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 3b5m_1_C DATA FIRST_RESID 0 DATA SEQUENCE SLILESLVTT LDEQGRINLA PLGPIVLPPQ SPGGLPQFLL RPYEGSTTCD DATA SEQUENCE NLLASGNAVI HVIDDALLIA KTAIGKVDAS DLVVPIPGLE DTHVRLKRCH DATA SEQUENCE RWFAVRVTQR AGTPPRHELT ARCLASGLVD PFFGFNRAKH AVIEAAVAAT DATA SEQUENCE RLHLLPPEEI EEELERARIA IEKTGGEPER EALQLIRRHV RE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.016 0.000 1.055 0 S CA 0.000 58.208 58.200 0.014 0.000 1.107 0 S CB 0.000 63.212 63.200 0.019 0.000 0.593 1 L N 2.601 123.831 121.223 0.011 0.000 2.325 1 L HA 0.603 4.944 4.340 0.001 0.000 0.284 1 L C -1.177 175.713 176.870 0.032 0.000 1.089 1 L CA 0.512 55.361 54.840 0.014 0.000 0.836 1 L CB -0.619 41.440 42.059 -0.001 0.000 1.184 1 L HN 0.573 nan 8.230 nan 0.000 0.444 2 I N 5.521 126.117 120.570 0.044 0.000 2.465 2 I HA 0.291 4.462 4.170 0.001 0.000 0.291 2 I C -0.928 175.236 176.117 0.078 0.000 1.014 2 I CA -0.964 60.374 61.300 0.065 0.000 1.093 2 I CB 2.076 40.109 38.000 0.056 0.000 1.267 2 I HN 0.461 nan 8.210 nan 0.000 0.431 3 L N 6.433 127.720 121.223 0.107 0.000 2.289 3 L HA 0.387 4.728 4.340 0.001 0.000 0.285 3 L C -0.132 176.805 176.870 0.112 0.000 1.049 3 L CA 0.016 54.930 54.840 0.123 0.000 0.804 3 L CB 0.774 42.934 42.059 0.169 0.000 1.195 3 L HN 0.400 nan 8.230 nan 0.000 0.428 4 E N 4.077 124.346 120.200 0.115 0.000 2.003 4 E HA 0.243 4.594 4.350 0.001 0.000 0.279 4 E C -0.350 176.332 176.600 0.136 0.000 1.132 4 E CA -0.001 56.465 56.400 0.109 0.000 0.888 4 E CB 0.523 30.285 29.700 0.103 0.000 1.056 4 E HN 0.673 nan 8.360 nan 0.000 0.399 5 S N 2.874 118.646 115.700 0.121 0.000 2.689 5 S HA 0.689 5.160 4.470 0.001 0.000 0.306 5 S C -0.168 174.504 174.600 0.120 0.000 1.104 5 S CA -0.904 57.382 58.200 0.144 0.000 0.973 5 S CB 1.250 64.525 63.200 0.125 0.000 1.121 5 S HN 0.356 nan 8.310 nan 0.000 0.523 6 L N 1.446 122.757 121.223 0.148 0.000 2.329 6 L HA 0.684 5.025 4.340 0.001 0.000 0.279 6 L C -1.122 175.868 176.870 0.200 0.000 1.014 6 L CA -0.991 53.911 54.840 0.103 0.000 0.814 6 L CB 2.003 44.066 42.059 0.007 0.000 1.257 6 L HN 0.515 nan 8.230 nan 0.000 0.424 7 V N 1.073 121.068 119.914 0.134 0.000 2.495 7 V HA 0.433 4.554 4.120 0.001 0.000 0.298 7 V C 0.129 176.296 176.094 0.123 0.000 1.031 7 V CA -0.586 61.810 62.300 0.160 0.000 0.871 7 V CB 2.139 34.007 31.823 0.076 0.000 0.988 7 V HN 0.860 nan 8.190 nan 0.000 0.432 8 T N 1.077 115.740 114.554 0.183 0.000 2.875 8 T HA 0.803 5.154 4.350 0.001 0.000 0.284 8 T C -0.129 174.600 174.700 0.047 0.000 0.995 8 T CA -0.459 61.700 62.100 0.099 0.000 1.060 8 T CB 1.639 70.584 68.868 0.127 0.000 0.967 8 T HN 0.857 nan 8.240 nan 0.000 0.476 9 T N 0.230 114.787 114.554 0.004 0.000 2.864 9 T HA 0.691 5.042 4.350 0.001 0.000 0.299 9 T C -0.876 173.797 174.700 -0.044 0.000 1.166 9 T CA -1.129 60.950 62.100 -0.034 0.000 1.007 9 T CB 1.188 70.037 68.868 -0.032 0.000 1.219 9 T HN 0.646 nan 8.240 nan 0.000 0.506 10 L N 2.023 123.205 121.223 -0.067 0.000 2.346 10 L HA 0.560 4.901 4.340 0.001 0.000 0.274 10 L C 0.007 176.847 176.870 -0.050 0.000 1.007 10 L CA -1.128 53.678 54.840 -0.058 0.000 0.818 10 L CB 1.799 43.815 42.059 -0.072 0.000 1.284 10 L HN 0.907 nan 8.230 nan 0.000 0.424 11 D N 1.006 121.384 120.400 -0.038 0.000 2.440 11 D HA 0.026 4.667 4.640 0.001 0.000 0.269 11 D C 0.642 176.923 176.300 -0.031 0.000 1.249 11 D CA -0.299 53.681 54.000 -0.032 0.000 1.055 11 D CB 0.673 41.458 40.800 -0.025 0.000 1.104 11 D HN 0.391 nan 8.370 nan 0.000 0.561 12 E N -0.879 119.306 120.200 -0.026 0.000 2.268 12 E HA -0.148 4.203 4.350 0.001 0.000 0.195 12 E C 1.384 177.972 176.600 -0.020 0.000 0.995 12 E CA 0.905 57.292 56.400 -0.023 0.000 0.836 12 E CB -0.032 29.657 29.700 -0.018 0.000 0.763 12 E HN 0.557 nan 8.360 nan 0.000 0.491 13 Q N -0.889 118.899 119.800 -0.019 0.000 2.247 13 Q HA 0.186 4.526 4.340 0.001 0.000 0.204 13 Q C 0.738 176.726 176.000 -0.019 0.000 0.872 13 Q CA 0.331 56.123 55.803 -0.017 0.000 0.951 13 Q CB 1.054 29.783 28.738 -0.014 0.000 1.099 13 Q HN 0.333 nan 8.270 nan 0.000 0.501 14 G N 1.712 110.498 108.800 -0.024 0.000 2.159 14 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 14 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 14 G C -0.006 174.878 174.900 -0.027 0.000 0.977 14 G CA -0.270 44.814 45.100 -0.027 0.000 0.652 14 G HN 0.221 nan 8.290 nan 0.000 0.531 15 R N -0.238 120.248 120.500 -0.024 0.000 2.491 15 R HA 0.477 4.818 4.340 0.001 0.000 0.283 15 R C 0.544 176.829 176.300 -0.025 0.000 1.072 15 R CA -0.097 55.989 56.100 -0.022 0.000 1.048 15 R CB 0.625 30.914 30.300 -0.018 0.000 0.983 15 R HN 0.336 nan 8.270 nan 0.000 0.450 16 I N 2.275 122.831 120.570 -0.024 0.000 2.365 16 I HA 0.102 4.273 4.170 0.001 0.000 0.291 16 I C 0.159 176.263 176.117 -0.021 0.000 1.004 16 I CA -0.304 60.981 61.300 -0.025 0.000 1.311 16 I CB 1.210 39.194 38.000 -0.026 0.000 1.401 16 I HN 0.530 nan 8.210 nan 0.000 0.491 17 N N 5.534 124.223 118.700 -0.019 0.000 2.361 17 N HA 0.632 5.373 4.740 0.001 0.000 0.302 17 N C -1.603 173.900 175.510 -0.012 0.000 1.074 17 N CA -0.575 52.466 53.050 -0.015 0.000 0.850 17 N CB 1.560 40.041 38.487 -0.011 0.000 1.228 17 N HN 0.413 nan 8.380 nan 0.000 0.491 18 L N 2.755 123.967 121.223 -0.017 0.000 2.376 18 L HA 0.930 5.271 4.340 0.001 0.000 0.275 18 L C -1.304 175.557 176.870 -0.016 0.000 0.987 18 L CA -0.353 54.474 54.840 -0.022 0.000 0.828 18 L CB 1.155 43.185 42.059 -0.047 0.000 1.249 18 L HN 0.709 nan 8.230 nan 0.000 0.409 19 A N 5.123 127.941 122.820 -0.002 0.000 2.609 19 A HA 0.938 5.259 4.320 0.001 0.000 0.291 19 A C -3.047 174.545 177.584 0.013 0.000 1.096 19 A CA -1.362 50.675 52.037 0.001 0.000 0.684 19 A CB 1.466 20.471 19.000 0.008 0.000 1.282 19 A HN 0.481 nan 8.150 nan 0.000 0.412 20 P HA 0.576 nan 4.420 nan 0.000 0.274 20 P C -1.040 176.279 177.300 0.033 0.000 1.231 20 P CA -0.111 63.003 63.100 0.023 0.000 0.790 20 P CB 0.733 32.439 31.700 0.010 0.000 0.951 21 L N 1.116 122.366 121.223 0.045 0.000 2.506 21 L HA 0.683 5.024 4.340 0.001 0.000 0.257 21 L C -0.242 176.660 176.870 0.053 0.000 0.964 21 L CA -0.192 54.675 54.840 0.046 0.000 0.836 21 L CB 2.024 44.107 42.059 0.040 0.000 1.384 21 L HN 0.477 nan 8.230 nan 0.000 0.410 22 G N 3.282 112.115 108.800 0.055 0.000 4.373 22 G HA2 0.478 4.439 3.960 0.001 0.000 0.337 22 G HA3 0.478 4.439 3.960 0.001 0.000 0.337 22 G C -2.730 172.214 174.900 0.073 0.000 1.442 22 G CA -0.968 44.171 45.100 0.064 0.000 1.150 22 G HN 0.404 nan 8.290 nan 0.000 0.517 23 P HA 0.194 nan 4.420 nan 0.000 0.271 23 P C 0.216 177.606 177.300 0.150 0.000 1.218 23 P CA -0.143 63.025 63.100 0.112 0.000 0.780 23 P CB 1.827 33.579 31.700 0.088 0.000 0.901 24 I N 2.035 122.686 120.570 0.135 0.000 2.441 24 I HA 0.064 4.235 4.170 0.001 0.000 0.287 24 I C 0.500 176.675 176.117 0.097 0.000 1.049 24 I CA -0.650 60.706 61.300 0.095 0.000 1.381 24 I CB 0.973 39.007 38.000 0.057 0.000 1.409 24 I HN 0.038 nan 8.210 nan 0.000 0.523 25 V N 7.937 127.866 119.914 0.025 0.000 2.432 25 V HA 0.228 4.349 4.120 0.001 0.000 0.271 25 V C 0.368 176.357 176.094 -0.176 0.000 1.046 25 V CA -0.231 61.984 62.300 -0.142 0.000 0.945 25 V CB 0.748 32.506 31.823 -0.108 0.000 0.992 25 V HN 0.458 nan 8.190 nan 0.000 0.471 26 L N 6.803 127.862 121.223 -0.274 0.000 2.352 26 L HA 0.529 4.870 4.340 0.001 0.000 0.269 26 L C -2.174 174.567 176.870 -0.215 0.000 1.034 26 L CA -2.055 52.669 54.840 -0.192 0.000 0.806 26 L CB 1.470 43.433 42.059 -0.161 0.000 1.244 26 L HN 0.393 nan 8.230 nan 0.000 0.447 27 P HA 0.043 nan 4.420 nan 0.000 0.267 27 P C -2.457 174.758 177.300 -0.141 0.000 1.201 27 P CA -0.639 62.387 63.100 -0.124 0.000 0.775 27 P CB -0.296 31.355 31.700 -0.082 0.000 0.854 28 P HA 0.085 nan 4.420 nan 0.000 0.272 28 P C 0.319 177.571 177.300 -0.079 0.000 1.240 28 P CA 0.032 63.064 63.100 -0.114 0.000 0.791 28 P CB 0.775 32.420 31.700 -0.092 0.000 0.978 29 Q N -0.578 119.183 119.800 -0.065 0.000 2.297 29 Q HA 0.045 4.386 4.340 0.001 0.000 0.204 29 Q C 0.103 176.082 176.000 -0.035 0.000 0.962 29 Q CA 0.991 56.768 55.803 -0.044 0.000 0.879 29 Q CB 0.110 28.828 28.738 -0.033 0.000 0.947 29 Q HN 0.409 nan 8.270 nan 0.000 0.462 30 S N 0.148 115.826 115.700 -0.037 0.000 2.541 30 S HA 0.358 4.829 4.470 0.001 0.000 0.271 30 S C -2.731 171.849 174.600 -0.032 0.000 1.133 30 S CA -1.226 56.956 58.200 -0.029 0.000 0.876 30 S CB 1.872 65.059 63.200 -0.023 0.000 1.105 30 S HN -0.042 nan 8.310 nan 0.000 0.470 31 P HA 0.198 nan 4.420 nan 0.000 0.264 31 P C 0.927 178.211 177.300 -0.026 0.000 1.193 31 P CA 0.947 64.030 63.100 -0.028 0.000 0.763 31 P CB 0.080 31.767 31.700 -0.022 0.000 0.810 32 G N 1.822 110.605 108.800 -0.028 0.000 2.205 32 G HA2 -0.191 3.770 3.960 0.001 0.000 0.261 32 G HA3 -0.191 3.770 3.960 0.001 0.000 0.261 32 G C 0.577 175.461 174.900 -0.026 0.000 0.980 32 G CA 0.052 45.137 45.100 -0.025 0.000 0.632 32 G HN 0.911 nan 8.290 nan 0.000 0.533 33 G N -0.601 108.180 108.800 -0.032 0.000 2.616 33 G HA2 0.578 4.538 3.960 0.001 0.000 0.268 33 G HA3 0.578 4.538 3.960 0.001 0.000 0.268 33 G C 0.466 175.342 174.900 -0.040 0.000 1.213 33 G CA -0.575 44.506 45.100 -0.032 0.000 0.926 33 G HN 0.666 nan 8.290 nan 0.000 0.523 34 L N 1.765 122.970 121.223 -0.030 0.000 2.452 34 L HA 0.216 4.556 4.340 0.001 0.000 0.267 34 L C -1.369 175.415 176.870 -0.143 0.000 1.188 34 L CA -1.395 53.429 54.840 -0.027 0.000 0.821 34 L CB 0.868 42.951 42.059 0.040 0.000 1.102 34 L HN 0.360 nan 8.230 nan 0.000 0.470 35 P HA 0.050 nan 4.420 nan 0.000 0.270 35 P C -1.176 175.745 177.300 -0.632 0.000 1.223 35 P CA -0.252 62.535 63.100 -0.521 0.000 0.785 35 P CB 0.740 31.949 31.700 -0.818 0.000 0.923 36 Q N 0.290 119.748 119.800 -0.570 0.000 2.169 36 Q HA 0.597 4.938 4.340 0.001 0.000 0.234 36 Q C -0.819 174.722 176.000 -0.765 0.000 0.980 36 Q CA -0.441 55.078 55.803 -0.473 0.000 0.941 36 Q CB 0.925 29.545 28.738 -0.198 0.000 1.199 36 Q HN 0.385 nan 8.270 nan 0.000 0.496 37 F N 0.395 120.293 119.950 -0.087 0.000 2.578 37 F HA 0.380 4.907 4.527 0.001 0.000 0.311 37 F C -0.939 174.841 175.800 -0.032 0.000 1.094 37 F CA -0.953 57.002 58.000 -0.075 0.000 0.923 37 F CB 1.320 40.269 39.000 -0.085 0.000 1.230 37 F HN 0.250 nan 8.300 nan 0.000 0.450 38 L N 4.439 125.758 121.223 0.160 0.000 2.280 38 L HA 0.610 4.951 4.340 0.001 0.000 0.287 38 L C -1.250 175.692 176.870 0.120 0.000 1.023 38 L CA -0.444 54.462 54.840 0.110 0.000 0.819 38 L CB 0.733 42.831 42.059 0.066 0.000 1.212 38 L HN 0.475 nan 8.230 nan 0.000 0.420 39 L N 5.915 127.201 121.223 0.105 0.000 2.295 39 L HA 0.581 4.921 4.340 0.001 0.000 0.285 39 L C 0.222 177.146 176.870 0.091 0.000 1.035 39 L CA -0.524 54.368 54.840 0.087 0.000 0.806 39 L CB 1.036 43.135 42.059 0.066 0.000 1.214 39 L HN 0.557 nan 8.230 nan 0.000 0.426 40 R N 3.180 123.737 120.500 0.095 0.000 2.748 40 R HA 0.293 4.634 4.340 0.001 0.000 0.283 40 R C -2.432 173.950 176.300 0.136 0.000 1.507 40 R CA -1.459 54.712 56.100 0.118 0.000 1.666 40 R CB 0.639 31.001 30.300 0.102 0.000 1.237 40 R HN 0.426 nan 8.270 nan 0.000 0.633 41 P HA -0.068 nan 4.420 nan 0.000 0.272 41 P C -0.938 176.482 177.300 0.201 0.000 1.223 41 P CA -0.264 62.910 63.100 0.125 0.000 0.784 41 P CB 0.732 32.458 31.700 0.044 0.000 0.923 42 Y N 1.266 121.606 120.300 0.067 0.000 2.359 42 Y HA 0.168 4.719 4.550 0.001 0.000 0.334 42 Y C 0.891 176.848 175.900 0.095 0.000 1.058 42 Y CA -0.677 57.472 58.100 0.081 0.000 1.244 42 Y CB 0.464 38.949 38.460 0.042 0.000 1.187 42 Y HN 0.387 nan 8.280 nan 0.000 0.510 43 E N 4.259 124.220 120.200 -0.398 0.000 2.465 43 E HA 0.295 4.646 4.350 0.001 0.000 0.260 43 E C 1.078 177.506 176.600 -0.286 0.000 0.980 43 E CA 1.410 57.675 56.400 -0.225 0.000 0.927 43 E CB -0.074 29.503 29.700 -0.205 0.000 0.934 43 E HN 0.909 nan 8.360 nan 0.000 0.459 44 G N 3.128 111.870 108.800 -0.096 0.000 2.217 44 G HA2 -0.313 3.648 3.960 0.001 0.000 0.246 44 G HA3 -0.313 3.648 3.960 0.001 0.000 0.246 44 G C 0.304 175.220 174.900 0.025 0.000 0.990 44 G CA 0.400 45.479 45.100 -0.036 0.000 0.627 44 G HN 1.188 nan 8.290 nan 0.000 0.522 45 S N -0.003 115.736 115.700 0.065 0.000 2.593 45 S HA 0.543 5.013 4.470 0.001 0.000 0.269 45 S C 1.438 176.058 174.600 0.033 0.000 1.334 45 S CA 0.965 59.220 58.200 0.092 0.000 1.015 45 S CB 1.456 64.746 63.200 0.150 0.000 0.912 45 S HN 0.467 nan 8.310 nan 0.000 0.541 46 T N 2.236 116.806 114.554 0.027 0.000 2.746 46 T HA -0.101 4.250 4.350 0.001 0.000 0.267 46 T C 1.894 176.591 174.700 -0.004 0.000 1.039 46 T CA 2.043 64.146 62.100 0.005 0.000 1.142 46 T CB -0.906 67.965 68.868 0.004 0.000 0.866 46 T HN 0.808 nan 8.240 nan 0.000 0.444 47 T N 1.003 115.562 114.554 0.007 0.000 2.684 47 T HA -0.172 4.179 4.350 0.001 0.000 0.267 47 T C 2.268 176.955 174.700 -0.022 0.000 1.036 47 T CA 1.304 63.404 62.100 0.000 0.000 1.148 47 T CB -0.838 68.042 68.868 0.019 0.000 0.863 47 T HN 0.501 nan 8.240 nan 0.000 0.436 48 C N 1.651 120.936 119.300 -0.025 0.000 2.432 48 C HA -0.113 4.348 4.460 0.001 0.000 0.277 48 C C 2.468 177.385 174.990 -0.120 0.000 1.249 48 C CA 0.955 59.917 59.018 -0.093 0.000 1.725 48 C CB -1.234 26.444 27.740 -0.103 0.000 2.028 48 C HN 0.504 nan 8.230 nan 0.000 0.477 49 D N 0.796 121.150 120.400 -0.078 0.000 2.123 49 D HA -0.114 4.526 4.640 0.001 0.000 0.196 49 D C 1.822 178.084 176.300 -0.063 0.000 0.992 49 D CA 1.390 55.349 54.000 -0.069 0.000 0.833 49 D CB -0.629 40.147 40.800 -0.040 0.000 0.954 49 D HN 0.546 nan 8.370 nan 0.000 0.455 50 N N 0.197 118.865 118.700 -0.052 0.000 2.216 50 N HA -0.031 4.710 4.740 0.001 0.000 0.183 50 N C 2.070 177.546 175.510 -0.057 0.000 1.017 50 N CA 0.199 53.219 53.050 -0.050 0.000 0.861 50 N CB -0.332 38.129 38.487 -0.043 0.000 0.986 50 N HN 0.225 nan 8.380 nan 0.000 0.428 51 L N 0.468 121.654 121.223 -0.062 0.000 2.046 51 L HA -0.068 4.273 4.340 0.001 0.000 0.208 51 L C 1.994 178.825 176.870 -0.066 0.000 1.077 51 L CA 0.857 55.661 54.840 -0.059 0.000 0.747 51 L CB -0.281 41.744 42.059 -0.057 0.000 0.896 51 L HN 0.122 nan 8.230 nan 0.000 0.432 52 L N -1.089 120.076 121.223 -0.096 0.000 2.217 52 L HA -0.116 4.225 4.340 0.001 0.000 0.211 52 L C 2.660 179.498 176.870 -0.054 0.000 1.107 52 L CA 0.784 55.570 54.840 -0.089 0.000 0.783 52 L CB -0.612 41.366 42.059 -0.136 0.000 0.919 52 L HN 0.222 nan 8.230 nan 0.000 0.442 53 A N -0.157 122.633 122.820 -0.050 0.000 1.878 53 A HA -0.117 4.204 4.320 0.001 0.000 0.213 53 A C 2.456 180.021 177.584 -0.032 0.000 1.192 53 A CA 1.555 53.571 52.037 -0.036 0.000 0.619 53 A CB -0.336 18.643 19.000 -0.036 0.000 0.837 53 A HN 0.436 nan 8.150 nan 0.000 0.446 54 S N -2.780 112.895 115.700 -0.041 0.000 2.497 54 S HA 0.392 4.863 4.470 0.001 0.000 0.221 54 S C 1.551 176.131 174.600 -0.033 0.000 1.037 54 S CA 1.238 59.412 58.200 -0.043 0.000 0.920 54 S CB 0.002 63.160 63.200 -0.070 0.000 0.800 54 S HN 1.897 nan 8.310 nan 0.000 0.505 55 G N 1.687 110.471 108.800 -0.027 0.000 2.168 55 G HA2 -0.223 3.738 3.960 0.001 0.000 0.263 55 G HA3 -0.223 3.738 3.960 0.001 0.000 0.263 55 G C -0.213 174.690 174.900 0.006 0.000 0.977 55 G CA 0.296 45.395 45.100 -0.003 0.000 0.659 55 G HN 0.579 nan 8.290 nan 0.000 0.533 56 N N 0.353 119.023 118.700 -0.049 0.000 2.319 56 N HA 0.844 5.585 4.740 0.001 0.000 0.305 56 N C -0.040 175.407 175.510 -0.106 0.000 1.103 56 N CA 0.474 53.461 53.050 -0.104 0.000 0.815 56 N CB 2.136 40.370 38.487 -0.420 0.000 1.288 56 N HN 1.052 nan 8.380 nan 0.000 0.493 57 A N 0.227 123.041 122.820 -0.010 0.000 2.586 57 A HA 0.652 4.973 4.320 0.001 0.000 0.290 57 A C -1.655 176.021 177.584 0.154 0.000 1.086 57 A CA -0.538 51.512 52.037 0.022 0.000 0.665 57 A CB 1.039 20.051 19.000 0.020 0.000 1.279 57 A HN 0.273 nan 8.150 nan 0.000 0.423 58 V N 1.353 121.337 119.914 0.116 0.000 2.444 58 V HA 0.440 4.561 4.120 0.001 0.000 0.294 58 V C -0.548 175.542 176.094 -0.005 0.000 1.022 58 V CA -0.154 62.193 62.300 0.078 0.000 0.850 58 V CB 1.318 33.158 31.823 0.029 0.000 0.992 58 V HN 0.666 nan 8.190 nan 0.000 0.426 59 I N 4.724 125.265 120.570 -0.049 0.000 2.331 59 I HA 0.447 4.618 4.170 0.001 0.000 0.292 59 I C -0.453 175.669 176.117 0.008 0.000 0.998 59 I CA -0.335 60.949 61.300 -0.027 0.000 1.267 59 I CB 0.964 38.793 38.000 -0.286 0.000 1.386 59 I HN 0.648 nan 8.210 nan 0.000 0.476 60 H N 4.188 123.353 119.070 0.159 0.000 2.495 60 H HA 0.428 4.985 4.556 0.002 0.000 0.348 60 H C -0.715 174.737 175.328 0.205 0.000 1.113 60 H CA -0.681 55.475 56.048 0.181 0.000 1.195 60 H CB 1.785 31.634 29.762 0.145 0.000 1.521 60 H HN 0.198 nan 8.280 nan 0.000 0.509 61 V N 5.502 125.617 119.914 0.336 0.000 2.408 61 V HA 0.198 4.319 4.120 0.001 0.000 0.267 61 V C 0.153 176.502 176.094 0.424 0.000 1.047 61 V CA -0.313 62.214 62.300 0.379 0.000 0.937 61 V CB 0.119 32.171 31.823 0.381 0.000 0.999 61 V HN 0.589 nan 8.190 nan 0.000 0.472 62 I N 2.592 123.407 120.570 0.408 0.000 2.865 62 I HA 0.614 4.784 4.170 0.001 0.000 0.302 62 I C -0.088 176.150 176.117 0.201 0.000 1.140 62 I CA -1.014 60.450 61.300 0.272 0.000 1.021 62 I CB 2.383 40.469 38.000 0.144 0.000 1.233 62 I HN 0.589 nan 8.210 nan 0.000 0.427 63 D N 0.943 121.232 120.400 -0.184 0.000 2.368 63 D HA 0.089 4.730 4.640 0.001 0.000 0.218 63 D C -0.049 176.152 176.300 -0.166 0.000 1.112 63 D CA -0.000 53.751 54.000 -0.414 0.000 0.834 63 D CB -0.094 40.070 40.800 -1.061 0.000 0.953 63 D HN 0.478 nan 8.370 nan 0.000 0.505 64 D N 0.726 121.085 120.400 -0.068 0.000 2.494 64 D HA 0.344 4.985 4.640 0.001 0.000 0.217 64 D C 1.147 177.437 176.300 -0.016 0.000 1.153 64 D CA -0.297 53.672 54.000 -0.051 0.000 0.954 64 D CB 0.891 41.667 40.800 -0.040 0.000 1.034 64 D HN 0.117 nan 8.370 nan 0.000 0.518 65 A N 3.491 126.301 122.820 -0.015 0.000 1.969 65 A HA -0.156 4.164 4.320 0.001 0.000 0.218 65 A C 1.929 179.508 177.584 -0.009 0.000 1.169 65 A CA 0.665 52.708 52.037 0.010 0.000 0.635 65 A CB -0.300 18.711 19.000 0.018 0.000 0.810 65 A HN 0.554 nan 8.150 nan 0.000 0.445 66 L N -0.760 120.446 121.223 -0.029 0.000 2.012 66 L HA -0.126 4.215 4.340 0.001 0.000 0.210 66 L C 2.177 179.029 176.870 -0.029 0.000 1.073 66 L CA 2.064 56.886 54.840 -0.031 0.000 0.748 66 L CB -0.574 41.461 42.059 -0.041 0.000 0.891 66 L HN 0.323 nan 8.230 nan 0.000 0.431 67 L N -0.734 120.471 121.223 -0.030 0.000 2.141 67 L HA -0.106 4.235 4.340 0.001 0.000 0.209 67 L C 2.315 179.169 176.870 -0.026 0.000 1.094 67 L CA 1.566 56.387 54.840 -0.032 0.000 0.763 67 L CB -0.469 41.567 42.059 -0.038 0.000 0.908 67 L HN 0.306 nan 8.230 nan 0.000 0.437 68 I N -0.576 119.987 120.570 -0.012 0.000 2.127 68 I HA -0.333 3.838 4.170 0.001 0.000 0.241 68 I C 2.586 178.690 176.117 -0.022 0.000 1.075 68 I CA 1.270 62.568 61.300 -0.004 0.000 1.334 68 I CB -0.665 37.348 38.000 0.021 0.000 1.040 68 I HN 0.345 nan 8.210 nan 0.000 0.405 69 A N 0.866 123.671 122.820 -0.024 0.000 1.883 69 A HA -0.261 4.060 4.320 0.001 0.000 0.217 69 A C 2.313 179.861 177.584 -0.061 0.000 1.186 69 A CA 1.895 53.908 52.037 -0.041 0.000 0.624 69 A CB -0.545 18.437 19.000 -0.030 0.000 0.822 69 A HN 0.340 nan 8.150 nan 0.000 0.444 70 K N -0.786 119.585 120.400 -0.049 0.000 2.057 70 K HA -0.128 4.193 4.320 0.001 0.000 0.207 70 K C 2.135 178.699 176.600 -0.061 0.000 1.049 70 K CA 1.871 58.127 56.287 -0.052 0.000 0.931 70 K CB -0.390 32.086 32.500 -0.040 0.000 0.714 70 K HN 0.747 nan 8.250 nan 0.000 0.440 71 T N -1.753 112.770 114.554 -0.052 0.000 3.067 71 T HA 0.142 4.493 4.350 0.001 0.000 0.261 71 T C 1.924 176.587 174.700 -0.061 0.000 1.110 71 T CA 0.606 62.677 62.100 -0.049 0.000 1.113 71 T CB 0.140 68.987 68.868 -0.036 0.000 0.917 71 T HN 0.128 nan 8.240 nan 0.000 0.499 72 A N 2.181 124.953 122.820 -0.079 0.000 1.970 72 A HA 0.277 4.598 4.320 0.001 0.000 0.216 72 A C 2.310 179.782 177.584 -0.187 0.000 1.170 72 A CA 1.113 53.086 52.037 -0.107 0.000 0.645 72 A CB -0.620 18.320 19.000 -0.099 0.000 0.816 72 A HN 0.798 nan 8.150 nan 0.000 0.447 73 I N -4.910 115.521 120.570 -0.231 0.000 3.462 73 I HA 0.489 4.660 4.170 0.001 0.000 0.290 73 I C 0.889 176.890 176.117 -0.194 0.000 1.236 73 I CA 0.567 61.622 61.300 -0.407 0.000 1.418 73 I CB 0.172 37.896 38.000 -0.461 0.000 1.102 73 I HN 0.211 nan 8.210 nan 0.000 0.441 74 G N 0.935 109.675 108.800 -0.101 0.000 2.554 74 G HA2 0.385 4.346 3.960 0.001 0.000 0.306 74 G HA3 0.385 4.346 3.960 0.001 0.000 0.306 74 G C -1.691 173.190 174.900 -0.032 0.000 1.320 74 G CA -0.952 44.123 45.100 -0.041 0.000 0.800 74 G HN 0.031 nan 8.290 nan 0.000 0.481 75 K N -0.101 120.289 120.400 -0.017 0.000 2.234 75 K HA 0.575 4.896 4.320 0.001 0.000 0.282 75 K C -0.759 175.830 176.600 -0.019 0.000 1.039 75 K CA -0.432 55.846 56.287 -0.016 0.000 0.928 75 K CB 2.114 34.609 32.500 -0.008 0.000 1.039 75 K HN 0.170 nan 8.250 nan 0.000 0.470 76 V N 2.705 122.605 119.914 -0.023 0.000 2.417 76 V HA 0.041 4.162 4.120 0.001 0.000 0.291 76 V C -0.348 175.731 176.094 -0.024 0.000 1.024 76 V CA -0.862 61.423 62.300 -0.025 0.000 0.861 76 V CB 1.599 33.403 31.823 -0.032 0.000 0.985 76 V HN 0.723 nan 8.190 nan 0.000 0.436 77 D N 4.154 124.541 120.400 -0.022 0.000 2.342 77 D HA 0.265 4.905 4.640 0.001 0.000 0.260 77 D C 0.662 176.946 176.300 -0.027 0.000 1.278 77 D CA 0.189 54.176 54.000 -0.022 0.000 0.910 77 D CB 1.656 42.444 40.800 -0.019 0.000 1.079 77 D HN 0.646 nan 8.370 nan 0.000 0.496 78 A N 3.053 125.855 122.820 -0.030 0.000 2.348 78 A HA 0.076 4.397 4.320 0.001 0.000 0.224 78 A C 2.087 179.650 177.584 -0.035 0.000 1.227 78 A CA -0.131 51.884 52.037 -0.038 0.000 0.885 78 A CB 0.117 19.090 19.000 -0.045 0.000 0.933 78 A HN 0.499 nan 8.150 nan 0.000 0.506 79 S N 0.865 116.548 115.700 -0.029 0.000 2.387 79 S HA -0.147 4.324 4.470 0.001 0.000 0.230 79 S C 1.037 175.621 174.600 -0.028 0.000 1.035 79 S CA 1.674 59.858 58.200 -0.027 0.000 1.014 79 S CB -0.185 63.001 63.200 -0.022 0.000 0.836 79 S HN 0.623 nan 8.310 nan 0.000 0.466 80 D N 0.407 120.790 120.400 -0.027 0.000 2.349 80 D HA 0.196 4.837 4.640 0.001 0.000 0.214 80 D C 1.079 177.361 176.300 -0.031 0.000 1.063 80 D CA 0.174 54.158 54.000 -0.026 0.000 0.847 80 D CB 0.135 40.922 40.800 -0.022 0.000 0.933 80 D HN 0.342 nan 8.370 nan 0.000 0.513 81 L N 0.377 121.577 121.223 -0.037 0.000 2.607 81 L HA 0.136 4.476 4.340 0.001 0.000 0.228 81 L C 0.687 177.527 176.870 -0.051 0.000 1.123 81 L CA 0.011 54.824 54.840 -0.045 0.000 0.890 81 L CB 0.402 42.427 42.059 -0.056 0.000 1.103 81 L HN -0.127 nan 8.230 nan 0.000 0.468 82 V N -2.449 117.436 119.914 -0.047 0.000 3.074 82 V HA 0.812 4.932 4.120 0.001 0.000 0.314 82 V C -0.416 175.645 176.094 -0.054 0.000 1.117 82 V CA -0.846 61.423 62.300 -0.052 0.000 1.014 82 V CB 2.101 33.895 31.823 -0.047 0.000 1.057 82 V HN -0.140 nan 8.190 nan 0.000 0.438 83 V N -1.805 118.065 119.914 -0.074 0.000 2.876 83 V HA 0.792 4.913 4.120 0.001 0.000 0.312 83 V C -2.955 173.074 176.094 -0.108 0.000 1.085 83 V CA -2.569 59.683 62.300 -0.080 0.000 0.945 83 V CB 1.488 33.263 31.823 -0.080 0.000 1.017 83 V HN 0.824 nan 8.190 nan 0.000 0.428 84 P HA 0.364 nan 4.420 nan 0.000 0.268 84 P C -0.343 176.872 177.300 -0.141 0.000 1.205 84 P CA 0.074 63.120 63.100 -0.090 0.000 0.771 84 P CB 0.406 32.075 31.700 -0.052 0.000 0.858 85 I N 5.014 125.479 120.570 -0.174 0.000 2.416 85 I HA 0.160 4.330 4.170 0.001 0.000 0.288 85 I C -1.924 174.121 176.117 -0.121 0.000 1.051 85 I CA -2.355 58.785 61.300 -0.265 0.000 1.375 85 I CB 0.743 38.502 38.000 -0.402 0.000 1.407 85 I HN 0.156 nan 8.210 nan 0.000 0.516 86 P HA 0.004 nan 4.420 nan 0.000 0.262 86 P C 0.806 178.109 177.300 0.003 0.000 1.182 86 P CA 0.751 63.842 63.100 -0.016 0.000 0.761 86 P CB 0.554 32.264 31.700 0.017 0.000 0.795 87 G N 2.608 111.411 108.800 0.006 0.000 2.225 87 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 87 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 87 G C 0.306 175.212 174.900 0.010 0.000 0.988 87 G CA 0.114 45.221 45.100 0.011 0.000 0.625 87 G HN 0.521 nan 8.290 nan 0.000 0.527 88 L N -0.265 120.961 121.223 0.004 0.000 3.425 88 L HA 0.348 4.689 4.340 0.001 0.000 0.330 88 L C 1.381 178.287 176.870 0.060 0.000 1.317 88 L CA -0.179 54.687 54.840 0.043 0.000 0.940 88 L CB 0.821 42.869 42.059 -0.018 0.000 1.378 88 L HN 0.074 nan 8.230 nan 0.000 0.611 89 E N 0.225 120.438 120.200 0.022 0.000 2.204 89 E HA -0.159 4.192 4.350 0.001 0.000 0.194 89 E C 1.044 177.650 176.600 0.011 0.000 0.989 89 E CA 1.060 57.462 56.400 0.003 0.000 0.824 89 E CB 0.153 29.848 29.700 -0.008 0.000 0.756 89 E HN 0.325 nan 8.360 nan 0.000 0.477 90 D N -1.135 119.279 120.400 0.023 0.000 2.348 90 D HA -0.010 4.631 4.640 0.001 0.000 0.211 90 D C 1.331 177.635 176.300 0.005 0.000 0.998 90 D CA 1.239 55.246 54.000 0.011 0.000 0.873 90 D CB 0.333 41.141 40.800 0.012 0.000 0.925 90 D HN 0.320 nan 8.370 nan 0.000 0.524 91 T N -3.639 110.937 114.554 0.038 0.000 2.969 91 T HA 0.145 4.496 4.350 0.001 0.000 0.258 91 T C 0.248 174.825 174.700 -0.204 0.000 0.962 91 T CA -0.159 61.917 62.100 -0.040 0.000 0.903 91 T CB 0.503 69.401 68.868 0.050 0.000 1.177 91 T HN -0.050 nan 8.240 nan 0.000 0.511 92 H N 0.976 120.024 119.070 -0.036 0.000 2.856 92 H HA 0.675 5.231 4.556 0.001 0.000 0.355 92 H C -0.913 174.357 175.328 -0.096 0.000 1.079 92 H CA -0.865 55.151 56.048 -0.052 0.000 1.240 92 H CB 2.351 32.083 29.762 -0.050 0.000 1.701 92 H HN 0.312 nan 8.280 nan 0.000 0.527 93 V N 0.893 120.815 119.914 0.013 0.000 2.823 93 V HA 0.830 4.951 4.120 0.001 0.000 0.312 93 V C -0.396 175.671 176.094 -0.046 0.000 1.072 93 V CA -1.142 61.127 62.300 -0.052 0.000 0.937 93 V CB 2.163 33.963 31.823 -0.037 0.000 1.013 93 V HN 0.888 nan 8.190 nan 0.000 0.430 94 R N 3.454 123.877 120.500 -0.129 0.000 2.803 94 R HA 0.795 5.136 4.340 0.001 0.000 0.276 94 R C -0.929 175.397 176.300 0.044 0.000 0.978 94 R CA -0.939 55.169 56.100 0.014 0.000 0.939 94 R CB 1.534 31.549 30.300 -0.474 0.000 1.179 94 R HN 0.740 nan 8.270 nan 0.000 0.472 95 L N 2.723 124.021 121.223 0.126 0.000 2.490 95 L HA 0.045 4.386 4.340 0.001 0.000 0.274 95 L C 1.144 178.012 176.870 -0.003 0.000 1.201 95 L CA 0.155 54.956 54.840 -0.064 0.000 0.869 95 L CB 0.496 42.423 42.059 -0.219 0.000 1.123 95 L HN 0.796 nan 8.230 nan 0.000 0.484 96 K N 2.099 122.485 120.400 -0.024 0.000 2.057 96 K HA -0.046 4.275 4.320 0.001 0.000 0.207 96 K C 0.234 176.849 176.600 0.026 0.000 1.049 96 K CA 1.113 57.397 56.287 -0.005 0.000 0.931 96 K CB 0.041 32.532 32.500 -0.014 0.000 0.714 96 K HN 0.410 nan 8.250 nan 0.000 0.440 97 R N 0.972 121.483 120.500 0.018 0.000 2.288 97 R HA 0.258 4.599 4.340 0.001 0.000 0.326 97 R C -0.504 175.832 176.300 0.061 0.000 0.959 97 R CA -0.296 55.826 56.100 0.036 0.000 0.834 97 R CB 0.874 31.179 30.300 0.009 0.000 1.157 97 R HN 0.314 nan 8.270 nan 0.000 0.470 98 C N -0.899 118.475 119.300 0.123 0.000 3.306 98 C HA 0.332 4.793 4.460 0.001 0.000 0.335 98 C C 1.296 176.423 174.990 0.228 0.000 1.382 98 C CA -0.868 58.261 59.018 0.186 0.000 1.254 98 C CB 1.380 29.293 27.740 0.289 0.000 1.555 98 C HN 0.960 nan 8.230 nan 0.000 0.463 99 H N 0.906 120.084 119.070 0.180 0.000 2.355 99 H HA 0.403 4.960 4.556 0.002 0.000 0.303 99 H C 0.855 176.238 175.328 0.092 0.000 1.061 99 H CA 2.016 58.169 56.048 0.175 0.000 1.368 99 H CB 0.213 30.177 29.762 0.335 0.000 1.412 99 H HN 0.806 nan 8.280 nan 0.000 0.523 100 R N -0.119 120.277 120.500 -0.174 0.000 2.668 100 R HA 0.235 4.575 4.340 0.001 0.000 0.272 100 R C -1.716 174.407 176.300 -0.296 0.000 1.019 100 R CA -0.863 54.953 56.100 -0.474 0.000 0.894 100 R CB 1.376 31.261 30.300 -0.693 0.000 1.228 100 R HN 0.395 nan 8.270 nan 0.000 0.460 101 W N 2.743 123.733 121.300 -0.517 0.000 2.936 101 W HA 0.556 5.217 4.660 0.001 0.000 0.338 101 W C -2.061 174.084 176.519 -0.623 0.000 1.121 101 W CA -1.140 55.892 57.345 -0.521 0.000 1.209 101 W CB 0.715 29.940 29.460 -0.392 0.000 1.420 101 W HN 0.326 nan 8.180 nan 0.000 0.516 102 F N 2.219 122.204 119.950 0.059 0.000 2.496 102 F HA 0.540 5.068 4.527 0.001 0.000 0.341 102 F C 0.437 176.327 175.800 0.149 0.000 1.134 102 F CA -0.983 57.048 58.000 0.051 0.000 0.968 102 F CB 1.745 40.764 39.000 0.032 0.000 1.205 102 F HN 0.515 nan 8.300 nan 0.000 0.436 103 A N 3.817 126.882 122.820 0.409 0.000 2.310 103 A HA 0.682 5.003 4.320 0.001 0.000 0.300 103 A C -0.312 177.359 177.584 0.146 0.000 1.269 103 A CA -0.480 51.689 52.037 0.220 0.000 0.909 103 A CB 0.032 19.052 19.000 0.032 0.000 1.144 103 A HN 0.759 nan 8.150 nan 0.000 0.540 104 V N 0.822 120.871 119.914 0.225 0.000 2.919 104 V HA 0.912 5.033 4.120 0.001 0.000 0.316 104 V C -0.298 175.955 176.094 0.266 0.000 1.077 104 V CA -1.141 61.285 62.300 0.210 0.000 0.977 104 V CB 1.742 33.670 31.823 0.174 0.000 1.039 104 V HN 0.958 nan 8.190 nan 0.000 0.441 105 R N 1.696 122.306 120.500 0.184 0.000 2.621 105 R HA 0.700 5.041 4.340 0.001 0.000 0.284 105 R C -1.504 174.858 176.300 0.104 0.000 0.998 105 R CA -0.647 55.545 56.100 0.154 0.000 0.895 105 R CB 2.341 32.729 30.300 0.145 0.000 1.195 105 R HN 0.804 nan 8.270 nan 0.000 0.450 106 V N 3.736 123.698 119.914 0.080 0.000 2.540 106 V HA 0.007 4.128 4.120 0.001 0.000 0.297 106 V C 1.260 177.387 176.094 0.054 0.000 1.024 106 V CA 1.023 63.360 62.300 0.062 0.000 1.105 106 V CB 1.147 32.996 31.823 0.043 0.000 0.938 106 V HN 1.080 nan 8.190 nan 0.000 0.482 107 T N 1.292 115.876 114.554 0.050 0.000 2.969 107 T HA 0.290 4.641 4.350 0.001 0.000 0.250 107 T C 0.384 175.103 174.700 0.032 0.000 1.021 107 T CA -0.080 62.044 62.100 0.039 0.000 1.003 107 T CB 0.361 69.250 68.868 0.035 0.000 1.040 107 T HN 0.631 nan 8.240 nan 0.000 0.492 108 Q N 0.905 120.726 119.800 0.035 0.000 2.418 108 Q HA 0.590 4.930 4.340 0.001 0.000 0.282 108 Q C -1.455 174.568 176.000 0.037 0.000 1.044 108 Q CA -1.229 54.593 55.803 0.031 0.000 0.813 108 Q CB 2.465 31.219 28.738 0.026 0.000 1.428 108 Q HN 0.286 nan 8.270 nan 0.000 0.402 109 R N 0.198 120.720 120.500 0.036 0.000 2.673 109 R HA 0.956 5.297 4.340 0.001 0.000 0.281 109 R C -1.530 174.796 176.300 0.043 0.000 0.991 109 R CA -0.686 55.442 56.100 0.047 0.000 0.896 109 R CB 1.882 32.211 30.300 0.048 0.000 1.201 109 R HN 0.699 nan 8.270 nan 0.000 0.457 110 A N 0.348 123.199 122.820 0.051 0.000 2.524 110 A HA 0.890 5.211 4.320 0.001 0.000 0.303 110 A C -0.588 177.015 177.584 0.032 0.000 1.195 110 A CA -0.474 51.584 52.037 0.035 0.000 0.651 110 A CB 1.152 20.167 19.000 0.025 0.000 1.323 110 A HN 1.664 nan 8.150 nan 0.000 0.479 111 G N -1.230 107.572 108.800 0.003 0.000 2.697 111 G HA2 0.470 4.430 3.960 0.001 0.000 0.684 111 G HA3 0.470 4.430 3.960 0.001 0.000 0.684 111 G C -0.629 174.234 174.900 -0.061 0.000 1.274 111 G CA -0.165 44.915 45.100 -0.034 0.000 0.806 111 G HN 1.247 nan 8.290 nan 0.000 0.644 112 T N 4.467 118.980 114.554 -0.067 0.000 2.749 112 T HA 0.542 4.893 4.350 0.001 0.000 0.295 112 T C -1.947 172.685 174.700 -0.114 0.000 0.936 112 T CA -0.541 61.518 62.100 -0.067 0.000 1.060 112 T CB 1.288 70.131 68.868 -0.042 0.000 0.904 112 T HN 0.435 nan 8.240 nan 0.000 0.500 113 P HA 0.068 nan 4.420 nan 0.000 0.261 113 P C -1.646 175.582 177.300 -0.119 0.000 1.173 113 P CA -0.822 62.187 63.100 -0.152 0.000 0.760 113 P CB 0.133 31.781 31.700 -0.087 0.000 0.783 114 P HA 0.134 nan 4.420 nan 0.000 0.261 114 P C -0.028 177.033 177.300 -0.399 0.000 1.352 114 P CA 0.198 63.161 63.100 -0.229 0.000 0.891 114 P CB 0.686 32.291 31.700 -0.157 0.000 1.383 115 R N 0.545 120.847 120.500 -0.331 0.000 2.490 115 R HA 0.335 4.676 4.340 0.001 0.000 0.278 115 R C 0.085 176.077 176.300 -0.514 0.000 1.069 115 R CA -0.207 55.715 56.100 -0.297 0.000 1.080 115 R CB 0.536 30.767 30.300 -0.115 0.000 1.030 115 R HN 0.282 nan 8.270 nan 0.000 0.491 116 H N 1.414 120.485 119.070 0.002 0.000 2.600 116 H HA 0.275 4.832 4.556 0.001 0.000 0.357 116 H C -0.730 174.611 175.328 0.021 0.000 1.106 116 H CA -0.594 55.458 56.048 0.007 0.000 1.193 116 H CB 2.152 31.916 29.762 0.002 0.000 1.594 116 H HN 0.522 nan 8.280 nan 0.000 0.526 117 E N 3.478 123.759 120.200 0.135 0.000 2.279 117 E HA 0.325 4.676 4.350 0.001 0.000 0.252 117 E C -0.709 175.943 176.600 0.087 0.000 0.894 117 E CA -0.352 56.104 56.400 0.093 0.000 0.785 117 E CB 1.934 31.668 29.700 0.057 0.000 1.237 117 E HN 0.312 nan 8.360 nan 0.000 0.418 118 L N 2.672 123.946 121.223 0.086 0.000 2.298 118 L HA 0.410 4.750 4.340 0.001 0.000 0.284 118 L C 0.018 176.931 176.870 0.070 0.000 1.013 118 L CA -0.682 54.200 54.840 0.069 0.000 0.824 118 L CB 1.587 43.680 42.059 0.057 0.000 1.221 118 L HN 0.384 nan 8.230 nan 0.000 0.418 119 T N 2.492 117.082 114.554 0.061 0.000 2.856 119 T HA 0.626 4.977 4.350 0.001 0.000 0.292 119 T C 0.073 174.818 174.700 0.075 0.000 0.980 119 T CA -0.385 61.753 62.100 0.062 0.000 1.091 119 T CB 1.517 70.409 68.868 0.040 0.000 0.936 119 T HN 0.681 nan 8.240 nan 0.000 0.503 120 A N 3.377 126.260 122.820 0.106 0.000 2.414 120 A HA 0.798 5.119 4.320 0.001 0.000 0.306 120 A C -0.276 177.392 177.584 0.140 0.000 1.054 120 A CA -1.152 50.962 52.037 0.128 0.000 0.724 120 A CB 1.374 20.465 19.000 0.151 0.000 1.267 120 A HN 0.919 nan 8.150 nan 0.000 0.418 121 R N 0.296 120.866 120.500 0.116 0.000 2.778 121 R HA 0.709 5.050 4.340 0.001 0.000 0.277 121 R C -1.113 175.266 176.300 0.131 0.000 0.977 121 R CA -0.469 55.688 56.100 0.095 0.000 0.950 121 R CB 1.026 31.354 30.300 0.047 0.000 1.165 121 R HN 0.527 nan 8.270 nan 0.000 0.474 122 C N 3.246 122.624 119.300 0.131 0.000 2.576 122 C HA 0.194 4.655 4.460 0.001 0.000 0.401 122 C C 1.916 176.962 174.990 0.092 0.000 1.314 122 C CA -0.482 58.631 59.018 0.158 0.000 1.855 122 C CB -0.431 27.425 27.740 0.192 0.000 2.537 122 C HN 0.805 nan 8.230 nan 0.000 0.578 123 L N 2.393 123.658 121.223 0.069 0.000 2.307 123 L HA 0.241 4.581 4.340 0.001 0.000 0.211 123 L C 1.121 178.013 176.870 0.037 0.000 1.099 123 L CA 0.657 55.513 54.840 0.026 0.000 0.816 123 L CB -0.377 41.660 42.059 -0.037 0.000 0.952 123 L HN 0.830 nan 8.230 nan 0.000 0.455 124 A N -1.321 121.545 122.820 0.077 0.000 2.601 124 A HA 0.664 4.985 4.320 0.001 0.000 0.291 124 A C -1.091 176.501 177.584 0.014 0.000 1.075 124 A CA -0.294 51.797 52.037 0.090 0.000 0.671 124 A CB 1.844 20.969 19.000 0.209 0.000 1.277 124 A HN -0.129 nan 8.150 nan 0.000 0.417 125 S N -1.158 114.326 115.700 -0.361 0.000 2.596 125 S HA 0.884 5.355 4.470 0.001 0.000 0.270 125 S C -0.504 173.178 174.600 -1.529 0.000 1.155 125 S CA 0.230 57.839 58.200 -0.986 0.000 0.827 125 S CB 1.791 64.712 63.200 -0.464 0.000 1.130 125 S HN 2.458 nan 8.310 nan 0.000 0.467 126 G N 1.298 108.805 108.800 -2.156 0.000 2.673 126 G HA2 0.575 4.536 3.960 0.001 0.000 0.292 126 G HA3 0.575 4.536 3.960 0.001 0.000 0.292 126 G C -2.153 172.158 174.900 -0.981 0.000 1.450 126 G CA -0.691 43.638 45.100 -1.285 0.000 0.837 126 G HN 0.742 nan 8.290 nan 0.000 0.505 127 L N 1.085 122.029 121.223 -0.466 0.000 2.322 127 L HA 0.624 4.965 4.340 0.001 0.000 0.279 127 L C 0.528 177.343 176.870 -0.092 0.000 1.036 127 L CA -0.765 53.879 54.840 -0.328 0.000 0.807 127 L CB 1.806 43.715 42.059 -0.250 0.000 1.226 127 L HN 0.400 nan 8.230 nan 0.000 0.433 128 V N -0.482 119.418 119.914 -0.023 0.000 4.535 128 V HA 0.235 4.356 4.120 0.001 0.000 0.173 128 V C -0.284 175.872 176.094 0.102 0.000 1.036 128 V CA -0.081 62.273 62.300 0.090 0.000 1.412 128 V CB 0.402 32.326 31.823 0.169 0.000 1.991 128 V HN 0.648 nan 8.190 nan 0.000 0.469 129 D N 1.042 121.530 120.400 0.147 0.000 2.253 129 D HA 0.411 5.052 4.640 0.001 0.000 0.249 129 D C -2.606 173.849 176.300 0.258 0.000 1.049 129 D CA -1.547 52.547 54.000 0.157 0.000 0.929 129 D CB 1.005 41.880 40.800 0.124 0.000 1.176 129 D HN 0.165 nan 8.370 nan 0.000 0.437 130 P HA 0.082 nan 4.420 nan 0.000 0.269 130 P C -0.509 176.853 177.300 0.104 0.000 1.215 130 P CA -0.192 62.999 63.100 0.151 0.000 0.780 130 P CB 0.379 32.119 31.700 0.068 0.000 0.898 131 F N 2.503 122.326 119.950 -0.212 0.000 2.410 131 F HA 0.234 4.762 4.527 0.001 0.000 0.348 131 F C 1.418 177.172 175.800 -0.077 0.000 1.106 131 F CA -0.448 57.428 58.000 -0.208 0.000 1.163 131 F CB 0.543 39.233 39.000 -0.516 0.000 1.129 131 F HN 0.298 nan 8.300 nan 0.000 0.516 132 F N 4.416 124.193 119.950 -0.288 0.000 2.091 132 F HA 0.172 4.700 4.527 0.001 0.000 0.299 132 F C 1.122 176.951 175.800 0.049 0.000 1.103 132 F CA 1.872 59.803 58.000 -0.114 0.000 1.228 132 F CB -0.592 38.303 39.000 -0.175 0.000 0.984 132 F HN 0.659 nan 8.300 nan 0.000 0.477 133 G N -1.529 107.447 108.800 0.293 0.000 2.353 133 G HA2 -0.011 3.950 3.960 0.001 0.000 0.615 133 G HA3 -0.011 3.950 3.960 0.001 0.000 0.615 133 G C -1.208 173.972 174.900 0.467 0.000 1.280 133 G CA -0.784 44.434 45.100 0.198 0.000 1.000 133 G HN 0.127 nan 8.290 nan 0.000 0.516 134 F N 2.020 122.165 119.950 0.324 0.000 2.608 134 F HA 0.407 4.935 4.527 0.001 0.000 0.380 134 F C 1.119 177.055 175.800 0.226 0.000 1.083 134 F CA -0.201 58.027 58.000 0.380 0.000 1.266 134 F CB 0.722 39.902 39.000 0.301 0.000 1.076 134 F HN 0.536 nan 8.300 nan 0.000 0.574 135 N N 3.658 122.405 118.700 0.077 0.000 2.478 135 N HA 0.191 4.932 4.740 0.001 0.000 0.291 135 N C 0.491 175.641 175.510 -0.601 0.000 1.090 135 N CA -0.495 52.494 53.050 -0.100 0.000 0.911 135 N CB 1.165 39.654 38.487 0.002 0.000 1.546 135 N HN 0.589 nan 8.380 nan 0.000 0.500 136 R N 1.736 122.052 120.500 -0.307 0.000 2.115 136 R HA -0.033 4.308 4.340 0.001 0.000 0.230 136 R C 1.929 178.137 176.300 -0.153 0.000 1.111 136 R CA 1.730 57.688 56.100 -0.236 0.000 0.976 136 R CB -0.010 30.254 30.300 -0.060 0.000 0.870 136 R HN 0.616 nan 8.270 nan 0.000 0.445 137 A N 1.658 124.400 122.820 -0.130 0.000 1.877 137 A HA -0.185 4.136 4.320 0.001 0.000 0.216 137 A C 1.877 179.423 177.584 -0.063 0.000 1.186 137 A CA 1.338 53.327 52.037 -0.080 0.000 0.620 137 A CB -0.226 18.723 19.000 -0.085 0.000 0.822 137 A HN 0.183 nan 8.150 nan 0.000 0.443 138 K N -0.962 119.377 120.400 -0.101 0.000 2.057 138 K HA -0.166 4.155 4.320 0.001 0.000 0.207 138 K C 1.865 178.543 176.600 0.130 0.000 1.049 138 K CA 1.707 57.991 56.287 -0.005 0.000 0.931 138 K CB -0.403 32.105 32.500 0.014 0.000 0.714 138 K HN 0.771 nan 8.250 nan 0.000 0.440 139 H N -0.194 118.917 119.070 0.069 0.000 2.353 139 H HA -0.072 4.485 4.556 0.001 0.000 0.300 139 H C 2.160 177.511 175.328 0.037 0.000 1.090 139 H CA 0.678 56.766 56.048 0.065 0.000 1.327 139 H CB 0.033 29.828 29.762 0.055 0.000 1.383 139 H HN 0.267 nan 8.280 nan 0.000 0.508 140 A N 0.777 123.678 122.820 0.135 0.000 1.969 140 A HA -0.090 4.231 4.320 0.001 0.000 0.218 140 A C 2.589 180.206 177.584 0.054 0.000 1.169 140 A CA 1.020 53.102 52.037 0.074 0.000 0.635 140 A CB -0.640 18.384 19.000 0.041 0.000 0.810 140 A HN 0.193 nan 8.150 nan 0.000 0.445 141 V N 0.349 120.290 119.914 0.046 0.000 2.332 141 V HA -0.298 3.823 4.120 0.001 0.000 0.248 141 V C 2.411 178.530 176.094 0.041 0.000 1.055 141 V CA 2.153 64.472 62.300 0.031 0.000 1.038 141 V CB -0.674 31.159 31.823 0.016 0.000 0.651 141 V HN 0.591 nan 8.190 nan 0.000 0.450 142 I N -0.422 120.189 120.570 0.067 0.000 2.226 142 I HA -0.195 3.976 4.170 0.001 0.000 0.245 142 I C 2.654 178.800 176.117 0.048 0.000 1.100 142 I CA 1.318 62.656 61.300 0.063 0.000 1.374 142 I CB -0.427 37.629 38.000 0.093 0.000 1.057 142 I HN 0.304 nan 8.210 nan 0.000 0.413 143 E N 0.932 121.164 120.200 0.053 0.000 2.077 143 E HA -0.199 4.152 4.350 0.001 0.000 0.193 143 E C 2.323 178.942 176.600 0.030 0.000 0.989 143 E CA 1.503 57.926 56.400 0.039 0.000 0.800 143 E CB -0.362 29.363 29.700 0.041 0.000 0.746 143 E HN 0.512 nan 8.360 nan 0.000 0.452 144 A N 1.393 124.231 122.820 0.030 0.000 1.898 144 A HA -0.052 4.269 4.320 0.001 0.000 0.216 144 A C 2.419 180.017 177.584 0.022 0.000 1.181 144 A CA 2.017 54.070 52.037 0.025 0.000 0.620 144 A CB -0.563 18.451 19.000 0.023 0.000 0.819 144 A HN 0.264 nan 8.150 nan 0.000 0.442 145 A N -0.571 122.258 122.820 0.015 0.000 1.902 145 A HA 0.012 4.333 4.320 0.001 0.000 0.217 145 A C 2.225 179.808 177.584 -0.002 0.000 1.181 145 A CA 1.743 53.779 52.037 -0.002 0.000 0.623 145 A CB -0.900 18.094 19.000 -0.010 0.000 0.818 145 A HN 0.368 nan 8.150 nan 0.000 0.443 146 V N -0.127 119.792 119.914 0.008 0.000 2.295 146 V HA -0.256 3.865 4.120 0.001 0.000 0.246 146 V C 3.066 179.166 176.094 0.011 0.000 1.049 146 V CA 1.962 64.265 62.300 0.006 0.000 1.024 146 V CB -1.212 30.619 31.823 0.014 0.000 0.648 146 V HN 0.616 nan 8.190 nan 0.000 0.447 147 A N -0.078 122.754 122.820 0.020 0.000 1.933 147 A HA -0.102 4.219 4.320 0.001 0.000 0.218 147 A C 2.297 179.902 177.584 0.035 0.000 1.175 147 A CA 2.028 54.080 52.037 0.026 0.000 0.628 147 A CB -0.657 18.359 19.000 0.026 0.000 0.814 147 A HN 0.599 nan 8.150 nan 0.000 0.444 148 A N -0.857 121.991 122.820 0.048 0.000 2.167 148 A HA 0.145 4.466 4.320 0.001 0.000 0.214 148 A C 1.845 179.505 177.584 0.126 0.000 1.151 148 A CA 1.817 53.912 52.037 0.097 0.000 0.735 148 A CB -0.589 18.488 19.000 0.128 0.000 0.802 148 A HN 0.778 nan 8.150 nan 0.000 0.467 149 T N -3.546 111.038 114.554 0.050 0.000 3.145 149 T HA 0.271 4.622 4.350 0.001 0.000 0.281 149 T C 0.440 175.124 174.700 -0.026 0.000 1.003 149 T CA -0.648 61.465 62.100 0.022 0.000 0.901 149 T CB 0.027 68.863 68.868 -0.053 0.000 1.112 149 T HN 0.148 nan 8.240 nan 0.000 0.535 150 R N 1.207 121.698 120.500 -0.014 0.000 2.698 150 R HA 0.156 4.496 4.340 0.001 0.000 0.266 150 R C 1.358 177.609 176.300 -0.081 0.000 1.026 150 R CA -0.491 55.588 56.100 -0.035 0.000 1.102 150 R CB 0.284 30.589 30.300 0.009 0.000 0.978 150 R HN 0.191 nan 8.270 nan 0.000 0.436 151 L N 2.599 123.728 121.223 -0.156 0.000 2.042 151 L HA -0.157 4.184 4.340 0.001 0.000 0.210 151 L C 0.237 176.891 176.870 -0.358 0.000 1.076 151 L CA 1.967 56.630 54.840 -0.295 0.000 0.749 151 L CB -0.357 41.473 42.059 -0.382 0.000 0.893 151 L HN 0.562 nan 8.230 nan 0.000 0.432 152 H N -0.191 118.876 119.070 -0.005 0.000 2.504 152 H HA 0.374 4.931 4.556 0.001 0.000 0.322 152 H C -0.470 174.860 175.328 0.002 0.000 1.055 152 H CA -1.131 54.919 56.048 0.003 0.000 1.231 152 H CB 0.790 30.557 29.762 0.008 0.000 1.417 152 H HN -0.082 nan 8.280 nan 0.000 0.472 153 L N 4.234 125.517 121.223 0.100 0.000 2.490 153 L HA 0.005 4.346 4.340 0.001 0.000 0.274 153 L C 0.398 177.301 176.870 0.056 0.000 1.201 153 L CA 0.487 55.359 54.840 0.054 0.000 0.869 153 L CB -0.092 41.985 42.059 0.031 0.000 1.123 153 L HN 0.589 nan 8.230 nan 0.000 0.484 154 L N 4.807 126.054 121.223 0.040 0.000 2.453 154 L HA 0.243 4.584 4.340 0.001 0.000 0.261 154 L C -1.798 175.085 176.870 0.022 0.000 1.179 154 L CA -1.752 53.107 54.840 0.032 0.000 0.813 154 L CB -0.004 42.071 42.059 0.027 0.000 1.110 154 L HN 0.460 nan 8.230 nan 0.000 0.466 155 P HA 0.051 nan 4.420 nan 0.000 0.266 155 P C -2.116 175.190 177.300 0.010 0.000 1.195 155 P CA -0.947 62.160 63.100 0.011 0.000 0.768 155 P CB 0.114 31.820 31.700 0.009 0.000 0.838 156 P HA -0.229 nan 4.420 nan 0.000 0.217 156 P C 0.935 178.239 177.300 0.005 0.000 1.151 156 P CA 1.653 64.756 63.100 0.004 0.000 0.849 156 P CB -0.016 31.685 31.700 0.001 0.000 0.787 157 E N -0.703 119.501 120.200 0.005 0.000 2.152 157 E HA -0.158 4.193 4.350 0.001 0.000 0.192 157 E C 1.991 178.595 176.600 0.007 0.000 0.983 157 E CA 0.875 57.278 56.400 0.005 0.000 0.818 157 E CB -0.610 29.092 29.700 0.004 0.000 0.758 157 E HN 0.398 nan 8.360 nan 0.000 0.467 158 E N 0.236 120.441 120.200 0.009 0.000 2.072 158 E HA -0.137 4.214 4.350 0.001 0.000 0.190 158 E C 2.012 178.620 176.600 0.013 0.000 0.982 158 E CA 1.006 57.412 56.400 0.011 0.000 0.803 158 E CB -0.047 29.660 29.700 0.012 0.000 0.755 158 E HN 0.391 nan 8.360 nan 0.000 0.453 159 I N -0.139 120.440 120.570 0.014 0.000 2.226 159 I HA -0.181 3.990 4.170 0.001 0.000 0.245 159 I C 1.883 178.009 176.117 0.015 0.000 1.100 159 I CA 1.455 62.766 61.300 0.017 0.000 1.374 159 I CB -0.329 37.682 38.000 0.019 0.000 1.057 159 I HN -0.070 nan 8.210 nan 0.000 0.413 160 E N 0.976 121.182 120.200 0.011 0.000 2.110 160 E HA -0.275 4.076 4.350 0.001 0.000 0.193 160 E C 2.100 178.706 176.600 0.010 0.000 0.988 160 E CA 1.635 58.040 56.400 0.010 0.000 0.804 160 E CB -0.220 29.484 29.700 0.007 0.000 0.745 160 E HN 0.741 nan 8.360 nan 0.000 0.458 161 E N 1.306 121.511 120.200 0.010 0.000 2.085 161 E HA -0.201 4.150 4.350 0.001 0.000 0.194 161 E C 1.799 178.406 176.600 0.012 0.000 0.994 161 E CA 1.403 57.809 56.400 0.010 0.000 0.801 161 E CB 0.006 29.711 29.700 0.009 0.000 0.743 161 E HN 0.089 nan 8.360 nan 0.000 0.453 162 E N 0.238 120.447 120.200 0.014 0.000 2.106 162 E HA -0.129 4.221 4.350 0.001 0.000 0.192 162 E C 2.298 178.908 176.600 0.017 0.000 0.984 162 E CA 0.964 57.374 56.400 0.017 0.000 0.806 162 E CB -0.246 29.466 29.700 0.020 0.000 0.750 162 E HN 0.421 nan 8.360 nan 0.000 0.458 163 L N 0.556 121.788 121.223 0.016 0.000 2.141 163 L HA -0.148 4.192 4.340 0.001 0.000 0.209 163 L C 2.523 179.399 176.870 0.011 0.000 1.094 163 L CA 1.057 55.905 54.840 0.014 0.000 0.763 163 L CB -0.313 41.755 42.059 0.015 0.000 0.908 163 L HN 0.070 nan 8.230 nan 0.000 0.437 164 E N 0.737 120.943 120.200 0.010 0.000 2.107 164 E HA -0.158 4.193 4.350 0.001 0.000 0.191 164 E C 2.269 178.873 176.600 0.007 0.000 0.982 164 E CA 1.096 57.500 56.400 0.007 0.000 0.809 164 E CB 0.065 29.769 29.700 0.006 0.000 0.756 164 E HN 0.202 nan 8.360 nan 0.000 0.459 165 R N -0.071 120.435 120.500 0.010 0.000 2.091 165 R HA -0.080 4.261 4.340 0.001 0.000 0.238 165 R C 2.354 178.660 176.300 0.011 0.000 1.136 165 R CA 1.267 57.374 56.100 0.011 0.000 0.959 165 R CB -0.431 29.878 30.300 0.015 0.000 0.856 165 R HN 0.249 nan 8.270 nan 0.000 0.437 166 A N 1.084 123.912 122.820 0.012 0.000 1.902 166 A HA -0.189 4.132 4.320 0.001 0.000 0.217 166 A C 2.128 179.714 177.584 0.003 0.000 1.181 166 A CA 1.291 53.335 52.037 0.010 0.000 0.623 166 A CB -0.499 18.509 19.000 0.013 0.000 0.818 166 A HN 0.232 nan 8.150 nan 0.000 0.443 167 R N -0.310 120.191 120.500 0.003 0.000 2.096 167 R HA -0.151 4.190 4.340 0.001 0.000 0.240 167 R C 1.956 178.254 176.300 -0.003 0.000 1.139 167 R CA 2.035 58.135 56.100 -0.001 0.000 0.952 167 R CB -0.426 29.875 30.300 0.000 0.000 0.854 167 R HN 0.568 nan 8.270 nan 0.000 0.436 168 I N 0.408 120.978 120.570 -0.000 0.000 2.252 168 I HA -0.221 3.950 4.170 0.001 0.000 0.245 168 I C 2.567 178.682 176.117 -0.003 0.000 1.102 168 I CA 1.255 62.555 61.300 -0.001 0.000 1.385 168 I CB -0.330 37.672 38.000 0.002 0.000 1.064 168 I HN 0.284 nan 8.210 nan 0.000 0.414 169 A N 0.837 123.656 122.820 -0.003 0.000 1.933 169 A HA -0.152 4.169 4.320 0.001 0.000 0.218 169 A C 2.283 179.856 177.584 -0.019 0.000 1.175 169 A CA 1.433 53.466 52.037 -0.008 0.000 0.628 169 A CB -0.776 18.222 19.000 -0.004 0.000 0.814 169 A HN 0.388 nan 8.150 nan 0.000 0.444 170 I N -0.586 119.973 120.570 -0.019 0.000 2.252 170 I HA -0.191 3.980 4.170 0.001 0.000 0.245 170 I C 2.371 178.473 176.117 -0.025 0.000 1.102 170 I CA 1.196 62.479 61.300 -0.028 0.000 1.385 170 I CB -0.278 37.707 38.000 -0.025 0.000 1.064 170 I HN 0.190 nan 8.210 nan 0.000 0.414 171 E N 1.117 121.307 120.200 -0.016 0.000 2.110 171 E HA -0.178 4.172 4.350 0.001 0.000 0.193 171 E C 2.098 178.691 176.600 -0.011 0.000 0.988 171 E CA 1.230 57.622 56.400 -0.013 0.000 0.804 171 E CB -0.178 29.517 29.700 -0.008 0.000 0.745 171 E HN 0.411 nan 8.360 nan 0.000 0.458 172 K N -0.650 119.744 120.400 -0.010 0.000 2.167 172 K HA 0.010 4.331 4.320 0.001 0.000 0.203 172 K C 1.630 178.227 176.600 -0.005 0.000 1.052 172 K CA 1.611 57.895 56.287 -0.005 0.000 0.956 172 K CB 0.242 32.742 32.500 -0.001 0.000 0.735 172 K HN 0.247 nan 8.250 nan 0.000 0.451 173 T N -3.591 110.954 114.554 -0.016 0.000 3.087 173 T HA 0.215 4.566 4.350 0.001 0.000 0.283 173 T C 0.603 175.274 174.700 -0.047 0.000 0.956 173 T CA -0.303 61.787 62.100 -0.017 0.000 0.894 173 T CB 0.847 69.706 68.868 -0.014 0.000 1.160 173 T HN 0.092 nan 8.240 nan 0.000 0.532 174 G N -0.208 108.556 108.800 -0.060 0.000 2.705 174 G HA2 0.736 4.697 3.960 0.001 0.000 0.299 174 G HA3 0.736 4.697 3.960 0.001 0.000 0.299 174 G C -0.170 174.677 174.900 -0.090 0.000 1.315 174 G CA -0.457 44.587 45.100 -0.094 0.000 1.045 174 G HN 0.535 nan 8.290 nan 0.000 0.517 175 G N -1.859 106.876 108.800 -0.108 0.000 3.140 175 G HA2 0.449 4.410 3.960 0.001 0.000 0.271 175 G HA3 0.449 4.410 3.960 0.001 0.000 0.271 175 G C 0.510 175.366 174.900 -0.072 0.000 1.370 175 G CA 0.305 45.350 45.100 -0.092 0.000 1.014 175 G HN 0.583 nan 8.290 nan 0.000 0.541 176 E N -0.198 119.965 120.200 -0.061 0.000 2.097 176 E HA -0.087 4.263 4.350 0.001 0.000 0.196 176 E C -0.321 176.248 176.600 -0.052 0.000 1.000 176 E CA 2.170 58.541 56.400 -0.048 0.000 0.804 176 E CB -0.716 28.960 29.700 -0.040 0.000 0.740 176 E HN 0.268 nan 8.360 nan 0.000 0.454 177 P HA -0.124 nan 4.420 nan 0.000 0.215 177 P C 0.692 177.957 177.300 -0.058 0.000 1.153 177 P CA 1.658 64.720 63.100 -0.063 0.000 0.853 177 P CB 0.018 31.669 31.700 -0.081 0.000 0.788 178 E N -0.849 119.310 120.200 -0.069 0.000 2.072 178 E HA -0.091 4.260 4.350 0.001 0.000 0.191 178 E C 2.139 178.716 176.600 -0.039 0.000 0.985 178 E CA 0.861 57.227 56.400 -0.056 0.000 0.801 178 E CB -0.523 29.134 29.700 -0.071 0.000 0.750 178 E HN 0.141 nan 8.360 nan 0.000 0.452 179 R N 0.518 120.995 120.500 -0.039 0.000 2.083 179 R HA -0.184 4.157 4.340 0.001 0.000 0.237 179 R C 2.370 178.656 176.300 -0.022 0.000 1.137 179 R CA 1.584 57.668 56.100 -0.028 0.000 0.951 179 R CB -0.256 30.027 30.300 -0.027 0.000 0.851 179 R HN 0.304 nan 8.270 nan 0.000 0.434 180 E N 0.431 120.616 120.200 -0.026 0.000 2.077 180 E HA -0.189 4.162 4.350 0.001 0.000 0.193 180 E C 1.916 178.505 176.600 -0.018 0.000 0.989 180 E CA 1.167 57.554 56.400 -0.021 0.000 0.800 180 E CB -0.028 29.657 29.700 -0.024 0.000 0.746 180 E HN 0.346 nan 8.360 nan 0.000 0.452 181 A N 1.191 123.998 122.820 -0.022 0.000 1.883 181 A HA -0.194 4.127 4.320 0.001 0.000 0.217 181 A C 2.155 179.734 177.584 -0.009 0.000 1.186 181 A CA 1.458 53.484 52.037 -0.018 0.000 0.624 181 A CB -0.735 18.252 19.000 -0.021 0.000 0.822 181 A HN 0.397 nan 8.150 nan 0.000 0.444 182 L N -0.127 121.091 121.223 -0.008 0.000 2.083 182 L HA -0.188 4.153 4.340 0.001 0.000 0.209 182 L C 2.444 179.316 176.870 0.005 0.000 1.083 182 L CA 2.194 57.034 54.840 -0.000 0.000 0.752 182 L CB -0.775 41.283 42.059 -0.002 0.000 0.899 182 L HN 0.513 nan 8.230 nan 0.000 0.433 183 Q N -0.824 118.976 119.800 0.000 0.000 2.096 183 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 183 Q C 2.256 178.263 176.000 0.011 0.000 0.982 183 Q CA 1.973 57.778 55.803 0.004 0.000 0.850 183 Q CB -0.262 28.475 28.738 -0.001 0.000 0.901 183 Q HN 0.539 nan 8.270 nan 0.000 0.422 184 L N -0.037 121.190 121.223 0.008 0.000 2.093 184 L HA -0.160 4.181 4.340 0.001 0.000 0.208 184 L C 2.248 179.140 176.870 0.036 0.000 1.085 184 L CA 0.769 55.618 54.840 0.015 0.000 0.755 184 L CB -0.305 41.753 42.059 -0.002 0.000 0.904 184 L HN 0.241 nan 8.230 nan 0.000 0.435 185 I N -0.638 119.949 120.570 0.029 0.000 2.202 185 I HA -0.241 3.930 4.170 0.001 0.000 0.242 185 I C 2.777 178.941 176.117 0.078 0.000 1.091 185 I CA 1.065 62.395 61.300 0.051 0.000 1.368 185 I CB -0.295 37.721 38.000 0.027 0.000 1.058 185 I HN 0.159 nan 8.210 nan 0.000 0.410 186 R N 0.399 120.926 120.500 0.046 0.000 2.103 186 R HA -0.233 4.108 4.340 0.001 0.000 0.242 186 R C 2.438 178.760 176.300 0.038 0.000 1.142 186 R CA 1.704 57.825 56.100 0.035 0.000 0.960 186 R CB -0.436 29.876 30.300 0.020 0.000 0.858 186 R HN 0.302 nan 8.270 nan 0.000 0.439 187 R N -0.168 120.359 120.500 0.045 0.000 2.073 187 R HA -0.206 4.135 4.340 0.001 0.000 0.234 187 R C 2.261 178.594 176.300 0.055 0.000 1.134 187 R CA 1.981 58.105 56.100 0.040 0.000 0.952 187 R CB -0.384 29.939 30.300 0.038 0.000 0.850 187 R HN 0.301 nan 8.270 nan 0.000 0.433 188 H N -0.372 118.694 119.070 -0.006 0.000 2.352 188 H HA -0.077 4.480 4.556 0.001 0.000 0.299 188 H C 1.769 177.093 175.328 -0.007 0.000 1.097 188 H CA 2.096 58.140 56.048 -0.007 0.000 1.311 188 H CB -0.098 29.658 29.762 -0.009 0.000 1.377 188 H HN 0.065 nan 8.280 nan 0.000 0.504 189 V N 0.736 120.642 119.914 -0.013 0.000 2.343 189 V HA -0.229 3.892 4.120 0.001 0.000 0.247 189 V C 2.554 178.597 176.094 -0.085 0.000 1.051 189 V CA 2.108 64.371 62.300 -0.061 0.000 1.036 189 V CB -0.433 31.395 31.823 0.009 0.000 0.654 189 V HN 0.429 nan 8.190 nan 0.000 0.451 190 R N -0.174 120.295 120.500 -0.051 0.000 2.105 190 R HA -0.103 4.238 4.340 0.001 0.000 0.239 190 R C 1.145 177.405 176.300 -0.066 0.000 1.135 190 R CA 0.951 57.025 56.100 -0.044 0.000 0.967 190 R CB -0.134 30.152 30.300 -0.022 0.000 0.861 190 R HN 0.640 nan 8.270 nan 0.000 0.442 191 E N 0.000 120.143 120.200 -0.096 0.000 2.725 191 E HA 0.000 4.351 4.350 0.001 0.000 0.291 191 E CA 0.000 56.336 56.400 -0.108 0.000 0.976 191 E CB 0.000 29.642 29.700 -0.096 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440