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 1y7p_1_C DATA FIRST_RESID 5 DATA SEQUENCE LRIIAENKIG VLRDLTTIIA EEXXXITFAQ TFLIKHGEHE GKALIYFEXX DATA SEQUENCE XXXXXXILER VKTFDYIIEI EEEESFERVF GKRVIILGGG ALVSQVAIGA DATA SEQUENCE ISEADRHNLR GERISVDTMP VVGEEEIAEA VKAVSRLHRA EVLVLAGGIM DATA SEQUENCE GGKITEEVKK LRKSGIRVIS LSMFGSVPDV ADVVISDPVM AGTLAVMHIS DATA SEQUENCE EKAKFDLDRV KGRRIGK 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 177.102 176.870 0.387 0.000 1.165 5 L CA 0.000 55.026 54.840 0.310 0.000 0.813 5 L CB 0.000 42.196 42.059 0.228 0.000 0.961 6 R N 4.503 125.118 120.500 0.192 0.000 2.536 6 R HA 0.934 5.274 4.340 0.000 0.000 0.279 6 R C -1.186 175.113 176.300 -0.003 0.000 1.001 6 R CA -0.554 55.580 56.100 0.057 0.000 1.027 6 R CB 1.104 31.357 30.300 -0.078 0.000 1.096 6 R HN 0.731 nan 8.270 nan 0.000 0.502 7 I N 3.838 124.358 120.570 -0.083 0.000 2.787 7 I HA 0.282 4.452 4.170 0.000 0.000 0.294 7 I C -1.028 174.973 176.117 -0.193 0.000 1.365 7 I CA -0.645 60.587 61.300 -0.114 0.000 1.029 7 I CB 2.515 40.453 38.000 -0.104 0.000 1.313 7 I HN 0.541 nan 8.210 nan 0.000 0.431 8 I N 4.626 125.070 120.570 -0.209 0.000 2.448 8 I HA 0.632 4.803 4.170 0.000 0.000 0.281 8 I C -0.030 175.934 176.117 -0.256 0.000 1.027 8 I CA -0.151 60.978 61.300 -0.285 0.000 1.111 8 I CB 1.602 39.335 38.000 -0.444 0.000 1.236 8 I HN 0.666 nan 8.210 nan 0.000 0.452 9 A N 5.688 128.346 122.820 -0.270 0.000 2.389 9 A HA 0.753 5.073 4.320 0.000 0.000 0.293 9 A C -0.574 176.878 177.584 -0.219 0.000 1.186 9 A CA -0.653 51.206 52.037 -0.298 0.000 0.828 9 A CB 1.093 19.750 19.000 -0.572 0.000 1.369 9 A HN 0.506 nan 8.150 nan 0.000 0.446 10 E N 1.537 121.635 120.200 -0.169 0.000 2.316 10 E HA 0.019 4.369 4.350 0.000 0.000 0.275 10 E C -0.420 176.131 176.600 -0.082 0.000 1.029 10 E CA -0.090 56.286 56.400 -0.040 0.000 0.871 10 E CB 0.469 30.230 29.700 0.103 0.000 1.022 10 E HN 0.640 nan 8.360 nan 0.000 0.418 11 N N 3.855 122.526 118.700 -0.048 0.000 2.670 11 N HA -0.045 4.695 4.740 0.000 0.000 0.296 11 N C -0.528 174.979 175.510 -0.005 0.000 1.216 11 N CA 0.057 53.079 53.050 -0.046 0.000 1.123 11 N CB 0.095 38.567 38.487 -0.026 0.000 1.459 11 N HN 0.164 nan 8.380 nan 0.000 0.509 12 K N 1.688 122.093 120.400 0.008 0.000 2.090 12 K HA 0.291 4.612 4.320 0.000 0.000 0.249 12 K C -0.152 176.466 176.600 0.031 0.000 0.995 12 K CA -0.877 55.443 56.287 0.055 0.000 0.914 12 K CB 1.331 33.916 32.500 0.143 0.000 1.057 12 K HN 0.215 nan 8.250 nan 0.000 0.462 13 I N 1.383 121.974 120.570 0.035 0.000 2.533 13 I HA 0.065 4.236 4.170 0.000 0.000 0.284 13 I C 1.013 177.145 176.117 0.025 0.000 1.109 13 I CA 0.645 61.958 61.300 0.022 0.000 1.412 13 I CB -0.096 37.917 38.000 0.021 0.000 1.396 13 I HN 0.806 nan 8.210 nan 0.000 0.543 14 G N 4.350 113.157 108.800 0.012 0.000 2.374 14 G HA2 -0.150 3.810 3.960 0.000 0.000 0.289 14 G HA3 -0.150 3.810 3.960 0.000 0.000 0.289 14 G C 0.493 175.402 174.900 0.016 0.000 1.004 14 G CA 0.242 45.348 45.100 0.010 0.000 1.292 14 G HN 0.532 nan 8.290 nan 0.000 0.502 15 V N 0.494 120.404 119.914 -0.006 0.000 3.431 15 V HA 0.068 4.188 4.120 0.000 0.000 0.253 15 V C 2.508 178.571 176.094 -0.052 0.000 1.184 15 V CA 1.403 63.688 62.300 -0.024 0.000 1.104 15 V CB 0.190 31.936 31.823 -0.129 0.000 0.799 15 V HN 0.439 nan 8.190 nan 0.000 0.462 16 L N -0.022 121.184 121.223 -0.028 0.000 2.313 16 L HA 0.118 4.458 4.340 0.000 0.000 0.214 16 L C 2.334 179.205 176.870 0.002 0.000 1.119 16 L CA 1.415 56.262 54.840 0.012 0.000 0.809 16 L CB -0.906 41.170 42.059 0.029 0.000 0.933 16 L HN 0.185 nan 8.230 nan 0.000 0.449 17 R N 0.185 120.682 120.500 -0.005 0.000 2.189 17 R HA -0.153 4.187 4.340 0.000 0.000 0.223 17 R C 1.100 177.396 176.300 -0.006 0.000 1.092 17 R CA 1.600 57.697 56.100 -0.004 0.000 0.989 17 R CB -0.003 30.299 30.300 0.003 0.000 0.876 17 R HN 0.402 nan 8.270 nan 0.000 0.457 18 D N -0.042 120.350 120.400 -0.014 0.000 2.197 18 D HA -0.047 4.593 4.640 0.000 0.000 0.212 18 D C 1.913 178.194 176.300 -0.032 0.000 0.963 18 D CA 0.722 54.712 54.000 -0.016 0.000 0.864 18 D CB -0.094 40.669 40.800 -0.061 0.000 1.009 18 D HN 0.116 nan 8.370 nan 0.000 0.479 19 L N 0.935 122.124 121.223 -0.057 0.000 2.046 19 L HA -0.136 4.204 4.340 0.000 0.000 0.208 19 L C 2.507 179.307 176.870 -0.117 0.000 1.077 19 L CA 1.655 56.461 54.840 -0.056 0.000 0.747 19 L CB -1.038 41.035 42.059 0.023 0.000 0.896 19 L HN 0.226 nan 8.230 nan 0.000 0.432 20 T N -5.144 109.344 114.554 -0.110 0.000 2.995 20 T HA -0.103 4.247 4.350 0.000 0.000 0.269 20 T C 1.716 176.356 174.700 -0.101 0.000 1.091 20 T CA 1.413 63.420 62.100 -0.154 0.000 1.128 20 T CB -0.431 68.375 68.868 -0.103 0.000 0.891 20 T HN 0.208 nan 8.240 nan 0.000 0.492 21 T N 2.055 116.576 114.554 -0.055 0.000 2.851 21 T HA 0.247 4.597 4.350 0.000 0.000 0.262 21 T C 1.899 176.586 174.700 -0.021 0.000 1.043 21 T CA 0.759 62.843 62.100 -0.028 0.000 1.140 21 T CB -0.321 68.546 68.868 -0.001 0.000 0.872 21 T HN 0.365 nan 8.240 nan 0.000 0.446 22 I N 0.799 121.364 120.570 -0.009 0.000 2.361 22 I HA -0.120 4.050 4.170 0.000 0.000 0.251 22 I C 2.037 178.136 176.117 -0.031 0.000 1.133 22 I CA 1.340 62.649 61.300 0.014 0.000 1.413 22 I CB -0.371 37.668 38.000 0.065 0.000 1.073 22 I HN 0.238 nan 8.210 nan 0.000 0.424 23 I N 0.522 121.038 120.570 -0.091 0.000 2.480 23 I HA -0.111 4.060 4.170 0.000 0.000 0.251 23 I C 2.644 178.701 176.117 -0.100 0.000 1.124 23 I CA 0.803 62.023 61.300 -0.132 0.000 1.444 23 I CB -0.385 37.456 38.000 -0.265 0.000 1.098 23 I HN 0.084 nan 8.210 nan 0.000 0.428 24 A N 0.383 123.152 122.820 -0.085 0.000 2.172 24 A HA -0.148 4.172 4.320 0.000 0.000 0.216 24 A C 2.109 179.669 177.584 -0.040 0.000 1.154 24 A CA 1.402 53.402 52.037 -0.061 0.000 0.701 24 A CB -0.395 18.574 19.000 -0.051 0.000 0.789 24 A HN 0.449 nan 8.150 nan 0.000 0.465 25 E N -0.482 119.698 120.200 -0.033 0.000 2.099 25 E HA 0.005 4.355 4.350 0.000 0.000 0.191 25 E C 0.432 177.021 176.600 -0.019 0.000 0.962 25 E CA 0.177 56.566 56.400 -0.019 0.000 0.826 25 E CB 0.064 29.760 29.700 -0.007 0.000 0.788 25 E HN 0.481 nan 8.360 nan 0.000 0.461 31 T N 1.937 116.509 114.554 0.030 0.000 2.732 31 T HA 0.012 4.362 4.350 0.000 0.000 0.261 31 T C 0.386 175.167 174.700 0.135 0.000 1.040 31 T CA 1.229 63.375 62.100 0.076 0.000 1.145 31 T CB 0.142 69.066 68.868 0.092 0.000 0.866 31 T HN 0.311 nan 8.240 nan 0.000 0.427 32 F N 1.869 121.797 119.950 -0.037 0.000 2.561 32 F HA 0.708 5.235 4.527 0.000 0.000 0.321 32 F C -1.040 174.723 175.800 -0.061 0.000 1.065 32 F CA -1.355 56.599 58.000 -0.076 0.000 0.934 32 F CB 1.858 40.795 39.000 -0.104 0.000 1.215 32 F HN 0.446 nan 8.300 nan 0.000 0.471 33 A N 4.692 126.841 122.820 -1.118 0.000 2.532 33 A HA 0.577 4.897 4.320 0.000 0.000 0.296 33 A C -1.820 175.215 177.584 -0.916 0.000 1.058 33 A CA -0.548 51.053 52.037 -0.726 0.000 0.729 33 A CB 1.453 20.407 19.000 -0.078 0.000 1.285 33 A HN 0.832 nan 8.150 nan 0.000 0.396 34 Q N 0.628 120.037 119.800 -0.651 0.000 2.340 34 Q HA 0.759 5.099 4.340 0.000 0.000 0.276 34 Q C -1.507 174.378 176.000 -0.193 0.000 1.048 34 Q CA -0.372 55.252 55.803 -0.299 0.000 0.832 34 Q CB 2.526 31.263 28.738 -0.000 0.000 1.373 34 Q HN 0.950 nan 8.270 nan 0.000 0.409 35 T N 2.858 117.354 114.554 -0.097 0.000 3.041 35 T HA 0.745 5.095 4.350 0.000 0.000 0.321 35 T C -1.863 172.840 174.700 0.005 0.000 1.184 35 T CA -0.370 61.627 62.100 -0.173 0.000 1.050 35 T CB 0.695 69.436 68.868 -0.213 0.000 1.159 35 T HN 0.492 nan 8.240 nan 0.000 0.469 36 F N 2.085 122.002 119.950 -0.055 0.000 2.741 36 F HA 0.734 5.261 4.527 0.000 0.000 0.313 36 F C -2.203 173.574 175.800 -0.037 0.000 1.153 36 F CA -1.601 56.374 58.000 -0.042 0.000 0.931 36 F CB 0.837 39.819 39.000 -0.030 0.000 1.335 36 F HN 0.447 nan 8.300 nan 0.000 0.460 37 L N 2.728 124.118 121.223 0.279 0.000 2.305 37 L HA 0.389 4.729 4.340 0.000 0.000 0.281 37 L C -0.508 176.519 176.870 0.263 0.000 1.085 37 L CA -0.804 54.131 54.840 0.159 0.000 0.813 37 L CB 1.016 43.128 42.059 0.088 0.000 1.157 37 L HN 0.453 nan 8.230 nan 0.000 0.436 38 I N 4.974 125.649 120.570 0.174 0.000 2.505 38 I HA 0.001 4.171 4.170 0.000 0.000 0.287 38 I C 0.944 177.149 176.117 0.148 0.000 1.104 38 I CA 0.486 61.922 61.300 0.227 0.000 1.387 38 I CB 0.120 38.242 38.000 0.203 0.000 1.404 38 I HN 0.391 nan 8.210 nan 0.000 0.528 39 K N 6.762 127.196 120.400 0.056 0.000 2.493 39 K HA 0.272 4.592 4.320 0.000 0.000 0.207 39 K C -0.342 176.263 176.600 0.009 0.000 1.033 39 K CA -0.070 56.195 56.287 -0.037 0.000 1.161 39 K CB -0.597 31.817 32.500 -0.142 0.000 0.873 39 K HN 0.933 nan 8.250 nan 0.000 0.491 40 H N -4.939 114.165 119.070 0.057 0.000 2.919 40 H HA 0.412 4.968 4.556 0.000 0.000 0.270 40 H C 0.090 175.443 175.328 0.041 0.000 1.412 40 H CA -0.834 55.237 56.048 0.038 0.000 1.261 40 H CB 0.524 30.302 29.762 0.028 0.000 1.850 40 H HN 0.129 nan 8.280 nan 0.000 0.478 41 G N 0.633 109.472 108.800 0.065 0.000 2.660 41 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 41 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 41 G C 0.760 175.644 174.900 -0.027 0.000 1.345 41 G CA 0.559 45.638 45.100 -0.036 0.000 0.877 41 G HN 1.088 nan 8.290 nan 0.000 0.549 42 E N -1.191 118.949 120.200 -0.100 0.000 2.058 42 E HA -0.196 4.154 4.350 0.000 0.000 0.194 42 E C 1.225 177.682 176.600 -0.239 0.000 0.997 42 E CA 1.648 57.920 56.400 -0.214 0.000 0.801 42 E CB -0.217 29.264 29.700 -0.366 0.000 0.746 42 E HN 0.594 nan 8.360 nan 0.000 0.450 43 H N 1.280 120.371 119.070 0.034 0.000 2.660 43 H HA 0.229 4.786 4.556 0.000 0.000 0.310 43 H C -0.271 175.086 175.328 0.050 0.000 1.080 43 H CA -0.054 56.014 56.048 0.032 0.000 1.145 43 H CB -0.504 29.268 29.762 0.017 0.000 1.432 43 H HN 0.393 nan 8.280 nan 0.000 0.542 44 E N 0.029 120.307 120.200 0.130 0.000 2.442 44 E HA 0.108 4.458 4.350 0.000 0.000 0.262 44 E C 0.993 177.650 176.600 0.096 0.000 1.004 44 E CA 0.927 57.401 56.400 0.122 0.000 0.928 44 E CB 0.397 30.156 29.700 0.097 0.000 0.937 44 E HN 0.621 nan 8.360 nan 0.000 0.446 45 G N 4.017 112.865 108.800 0.080 0.000 2.363 45 G HA2 -0.261 3.700 3.960 0.000 0.000 0.238 45 G HA3 -0.261 3.700 3.960 0.000 0.000 0.238 45 G C 0.216 175.143 174.900 0.045 0.000 1.062 45 G CA 0.409 45.542 45.100 0.056 0.000 0.629 45 G HN 0.508 nan 8.290 nan 0.000 0.514 46 K N 1.074 121.508 120.400 0.057 0.000 2.143 46 K HA 0.659 4.979 4.320 0.000 0.000 0.239 46 K C 0.486 177.065 176.600 -0.035 0.000 1.048 46 K CA 0.491 56.784 56.287 0.010 0.000 0.867 46 K CB 0.261 32.771 32.500 0.016 0.000 1.088 46 K HN 1.069 nan 8.250 nan 0.000 0.510 47 A N 1.268 124.023 122.820 -0.110 0.000 2.331 47 A HA 0.425 4.745 4.320 0.000 0.000 0.320 47 A C -0.882 176.545 177.584 -0.261 0.000 1.138 47 A CA -0.738 51.201 52.037 -0.163 0.000 0.790 47 A CB 0.780 19.682 19.000 -0.163 0.000 1.206 47 A HN 0.475 nan 8.150 nan 0.000 0.470 48 L N 4.200 125.188 121.223 -0.392 0.000 2.275 48 L HA 0.623 4.964 4.340 0.000 0.000 0.288 48 L C -0.998 175.571 176.870 -0.502 0.000 1.046 48 L CA -0.157 54.382 54.840 -0.501 0.000 0.805 48 L CB 0.428 42.013 42.059 -0.790 0.000 1.193 48 L HN 0.647 nan 8.230 nan 0.000 0.426 49 I N 6.029 126.369 120.570 -0.382 0.000 2.498 49 I HA 0.311 4.481 4.170 0.000 0.000 0.290 49 I C -1.526 174.374 176.117 -0.361 0.000 1.032 49 I CA -0.802 60.240 61.300 -0.430 0.000 1.073 49 I CB 2.170 39.894 38.000 -0.460 0.000 1.251 49 I HN 0.474 nan 8.210 nan 0.000 0.426 50 Y N 7.109 127.041 120.300 -0.614 0.000 2.386 50 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 50 Y C -1.892 173.699 175.900 -0.514 0.000 1.002 50 Y CA -1.500 56.348 58.100 -0.420 0.000 1.068 50 Y CB 1.308 39.710 38.460 -0.096 0.000 1.203 50 Y HN 0.302 nan 8.280 nan 0.000 0.443 51 F N 3.413 123.128 119.950 -0.392 0.000 2.538 51 F HA 0.635 5.162 4.527 0.000 0.000 0.325 51 F C 0.188 175.649 175.800 -0.564 0.000 1.066 51 F CA -0.897 56.841 58.000 -0.436 0.000 0.946 51 F CB 2.011 40.890 39.000 -0.201 0.000 1.199 51 F HN 0.468 nan 8.300 nan 0.000 0.473 62 L N 1.358 122.613 121.223 0.053 0.000 2.189 62 L HA -0.194 4.147 4.340 0.000 0.000 0.214 62 L C 2.329 179.240 176.870 0.068 0.000 1.097 62 L CA 1.816 56.696 54.840 0.067 0.000 0.764 62 L CB -0.262 41.830 42.059 0.055 0.000 0.900 62 L HN 0.381 nan 8.230 nan 0.000 0.436 63 E N 0.146 120.376 120.200 0.051 0.000 2.014 63 E HA -0.154 4.196 4.350 0.000 0.000 0.190 63 E C 2.345 178.972 176.600 0.045 0.000 0.980 63 E CA 0.557 56.980 56.400 0.038 0.000 0.807 63 E CB 0.090 29.802 29.700 0.022 0.000 0.770 63 E HN 0.296 nan 8.360 nan 0.000 0.451 64 R N 0.099 120.628 120.500 0.048 0.000 2.133 64 R HA -0.187 4.154 4.340 0.000 0.000 0.247 64 R C 2.298 178.679 176.300 0.135 0.000 1.151 64 R CA 1.618 57.753 56.100 0.059 0.000 0.971 64 R CB -0.351 29.989 30.300 0.067 0.000 0.866 64 R HN 0.193 nan 8.270 nan 0.000 0.447 65 V N 0.555 120.589 119.914 0.200 0.000 2.446 65 V HA -0.116 4.005 4.120 0.000 0.000 0.244 65 V C 1.933 178.263 176.094 0.394 0.000 1.039 65 V CA 1.237 63.768 62.300 0.384 0.000 1.045 65 V CB -0.371 31.604 31.823 0.253 0.000 0.681 65 V HN 0.205 nan 8.190 nan 0.000 0.459 66 K N 0.977 121.498 120.400 0.201 0.000 2.442 66 K HA -0.158 4.162 4.320 0.000 0.000 0.200 66 K C 1.860 178.521 176.600 0.102 0.000 1.045 66 K CA 1.664 58.043 56.287 0.153 0.000 0.937 66 K CB -0.408 32.145 32.500 0.088 0.000 0.757 66 K HN 0.714 nan 8.250 nan 0.000 0.474 67 T N -1.251 113.310 114.554 0.011 0.000 3.308 67 T HA 0.001 4.351 4.350 0.000 0.000 0.255 67 T C 0.127 174.613 174.700 -0.357 0.000 1.162 67 T CA 0.055 62.045 62.100 -0.183 0.000 1.031 67 T CB -0.374 68.319 68.868 -0.290 0.000 0.973 67 T HN -0.136 nan 8.240 nan 0.000 0.544 68 F N 2.379 122.356 119.950 0.045 0.000 2.469 68 F HA 0.366 4.894 4.527 0.000 0.000 0.332 68 F C 1.243 177.086 175.800 0.071 0.000 1.103 68 F CA -1.703 56.312 58.000 0.024 0.000 0.979 68 F CB 1.737 40.845 39.000 0.180 0.000 1.137 68 F HN 0.029 nan 8.300 nan 0.000 0.463 69 D N 1.969 122.470 120.400 0.170 0.000 2.162 69 D HA -0.204 4.436 4.640 0.000 0.000 0.203 69 D C 1.280 177.735 176.300 0.258 0.000 0.967 69 D CA 1.089 55.175 54.000 0.144 0.000 0.840 69 D CB -0.700 40.132 40.800 0.054 0.000 0.972 69 D HN 0.526 nan 8.370 nan 0.000 0.482 70 Y N 1.100 121.472 120.300 0.121 0.000 2.687 70 Y HA 0.338 4.888 4.550 0.000 0.000 0.367 70 Y C -0.068 175.854 175.900 0.036 0.000 1.119 70 Y CA -1.886 56.251 58.100 0.062 0.000 1.459 70 Y CB -1.149 37.334 38.460 0.038 0.000 1.399 70 Y HN -0.152 nan 8.280 nan 0.000 0.481 71 I N 3.101 123.855 120.570 0.307 0.000 2.620 71 I HA 0.087 4.257 4.170 0.000 0.000 0.280 71 I C 1.018 177.168 176.117 0.056 0.000 1.143 71 I CA -0.774 60.602 61.300 0.127 0.000 1.163 71 I CB 0.406 38.522 38.000 0.194 0.000 1.461 71 I HN 0.146 nan 8.210 nan 0.000 0.530 72 I N 1.951 122.516 120.570 -0.007 0.000 2.315 72 I HA -0.149 4.021 4.170 0.000 0.000 0.251 72 I C 1.001 177.092 176.117 -0.043 0.000 1.125 72 I CA 1.409 62.694 61.300 -0.025 0.000 1.392 72 I CB -0.451 37.486 38.000 -0.106 0.000 1.065 72 I HN 0.548 nan 8.210 nan 0.000 0.424 73 E N -1.241 118.911 120.200 -0.079 0.000 2.449 73 E HA 0.613 4.963 4.350 0.000 0.000 0.278 73 E C -1.018 175.560 176.600 -0.037 0.000 1.059 73 E CA -0.685 55.681 56.400 -0.055 0.000 0.854 73 E CB 3.247 32.889 29.700 -0.098 0.000 1.465 73 E HN 0.013 nan 8.360 nan 0.000 0.462 74 I N 1.854 122.414 120.570 -0.016 0.000 2.426 74 I HA 0.051 4.222 4.170 0.000 0.000 0.238 74 I C -2.031 174.095 176.117 0.015 0.000 1.375 74 I CA 0.251 61.554 61.300 0.005 0.000 1.312 74 I CB 0.489 38.509 38.000 0.034 0.000 1.702 74 I HN 0.486 nan 8.210 nan 0.000 0.421 75 E N 6.981 127.184 120.200 0.004 0.000 2.220 75 E HA 0.194 4.545 4.350 0.000 0.000 0.256 75 E C -0.666 175.937 176.600 0.005 0.000 0.881 75 E CA -0.571 55.832 56.400 0.004 0.000 0.766 75 E CB 1.395 31.089 29.700 -0.010 0.000 1.187 75 E HN 0.513 nan 8.360 nan 0.000 0.419 76 E N 4.921 125.140 120.200 0.031 0.000 2.498 76 E HA -0.048 4.303 4.350 0.000 0.000 0.252 76 E C -0.673 175.930 176.600 0.006 0.000 1.025 76 E CA 0.615 57.047 56.400 0.055 0.000 0.938 76 E CB 0.534 30.272 29.700 0.064 0.000 0.947 76 E HN 0.500 nan 8.360 nan 0.000 0.478 77 E N 3.712 123.895 120.200 -0.030 0.000 2.239 77 E HA 0.102 4.452 4.350 0.000 0.000 0.261 77 E C 0.765 177.317 176.600 -0.080 0.000 1.016 77 E CA -0.781 55.539 56.400 -0.134 0.000 0.882 77 E CB 0.783 30.268 29.700 -0.358 0.000 1.190 77 E HN 0.517 nan 8.360 nan 0.000 0.415 78 E N 0.653 120.780 120.200 -0.122 0.000 2.051 78 E HA -0.108 4.242 4.350 0.000 0.000 0.192 78 E C 0.272 176.826 176.600 -0.076 0.000 0.991 78 E CA 1.362 57.709 56.400 -0.089 0.000 0.799 78 E CB -0.023 29.609 29.700 -0.114 0.000 0.748 78 E HN 0.639 nan 8.360 nan 0.000 0.449 79 S N -2.311 113.271 115.700 -0.197 0.000 2.950 79 S HA -0.111 4.359 4.470 0.000 0.000 0.813 79 S C 0.293 174.730 174.600 -0.271 0.000 0.879 79 S CA -0.016 58.053 58.200 -0.220 0.000 1.426 79 S CB -1.522 61.673 63.200 -0.009 0.000 1.024 79 S HN 0.016 nan 8.310 nan 0.000 0.237 80 F N 0.922 120.956 119.950 0.141 0.000 2.502 80 F HA 0.223 4.750 4.527 0.000 0.000 0.298 80 F C 2.401 178.239 175.800 0.064 0.000 1.111 80 F CA 0.924 59.020 58.000 0.161 0.000 1.445 80 F CB -0.434 38.712 39.000 0.243 0.000 1.081 80 F HN 0.838 nan 8.300 nan 0.000 0.558 81 E N 0.075 120.337 120.200 0.103 0.000 2.299 81 E HA -0.044 4.306 4.350 0.000 0.000 0.193 81 E C 2.148 178.752 176.600 0.007 0.000 0.998 81 E CA 0.563 56.978 56.400 0.026 0.000 0.851 81 E CB 0.101 29.795 29.700 -0.010 0.000 0.795 81 E HN -0.040 nan 8.360 nan 0.000 0.492 82 R N -0.440 120.050 120.500 -0.018 0.000 2.066 82 R HA 0.090 4.430 4.340 0.000 0.000 0.224 82 R C 2.188 178.433 176.300 -0.092 0.000 1.122 82 R CA 1.183 57.253 56.100 -0.049 0.000 0.974 82 R CB -0.736 29.526 30.300 -0.063 0.000 0.871 82 R HN 0.163 nan 8.270 nan 0.000 0.435 83 V N -0.236 119.579 119.914 -0.165 0.000 2.426 83 V HA -0.019 4.102 4.120 0.000 0.000 0.242 83 V C 1.641 177.485 176.094 -0.417 0.000 1.036 83 V CA 1.252 63.332 62.300 -0.367 0.000 1.044 83 V CB -0.351 31.097 31.823 -0.624 0.000 0.688 83 V HN 0.018 nan 8.190 nan 0.000 0.462 84 F N 0.634 120.637 119.950 0.088 0.000 2.731 84 F HA 0.570 5.097 4.527 0.000 0.000 0.298 84 F C 1.767 177.581 175.800 0.024 0.000 1.106 84 F CA 0.126 58.164 58.000 0.064 0.000 1.329 84 F CB -0.759 38.294 39.000 0.088 0.000 1.100 84 F HN 0.257 nan 8.300 nan 0.000 0.592 85 G N 1.075 109.957 108.800 0.136 0.000 2.581 85 G HA2 -0.343 3.617 3.960 0.000 0.000 0.289 85 G HA3 -0.343 3.617 3.960 0.000 0.000 0.289 85 G C 0.083 174.999 174.900 0.027 0.000 1.303 85 G CA -0.335 44.799 45.100 0.058 0.000 0.931 85 G HN 0.304 nan 8.290 nan 0.000 0.555 86 K N 0.550 120.951 120.400 0.002 0.000 2.258 86 K HA 0.494 4.814 4.320 0.000 0.000 0.264 86 K C 0.637 177.235 176.600 -0.003 0.000 1.007 86 K CA 0.256 56.531 56.287 -0.020 0.000 0.941 86 K CB 0.607 33.097 32.500 -0.017 0.000 0.966 86 K HN 0.581 nan 8.250 nan 0.000 0.480 87 R N 0.580 121.071 120.500 -0.015 0.000 2.778 87 R HA 0.487 4.827 4.340 0.000 0.000 0.277 87 R C -1.100 175.199 176.300 -0.002 0.000 0.977 87 R CA -0.990 55.104 56.100 -0.009 0.000 0.950 87 R CB 1.583 31.868 30.300 -0.026 0.000 1.165 87 R HN 0.191 nan 8.270 nan 0.000 0.474 88 V N 3.928 123.840 119.914 -0.002 0.000 2.417 88 V HA 0.393 4.513 4.120 0.000 0.000 0.291 88 V C -0.255 175.834 176.094 -0.008 0.000 1.024 88 V CA -0.718 61.583 62.300 0.001 0.000 0.861 88 V CB 1.532 33.355 31.823 0.001 0.000 0.985 88 V HN 0.547 nan 8.190 nan 0.000 0.436 89 I N 6.048 126.613 120.570 -0.007 0.000 2.412 89 I HA 0.546 4.716 4.170 0.000 0.000 0.296 89 I C -0.215 175.895 176.117 -0.012 0.000 0.987 89 I CA -0.556 60.736 61.300 -0.014 0.000 1.180 89 I CB 1.699 39.691 38.000 -0.012 0.000 1.340 89 I HN 0.436 nan 8.210 nan 0.000 0.455 90 I N 6.652 127.213 120.570 -0.015 0.000 2.447 90 I HA 0.477 4.647 4.170 0.000 0.000 0.287 90 I C -0.717 175.392 176.117 -0.014 0.000 1.023 90 I CA -0.449 60.843 61.300 -0.013 0.000 1.083 90 I CB 2.096 40.088 38.000 -0.013 0.000 1.245 90 I HN 0.264 nan 8.210 nan 0.000 0.434 91 L N 5.464 126.680 121.223 -0.011 0.000 2.401 91 L HA 0.973 5.314 4.340 0.000 0.000 0.266 91 L C 0.349 177.215 176.870 -0.007 0.000 0.991 91 L CA -0.430 54.404 54.840 -0.011 0.000 0.818 91 L CB 2.122 44.175 42.059 -0.010 0.000 1.321 91 L HN 0.876 nan 8.230 nan 0.000 0.413 92 G N 0.974 109.770 108.800 -0.006 0.000 2.291 92 G HA2 0.230 4.190 3.960 0.000 0.000 0.249 92 G HA3 0.230 4.190 3.960 0.000 0.000 0.249 92 G C -0.611 174.288 174.900 -0.002 0.000 1.340 92 G CA -0.346 44.753 45.100 -0.003 0.000 1.017 92 G HN 0.859 nan 8.290 nan 0.000 0.470 93 G N 0.149 108.950 108.800 0.001 0.000 2.442 93 G HA2 0.543 4.503 3.960 0.000 0.000 0.249 93 G HA3 0.543 4.503 3.960 0.000 0.000 0.249 93 G C 1.401 176.300 174.900 -0.001 0.000 1.263 93 G CA 0.818 45.919 45.100 0.002 0.000 0.846 93 G HN 1.767 nan 8.290 nan 0.000 0.555 94 G N 1.868 110.667 108.800 -0.002 0.000 2.599 94 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 94 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 94 G C 2.038 176.936 174.900 -0.003 0.000 1.193 94 G CA 1.954 47.052 45.100 -0.004 0.000 0.778 94 G HN 1.031 nan 8.290 nan 0.000 0.589 95 A N 0.461 123.280 122.820 -0.001 0.000 1.865 95 A HA 0.037 4.358 4.320 0.000 0.000 0.217 95 A C 2.521 180.104 177.584 -0.002 0.000 1.191 95 A CA 1.651 53.688 52.037 -0.001 0.000 0.623 95 A CB -0.554 18.447 19.000 0.002 0.000 0.826 95 A HN 0.377 nan 8.150 nan 0.000 0.444 96 L N -0.524 120.699 121.223 -0.001 0.000 2.131 96 L HA -0.144 4.197 4.340 0.000 0.000 0.210 96 L C 2.494 179.360 176.870 -0.006 0.000 1.092 96 L CA 0.814 55.652 54.840 -0.003 0.000 0.759 96 L CB -0.541 41.518 42.059 -0.001 0.000 0.903 96 L HN 0.247 nan 8.230 nan 0.000 0.435 97 V N -0.801 119.110 119.914 -0.006 0.000 2.343 97 V HA -0.274 3.846 4.120 0.000 0.000 0.247 97 V C 2.562 178.651 176.094 -0.009 0.000 1.051 97 V CA 2.071 64.366 62.300 -0.008 0.000 1.036 97 V CB -0.347 31.471 31.823 -0.009 0.000 0.654 97 V HN 0.396 nan 8.190 nan 0.000 0.451 98 S N -0.826 114.870 115.700 -0.007 0.000 2.368 98 S HA -0.224 4.246 4.470 0.000 0.000 0.225 98 S C 2.001 176.597 174.600 -0.007 0.000 1.030 98 S CA 1.140 59.336 58.200 -0.007 0.000 0.999 98 S CB -0.317 62.880 63.200 -0.006 0.000 0.844 98 S HN 0.545 nan 8.310 nan 0.000 0.459 99 Q N 0.749 120.545 119.800 -0.007 0.000 2.084 99 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 99 Q C 2.458 178.452 176.000 -0.010 0.000 0.978 99 Q CA 1.042 56.840 55.803 -0.008 0.000 0.844 99 Q CB -0.836 27.897 28.738 -0.008 0.000 0.898 99 Q HN 0.445 nan 8.270 nan 0.000 0.426 100 V N 1.140 121.047 119.914 -0.011 0.000 2.427 100 V HA -0.210 3.911 4.120 0.000 0.000 0.248 100 V C 2.376 178.463 176.094 -0.012 0.000 1.051 100 V CA 1.586 63.878 62.300 -0.013 0.000 1.048 100 V CB -1.065 30.750 31.823 -0.013 0.000 0.666 100 V HN 0.307 nan 8.190 nan 0.000 0.456 101 A N -0.068 122.746 122.820 -0.010 0.000 1.933 101 A HA -0.184 4.136 4.320 0.000 0.000 0.218 101 A C 2.181 179.762 177.584 -0.006 0.000 1.175 101 A CA 1.831 53.863 52.037 -0.008 0.000 0.628 101 A CB -0.550 18.445 19.000 -0.008 0.000 0.814 101 A HN 0.514 nan 8.150 nan 0.000 0.444 102 I N -0.426 120.141 120.570 -0.006 0.000 2.226 102 I HA -0.221 3.949 4.170 0.000 0.000 0.245 102 I C 2.678 178.793 176.117 -0.005 0.000 1.100 102 I CA 1.235 62.532 61.300 -0.004 0.000 1.374 102 I CB -0.500 37.496 38.000 -0.005 0.000 1.057 102 I HN 0.403 nan 8.210 nan 0.000 0.413 103 G N 0.141 108.935 108.800 -0.010 0.000 2.404 103 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 103 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 103 G C 1.854 176.747 174.900 -0.011 0.000 1.174 103 G CA 0.744 45.836 45.100 -0.013 0.000 0.780 103 G HN 0.480 nan 8.290 nan 0.000 0.537 104 A N 0.846 123.659 122.820 -0.012 0.000 1.877 104 A HA 0.041 4.361 4.320 0.000 0.000 0.216 104 A C 2.404 179.988 177.584 0.001 0.000 1.186 104 A CA 1.331 53.361 52.037 -0.011 0.000 0.620 104 A CB -0.397 18.596 19.000 -0.011 0.000 0.822 104 A HN 0.365 nan 8.150 nan 0.000 0.443 105 I N -0.524 120.050 120.570 0.005 0.000 2.226 105 I HA -0.226 3.944 4.170 0.000 0.000 0.245 105 I C 2.861 178.992 176.117 0.023 0.000 1.100 105 I CA 1.468 62.777 61.300 0.015 0.000 1.374 105 I CB -0.264 37.744 38.000 0.012 0.000 1.057 105 I HN 0.453 nan 8.210 nan 0.000 0.413 106 S N 0.664 116.375 115.700 0.018 0.000 2.348 106 S HA -0.273 4.197 4.470 0.000 0.000 0.221 106 S C 2.033 176.661 174.600 0.046 0.000 1.033 106 S CA 2.043 60.257 58.200 0.024 0.000 1.010 106 S CB -0.188 63.020 63.200 0.013 0.000 0.891 106 S HN 0.405 nan 8.310 nan 0.000 0.442 107 E N 1.149 121.379 120.200 0.050 0.000 2.051 107 E HA 0.050 4.400 4.350 0.000 0.000 0.192 107 E C 2.099 178.808 176.600 0.182 0.000 0.991 107 E CA 1.445 57.912 56.400 0.111 0.000 0.799 107 E CB -0.775 28.949 29.700 0.039 0.000 0.748 107 E HN 0.546 nan 8.360 nan 0.000 0.449 108 A N 0.663 123.530 122.820 0.078 0.000 1.940 108 A HA -0.226 4.094 4.320 0.000 0.000 0.219 108 A C 2.072 179.724 177.584 0.112 0.000 1.176 108 A CA 1.942 54.028 52.037 0.081 0.000 0.631 108 A CB -0.838 18.185 19.000 0.039 0.000 0.814 108 A HN 0.350 nan 8.150 nan 0.000 0.446 109 D N -0.630 119.819 120.400 0.082 0.000 2.123 109 D HA -0.174 4.466 4.640 0.000 0.000 0.196 109 D C 2.135 178.468 176.300 0.055 0.000 0.992 109 D CA 1.349 55.384 54.000 0.059 0.000 0.833 109 D CB -0.210 40.614 40.800 0.040 0.000 0.954 109 D HN 0.460 nan 8.370 nan 0.000 0.455 110 R N -0.928 119.610 120.500 0.063 0.000 2.073 110 R HA -0.085 4.255 4.340 0.000 0.000 0.229 110 R C 2.447 178.721 176.300 -0.043 0.000 1.120 110 R CA 1.009 57.105 56.100 -0.007 0.000 0.967 110 R CB -0.162 30.110 30.300 -0.047 0.000 0.862 110 R HN 0.425 nan 8.270 nan 0.000 0.436 111 H N -0.183 118.889 119.070 0.003 0.000 2.389 111 H HA -0.037 4.519 4.556 0.000 0.000 0.299 111 H C 1.536 176.868 175.328 0.005 0.000 1.081 111 H CA 1.155 57.206 56.048 0.005 0.000 1.345 111 H CB 0.088 29.855 29.762 0.009 0.000 1.393 111 H HN 0.241 nan 8.280 nan 0.000 0.520 112 N N 0.981 119.753 118.700 0.121 0.000 2.396 112 N HA -0.092 4.648 4.740 0.000 0.000 0.180 112 N C 1.811 177.342 175.510 0.033 0.000 1.028 112 N CA 0.147 53.238 53.050 0.068 0.000 0.893 112 N CB -0.304 38.219 38.487 0.060 0.000 0.967 112 N HN 0.190 nan 8.380 nan 0.000 0.440 113 L N 1.262 122.497 121.223 0.021 0.000 2.642 113 L HA -0.043 4.297 4.340 0.000 0.000 0.236 113 L C -0.186 176.681 176.870 -0.006 0.000 1.169 113 L CA 0.912 55.752 54.840 0.001 0.000 0.851 113 L CB -0.125 41.927 42.059 -0.012 0.000 0.968 113 L HN 0.139 nan 8.230 nan 0.000 0.453 114 R N -2.772 117.728 120.500 -0.000 0.000 2.695 114 R HA 0.514 4.855 4.340 0.000 0.000 0.288 114 R C 0.758 177.064 176.300 0.009 0.000 1.344 114 R CA -0.157 55.941 56.100 -0.003 0.000 1.005 114 R CB -0.009 30.280 30.300 -0.019 0.000 1.233 114 R HN -0.031 nan 8.270 nan 0.000 0.442 115 G N 1.533 110.337 108.800 0.006 0.000 3.327 115 G HA2 -0.384 3.576 3.960 0.000 0.000 0.227 115 G HA3 -0.384 3.576 3.960 0.000 0.000 0.227 115 G C 0.354 175.263 174.900 0.016 0.000 1.287 115 G CA 0.787 45.892 45.100 0.007 0.000 0.953 115 G HN 0.596 nan 8.290 nan 0.000 0.549 116 E N 1.212 121.432 120.200 0.034 0.000 2.442 116 E HA 0.302 4.652 4.350 0.000 0.000 0.262 116 E C 0.483 177.108 176.600 0.042 0.000 1.004 116 E CA 0.337 56.766 56.400 0.049 0.000 0.928 116 E CB 0.432 30.191 29.700 0.097 0.000 0.937 116 E HN 0.311 nan 8.360 nan 0.000 0.446 117 R N 2.931 123.452 120.500 0.035 0.000 2.468 117 R HA 0.473 4.813 4.340 0.000 0.000 0.302 117 R C -0.573 175.755 176.300 0.047 0.000 1.041 117 R CA -0.465 55.658 56.100 0.037 0.000 0.899 117 R CB 0.424 30.735 30.300 0.019 0.000 1.167 117 R HN 0.442 nan 8.270 nan 0.000 0.483 118 I N 1.649 122.252 120.570 0.055 0.000 2.533 118 I HA 0.364 4.534 4.170 0.000 0.000 0.290 118 I C 0.101 176.255 176.117 0.061 0.000 1.056 118 I CA -0.667 60.659 61.300 0.043 0.000 1.057 118 I CB 2.408 40.414 38.000 0.010 0.000 1.240 118 I HN 0.488 nan 8.210 nan 0.000 0.423 119 S N 4.800 120.536 115.700 0.061 0.000 2.566 119 S HA 0.756 5.226 4.470 0.000 0.000 0.298 119 S C -0.781 173.830 174.600 0.019 0.000 1.083 119 S CA -0.772 57.465 58.200 0.061 0.000 0.978 119 S CB 2.245 65.503 63.200 0.097 0.000 1.073 119 S HN 0.262 nan 8.310 nan 0.000 0.491 120 V N 2.476 122.395 119.914 0.008 0.000 2.313 120 V HA 0.409 4.529 4.120 0.000 0.000 0.278 120 V C -1.034 175.046 176.094 -0.023 0.000 1.017 120 V CA -0.610 61.686 62.300 -0.007 0.000 0.823 120 V CB 0.762 32.584 31.823 -0.002 0.000 1.010 120 V HN 0.856 nan 8.190 nan 0.000 0.443 121 D N 3.169 123.549 120.400 -0.033 0.000 2.193 121 D HA 0.671 5.311 4.640 0.000 0.000 0.244 121 D C 0.299 176.577 176.300 -0.036 0.000 1.064 121 D CA 0.025 53.996 54.000 -0.047 0.000 0.845 121 D CB 2.191 42.953 40.800 -0.063 0.000 1.148 121 D HN 0.701 nan 8.370 nan 0.000 0.464 122 T N -1.337 113.194 114.554 -0.038 0.000 2.883 122 T HA 0.773 5.124 4.350 0.000 0.000 0.296 122 T C -0.574 174.108 174.700 -0.031 0.000 1.117 122 T CA -0.991 61.092 62.100 -0.029 0.000 1.006 122 T CB 1.722 70.576 68.868 -0.023 0.000 1.191 122 T HN 0.327 nan 8.240 nan 0.000 0.508 123 M N 2.565 122.150 119.600 -0.025 0.000 2.265 123 M HA 0.385 4.865 4.480 0.000 0.000 0.262 123 M C -3.009 173.280 176.300 -0.019 0.000 1.026 123 M CA -1.559 53.726 55.300 -0.025 0.000 0.987 123 M CB 2.512 35.095 32.600 -0.028 0.000 1.937 123 M HN 0.484 nan 8.290 nan 0.000 0.481 124 P HA 0.280 nan 4.420 nan 0.000 0.282 124 P C -1.469 175.824 177.300 -0.012 0.000 1.274 124 P CA -0.226 62.866 63.100 -0.012 0.000 0.770 124 P CB 1.466 33.159 31.700 -0.011 0.000 0.867 125 V N 4.993 124.901 119.914 -0.009 0.000 2.969 125 V HA 0.594 4.714 4.120 0.000 0.000 0.304 125 V C -0.984 175.107 176.094 -0.005 0.000 1.192 125 V CA -0.747 61.548 62.300 -0.008 0.000 0.962 125 V CB 2.447 34.264 31.823 -0.010 0.000 1.045 125 V HN 0.467 nan 8.190 nan 0.000 0.428 126 V N 2.419 122.330 119.914 -0.004 0.000 3.007 126 V HA 1.134 5.254 4.120 0.000 0.000 0.311 126 V C -0.042 176.051 176.094 -0.001 0.000 1.120 126 V CA -0.213 62.086 62.300 -0.001 0.000 0.980 126 V CB 1.258 33.081 31.823 0.000 0.000 1.033 126 V HN 2.651 nan 8.190 nan 0.000 0.429 127 G N 1.402 110.203 108.800 0.001 0.000 3.226 127 G HA2 -0.033 3.927 3.960 0.000 0.000 0.685 127 G HA3 -0.033 3.927 3.960 0.000 0.000 0.685 127 G C -0.055 174.845 174.900 0.001 0.000 1.207 127 G CA 0.221 45.322 45.100 0.000 0.000 0.877 127 G HN 1.415 nan 8.290 nan 0.000 0.585 128 E N 0.578 120.780 120.200 0.002 0.000 2.049 128 E HA -0.210 4.140 4.350 0.000 0.000 0.198 128 E C 2.013 178.613 176.600 0.002 0.000 1.007 128 E CA 2.053 58.455 56.400 0.003 0.000 0.809 128 E CB 0.006 29.709 29.700 0.004 0.000 0.749 128 E HN 0.755 nan 8.360 nan 0.000 0.450 129 E N -0.185 120.015 120.200 -0.000 0.000 2.106 129 E HA -0.184 4.167 4.350 0.000 0.000 0.192 129 E C 2.102 178.701 176.600 -0.002 0.000 0.984 129 E CA 1.137 57.536 56.400 -0.001 0.000 0.806 129 E CB -0.015 29.684 29.700 -0.002 0.000 0.750 129 E HN 0.284 nan 8.360 nan 0.000 0.458 130 E N 1.015 121.213 120.200 -0.003 0.000 2.051 130 E HA -0.144 4.206 4.350 0.000 0.000 0.192 130 E C 2.010 178.607 176.600 -0.005 0.000 0.991 130 E CA 0.880 57.277 56.400 -0.005 0.000 0.799 130 E CB -0.126 29.570 29.700 -0.006 0.000 0.748 130 E HN 0.253 nan 8.360 nan 0.000 0.449 131 I N 0.577 121.145 120.570 -0.003 0.000 2.252 131 I HA -0.251 3.919 4.170 0.000 0.000 0.245 131 I C 2.327 178.442 176.117 -0.002 0.000 1.102 131 I CA 0.943 62.242 61.300 -0.003 0.000 1.385 131 I CB -0.358 37.642 38.000 0.000 0.000 1.064 131 I HN 0.103 nan 8.210 nan 0.000 0.414 132 A N 0.414 123.234 122.820 -0.001 0.000 1.908 132 A HA -0.297 4.024 4.320 0.000 0.000 0.218 132 A C 2.313 179.896 177.584 -0.001 0.000 1.181 132 A CA 2.161 54.198 52.037 -0.000 0.000 0.627 132 A CB -0.694 18.306 19.000 0.001 0.000 0.818 132 A HN 0.524 nan 8.150 nan 0.000 0.445 133 E N -0.354 119.845 120.200 -0.002 0.000 2.106 133 E HA -0.076 4.274 4.350 0.000 0.000 0.192 133 E C 2.074 178.671 176.600 -0.004 0.000 0.984 133 E CA 0.914 57.312 56.400 -0.003 0.000 0.806 133 E CB -0.227 29.470 29.700 -0.005 0.000 0.750 133 E HN 0.555 nan 8.360 nan 0.000 0.458 134 A N 0.402 123.218 122.820 -0.006 0.000 1.897 134 A HA -0.087 4.233 4.320 0.000 0.000 0.215 134 A C 2.372 179.953 177.584 -0.005 0.000 1.181 134 A CA 1.121 53.153 52.037 -0.008 0.000 0.620 134 A CB -0.560 18.434 19.000 -0.010 0.000 0.821 134 A HN 0.207 nan 8.150 nan 0.000 0.443 135 V N 0.511 120.423 119.914 -0.003 0.000 2.287 135 V HA -0.309 3.811 4.120 0.000 0.000 0.248 135 V C 2.562 178.657 176.094 0.001 0.000 1.053 135 V CA 2.476 64.775 62.300 -0.002 0.000 1.027 135 V CB -0.672 31.150 31.823 -0.001 0.000 0.646 135 V HN 0.700 nan 8.190 nan 0.000 0.447 136 K N 0.359 120.760 120.400 0.001 0.000 2.063 136 K HA -0.197 4.123 4.320 0.000 0.000 0.208 136 K C 2.071 178.674 176.600 0.006 0.000 1.048 136 K CA 1.698 57.988 56.287 0.004 0.000 0.928 136 K CB -0.358 32.144 32.500 0.003 0.000 0.713 136 K HN 0.441 nan 8.250 nan 0.000 0.442 137 A N 0.591 123.413 122.820 0.003 0.000 2.178 137 A HA -0.051 4.270 4.320 0.000 0.000 0.218 137 A C 2.004 179.594 177.584 0.009 0.000 1.157 137 A CA 1.086 53.126 52.037 0.005 0.000 0.689 137 A CB -0.318 18.681 19.000 -0.002 0.000 0.787 137 A HN 0.193 nan 8.150 nan 0.000 0.465 138 V N 0.920 120.838 119.914 0.008 0.000 2.759 138 V HA -0.223 3.897 4.120 0.000 0.000 0.256 138 V C 2.849 178.956 176.094 0.022 0.000 1.080 138 V CA 2.093 64.399 62.300 0.011 0.000 1.101 138 V CB -0.814 31.013 31.823 0.006 0.000 0.698 138 V HN 0.829 nan 8.190 nan 0.000 0.477 139 S N 2.140 117.854 115.700 0.023 0.000 2.423 139 S HA -0.197 4.273 4.470 0.000 0.000 0.231 139 S C 1.733 176.361 174.600 0.046 0.000 1.014 139 S CA 1.025 59.245 58.200 0.032 0.000 0.965 139 S CB -0.419 62.796 63.200 0.026 0.000 0.785 139 S HN 0.821 nan 8.310 nan 0.000 0.495 140 R N 0.721 121.247 120.500 0.043 0.000 2.480 140 R HA 0.461 4.801 4.340 0.000 0.000 0.277 140 R C -0.368 175.978 176.300 0.076 0.000 1.008 140 R CA -0.233 55.902 56.100 0.058 0.000 1.090 140 R CB -0.401 29.924 30.300 0.042 0.000 1.234 140 R HN 0.314 nan 8.270 nan 0.000 0.549 141 L N 2.262 123.529 121.223 0.073 0.000 2.265 141 L HA 0.262 4.602 4.340 0.000 0.000 0.289 141 L C -0.186 176.761 176.870 0.128 0.000 1.033 141 L CA -1.224 53.664 54.840 0.080 0.000 0.814 141 L CB 0.890 42.969 42.059 0.033 0.000 1.203 141 L HN 0.241 nan 8.230 nan 0.000 0.423 142 H N 5.028 124.137 119.070 0.065 0.000 3.004 142 H HA 0.070 4.626 4.556 0.000 0.000 0.316 142 H C 0.585 175.935 175.328 0.038 0.000 1.014 142 H CA 0.523 56.620 56.048 0.082 0.000 1.454 142 H CB 0.272 30.124 29.762 0.149 0.000 1.472 142 H HN 0.544 nan 8.280 nan 0.000 0.571 143 R N 0.900 121.224 120.500 -0.292 0.000 3.840 143 R HA -0.177 4.163 4.340 0.000 0.000 0.464 143 R C -0.150 176.092 176.300 -0.095 0.000 0.986 143 R CA 0.749 56.687 56.100 -0.269 0.000 1.305 143 R CB -1.864 28.210 30.300 -0.376 0.000 1.950 143 R HN 0.633 nan 8.270 nan 0.000 0.526 144 A N 1.391 124.188 122.820 -0.039 0.000 2.450 144 A HA 0.267 4.587 4.320 0.000 0.000 0.255 144 A C 0.905 178.494 177.584 0.008 0.000 1.096 144 A CA 0.096 52.127 52.037 -0.010 0.000 0.778 144 A CB 0.245 19.248 19.000 0.005 0.000 1.031 144 A HN 0.369 nan 8.150 nan 0.000 0.494 145 E N 1.103 121.315 120.200 0.020 0.000 2.568 145 E HA 0.228 4.578 4.350 0.000 0.000 0.220 145 E C -0.829 175.811 176.600 0.067 0.000 0.869 145 E CA 0.240 56.669 56.400 0.048 0.000 1.268 145 E CB 1.083 30.816 29.700 0.054 0.000 1.252 145 E HN 0.430 nan 8.360 nan 0.000 0.606 146 V N 1.944 121.886 119.914 0.047 0.000 2.888 146 V HA 0.372 4.492 4.120 0.000 0.000 0.309 146 V C -1.393 174.707 176.094 0.010 0.000 1.114 146 V CA -0.985 61.335 62.300 0.033 0.000 0.940 146 V CB 2.606 34.465 31.823 0.059 0.000 1.021 146 V HN 0.071 nan 8.190 nan 0.000 0.426 147 L N 4.843 126.063 121.223 -0.004 0.000 2.386 147 L HA 0.884 5.224 4.340 0.000 0.000 0.271 147 L C -1.064 175.799 176.870 -0.012 0.000 0.993 147 L CA -0.206 54.630 54.840 -0.007 0.000 0.819 147 L CB 2.141 44.196 42.059 -0.007 0.000 1.294 147 L HN 0.433 nan 8.230 nan 0.000 0.414 148 V N 6.061 125.968 119.914 -0.010 0.000 2.444 148 V HA 0.451 4.571 4.120 0.000 0.000 0.294 148 V C -0.183 175.904 176.094 -0.011 0.000 1.022 148 V CA -0.518 61.775 62.300 -0.012 0.000 0.850 148 V CB 1.536 33.353 31.823 -0.011 0.000 0.992 148 V HN 0.637 nan 8.190 nan 0.000 0.426 149 L N 4.464 125.680 121.223 -0.011 0.000 2.264 149 L HA 0.777 5.118 4.340 0.000 0.000 0.289 149 L C 0.342 177.206 176.870 -0.009 0.000 1.044 149 L CA -0.292 54.543 54.840 -0.009 0.000 0.807 149 L CB 1.515 43.570 42.059 -0.007 0.000 1.192 149 L HN 0.761 nan 8.230 nan 0.000 0.425 150 A N 3.208 126.024 122.820 -0.007 0.000 2.323 150 A HA 0.863 5.183 4.320 0.000 0.000 0.305 150 A C -0.058 177.526 177.584 0.000 0.000 1.275 150 A CA -0.152 51.882 52.037 -0.006 0.000 0.804 150 A CB 1.115 20.110 19.000 -0.007 0.000 1.152 150 A HN 0.792 nan 8.150 nan 0.000 0.487 151 G N 0.039 108.842 108.800 0.005 0.000 2.548 151 G HA2 0.503 4.463 3.960 0.000 0.000 0.301 151 G HA3 0.503 4.463 3.960 0.000 0.000 0.301 151 G C 0.392 175.310 174.900 0.029 0.000 1.349 151 G CA 0.270 45.379 45.100 0.016 0.000 0.792 151 G HN 1.075 nan 8.290 nan 0.000 0.481 152 G N -1.203 107.629 108.800 0.052 0.000 2.545 152 G HA2 0.444 4.404 3.960 0.000 0.000 0.212 152 G HA3 0.444 4.404 3.960 0.000 0.000 0.212 152 G C 0.414 175.410 174.900 0.160 0.000 1.144 152 G CA 0.910 46.069 45.100 0.098 0.000 0.813 152 G HN 1.029 nan 8.290 nan 0.000 0.531 153 I N -0.462 120.178 120.570 0.117 0.000 2.710 153 I HA 0.596 4.766 4.170 0.000 0.000 0.290 153 I C -1.894 174.267 176.117 0.073 0.000 1.318 153 I CA -0.956 60.425 61.300 0.135 0.000 1.045 153 I CB 1.891 39.975 38.000 0.140 0.000 1.307 153 I HN -0.057 nan 8.210 nan 0.000 0.424 154 M N 6.365 126.004 119.600 0.064 0.000 2.371 154 M HA 0.683 5.163 4.480 0.000 0.000 0.287 154 M C -0.455 175.866 176.300 0.035 0.000 1.149 154 M CA -0.398 54.925 55.300 0.038 0.000 0.929 154 M CB 2.270 34.885 32.600 0.024 0.000 1.683 154 M HN 0.774 nan 8.290 nan 0.000 0.470 155 G N 0.444 109.260 108.800 0.026 0.000 2.694 155 G HA2 0.710 4.670 3.960 0.000 0.000 0.246 155 G HA3 0.710 4.670 3.960 0.000 0.000 0.246 155 G C -0.010 174.899 174.900 0.014 0.000 1.205 155 G CA 0.232 45.346 45.100 0.022 0.000 0.891 155 G HN 1.123 nan 8.290 nan 0.000 0.515 156 G N 0.344 109.151 108.800 0.013 0.000 2.651 156 G HA2 -0.358 3.602 3.960 0.000 0.000 0.315 156 G HA3 -0.358 3.602 3.960 0.000 0.000 0.315 156 G C 1.294 176.198 174.900 0.007 0.000 1.258 156 G CA 1.395 46.500 45.100 0.008 0.000 1.002 156 G HN 0.957 nan 8.290 nan 0.000 0.551 157 K N 0.177 120.580 120.400 0.005 0.000 2.152 157 K HA -0.005 4.315 4.320 0.000 0.000 0.206 157 K C 2.647 179.249 176.600 0.004 0.000 1.048 157 K CA 1.571 57.861 56.287 0.004 0.000 0.933 157 K CB -0.181 32.321 32.500 0.003 0.000 0.721 157 K HN 0.534 nan 8.250 nan 0.000 0.447 158 I N 0.940 121.513 120.570 0.005 0.000 2.127 158 I HA -0.289 3.881 4.170 0.000 0.000 0.241 158 I C 2.214 178.333 176.117 0.004 0.000 1.075 158 I CA 1.411 62.713 61.300 0.004 0.000 1.334 158 I CB -0.690 37.313 38.000 0.006 0.000 1.040 158 I HN 0.155 nan 8.210 nan 0.000 0.405 159 T N 0.273 114.831 114.554 0.005 0.000 2.759 159 T HA -0.157 4.193 4.350 0.000 0.000 0.269 159 T C 1.794 176.495 174.700 0.003 0.000 1.042 159 T CA 1.233 63.335 62.100 0.004 0.000 1.140 159 T CB -0.191 68.681 68.868 0.007 0.000 0.864 159 T HN 0.306 nan 8.240 nan 0.000 0.455 160 E N 1.208 121.410 120.200 0.003 0.000 2.028 160 E HA -0.093 4.257 4.350 0.000 0.000 0.191 160 E C 2.403 179.005 176.600 0.002 0.000 0.988 160 E CA 0.905 57.307 56.400 0.003 0.000 0.799 160 E CB -0.297 29.405 29.700 0.003 0.000 0.755 160 E HN 0.474 nan 8.360 nan 0.000 0.447 161 E N 0.660 120.861 120.200 0.002 0.000 2.204 161 E HA -0.088 4.262 4.350 0.000 0.000 0.195 161 E C 2.296 178.897 176.600 0.001 0.000 0.990 161 E CA 0.362 56.763 56.400 0.002 0.000 0.821 161 E CB -0.270 29.431 29.700 0.002 0.000 0.750 161 E HN 0.081 nan 8.360 nan 0.000 0.477 162 V N 1.067 120.981 119.914 0.000 0.000 2.427 162 V HA -0.229 3.891 4.120 0.000 0.000 0.248 162 V C 2.321 178.414 176.094 -0.002 0.000 1.051 162 V CA 1.605 63.904 62.300 -0.002 0.000 1.048 162 V CB -0.308 31.513 31.823 -0.004 0.000 0.666 162 V HN 0.146 nan 8.190 nan 0.000 0.456 163 K N 0.312 120.712 120.400 -0.001 0.000 2.002 163 K HA -0.217 4.103 4.320 0.000 0.000 0.209 163 K C 2.233 178.833 176.600 0.001 0.000 1.048 163 K CA 1.674 57.960 56.287 -0.001 0.000 0.930 163 K CB -0.265 32.235 32.500 0.000 0.000 0.714 163 K HN 0.209 nan 8.250 nan 0.000 0.438 164 K N 0.966 121.368 120.400 0.002 0.000 2.057 164 K HA -0.132 4.188 4.320 0.000 0.000 0.207 164 K C 1.852 178.455 176.600 0.005 0.000 1.049 164 K CA 1.180 57.469 56.287 0.004 0.000 0.931 164 K CB -0.561 31.942 32.500 0.005 0.000 0.714 164 K HN 0.084 nan 8.250 nan 0.000 0.440 165 L N 1.134 122.359 121.223 0.004 0.000 2.079 165 L HA -0.090 4.250 4.340 0.000 0.000 0.210 165 L C 1.987 178.860 176.870 0.005 0.000 1.081 165 L CA 1.731 56.574 54.840 0.006 0.000 0.752 165 L CB -0.358 41.703 42.059 0.003 0.000 0.896 165 L HN 0.159 nan 8.230 nan 0.000 0.433 166 R N -0.630 119.870 120.500 0.001 0.000 2.148 166 R HA -0.104 4.236 4.340 0.000 0.000 0.223 166 R C 2.153 178.455 176.300 0.003 0.000 1.088 166 R CA 0.959 57.058 56.100 -0.002 0.000 0.985 166 R CB -0.207 30.088 30.300 -0.009 0.000 0.880 166 R HN 0.407 nan 8.270 nan 0.000 0.451 167 K N 0.598 121.001 120.400 0.005 0.000 2.209 167 K HA -0.070 4.250 4.320 0.000 0.000 0.204 167 K C 1.617 178.224 176.600 0.012 0.000 1.048 167 K CA 1.572 57.863 56.287 0.007 0.000 0.940 167 K CB 0.055 32.559 32.500 0.007 0.000 0.729 167 K HN 0.126 nan 8.250 nan 0.000 0.451 168 S N -0.764 114.944 115.700 0.014 0.000 2.743 168 S HA 0.187 4.657 4.470 0.000 0.000 0.230 168 S C 1.175 175.789 174.600 0.024 0.000 0.950 168 S CA 0.137 58.349 58.200 0.020 0.000 0.976 168 S CB 0.340 63.554 63.200 0.023 0.000 0.779 168 S HN 0.435 nan 8.310 nan 0.000 0.487 169 G N 1.148 109.960 108.800 0.021 0.000 2.205 169 G HA2 -0.224 3.737 3.960 0.000 0.000 0.261 169 G HA3 -0.224 3.737 3.960 0.000 0.000 0.261 169 G C 0.026 174.945 174.900 0.031 0.000 0.980 169 G CA 0.101 45.217 45.100 0.027 0.000 0.632 169 G HN 0.530 nan 8.290 nan 0.000 0.533 170 I N 2.046 122.630 120.570 0.023 0.000 2.416 170 I HA 0.327 4.497 4.170 0.000 0.000 0.288 170 I C 0.790 176.906 176.117 -0.000 0.000 1.051 170 I CA -0.679 60.634 61.300 0.021 0.000 1.375 170 I CB 0.740 38.749 38.000 0.016 0.000 1.407 170 I HN 0.042 nan 8.210 nan 0.000 0.516 171 R N 5.108 125.599 120.500 -0.015 0.000 2.441 171 R HA 0.481 4.821 4.340 0.000 0.000 0.284 171 R C -0.653 175.607 176.300 -0.067 0.000 1.070 171 R CA -0.645 55.406 56.100 -0.080 0.000 1.047 171 R CB 1.092 31.254 30.300 -0.231 0.000 1.016 171 R HN 0.302 nan 8.270 nan 0.000 0.477 172 V N 4.850 124.726 119.914 -0.064 0.000 2.487 172 V HA 0.452 4.572 4.120 0.000 0.000 0.298 172 V C 0.377 176.444 176.094 -0.045 0.000 1.028 172 V CA -0.660 61.614 62.300 -0.043 0.000 0.860 172 V CB 1.909 33.715 31.823 -0.028 0.000 0.991 172 V HN 0.557 nan 8.190 nan 0.000 0.427 173 I N 3.439 123.989 120.570 -0.034 0.000 2.377 173 I HA 0.520 4.690 4.170 0.000 0.000 0.293 173 I C 0.114 176.219 176.117 -0.020 0.000 0.987 173 I CA -0.041 61.244 61.300 -0.025 0.000 1.185 173 I CB 2.027 40.018 38.000 -0.015 0.000 1.341 173 I HN 0.646 nan 8.210 nan 0.000 0.455 174 S N 6.407 122.095 115.700 -0.020 0.000 2.536 174 S HA 0.656 5.126 4.470 0.000 0.000 0.298 174 S C -0.477 174.107 174.600 -0.026 0.000 1.083 174 S CA -0.680 57.507 58.200 -0.021 0.000 0.995 174 S CB 1.082 64.269 63.200 -0.022 0.000 1.058 174 S HN 0.434 nan 8.310 nan 0.000 0.488 175 L N 2.329 123.536 121.223 -0.028 0.000 2.475 175 L HA 0.387 4.727 4.340 0.000 0.000 0.253 175 L C 0.990 177.827 176.870 -0.055 0.000 1.198 175 L CA -0.561 54.257 54.840 -0.036 0.000 0.814 175 L CB 0.824 42.864 42.059 -0.031 0.000 1.134 175 L HN 0.671 nan 8.230 nan 0.000 0.478 176 S N 2.445 118.101 115.700 -0.073 0.000 3.900 176 S HA 0.257 4.727 4.470 0.000 0.000 0.248 176 S C -0.046 174.448 174.600 -0.176 0.000 1.310 176 S CA -0.589 57.542 58.200 -0.115 0.000 0.915 176 S CB -0.705 62.428 63.200 -0.111 0.000 1.588 176 S HN 0.436 nan 8.310 nan 0.000 0.472 177 M N 1.412 120.918 119.600 -0.157 0.000 2.679 177 M HA 0.699 5.179 4.480 0.000 0.000 0.287 177 M C -0.855 175.293 176.300 -0.254 0.000 1.202 177 M CA -0.754 54.445 55.300 -0.169 0.000 0.911 177 M CB 0.565 33.144 32.600 -0.035 0.000 1.556 177 M HN 0.161 nan 8.290 nan 0.000 0.511 178 F N 0.217 120.165 119.950 -0.003 0.000 2.380 178 F HA 0.759 5.286 4.527 0.000 0.000 0.321 178 F C 1.046 176.844 175.800 -0.003 0.000 1.103 178 F CA 0.844 58.842 58.000 -0.003 0.000 1.067 178 F CB 1.342 40.340 39.000 -0.003 0.000 1.265 178 F HN 0.962 nan 8.300 nan 0.000 0.517 179 G N 0.320 109.247 108.800 0.211 0.000 2.603 179 G HA2 -0.083 3.878 3.960 0.000 0.000 0.686 179 G HA3 -0.083 3.878 3.960 0.000 0.000 0.686 179 G C 0.347 175.284 174.900 0.062 0.000 1.286 179 G CA -0.368 44.798 45.100 0.109 0.000 0.871 179 G HN 1.056 nan 8.290 nan 0.000 0.568 180 S N -1.218 114.507 115.700 0.042 0.000 2.489 180 S HA 0.072 4.542 4.470 0.000 0.000 0.228 180 S C 2.347 176.955 174.600 0.014 0.000 0.995 180 S CA 1.728 59.943 58.200 0.025 0.000 0.934 180 S CB 0.211 63.423 63.200 0.020 0.000 0.771 180 S HN 1.396 nan 8.310 nan 0.000 0.522 181 V N 3.404 123.326 119.914 0.014 0.000 2.282 181 V HA -0.121 3.999 4.120 0.000 0.000 0.249 181 V C -0.415 175.676 176.094 -0.004 0.000 1.057 181 V CA 2.158 64.461 62.300 0.004 0.000 1.032 181 V CB -1.711 30.115 31.823 0.006 0.000 0.645 181 V HN 0.387 nan 8.190 nan 0.000 0.447 182 P HA -0.120 nan 4.420 nan 0.000 0.219 182 P C 1.067 178.357 177.300 -0.016 0.000 1.146 182 P CA 1.376 64.464 63.100 -0.021 0.000 0.808 182 P CB -0.082 31.596 31.700 -0.037 0.000 0.779 183 D N -1.140 119.255 120.400 -0.009 0.000 2.224 183 D HA -0.073 4.567 4.640 0.000 0.000 0.205 183 D C 1.630 177.926 176.300 -0.007 0.000 0.965 183 D CA 1.177 55.173 54.000 -0.007 0.000 0.852 183 D CB -0.041 40.758 40.800 -0.000 0.000 0.947 183 D HN 0.202 nan 8.370 nan 0.000 0.494 184 V N -2.466 117.444 119.914 -0.007 0.000 3.578 184 V HA 0.520 4.640 4.120 0.000 0.000 0.290 184 V C 0.829 176.915 176.094 -0.013 0.000 1.376 184 V CA -0.331 61.964 62.300 -0.008 0.000 1.083 184 V CB -0.194 31.626 31.823 -0.005 0.000 0.911 184 V HN -0.012 nan 8.190 nan 0.000 0.433 185 A N 0.551 123.362 122.820 -0.016 0.000 2.313 185 A HA 0.348 4.668 4.320 0.000 0.000 0.261 185 A C 1.089 178.657 177.584 -0.026 0.000 1.090 185 A CA 0.304 52.328 52.037 -0.021 0.000 0.807 185 A CB 0.168 19.155 19.000 -0.021 0.000 1.055 185 A HN 0.372 nan 8.150 nan 0.000 0.492 186 D N -1.011 119.367 120.400 -0.037 0.000 2.144 186 D HA 0.030 4.670 4.640 0.000 0.000 0.200 186 D C 0.170 176.448 176.300 -0.038 0.000 0.978 186 D CA 1.719 55.690 54.000 -0.048 0.000 0.833 186 D CB 0.372 41.124 40.800 -0.080 0.000 0.961 186 D HN 0.206 nan 8.370 nan 0.000 0.470 187 V N 0.179 120.075 119.914 -0.028 0.000 3.120 187 V HA 0.265 4.386 4.120 0.000 0.000 0.303 187 V C -1.531 174.557 176.094 -0.010 0.000 1.238 187 V CA -0.695 61.599 62.300 -0.010 0.000 1.008 187 V CB 2.688 34.520 31.823 0.015 0.000 1.064 187 V HN -0.264 nan 8.190 nan 0.000 0.434 188 V N 6.381 126.290 119.914 -0.008 0.000 2.378 188 V HA 0.573 4.693 4.120 0.000 0.000 0.288 188 V C -0.619 175.466 176.094 -0.014 0.000 1.016 188 V CA -0.545 61.744 62.300 -0.018 0.000 0.840 188 V CB 1.525 33.331 31.823 -0.029 0.000 0.994 188 V HN 0.580 nan 8.190 nan 0.000 0.431 189 I N 3.576 124.136 120.570 -0.017 0.000 2.362 189 I HA 0.336 4.506 4.170 0.000 0.000 0.289 189 I C 1.305 177.404 176.117 -0.029 0.000 0.994 189 I CA 0.192 61.481 61.300 -0.018 0.000 1.158 189 I CB 1.605 39.596 38.000 -0.015 0.000 1.315 189 I HN 0.649 nan 8.210 nan 0.000 0.451 190 S N 4.211 119.892 115.700 -0.032 0.000 2.355 190 S HA -0.138 4.332 4.470 0.000 0.000 0.222 190 S C 0.663 175.244 174.600 -0.033 0.000 1.031 190 S CA 0.938 59.115 58.200 -0.038 0.000 0.993 190 S CB -0.046 63.131 63.200 -0.038 0.000 0.859 190 S HN 0.737 nan 8.310 nan 0.000 0.453 191 D N 1.445 121.828 120.400 -0.028 0.000 2.317 191 D HA 0.232 4.872 4.640 0.000 0.000 0.252 191 D C -1.077 175.207 176.300 -0.025 0.000 1.174 191 D CA -2.105 51.880 54.000 -0.025 0.000 0.866 191 D CB 1.462 42.247 40.800 -0.024 0.000 1.127 191 D HN 0.120 nan 8.370 nan 0.000 0.467 192 P HA -0.183 nan 4.420 nan 0.000 0.216 192 P C 1.472 178.759 177.300 -0.022 0.000 1.153 192 P CA 0.637 63.724 63.100 -0.020 0.000 0.848 192 P CB 0.254 31.945 31.700 -0.016 0.000 0.787 193 V N 0.465 120.367 119.914 -0.021 0.000 2.332 193 V HA -0.236 3.884 4.120 0.000 0.000 0.248 193 V C 2.924 178.999 176.094 -0.031 0.000 1.055 193 V CA 2.182 64.469 62.300 -0.022 0.000 1.038 193 V CB -1.130 30.682 31.823 -0.019 0.000 0.651 193 V HN 0.061 nan 8.190 nan 0.000 0.450 194 M N -0.084 119.494 119.600 -0.036 0.000 2.159 194 M HA -0.154 4.326 4.480 0.000 0.000 0.263 194 M C 2.153 178.417 176.300 -0.060 0.000 1.063 194 M CA 2.066 57.334 55.300 -0.053 0.000 1.110 194 M CB -0.279 32.291 32.600 -0.051 0.000 1.374 194 M HN 0.352 nan 8.290 nan 0.000 0.411 195 A N 0.127 122.922 122.820 -0.042 0.000 1.908 195 A HA -0.087 4.233 4.320 0.000 0.000 0.218 195 A C 2.256 179.820 177.584 -0.033 0.000 1.181 195 A CA 1.914 53.931 52.037 -0.034 0.000 0.627 195 A CB -1.654 17.332 19.000 -0.023 0.000 0.818 195 A HN 0.634 nan 8.150 nan 0.000 0.445 196 G N -0.677 108.104 108.800 -0.031 0.000 2.402 196 G HA2 -0.186 3.775 3.960 0.000 0.000 0.216 196 G HA3 -0.186 3.775 3.960 0.000 0.000 0.216 196 G C 1.785 176.661 174.900 -0.039 0.000 1.162 196 G CA 2.092 47.175 45.100 -0.027 0.000 0.777 196 G HN 0.716 nan 8.290 nan 0.000 0.539 197 T N -0.204 114.318 114.554 -0.054 0.000 2.821 197 T HA 0.033 4.383 4.350 0.000 0.000 0.267 197 T C 2.432 177.059 174.700 -0.122 0.000 1.046 197 T CA 1.045 63.102 62.100 -0.072 0.000 1.139 197 T CB -0.305 68.521 68.868 -0.071 0.000 0.871 197 T HN 0.179 nan 8.240 nan 0.000 0.454 198 L N 0.875 122.004 121.223 -0.156 0.000 2.093 198 L HA 0.109 4.449 4.340 0.000 0.000 0.208 198 L C 3.368 180.230 176.870 -0.013 0.000 1.085 198 L CA 1.015 55.707 54.840 -0.247 0.000 0.755 198 L CB -0.793 41.118 42.059 -0.248 0.000 0.904 198 L HN 0.400 nan 8.230 nan 0.000 0.435 199 A N -0.196 122.630 122.820 0.011 0.000 1.902 199 A HA -0.154 4.166 4.320 0.000 0.000 0.217 199 A C 2.324 179.945 177.584 0.063 0.000 1.181 199 A CA 1.829 53.902 52.037 0.060 0.000 0.623 199 A CB -0.774 18.238 19.000 0.019 0.000 0.818 199 A HN 0.190 nan 8.150 nan 0.000 0.443 200 V N -0.244 119.658 119.914 -0.021 0.000 2.453 200 V HA -0.267 3.853 4.120 0.000 0.000 0.247 200 V C 2.604 178.593 176.094 -0.175 0.000 1.048 200 V CA 2.075 64.316 62.300 -0.098 0.000 1.049 200 V CB -0.650 31.088 31.823 -0.141 0.000 0.672 200 V HN 0.565 nan 8.190 nan 0.000 0.457 201 M N -0.895 118.630 119.600 -0.125 0.000 2.213 201 M HA -0.176 4.305 4.480 0.000 0.000 0.263 201 M C 2.273 178.683 176.300 0.184 0.000 1.062 201 M CA 1.770 57.033 55.300 -0.061 0.000 1.105 201 M CB -0.665 31.877 32.600 -0.098 0.000 1.385 201 M HN 0.484 nan 8.290 nan 0.000 0.417 202 H N 0.861 120.079 119.070 0.247 0.000 2.326 202 H HA -0.093 4.464 4.556 0.000 0.000 0.301 202 H C 1.902 177.275 175.328 0.075 0.000 1.081 202 H CA 1.757 57.951 56.048 0.243 0.000 1.334 202 H CB 0.009 29.902 29.762 0.218 0.000 1.385 202 H HN 0.351 nan 8.280 nan 0.000 0.504 203 I N 0.620 121.186 120.570 -0.007 0.000 2.315 203 I HA -0.165 4.005 4.170 0.000 0.000 0.248 203 I C 1.390 177.447 176.117 -0.101 0.000 1.117 203 I CA 0.370 61.624 61.300 -0.077 0.000 1.404 203 I CB -0.259 37.739 38.000 -0.003 0.000 1.071 203 I HN 0.082 nan 8.210 nan 0.000 0.419 204 S N 1.323 116.961 115.700 -0.102 0.000 2.546 204 S HA -0.071 4.399 4.470 0.000 0.000 0.290 204 S C 1.208 175.808 174.600 -0.001 0.000 1.290 204 S CA -0.136 58.029 58.200 -0.060 0.000 1.069 204 S CB 0.522 63.626 63.200 -0.161 0.000 0.846 204 S HN 0.170 nan 8.310 nan 0.000 0.495 205 E N 3.687 123.901 120.200 0.023 0.000 2.435 205 E HA 0.043 4.393 4.350 0.000 0.000 0.195 205 E C 1.127 177.757 176.600 0.050 0.000 1.029 205 E CA 0.664 57.074 56.400 0.017 0.000 0.865 205 E CB 0.149 29.855 29.700 0.009 0.000 0.833 205 E HN 0.680 nan 8.360 nan 0.000 0.510 206 K N -0.123 120.340 120.400 0.104 0.000 2.426 206 K HA 0.190 4.510 4.320 0.000 0.000 0.193 206 K C 0.529 177.205 176.600 0.126 0.000 1.028 206 K CA 0.012 56.360 56.287 0.102 0.000 1.047 206 K CB 0.829 33.386 32.500 0.095 0.000 0.821 206 K HN -0.103 nan 8.250 nan 0.000 0.513 207 A N 0.845 123.766 122.820 0.168 0.000 2.337 207 A HA 0.336 4.656 4.320 0.000 0.000 0.329 207 A C 0.311 177.970 177.584 0.125 0.000 1.146 207 A CA -0.523 51.623 52.037 0.181 0.000 0.800 207 A CB 1.291 20.442 19.000 0.252 0.000 1.220 207 A HN -0.133 nan 8.150 nan 0.000 0.472 208 K N 1.107 121.582 120.400 0.125 0.000 2.305 208 K HA 0.138 4.458 4.320 0.000 0.000 0.199 208 K C 0.231 176.896 176.600 0.109 0.000 1.047 208 K CA -0.033 56.307 56.287 0.088 0.000 0.976 208 K CB -0.382 32.161 32.500 0.071 0.000 0.765 208 K HN 0.642 nan 8.250 nan 0.000 0.474 209 F N 1.830 121.798 119.950 0.030 0.000 2.623 209 F HA -0.047 4.480 4.527 0.000 0.000 0.386 209 F C 0.068 175.904 175.800 0.060 0.000 1.068 209 F CA 0.458 58.485 58.000 0.045 0.000 1.265 209 F CB 0.306 39.339 39.000 0.055 0.000 1.026 209 F HN -0.000 nan 8.300 nan 0.000 0.568 210 D N 5.889 125.863 120.400 -0.710 0.000 2.936 210 D HA 0.181 4.821 4.640 0.000 0.000 0.238 210 D C 0.436 176.410 176.300 -0.544 0.000 1.248 210 D CA -0.477 53.302 54.000 -0.369 0.000 0.903 210 D CB 1.434 42.130 40.800 -0.175 0.000 1.544 210 D HN 0.617 nan 8.370 nan 0.000 0.543 211 L N 1.997 123.103 121.223 -0.195 0.000 2.362 211 L HA -0.053 4.287 4.340 0.000 0.000 0.219 211 L C 1.260 178.015 176.870 -0.192 0.000 1.134 211 L CA 0.696 55.340 54.840 -0.328 0.000 0.807 211 L CB 0.045 41.828 42.059 -0.461 0.000 0.927 211 L HN 0.398 nan 8.230 nan 0.000 0.447 212 D N 0.222 120.559 120.400 -0.104 0.000 2.224 212 D HA -0.091 4.549 4.640 0.000 0.000 0.205 212 D C 1.930 178.180 176.300 -0.083 0.000 0.965 212 D CA 0.775 54.734 54.000 -0.068 0.000 0.852 212 D CB 0.000 40.787 40.800 -0.021 0.000 0.947 212 D HN 0.320 nan 8.370 nan 0.000 0.494 213 R N 0.607 121.032 120.500 -0.125 0.000 2.323 213 R HA 0.019 4.359 4.340 0.000 0.000 0.198 213 R C 1.049 177.292 176.300 -0.094 0.000 0.988 213 R CA 0.284 56.320 56.100 -0.107 0.000 1.041 213 R CB 0.414 30.638 30.300 -0.126 0.000 0.926 213 R HN 0.121 nan 8.270 nan 0.000 0.476 214 V N -3.217 116.635 119.914 -0.103 0.000 3.293 214 V HA 0.239 4.359 4.120 0.000 0.000 0.381 214 V C -0.342 175.727 176.094 -0.041 0.000 1.465 214 V CA -0.880 61.387 62.300 -0.055 0.000 1.331 214 V CB 0.025 31.831 31.823 -0.029 0.000 1.160 214 V HN -0.064 nan 8.190 nan 0.000 0.565 215 K N 1.645 122.016 120.400 -0.050 0.000 2.489 215 K HA 0.460 4.781 4.320 0.000 0.000 0.278 215 K C 1.434 178.019 176.600 -0.024 0.000 1.000 215 K CA 1.239 57.502 56.287 -0.040 0.000 1.012 215 K CB 0.571 33.048 32.500 -0.038 0.000 0.903 215 K HN 0.806 nan 8.250 nan 0.000 0.485 216 G N 2.726 111.514 108.800 -0.021 0.000 3.206 216 G HA2 -0.334 3.627 3.960 0.000 0.000 0.217 216 G HA3 -0.334 3.627 3.960 0.000 0.000 0.217 216 G C 0.045 174.939 174.900 -0.009 0.000 1.350 216 G CA -0.180 44.912 45.100 -0.014 0.000 0.836 216 G HN 0.612 nan 8.290 nan 0.000 0.548 217 R N 1.350 121.848 120.500 -0.004 0.000 2.547 217 R HA 0.258 4.598 4.340 0.000 0.000 0.269 217 R C 0.394 176.697 176.300 0.005 0.000 0.968 217 R CA 0.794 56.897 56.100 0.004 0.000 1.101 217 R CB 0.100 30.409 30.300 0.014 0.000 0.898 217 R HN 0.465 nan 8.270 nan 0.000 0.416 218 R N 2.666 123.168 120.500 0.002 0.000 2.480 218 R HA 0.413 4.753 4.340 0.000 0.000 0.306 218 R C -0.624 175.676 176.300 -0.000 0.000 0.958 218 R CA -0.885 55.212 56.100 -0.004 0.000 0.861 218 R CB 1.565 31.855 30.300 -0.015 0.000 1.171 218 R HN 0.348 nan 8.270 nan 0.000 0.445 219 I N 2.519 123.089 120.570 0.000 0.000 2.382 219 I HA 0.490 4.660 4.170 0.000 0.000 0.286 219 I C 0.597 176.706 176.117 -0.012 0.000 1.002 219 I CA 0.157 61.457 61.300 0.000 0.000 1.135 219 I CB 0.930 38.937 38.000 0.010 0.000 1.288 219 I HN 0.903 nan 8.210 nan 0.000 0.448 220 G N 6.510 115.301 108.800 -0.014 0.000 2.515 220 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 220 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 220 G C -0.666 174.218 174.900 -0.026 0.000 1.274 220 G CA -0.999 44.089 45.100 -0.020 0.000 0.874 220 G HN 0.483 nan 8.290 nan 0.000 0.631 221 K N 0.000 120.384 120.400 -0.026 0.000 2.780 221 K HA 0.000 4.320 4.320 0.000 0.000 0.191 221 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 221 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543