 0.485 191 Y N 3.024 123.080 120.300 -0.406 0.000 2.326 191 Y HA 0.409 4.959 4.550 0.000 0.000 0.331 191 Y C 0.540 176.307 175.900 -0.223 0.000 0.962 191 Y CA -0.595 57.295 58.100 -0.349 0.000 1.167 191 Y CB 2.064 40.130 38.460 -0.655 0.000 1.148 191 Y HN 0.482 nan 8.280 nan 0.000 0.463 192 T N 2.614 117.218 114.554 0.084 0.000 2.876 192 T HA 0.362 4.712 4.350 -0.000 0.000 0.289 192 T C -1.268 173.389 174.700 -0.073 0.000 1.014 192 T CA -0.569 61.538 62.100 0.012 0.000 0.986 192 T CB 1.338 70.177 68.868 -0.047 0.000 1.021 192 T HN 0.689 nan 8.240 nan 0.000 0.458 193 c N 3.559 122.008 118.600 -0.251 0.000 2.319 193 c HA 0.596 5.166 4.570 -0.000 0.000 0.323 193 c C -0.410 173.467 174.090 -0.356 0.000 1.277 193 c CA -0.430 55.542 56.329 -0.595 0.000 1.517 193 c CB -0.497 41.595 42.510 -0.698 0.000 2.206 193 c HN 0.924 nan 8.230 nan 0.000 0.486 194 E N 3.760 123.752 120.200 -0.346 0.000 2.165 194 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 194 E C -0.711 175.767 176.600 -0.203 0.000 0.889 194 E CA -0.238 56.036 56.400 -0.210 0.000 0.756 194 E CB 1.902 31.518 29.700 -0.141 0.000 1.131 194 E HN 0.828 nan 8.360 nan 0.000 0.411 195 A N 2.775 125.498 122.820 -0.162 0.000 2.304 195 A HA 0.567 4.887 4.320 -0.000 0.000 0.323 195 A C -0.371 177.158 177.584 -0.091 0.000 1.195 195 A CA -0.503 51.444 52.037 -0.149 0.000 0.826 195 A CB 1.184 20.082 19.000 -0.170 0.000 1.184 195 A HN 0.465 nan 8.150 nan 0.000 0.496 196 T N 3.149 117.662 114.554 -0.069 0.000 2.791 196 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 196 T C -0.764 173.948 174.700 0.021 0.000 0.999 196 T CA -0.139 61.947 62.100 -0.023 0.000 0.952 196 T CB 0.286 69.138 68.868 -0.027 0.000 0.938 196 T HN 0.717 nan 8.240 nan 0.000 0.444 197 H N 2.241 121.263 119.070 -0.079 0.000 2.895 197 H HA 0.268 4.824 4.556 -0.000 0.000 0.373 197 H C 0.842 176.159 175.328 -0.018 0.000 1.174 197 H CA -0.806 55.202 56.048 -0.067 0.000 1.144 197 H CB 1.866 31.571 29.762 -0.095 0.000 1.793 197 H HN 0.630 nan 8.280 nan 0.000 0.551 198 K N 0.529 120.638 120.400 -0.486 0.000 2.362 198 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 198 K C 1.035 177.585 176.600 -0.084 0.000 1.045 198 K CA 2.001 58.134 56.287 -0.257 0.000 0.936 198 K CB -0.212 32.116 32.500 -0.287 0.000 0.747 198 K HN 0.469 nan 8.250 nan 0.000 0.467 199 T N -2.384 112.207 114.554 0.061 0.000 3.163 199 T HA 0.032 4.382 4.350 -0.000 0.000 0.260 199 T C 0.453 175.216 174.700 0.105 0.000 1.156 199 T CA 0.070 62.272 62.100 0.169 0.000 1.072 199 T CB 0.015 69.081 68.868 0.329 0.000 0.937 199 T HN 0.205 nan 8.240 nan 0.000 0.528 200 S N -0.104 115.636 115.700 0.067 0.000 2.556 200 S HA 0.390 4.860 4.470 -0.000 0.000 0.280 200 S C 0.800 175.411 174.600 0.019 0.000 1.141 200 S CA -0.082 58.144 58.200 0.042 0.000 0.883 200 S CB 1.175 64.403 63.200 0.047 0.000 1.103 200 S HN 0.347 nan 8.310 nan 0.000 0.453 201 T N 0.524 115.084 114.554 0.010 0.000 3.043 201 T HA 0.187 4.537 4.350 -0.000 0.000 0.263 201 T C 0.664 175.363 174.700 -0.001 0.000 1.094 201 T CA 0.389 62.489 62.100 0.000 0.000 1.127 201 T CB -0.177 68.691 68.868 -0.000 0.000 0.905 201 T HN 0.385 nan 8.240 nan 0.000 0.490 202 S N 3.515 119.216 115.700 0.003 0.000 2.452 202 S HA 0.464 4.934 4.470 -0.000 0.000 0.284 202 S C -2.446 172.150 174.600 -0.006 0.000 1.171 202 S CA -1.051 57.148 58.200 -0.003 0.000 1.064 202 S CB 0.979 64.179 63.200 -0.000 0.000 0.967 202 S HN 0.280 nan 8.310 nan 0.000 0.484 203 P HA 0.211 nan 4.420 nan 0.000 0.271 203 P C -0.664 176.617 177.300 -0.032 0.000 1.218 203 P CA -0.244 62.840 63.100 -0.028 0.000 0.780 203 P CB 0.389 32.066 31.700 -0.039 0.000 0.901 204 I N 2.186 122.730 120.570 -0.042 0.000 2.312 204 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 204 I C -0.173 175.904 176.117 -0.066 0.000 1.031 204 I CA -0.560 60.714 61.300 -0.044 0.000 1.293 204 I CB 0.864 38.839 38.000 -0.041 0.000 1.403 204 I HN -0.029 nan 8.210 nan 0.000 0.484 205 V N 7.241 127.121 119.914 -0.056 0.000 2.513 205 V HA 0.540 4.660 4.120 -0.000 0.000 0.299 205 V C -0.001 176.059 176.094 -0.057 0.000 1.035 205 V CA -0.746 61.513 62.300 -0.068 0.000 0.889 205 V CB 1.842 33.632 31.823 -0.055 0.000 0.988 205 V HN 0.567 nan 8.190 nan 0.000 0.440 206 K N 2.695 123.054 120.400 -0.069 0.000 2.501 206 K HA 0.790 5.110 4.320 -0.000 0.000 0.252 206 K C -0.806 175.791 176.600 -0.006 0.000 0.934 206 K CA -0.391 55.873 56.287 -0.039 0.000 0.797 206 K CB 2.429 34.896 32.500 -0.056 0.000 1.270 206 K HN 0.977 nan 8.250 nan 0.000 0.431 207 S N 0.695 116.427 115.700 0.054 0.000 2.661 207 S HA 0.831 5.301 4.470 -0.000 0.000 0.268 207 S C -1.083 173.651 174.600 0.222 0.000 1.162 207 S CA -0.922 57.339 58.200 0.101 0.000 0.817 207 S CB 1.424 64.617 63.200 -0.011 0.000 1.141 207 S HN 0.558 nan 8.310 nan 0.000 0.477 208 F N -1.310 118.700 119.950 0.099 0.000 2.831 208 F HA 0.786 5.313 4.527 0.000 0.000 0.318 208 F C -1.799 174.092 175.800 0.151 0.000 1.174 208 F CA -1.002 57.058 58.000 0.100 0.000 0.918 208 F CB 0.718 39.776 39.000 0.097 0.000 1.364 208 F HN 0.601 nan 8.300 nan 0.000 0.475 209 N N 0.664 119.526 118.700 0.269 0.000 2.238 209 N HA 0.402 5.142 4.740 -0.000 0.000 0.302 209 N C 0.204 175.933 175.510 0.365 0.000 1.072 209 N CA -0.772 52.370 53.050 0.152 0.000 0.792 209 N CB 2.736 41.271 38.487 0.079 0.000 1.425 209 N HN 0.682 nan 8.380 nan 0.000 0.478 210 R N 0.540 121.210 120.500 0.284 0.000 2.112 210 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 210 R C 0.387 176.809 176.300 0.204 0.000 1.137 210 R CA 1.950 58.214 56.100 0.273 0.000 0.944 210 R CB -0.323 30.001 30.300 0.039 0.000 0.857 210 R HN 0.691 nan 8.270 nan 0.000 0.435 211 N N 0.000 118.776 118.700 0.127 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.106 53.050 0.094 0.000 0.885 211 N CB 0.000 38.520 38.487 0.054 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667