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 3dpj_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAXVQAQTRD QIVAAADELF YRQGFAQTSF VDISAAVGIS RGNFYYHFKT DATA SEQUENCE KDEILAEVIR LRLARTAQXL ADWQGTGDSP RARIASFIDL XIXNRAKITR DATA SEQUENCE YGCPVGSLCT ELSKLDHAAQ GQANGLFTLF RDWLQRQFAE AGCTTEAPAL DATA SEQUENCE AXHLLARSQG AATLAQSFHD EGFLRSEVAD XHRWLDNTLP XTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.548 175.510 0.064 0.000 1.280 -1 N CA 0.000 53.090 53.050 0.067 0.000 0.885 -1 N CB 0.000 38.533 38.487 0.076 0.000 1.341 3 Q N 1.629 121.488 119.800 0.098 0.000 2.291 3 Q HA 0.008 4.347 4.340 -0.002 0.000 0.206 3 Q C 1.917 178.001 176.000 0.138 0.000 0.976 3 Q CA 2.478 58.391 55.803 0.183 0.000 0.875 3 Q CB -0.513 28.335 28.738 0.184 0.000 0.927 3 Q HN 0.864 nan 8.270 nan 0.000 0.450 4 A N 1.338 124.191 122.820 0.056 0.000 1.908 4 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 4 A C 1.886 179.472 177.584 0.003 0.000 1.181 4 A CA 1.709 53.756 52.037 0.017 0.000 0.627 4 A CB -0.401 18.602 19.000 0.005 0.000 0.818 4 A HN 0.569 nan 8.150 nan 0.000 0.445 5 Q N -1.187 118.617 119.800 0.006 0.000 2.280 5 Q HA 0.078 4.417 4.340 -0.002 0.000 0.201 5 Q C 1.258 177.235 176.000 -0.038 0.000 0.890 5 Q CA 0.682 56.475 55.803 -0.015 0.000 0.947 5 Q CB 0.287 29.021 28.738 -0.006 0.000 1.081 5 Q HN 0.625 nan 8.270 nan 0.000 0.502 6 T N 0.175 114.703 114.554 -0.043 0.000 2.976 6 T HA -0.045 4.304 4.350 -0.002 0.000 0.257 6 T C 1.649 176.071 174.700 -0.463 0.000 1.051 6 T CA 0.426 62.434 62.100 -0.153 0.000 1.141 6 T CB 0.084 68.948 68.868 -0.006 0.000 0.881 6 T HN 0.284 nan 8.240 nan 0.000 0.461 7 R N 1.707 121.923 120.500 -0.475 0.000 2.080 7 R HA -0.175 4.164 4.340 -0.002 0.000 0.236 7 R C 1.613 177.841 176.300 -0.119 0.000 1.137 7 R CA 2.262 58.131 56.100 -0.386 0.000 0.943 7 R CB -0.511 29.719 30.300 -0.116 0.000 0.846 7 R HN 0.225 nan 8.270 nan 0.000 0.431 8 D N 0.649 121.004 120.400 -0.075 0.000 2.158 8 D HA -0.220 4.419 4.640 -0.002 0.000 0.197 8 D C 2.047 178.313 176.300 -0.057 0.000 0.995 8 D CA 1.463 55.438 54.000 -0.041 0.000 0.846 8 D CB -0.417 40.360 40.800 -0.038 0.000 0.941 8 D HN 0.511 nan 8.370 nan 0.000 0.456 9 Q N -0.424 119.328 119.800 -0.080 0.000 2.124 9 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 9 Q C 2.206 178.170 176.000 -0.059 0.000 0.977 9 Q CA 0.758 56.520 55.803 -0.067 0.000 0.850 9 Q CB -0.016 28.683 28.738 -0.065 0.000 0.901 9 Q HN 0.301 nan 8.270 nan 0.000 0.429 10 I N -0.829 119.707 120.570 -0.057 0.000 2.333 10 I HA -0.197 3.972 4.170 -0.002 0.000 0.246 10 I C 2.075 178.125 176.117 -0.111 0.000 1.106 10 I CA 0.756 62.048 61.300 -0.015 0.000 1.411 10 I CB -0.295 37.732 38.000 0.045 0.000 1.082 10 I HN -0.030 nan 8.210 nan 0.000 0.420 11 V N 0.809 120.668 119.914 -0.093 0.000 2.295 11 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 11 V C 2.693 178.683 176.094 -0.175 0.000 1.049 11 V CA 1.877 64.069 62.300 -0.180 0.000 1.024 11 V CB -1.295 30.483 31.823 -0.074 0.000 0.648 11 V HN 0.476 nan 8.190 nan 0.000 0.447 12 A N 0.306 123.057 122.820 -0.114 0.000 1.841 12 A HA -0.210 4.109 4.320 -0.002 0.000 0.216 12 A C 2.494 180.002 177.584 -0.127 0.000 1.199 12 A CA 2.616 54.591 52.037 -0.103 0.000 0.621 12 A CB -1.195 17.762 19.000 -0.072 0.000 0.835 12 A HN 0.601 nan 8.150 nan 0.000 0.445 13 A N -0.212 122.537 122.820 -0.119 0.000 1.881 13 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 13 A C 2.581 180.040 177.584 -0.207 0.000 1.215 13 A CA 3.179 55.139 52.037 -0.128 0.000 0.648 13 A CB -1.357 17.586 19.000 -0.094 0.000 0.832 13 A HN 1.352 nan 8.150 nan 0.000 0.455 14 A N -0.321 122.307 122.820 -0.319 0.000 1.908 14 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 14 A C 1.845 179.066 177.584 -0.606 0.000 1.181 14 A CA 2.352 54.026 52.037 -0.606 0.000 0.627 14 A CB -0.827 17.662 19.000 -0.851 0.000 0.818 14 A HN 0.615 nan 8.150 nan 0.000 0.445 15 D N -0.362 119.815 120.400 -0.372 0.000 2.149 15 D HA -0.233 4.406 4.640 -0.002 0.000 0.194 15 D C 1.830 178.088 176.300 -0.071 0.000 1.001 15 D CA 1.948 55.836 54.000 -0.187 0.000 0.849 15 D CB -0.202 40.521 40.800 -0.129 0.000 0.939 15 D HN 0.532 nan 8.370 nan 0.000 0.449 16 E N -0.588 119.560 120.200 -0.088 0.000 2.072 16 E HA -0.042 4.307 4.350 -0.002 0.000 0.190 16 E C 2.339 178.910 176.600 -0.048 0.000 0.982 16 E CA 0.803 57.181 56.400 -0.036 0.000 0.803 16 E CB -0.273 29.390 29.700 -0.062 0.000 0.755 16 E HN 0.387 nan 8.360 nan 0.000 0.453 17 L N -0.394 120.779 121.223 -0.083 0.000 2.027 17 L HA -0.102 4.237 4.340 -0.002 0.000 0.206 17 L C 2.213 179.149 176.870 0.110 0.000 1.074 17 L CA 0.648 55.462 54.840 -0.044 0.000 0.745 17 L CB -0.530 41.489 42.059 -0.066 0.000 0.898 17 L HN 0.174 nan 8.230 nan 0.000 0.433 18 F N -0.239 119.682 119.950 -0.047 0.000 2.111 18 F HA -0.335 4.191 4.527 -0.002 0.000 0.300 18 F C 2.628 178.458 175.800 0.050 0.000 1.088 18 F CA 1.497 59.502 58.000 0.009 0.000 1.243 18 F CB -1.222 37.806 39.000 0.047 0.000 0.996 18 F HN 0.120 nan 8.300 nan 0.000 0.483 19 Y N 0.979 121.328 120.300 0.081 0.000 2.220 19 Y HA -0.076 4.473 4.550 -0.001 0.000 0.291 19 Y C 2.437 178.242 175.900 -0.159 0.000 1.129 19 Y CA 1.424 59.506 58.100 -0.029 0.000 1.161 19 Y CB -0.506 37.918 38.460 -0.060 0.000 0.997 19 Y HN -0.061 nan 8.280 nan 0.000 0.522 20 R N -0.374 119.851 120.500 -0.460 0.000 2.090 20 R HA -0.077 4.262 4.340 -0.002 0.000 0.228 20 R C 2.021 178.139 176.300 -0.303 0.000 1.110 20 R CA 1.680 57.271 56.100 -0.848 0.000 0.973 20 R CB -0.158 29.676 30.300 -0.776 0.000 0.869 20 R HN 0.476 nan 8.270 nan 0.000 0.440 21 Q N -0.937 118.795 119.800 -0.113 0.000 2.402 21 Q HA 0.203 4.542 4.340 -0.002 0.000 0.231 21 Q C 0.175 176.179 176.000 0.006 0.000 0.888 21 Q CA 0.331 56.120 55.803 -0.024 0.000 0.938 21 Q CB 1.555 30.286 28.738 -0.012 0.000 1.086 21 Q HN 0.358 nan 8.270 nan 0.000 0.543 22 G N 0.310 109.125 108.800 0.024 0.000 2.576 22 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.686 22 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.686 22 G C -0.504 174.347 174.900 -0.081 0.000 1.242 22 G CA -0.405 44.699 45.100 0.007 0.000 0.819 22 G HN 0.144 nan 8.290 nan 0.000 0.655 23 F N 1.966 121.705 119.950 -0.352 0.000 2.098 23 F HA 0.287 4.814 4.527 -0.001 0.000 0.294 23 F C 2.656 178.155 175.800 -0.501 0.000 1.107 23 F CA 2.838 60.356 58.000 -0.803 0.000 1.234 23 F CB -0.500 38.027 39.000 -0.789 0.000 1.002 23 F HN 0.939 nan 8.300 nan 0.000 0.472 24 A N 0.338 122.936 122.820 -0.369 0.000 1.883 24 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 24 A C 2.188 179.601 177.584 -0.285 0.000 1.186 24 A CA 1.837 53.667 52.037 -0.344 0.000 0.624 24 A CB -0.966 17.999 19.000 -0.057 0.000 0.822 24 A HN 0.569 nan 8.150 nan 0.000 0.444 25 Q N -0.079 119.617 119.800 -0.174 0.000 2.170 25 Q HA -0.070 4.269 4.340 -0.002 0.000 0.203 25 Q C 0.252 176.199 176.000 -0.088 0.000 0.976 25 Q CA 1.131 56.877 55.803 -0.095 0.000 0.858 25 Q CB -0.665 28.044 28.738 -0.048 0.000 0.907 25 Q HN 0.568 nan 8.270 nan 0.000 0.433 26 T N 2.045 116.536 114.554 -0.105 0.000 2.769 26 T HA 0.172 4.521 4.350 -0.002 0.000 0.293 26 T C 0.337 175.008 174.700 -0.048 0.000 0.931 26 T CA -0.223 61.876 62.100 -0.002 0.000 1.139 26 T CB 0.619 69.639 68.868 0.252 0.000 0.881 26 T HN 0.207 nan 8.240 nan 0.000 0.532 27 S N 2.634 118.315 115.700 -0.032 0.000 2.690 27 S HA 0.513 4.981 4.470 -0.002 0.000 0.291 27 S C 0.932 175.513 174.600 -0.031 0.000 1.138 27 S CA -0.889 57.318 58.200 0.011 0.000 1.013 27 S CB 0.599 63.826 63.200 0.046 0.000 1.053 27 S HN 0.400 nan 8.310 nan 0.000 0.539 28 F N 0.829 120.730 119.950 -0.080 0.000 2.120 28 F HA -0.115 4.411 4.527 -0.002 0.000 0.300 28 F C 2.550 178.133 175.800 -0.361 0.000 1.095 28 F CA 1.446 59.314 58.000 -0.219 0.000 1.249 28 F CB -0.857 38.049 39.000 -0.157 0.000 0.995 28 F HN 0.402 nan 8.300 nan 0.000 0.480 29 V N -0.306 119.594 119.914 -0.024 0.000 2.594 29 V HA -0.262 3.857 4.120 -0.002 0.000 0.253 29 V C 1.879 177.907 176.094 -0.110 0.000 1.069 29 V CA 1.871 64.118 62.300 -0.089 0.000 1.082 29 V CB -0.557 31.248 31.823 -0.030 0.000 0.680 29 V HN 0.246 nan 8.190 nan 0.000 0.469 30 D N 0.096 120.441 120.400 -0.091 0.000 2.144 30 D HA -0.086 4.553 4.640 -0.002 0.000 0.199 30 D C 2.007 178.231 176.300 -0.127 0.000 0.984 30 D CA 1.364 55.311 54.000 -0.089 0.000 0.834 30 D CB -0.042 40.719 40.800 -0.065 0.000 0.955 30 D HN 0.426 nan 8.370 nan 0.000 0.465 31 I N 0.481 120.939 120.570 -0.188 0.000 2.400 31 I HA -0.161 4.008 4.170 -0.002 0.000 0.248 31 I C 2.431 178.430 176.117 -0.196 0.000 1.109 31 I CA 0.797 61.986 61.300 -0.185 0.000 1.425 31 I CB -0.325 37.580 38.000 -0.159 0.000 1.094 31 I HN -0.043 nan 8.210 nan 0.000 0.425 32 S N 1.863 117.321 115.700 -0.404 0.000 2.383 32 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 32 S C 2.266 176.782 174.600 -0.140 0.000 1.026 32 S CA 0.869 58.872 58.200 -0.328 0.000 0.981 32 S CB -0.590 62.319 63.200 -0.484 0.000 0.818 32 S HN 0.382 nan 8.310 nan 0.000 0.472 33 A N 1.912 124.654 122.820 -0.130 0.000 1.972 33 A HA 0.310 4.629 4.320 -0.002 0.000 0.219 33 A C 2.464 180.013 177.584 -0.057 0.000 1.169 33 A CA 1.689 53.681 52.037 -0.075 0.000 0.635 33 A CB -1.292 17.668 19.000 -0.067 0.000 0.810 33 A HN 0.883 nan 8.150 nan 0.000 0.446 34 A N -0.921 121.858 122.820 -0.068 0.000 2.016 34 A HA 0.185 4.504 4.320 -0.002 0.000 0.217 34 A C 1.951 179.513 177.584 -0.037 0.000 1.162 34 A CA 1.477 53.481 52.037 -0.054 0.000 0.662 34 A CB -0.344 18.614 19.000 -0.071 0.000 0.812 34 A HN 0.402 nan 8.150 nan 0.000 0.450 35 V N -1.014 118.884 119.914 -0.026 0.000 3.354 35 V HA 0.246 4.365 4.120 -0.002 0.000 0.258 35 V C 1.727 177.825 176.094 0.007 0.000 1.159 35 V CA 0.693 62.993 62.300 0.001 0.000 1.125 35 V CB -0.943 30.905 31.823 0.042 0.000 0.774 35 V HN 0.964 nan 8.190 nan 0.000 0.464 36 G N 2.044 110.841 108.800 -0.005 0.000 2.273 36 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.280 36 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.280 36 G C 0.048 174.961 174.900 0.022 0.000 1.047 36 G CA 0.797 45.897 45.100 0.000 0.000 0.869 36 G HN 0.780 nan 8.290 nan 0.000 0.502 37 I N -2.489 118.105 120.570 0.040 0.000 2.750 37 I HA 0.801 4.970 4.170 -0.002 0.000 0.308 37 I C 0.746 176.914 176.117 0.085 0.000 1.016 37 I CA -0.706 60.639 61.300 0.075 0.000 1.098 37 I CB 1.789 39.860 38.000 0.119 0.000 1.279 37 I HN 0.254 nan 8.210 nan 0.000 0.454 38 S N 2.472 118.232 115.700 0.100 0.000 2.553 38 S HA -0.078 4.391 4.470 -0.002 0.000 0.293 38 S C 1.020 175.715 174.600 0.158 0.000 1.296 38 S CA 0.206 58.472 58.200 0.111 0.000 1.046 38 S CB 0.351 63.619 63.200 0.112 0.000 0.810 38 S HN 0.961 nan 8.310 nan 0.000 0.505 39 R N 1.590 122.180 120.500 0.150 0.000 2.293 39 R HA 0.047 4.386 4.340 -0.002 0.000 0.219 39 R C 1.697 178.207 176.300 0.351 0.000 1.091 39 R CA 1.446 57.686 56.100 0.233 0.000 1.004 39 R CB -1.083 29.338 30.300 0.202 0.000 0.865 39 R HN 0.675 nan 8.270 nan 0.000 0.469 40 G N 0.497 109.445 108.800 0.247 0.000 2.496 40 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.214 40 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.214 40 G C 1.269 176.341 174.900 0.285 0.000 1.234 40 G CA 0.561 45.799 45.100 0.230 0.000 0.807 40 G HN 0.420 nan 8.290 nan 0.000 0.543 41 N N -0.246 118.614 118.700 0.267 0.000 2.149 41 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 41 N C 2.039 177.814 175.510 0.441 0.000 1.019 41 N CA 1.082 54.329 53.050 0.328 0.000 0.857 41 N CB -0.194 38.469 38.487 0.293 0.000 0.997 41 N HN 0.284 nan 8.380 nan 0.000 0.426 42 F N 0.863 120.956 119.950 0.238 0.000 2.091 42 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 42 F C 1.780 177.692 175.800 0.187 0.000 1.103 42 F CA 1.588 59.691 58.000 0.171 0.000 1.228 42 F CB -0.385 38.626 39.000 0.018 0.000 0.984 42 F HN 0.083 nan 8.300 nan 0.000 0.477 43 Y N -1.704 118.824 120.300 0.380 0.000 2.509 43 Y HA -0.181 4.368 4.550 -0.002 0.000 0.293 43 Y C 2.050 178.040 175.900 0.150 0.000 1.133 43 Y CA 1.157 59.411 58.100 0.256 0.000 1.283 43 Y CB -0.901 37.709 38.460 0.250 0.000 1.001 43 Y HN 0.250 nan 8.280 nan 0.000 0.555 44 Y N 0.144 120.511 120.300 0.112 0.000 2.145 44 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 44 Y C 1.971 177.703 175.900 -0.280 0.000 1.145 44 Y CA 1.949 59.989 58.100 -0.099 0.000 1.148 44 Y CB -0.765 37.578 38.460 -0.194 0.000 0.981 44 Y HN 0.215 nan 8.280 nan 0.000 0.507 45 H N -1.922 116.894 119.070 -0.425 0.000 2.317 45 H HA 0.134 4.689 4.556 -0.002 0.000 0.304 45 H C -0.374 174.354 175.328 -1.001 0.000 1.067 45 H CA 1.510 57.039 56.048 -0.866 0.000 1.352 45 H CB -0.089 29.159 29.762 -0.858 0.000 1.398 45 H HN 0.108 nan 8.280 nan 0.000 0.510 46 F N -1.007 118.820 119.950 -0.205 0.000 2.576 46 F HA 0.385 4.911 4.527 -0.002 0.000 0.313 46 F C 0.556 176.377 175.800 0.035 0.000 1.078 46 F CA -0.916 56.977 58.000 -0.178 0.000 0.921 46 F CB 2.282 41.053 39.000 -0.383 0.000 1.232 46 F HN -0.223 nan 8.300 nan 0.000 0.459 47 K N -0.578 120.077 120.400 0.424 0.000 2.511 47 K HA 0.197 4.516 4.320 -0.002 0.000 0.209 47 K C -0.003 176.929 176.600 0.554 0.000 1.301 47 K CA 0.308 56.902 56.287 0.512 0.000 0.967 47 K CB 1.218 33.925 32.500 0.345 0.000 1.109 47 K HN 0.728 nan 8.250 nan 0.000 0.561 48 T N -2.081 112.788 114.554 0.525 0.000 2.907 48 T HA 0.357 4.706 4.350 -0.002 0.000 0.290 48 T C 0.613 175.600 174.700 0.480 0.000 1.066 48 T CA -0.977 61.474 62.100 0.584 0.000 1.012 48 T CB 2.019 71.099 68.868 0.354 0.000 1.184 48 T HN -0.314 nan 8.240 nan 0.000 0.522 49 K N 0.369 121.023 120.400 0.424 0.000 2.097 49 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 49 K C 1.397 178.178 176.600 0.301 0.000 1.050 49 K CA 1.377 57.753 56.287 0.148 0.000 0.938 49 K CB -0.400 32.154 32.500 0.090 0.000 0.718 49 K HN 0.600 nan 8.250 nan 0.000 0.442 50 D N 1.043 121.657 120.400 0.357 0.000 2.117 50 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 50 D C 1.814 178.243 176.300 0.214 0.000 0.987 50 D CA 1.025 55.231 54.000 0.343 0.000 0.829 50 D CB -0.058 40.921 40.800 0.298 0.000 0.961 50 D HN 0.335 nan 8.370 nan 0.000 0.460 51 E N 0.241 120.555 120.200 0.191 0.000 2.058 51 E HA -0.164 4.184 4.350 -0.002 0.000 0.194 51 E C 2.297 178.893 176.600 -0.007 0.000 0.997 51 E CA 0.752 57.251 56.400 0.166 0.000 0.801 51 E CB -0.177 29.701 29.700 0.297 0.000 0.746 51 E HN 0.345 nan 8.360 nan 0.000 0.450 52 I N 0.737 121.170 120.570 -0.229 0.000 2.226 52 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 52 I C 2.472 178.491 176.117 -0.164 0.000 1.100 52 I CA 0.530 61.474 61.300 -0.595 0.000 1.374 52 I CB -0.185 37.438 38.000 -0.629 0.000 1.057 52 I HN 0.102 nan 8.210 nan 0.000 0.413 53 L N 1.272 122.589 121.223 0.156 0.000 2.093 53 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 53 L C 2.574 179.471 176.870 0.045 0.000 1.085 53 L CA 1.946 56.927 54.840 0.235 0.000 0.755 53 L CB -0.784 41.339 42.059 0.107 0.000 0.904 53 L HN 0.187 nan 8.230 nan 0.000 0.435 54 A N -0.855 121.985 122.820 0.033 0.000 1.883 54 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 54 A C 2.221 179.809 177.584 0.006 0.000 1.186 54 A CA 1.893 53.944 52.037 0.023 0.000 0.624 54 A CB -0.559 18.475 19.000 0.056 0.000 0.822 54 A HN 0.512 nan 8.150 nan 0.000 0.444 55 E N -0.411 119.786 120.200 -0.005 0.000 2.216 55 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 55 E C 2.134 178.705 176.600 -0.048 0.000 0.988 55 E CA 0.838 57.233 56.400 -0.007 0.000 0.834 55 E CB -0.298 29.434 29.700 0.052 0.000 0.772 55 E HN 0.364 nan 8.360 nan 0.000 0.479 56 V N 1.318 121.187 119.914 -0.074 0.000 2.594 56 V HA -0.217 3.902 4.120 -0.002 0.000 0.253 56 V C 2.209 178.277 176.094 -0.043 0.000 1.069 56 V CA 1.253 63.511 62.300 -0.070 0.000 1.082 56 V CB -0.378 31.424 31.823 -0.035 0.000 0.680 56 V HN 0.212 nan 8.190 nan 0.000 0.469 57 I N -0.856 119.692 120.570 -0.036 0.000 2.584 57 I HA -0.094 4.075 4.170 -0.002 0.000 0.255 57 I C 2.612 178.692 176.117 -0.062 0.000 1.145 57 I CA 0.982 62.249 61.300 -0.055 0.000 1.462 57 I CB -0.289 37.674 38.000 -0.061 0.000 1.102 57 I HN 0.156 nan 8.210 nan 0.000 0.433 58 R N 0.252 120.724 120.500 -0.048 0.000 2.090 58 R HA -0.095 4.244 4.340 -0.002 0.000 0.228 58 R C 2.258 178.522 176.300 -0.060 0.000 1.110 58 R CA 0.956 57.028 56.100 -0.047 0.000 0.973 58 R CB -0.351 29.933 30.300 -0.027 0.000 0.869 58 R HN 0.203 nan 8.270 nan 0.000 0.440 59 L N 1.362 122.549 121.223 -0.060 0.000 2.083 59 L HA -0.152 4.187 4.340 -0.002 0.000 0.209 59 L C 2.059 178.875 176.870 -0.091 0.000 1.083 59 L CA 1.729 56.527 54.840 -0.070 0.000 0.752 59 L CB -0.173 41.844 42.059 -0.070 0.000 0.899 59 L HN -0.011 nan 8.230 nan 0.000 0.433 60 R N -0.783 119.659 120.500 -0.096 0.000 2.073 60 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 60 R C 2.278 178.490 176.300 -0.147 0.000 1.120 60 R CA 1.494 57.522 56.100 -0.121 0.000 0.967 60 R CB -0.538 29.692 30.300 -0.117 0.000 0.862 60 R HN 0.376 nan 8.270 nan 0.000 0.436 61 L N 0.324 121.469 121.223 -0.130 0.000 2.191 61 L HA -0.148 4.191 4.340 -0.002 0.000 0.212 61 L C 2.505 179.285 176.870 -0.150 0.000 1.103 61 L CA 0.979 55.733 54.840 -0.143 0.000 0.769 61 L CB -0.408 41.588 42.059 -0.104 0.000 0.908 61 L HN 0.258 nan 8.230 nan 0.000 0.438 62 A N -0.136 122.609 122.820 -0.126 0.000 1.850 62 A HA -0.082 4.237 4.320 -0.002 0.000 0.212 62 A C 2.324 179.821 177.584 -0.144 0.000 1.208 62 A CA 0.557 52.523 52.037 -0.118 0.000 0.609 62 A CB -0.337 18.611 19.000 -0.086 0.000 0.860 62 A HN 0.190 nan 8.150 nan 0.000 0.448 63 R N -0.297 120.120 120.500 -0.139 0.000 2.117 63 R HA -0.131 4.208 4.340 -0.002 0.000 0.243 63 R C 2.157 178.325 176.300 -0.220 0.000 1.143 63 R CA 1.895 57.904 56.100 -0.151 0.000 0.968 63 R CB -1.174 29.048 30.300 -0.129 0.000 0.863 63 R HN 0.555 nan 8.270 nan 0.000 0.444 64 T N 1.080 115.476 114.554 -0.263 0.000 2.639 64 T HA -0.092 4.257 4.350 -0.002 0.000 0.261 64 T C 1.948 176.360 174.700 -0.481 0.000 1.053 64 T CA 1.603 63.463 62.100 -0.400 0.000 1.158 64 T CB -0.298 68.314 68.868 -0.427 0.000 0.863 64 T HN 0.405 nan 8.240 nan 0.000 0.413 65 A N 0.868 123.465 122.820 -0.371 0.000 2.019 65 A HA -0.022 4.297 4.320 -0.002 0.000 0.219 65 A C 1.554 178.961 177.584 -0.295 0.000 1.164 65 A CA 1.078 52.914 52.037 -0.335 0.000 0.644 65 A CB -0.473 18.403 19.000 -0.206 0.000 0.805 65 A HN 0.486 nan 8.150 nan 0.000 0.449 69 A N 0.327 123.014 122.820 -0.222 0.000 1.872 69 A HA -0.113 4.206 4.320 -0.002 0.000 0.214 69 A C 1.610 179.253 177.584 0.097 0.000 1.187 69 A CA 1.917 53.958 52.037 0.006 0.000 0.614 69 A CB -0.303 18.681 19.000 -0.026 0.000 0.826 69 A HN 0.356 nan 8.150 nan 0.000 0.442 70 D N -0.936 119.494 120.400 0.051 0.000 2.311 70 D HA -0.145 4.494 4.640 -0.002 0.000 0.212 70 D C 0.690 177.243 176.300 0.421 0.000 0.972 70 D CA 0.722 54.836 54.000 0.190 0.000 0.887 70 D CB -0.282 40.620 40.800 0.171 0.000 0.915 70 D HN 0.703 nan 8.370 nan 0.000 0.497 71 W N 0.570 121.932 121.300 0.104 0.000 3.438 71 W HA 0.220 4.879 4.660 -0.002 0.000 0.322 71 W C 1.867 178.625 176.519 0.398 0.000 1.261 71 W CA -0.317 57.164 57.345 0.227 0.000 1.788 71 W CB -0.485 29.061 29.460 0.143 0.000 1.065 71 W HN 0.028 nan 8.180 nan 0.000 0.715 72 Q N -1.409 118.672 119.800 0.468 0.000 2.427 72 Q HA 0.190 4.529 4.340 -0.002 0.000 0.249 72 Q C 2.138 178.256 176.000 0.196 0.000 0.783 72 Q CA 1.349 57.353 55.803 0.335 0.000 0.978 72 Q CB -0.126 28.818 28.738 0.343 0.000 1.273 72 Q HN 0.036 nan 8.270 nan 0.000 0.524 73 G N -0.411 108.496 108.800 0.177 0.000 2.394 73 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.214 73 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.214 73 G C 1.151 176.116 174.900 0.109 0.000 1.176 73 G CA 1.398 46.569 45.100 0.118 0.000 0.786 73 G HN 0.385 nan 8.290 nan 0.000 0.533 74 T N 0.690 115.325 114.554 0.135 0.000 3.118 74 T HA 0.286 4.635 4.350 -0.002 0.000 0.260 74 T C 1.198 175.959 174.700 0.101 0.000 1.139 74 T CA 0.425 62.589 62.100 0.108 0.000 1.085 74 T CB 0.271 69.208 68.868 0.115 0.000 0.934 74 T HN 0.360 nan 8.240 nan 0.000 0.518 75 G N 1.498 110.378 108.800 0.133 0.000 2.437 75 G HA2 0.497 4.456 3.960 -0.002 0.000 0.319 75 G HA3 0.497 4.456 3.960 -0.002 0.000 0.319 75 G C -0.233 174.709 174.900 0.069 0.000 1.158 75 G CA -0.672 44.494 45.100 0.110 0.000 0.899 75 G HN 0.401 nan 8.290 nan 0.000 0.502 76 D N -2.453 117.970 120.400 0.039 0.000 2.412 76 D HA 0.122 4.761 4.640 -0.002 0.000 0.326 76 D C 0.078 176.378 176.300 0.000 0.000 1.209 76 D CA -0.009 54.003 54.000 0.019 0.000 0.876 76 D CB 0.656 41.466 40.800 0.016 0.000 1.344 76 D HN 0.329 nan 8.370 nan 0.000 0.503 77 S N 0.598 116.295 115.700 -0.005 0.000 2.614 77 S HA 0.384 4.853 4.470 -0.002 0.000 0.288 77 S C -2.326 172.246 174.600 -0.047 0.000 1.137 77 S CA -1.112 57.072 58.200 -0.027 0.000 0.992 77 S CB 2.368 65.552 63.200 -0.027 0.000 1.026 77 S HN -0.255 nan 8.310 nan 0.000 0.486 78 P HA -0.225 nan 4.420 nan 0.000 0.218 78 P C 1.676 178.893 177.300 -0.137 0.000 1.154 78 P CA 1.224 64.239 63.100 -0.141 0.000 0.872 78 P CB 0.146 31.760 31.700 -0.144 0.000 0.790 79 R N -0.120 120.318 120.500 -0.103 0.000 2.097 79 R HA -0.192 4.147 4.340 -0.002 0.000 0.236 79 R C 2.142 178.418 176.300 -0.040 0.000 1.135 79 R CA 2.207 58.258 56.100 -0.082 0.000 0.934 79 R CB -1.161 29.103 30.300 -0.059 0.000 0.846 79 R HN 0.053 nan 8.270 nan 0.000 0.431 80 A N 1.045 123.849 122.820 -0.027 0.000 1.958 80 A HA -0.214 4.105 4.320 -0.002 0.000 0.221 80 A C 2.174 179.778 177.584 0.033 0.000 1.178 80 A CA 1.911 53.945 52.037 -0.005 0.000 0.642 80 A CB -0.497 18.503 19.000 0.001 0.000 0.816 80 A HN 0.478 nan 8.150 nan 0.000 0.453 81 R N -1.076 119.452 120.500 0.048 0.000 2.246 81 R HA 0.263 4.602 4.340 -0.002 0.000 0.199 81 R C 1.714 178.182 176.300 0.280 0.000 0.984 81 R CA 0.732 56.941 56.100 0.182 0.000 1.015 81 R CB -0.146 30.206 30.300 0.086 0.000 0.930 81 R HN 0.586 nan 8.270 nan 0.000 0.475 82 I N 0.490 121.115 120.570 0.093 0.000 2.333 82 I HA -0.105 4.064 4.170 -0.002 0.000 0.246 82 I C 2.559 178.800 176.117 0.207 0.000 1.106 82 I CA 0.737 62.126 61.300 0.147 0.000 1.411 82 I CB -0.473 37.462 38.000 -0.108 0.000 1.082 82 I HN 0.079 nan 8.210 nan 0.000 0.420 83 A N 0.933 123.837 122.820 0.140 0.000 1.915 83 A HA -0.317 4.002 4.320 -0.002 0.000 0.220 83 A C 2.491 180.098 177.584 0.037 0.000 1.198 83 A CA 2.699 54.848 52.037 0.186 0.000 0.647 83 A CB -1.082 17.957 19.000 0.064 0.000 0.825 83 A HN 0.411 nan 8.150 nan 0.000 0.456 84 S N -1.614 113.989 115.700 -0.161 0.000 2.380 84 S HA -0.227 4.242 4.470 -0.002 0.000 0.229 84 S C 1.614 175.722 174.600 -0.819 0.000 1.043 84 S CA 1.813 59.591 58.200 -0.704 0.000 1.038 84 S CB -0.521 62.004 63.200 -1.124 0.000 0.872 84 S HN 0.685 nan 8.310 nan 0.000 0.456 85 F N 1.511 121.235 119.950 -0.376 0.000 2.325 85 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 85 F C 1.655 177.410 175.800 -0.075 0.000 1.090 85 F CA 0.857 58.827 58.000 -0.050 0.000 1.392 85 F CB -0.112 39.075 39.000 0.312 0.000 1.053 85 F HN 0.144 nan 8.300 nan 0.000 0.521 86 I N -0.264 120.228 120.570 -0.129 0.000 2.584 86 I HA -0.138 4.031 4.170 -0.002 0.000 0.255 86 I C 1.227 177.165 176.117 -0.299 0.000 1.145 86 I CA 0.792 61.911 61.300 -0.302 0.000 1.462 86 I CB -0.478 37.245 38.000 -0.462 0.000 1.102 86 I HN -0.031 nan 8.210 nan 0.000 0.433 87 D N 0.840 121.126 120.400 -0.190 0.000 2.347 87 D HA 0.062 4.701 4.640 -0.002 0.000 0.213 87 D C 0.982 177.201 176.300 -0.136 0.000 0.985 87 D CA 0.177 54.113 54.000 -0.107 0.000 0.879 87 D CB 0.033 40.818 40.800 -0.025 0.000 0.919 87 D HN 0.052 nan 8.370 nan 0.000 0.526 93 R N 0.815 121.331 120.500 0.026 0.000 2.113 93 R HA -0.076 4.263 4.340 -0.002 0.000 0.244 93 R C 1.742 178.062 176.300 0.032 0.000 1.142 93 R CA 1.919 58.032 56.100 0.021 0.000 0.953 93 R CB -0.551 29.754 30.300 0.008 0.000 0.860 93 R HN 0.046 nan 8.270 nan 0.000 0.438 94 A N 1.660 124.499 122.820 0.031 0.000 1.841 94 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 94 A C 2.217 179.810 177.584 0.015 0.000 1.199 94 A CA 1.955 54.003 52.037 0.018 0.000 0.621 94 A CB -0.550 18.463 19.000 0.021 0.000 0.835 94 A HN 0.433 nan 8.150 nan 0.000 0.445 95 K N -0.784 119.664 120.400 0.080 0.000 2.097 95 K HA -0.038 4.281 4.320 -0.002 0.000 0.206 95 K C 1.823 178.520 176.600 0.162 0.000 1.049 95 K CA 1.472 57.854 56.287 0.158 0.000 0.933 95 K CB -0.331 32.352 32.500 0.305 0.000 0.717 95 K HN 0.556 nan 8.250 nan 0.000 0.442 96 I N 0.565 121.226 120.570 0.151 0.000 2.315 96 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 96 I C 1.938 178.106 176.117 0.086 0.000 1.117 96 I CA 1.152 62.539 61.300 0.145 0.000 1.404 96 I CB -0.252 37.802 38.000 0.091 0.000 1.071 96 I HN 0.153 nan 8.210 nan 0.000 0.419 97 T N -0.007 114.574 114.554 0.046 0.000 2.881 97 T HA -0.184 4.165 4.350 -0.002 0.000 0.270 97 T C 1.937 176.647 174.700 0.016 0.000 1.068 97 T CA 1.308 63.436 62.100 0.047 0.000 1.131 97 T CB -0.147 68.749 68.868 0.046 0.000 0.871 97 T HN 0.235 nan 8.240 nan 0.000 0.479 98 R N -0.081 120.333 120.500 -0.143 0.000 2.103 98 R HA 0.139 4.478 4.340 -0.002 0.000 0.212 98 R C 1.139 177.204 176.300 -0.392 0.000 1.107 98 R CA 1.047 56.924 56.100 -0.371 0.000 1.025 98 R CB -0.308 29.535 30.300 -0.761 0.000 0.929 98 R HN 0.384 nan 8.270 nan 0.000 0.456 99 Y N -0.702 119.556 120.300 -0.069 0.000 2.442 99 Y HA 0.531 5.080 4.550 -0.002 0.000 0.250 99 Y C 0.914 176.826 175.900 0.020 0.000 1.113 99 Y CA 0.079 58.080 58.100 -0.166 0.000 1.273 99 Y CB 0.674 38.750 38.460 -0.640 0.000 1.138 99 Y HN 0.328 nan 8.280 nan 0.000 0.522 100 G N -0.058 108.879 108.800 0.227 0.000 2.631 100 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.504 100 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.504 100 G C -0.685 174.405 174.900 0.317 0.000 1.306 100 G CA -1.191 44.049 45.100 0.234 0.000 0.897 100 G HN 0.370 nan 8.290 nan 0.000 0.520 101 C N 2.796 122.208 119.300 0.187 0.000 2.634 101 C HA 0.476 4.935 4.460 -0.002 0.000 0.418 101 C C 0.584 175.621 174.990 0.079 0.000 1.373 101 C CA -0.278 58.803 59.018 0.105 0.000 1.756 101 C CB 0.273 28.046 27.740 0.055 0.000 2.589 101 C HN 0.665 nan 8.230 nan 0.000 0.602 102 P HA -0.102 nan 4.420 nan 0.000 0.220 102 P C 1.454 178.618 177.300 -0.225 0.000 1.148 102 P CA 1.513 64.327 63.100 -0.477 0.000 0.803 102 P CB 0.056 31.280 31.700 -0.794 0.000 0.782 103 V N 0.263 120.063 119.914 -0.190 0.000 2.426 103 V HA 0.010 4.129 4.120 -0.002 0.000 0.242 103 V C 2.877 178.741 176.094 -0.383 0.000 1.036 103 V CA 2.200 64.312 62.300 -0.313 0.000 1.044 103 V CB -1.706 29.908 31.823 -0.348 0.000 0.688 103 V HN 0.125 nan 8.190 nan 0.000 0.462 104 G N 0.495 109.206 108.800 -0.149 0.000 2.422 104 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.218 104 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.218 104 G C 1.867 176.810 174.900 0.070 0.000 1.140 104 G CA 1.294 46.451 45.100 0.094 0.000 0.775 104 G HN 0.607 nan 8.290 nan 0.000 0.545 105 S N 0.726 116.464 115.700 0.064 0.000 2.356 105 S HA -0.098 4.371 4.470 -0.002 0.000 0.223 105 S C 2.287 176.912 174.600 0.042 0.000 1.032 105 S CA 1.333 59.586 58.200 0.089 0.000 1.005 105 S CB -0.505 62.798 63.200 0.171 0.000 0.867 105 S HN 0.211 nan 8.310 nan 0.000 0.449 106 L N 1.725 122.946 121.223 -0.003 0.000 2.017 106 L HA 0.008 4.347 4.340 -0.002 0.000 0.208 106 L C 2.568 179.390 176.870 -0.080 0.000 1.073 106 L CA 1.337 56.141 54.840 -0.060 0.000 0.745 106 L CB -1.277 40.721 42.059 -0.101 0.000 0.894 106 L HN 0.499 nan 8.230 nan 0.000 0.432 107 C N -0.444 118.814 119.300 -0.070 0.000 2.413 107 C HA -0.189 4.270 4.460 -0.002 0.000 0.276 107 C C 2.841 177.852 174.990 0.035 0.000 1.236 107 C CA 1.562 60.572 59.018 -0.013 0.000 1.735 107 C CB -1.433 26.339 27.740 0.054 0.000 2.031 107 C HN 0.782 nan 8.230 nan 0.000 0.474 108 T N -0.853 113.735 114.554 0.057 0.000 2.821 108 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 108 T C 1.610 176.326 174.700 0.027 0.000 1.046 108 T CA 1.634 63.766 62.100 0.054 0.000 1.139 108 T CB -0.457 68.449 68.868 0.064 0.000 0.871 108 T HN 0.725 nan 8.240 nan 0.000 0.454 109 E N 1.047 121.253 120.200 0.010 0.000 2.051 109 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 109 E C 2.185 178.773 176.600 -0.021 0.000 0.991 109 E CA 1.031 57.431 56.400 -0.000 0.000 0.799 109 E CB -0.262 29.435 29.700 -0.005 0.000 0.748 109 E HN 0.547 nan 8.360 nan 0.000 0.449 110 L N 0.401 121.580 121.223 -0.074 0.000 2.093 110 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 110 L C 2.807 179.684 176.870 0.013 0.000 1.085 110 L CA 1.040 55.830 54.840 -0.084 0.000 0.755 110 L CB -0.571 41.395 42.059 -0.155 0.000 0.904 110 L HN 0.199 nan 8.230 nan 0.000 0.435 111 S N 0.583 116.293 115.700 0.017 0.000 2.348 111 S HA -0.248 4.221 4.470 -0.002 0.000 0.221 111 S C 2.091 176.713 174.600 0.036 0.000 1.033 111 S CA 1.751 59.971 58.200 0.034 0.000 1.010 111 S CB -0.058 63.167 63.200 0.041 0.000 0.891 111 S HN 0.203 nan 8.310 nan 0.000 0.442 112 K N 1.031 121.451 120.400 0.034 0.000 2.103 112 K HA 0.108 4.427 4.320 -0.002 0.000 0.207 112 K C 1.841 178.468 176.600 0.045 0.000 1.048 112 K CA 1.375 57.683 56.287 0.035 0.000 0.930 112 K CB -0.669 31.849 32.500 0.031 0.000 0.716 112 K HN 0.506 nan 8.250 nan 0.000 0.444 113 L N 0.526 121.783 121.223 0.058 0.000 2.622 113 L HA -0.042 4.297 4.340 -0.002 0.000 0.233 113 L C -0.063 176.860 176.870 0.089 0.000 1.156 113 L CA 0.266 55.160 54.840 0.090 0.000 0.866 113 L CB -0.388 41.751 42.059 0.135 0.000 0.980 113 L HN 0.262 nan 8.230 nan 0.000 0.448 114 D N 0.018 120.456 120.400 0.064 0.000 2.702 114 D HA -0.270 4.369 4.640 -0.002 0.000 0.233 114 D C 0.511 176.840 176.300 0.048 0.000 1.164 114 D CA 0.812 54.840 54.000 0.046 0.000 0.638 114 D CB -0.941 39.875 40.800 0.027 0.000 1.041 114 D HN 0.373 nan 8.370 nan 0.000 0.422 115 H N -0.504 118.550 119.070 -0.028 0.000 2.615 115 H HA 0.391 4.946 4.556 -0.002 0.000 0.363 115 H C 1.204 176.497 175.328 -0.057 0.000 1.148 115 H CA 0.649 56.666 56.048 -0.051 0.000 1.401 115 H CB 1.212 30.900 29.762 -0.124 0.000 1.461 115 H HN 0.072 nan 8.280 nan 0.000 0.588 116 A N 3.519 126.152 122.820 -0.312 0.000 2.014 116 A HA 0.015 4.334 4.320 -0.002 0.000 0.218 116 A C 2.035 179.655 177.584 0.061 0.000 1.163 116 A CA 1.097 53.068 52.037 -0.109 0.000 0.652 116 A CB -0.425 18.463 19.000 -0.187 0.000 0.808 116 A HN 0.701 nan 8.150 nan 0.000 0.449 117 A N -0.893 122.093 122.820 0.277 0.000 2.259 117 A HA 0.107 4.426 4.320 -0.002 0.000 0.208 117 A C 1.714 179.305 177.584 0.011 0.000 1.201 117 A CA 0.690 52.782 52.037 0.093 0.000 0.824 117 A CB -0.426 18.566 19.000 -0.013 0.000 0.838 117 A HN 0.643 nan 8.150 nan 0.000 0.485 118 Q N -0.269 119.554 119.800 0.038 0.000 1.967 118 Q HA -0.235 4.104 4.340 -0.002 0.000 0.210 118 Q C 2.164 178.171 176.000 0.013 0.000 1.005 118 Q CA 1.978 57.789 55.803 0.013 0.000 0.862 118 Q CB -0.515 28.241 28.738 0.031 0.000 0.939 118 Q HN 0.662 nan 8.270 nan 0.000 0.417 119 G N 0.085 108.898 108.800 0.022 0.000 2.479 119 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.220 119 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.220 119 G C 1.177 176.087 174.900 0.018 0.000 1.115 119 G CA 0.850 45.967 45.100 0.028 0.000 0.757 119 G HN 0.371 nan 8.290 nan 0.000 0.560 120 Q N 0.089 119.889 119.800 0.000 0.000 2.020 120 Q HA 0.048 4.387 4.340 -0.002 0.000 0.198 120 Q C 2.872 178.851 176.000 -0.035 0.000 0.974 120 Q CA 1.248 57.042 55.803 -0.015 0.000 0.829 120 Q CB -0.316 28.410 28.738 -0.019 0.000 0.894 120 Q HN 0.360 nan 8.270 nan 0.000 0.433 121 A N 0.922 123.707 122.820 -0.059 0.000 1.986 121 A HA -0.247 4.072 4.320 -0.002 0.000 0.220 121 A C 1.675 179.209 177.584 -0.083 0.000 1.171 121 A CA 1.926 53.906 52.037 -0.096 0.000 0.640 121 A CB -0.856 18.068 19.000 -0.126 0.000 0.811 121 A HN 0.587 nan 8.150 nan 0.000 0.451 122 N N -0.809 117.887 118.700 -0.006 0.000 2.396 122 N HA -0.004 4.735 4.740 -0.002 0.000 0.180 122 N C 1.676 177.249 175.510 0.107 0.000 1.028 122 N CA 0.718 53.825 53.050 0.094 0.000 0.893 122 N CB -0.197 38.364 38.487 0.124 0.000 0.967 122 N HN 0.455 nan 8.380 nan 0.000 0.440 123 G N 0.410 109.233 108.800 0.038 0.000 2.448 123 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 123 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 123 G C 1.387 176.288 174.900 0.002 0.000 1.127 123 G CA 0.322 45.437 45.100 0.026 0.000 0.766 123 G HN 0.197 nan 8.290 nan 0.000 0.552 124 L N -0.629 120.568 121.223 -0.042 0.000 1.989 124 L HA -0.063 4.276 4.340 -0.002 0.000 0.211 124 L C 2.653 179.567 176.870 0.073 0.000 1.071 124 L CA 1.014 55.803 54.840 -0.086 0.000 0.749 124 L CB -0.445 41.517 42.059 -0.161 0.000 0.890 124 L HN 0.100 nan 8.230 nan 0.000 0.431 125 F N 0.508 120.551 119.950 0.154 0.000 2.120 125 F HA -0.298 4.228 4.527 -0.001 0.000 0.300 125 F C 2.970 178.878 175.800 0.179 0.000 1.095 125 F CA 1.875 60.012 58.000 0.227 0.000 1.249 125 F CB -1.436 37.647 39.000 0.138 0.000 0.995 125 F HN 0.280 nan 8.300 nan 0.000 0.480 126 T N -1.507 113.215 114.554 0.280 0.000 2.746 126 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 126 T C 2.215 176.988 174.700 0.122 0.000 1.039 126 T CA 1.287 63.490 62.100 0.172 0.000 1.142 126 T CB -0.909 68.025 68.868 0.110 0.000 0.866 126 T HN 0.302 nan 8.240 nan 0.000 0.444 127 L N -0.793 120.445 121.223 0.025 0.000 2.081 127 L HA -0.055 4.284 4.340 -0.002 0.000 0.212 127 L C 2.623 179.441 176.870 -0.087 0.000 1.080 127 L CA 1.586 56.364 54.840 -0.102 0.000 0.754 127 L CB -0.685 41.190 42.059 -0.306 0.000 0.893 127 L HN 0.206 nan 8.230 nan 0.000 0.433 128 F N -0.443 119.572 119.950 0.107 0.000 2.098 128 F HA -0.107 4.418 4.527 -0.002 0.000 0.294 128 F C 2.801 178.685 175.800 0.140 0.000 1.107 128 F CA 1.165 59.245 58.000 0.133 0.000 1.234 128 F CB -0.632 38.500 39.000 0.220 0.000 1.002 128 F HN -0.077 nan 8.300 nan 0.000 0.472 129 R N 0.787 121.477 120.500 0.317 0.000 2.113 129 R HA -0.216 4.123 4.340 -0.002 0.000 0.231 129 R C 1.869 178.291 176.300 0.203 0.000 1.129 129 R CA 2.492 58.711 56.100 0.198 0.000 0.915 129 R CB -0.768 29.620 30.300 0.147 0.000 0.837 129 R HN 0.124 nan 8.270 nan 0.000 0.430 130 D N -0.697 119.813 120.400 0.182 0.000 2.158 130 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 130 D C 1.390 177.812 176.300 0.203 0.000 0.995 130 D CA 1.266 55.361 54.000 0.158 0.000 0.846 130 D CB -0.394 40.480 40.800 0.124 0.000 0.941 130 D HN 0.411 nan 8.370 nan 0.000 0.456 131 W N 0.614 121.950 121.300 0.061 0.000 2.380 131 W HA -0.129 4.530 4.660 -0.001 0.000 0.317 131 W C 1.934 178.512 176.519 0.097 0.000 1.196 131 W CA 0.624 58.010 57.345 0.068 0.000 1.307 131 W CB -0.451 29.045 29.460 0.061 0.000 1.157 131 W HN -0.114 nan 8.180 nan 0.000 0.483 132 L N 1.065 122.534 121.223 0.409 0.000 2.089 132 L HA -0.299 4.040 4.340 -0.002 0.000 0.213 132 L C 2.539 179.566 176.870 0.261 0.000 1.079 132 L CA 2.242 57.236 54.840 0.256 0.000 0.758 132 L CB -1.806 40.401 42.059 0.246 0.000 0.891 132 L HN 0.297 nan 8.230 nan 0.000 0.433 133 Q N -0.484 119.449 119.800 0.222 0.000 2.030 133 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 133 Q C 2.335 178.400 176.000 0.108 0.000 0.986 133 Q CA 1.705 57.620 55.803 0.186 0.000 0.843 133 Q CB -0.169 28.639 28.738 0.116 0.000 0.904 133 Q HN 0.357 nan 8.270 nan 0.000 0.420 134 R N -0.072 120.427 120.500 -0.002 0.000 2.189 134 R HA -0.090 4.249 4.340 -0.002 0.000 0.218 134 R C 1.607 177.811 176.300 -0.159 0.000 1.074 134 R CA 1.061 57.114 56.100 -0.077 0.000 0.991 134 R CB -0.039 30.195 30.300 -0.110 0.000 0.883 134 R HN 0.368 nan 8.270 nan 0.000 0.457 135 Q N -0.277 119.366 119.800 -0.263 0.000 2.123 135 Q HA -0.050 4.289 4.340 -0.002 0.000 0.199 135 Q C 1.965 177.844 176.000 -0.202 0.000 0.966 135 Q CA 1.034 56.640 55.803 -0.329 0.000 0.845 135 Q CB -0.382 28.053 28.738 -0.506 0.000 0.907 135 Q HN 0.275 nan 8.270 nan 0.000 0.439 136 F N 1.263 121.167 119.950 -0.077 0.000 2.134 136 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 136 F C 2.415 178.186 175.800 -0.049 0.000 1.097 136 F CA 1.113 59.090 58.000 -0.040 0.000 1.264 136 F CB -0.653 38.346 39.000 -0.002 0.000 1.001 136 F HN 0.061 nan 8.300 nan 0.000 0.479 137 A N -0.096 122.803 122.820 0.132 0.000 1.845 137 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 137 A C 2.091 179.682 177.584 0.011 0.000 1.195 137 A CA 1.740 53.811 52.037 0.056 0.000 0.616 137 A CB -0.935 18.082 19.000 0.028 0.000 0.832 137 A HN 0.406 nan 8.150 nan 0.000 0.443 138 E N -0.425 119.758 120.200 -0.028 0.000 2.273 138 E HA -0.138 4.211 4.350 -0.002 0.000 0.198 138 E C 1.872 178.446 176.600 -0.042 0.000 1.002 138 E CA 0.757 57.129 56.400 -0.048 0.000 0.828 138 E CB -0.225 29.424 29.700 -0.086 0.000 0.747 138 E HN 0.625 nan 8.360 nan 0.000 0.491 139 A N -0.056 122.743 122.820 -0.035 0.000 2.218 139 A HA 0.262 4.581 4.320 -0.002 0.000 0.209 139 A C 1.596 179.178 177.584 -0.003 0.000 1.168 139 A CA 0.794 52.812 52.037 -0.032 0.000 0.804 139 A CB 0.147 19.113 19.000 -0.057 0.000 0.834 139 A HN 0.300 nan 8.150 nan 0.000 0.482 140 G N -2.589 106.218 108.800 0.011 0.000 2.135 140 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.183 140 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.183 140 G C 0.071 174.986 174.900 0.025 0.000 1.004 140 G CA -0.075 45.031 45.100 0.010 0.000 0.677 140 G HN 0.652 nan 8.290 nan 0.000 0.512 141 C N 1.653 120.988 119.300 0.059 0.000 2.667 141 C HA 0.464 4.923 4.460 -0.002 0.000 0.261 141 C C 2.157 177.177 174.990 0.049 0.000 1.590 141 C CA 0.363 59.416 59.018 0.058 0.000 1.668 141 C CB -1.114 26.697 27.740 0.120 0.000 2.962 141 C HN 0.567 nan 8.230 nan 0.000 0.525 142 T N 0.751 115.322 114.554 0.029 0.000 2.595 142 T HA -0.177 4.172 4.350 -0.002 0.000 0.264 142 T C 2.059 176.763 174.700 0.006 0.000 1.058 142 T CA 2.314 64.427 62.100 0.020 0.000 1.166 142 T CB -0.275 68.599 68.868 0.009 0.000 0.863 142 T HN 0.581 nan 8.240 nan 0.000 0.415 143 T N 1.817 116.369 114.554 -0.004 0.000 2.649 143 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 143 T C 1.665 176.351 174.700 -0.024 0.000 1.036 143 T CA 1.271 63.363 62.100 -0.013 0.000 1.157 143 T CB -0.239 68.619 68.868 -0.017 0.000 0.861 143 T HN 0.344 nan 8.240 nan 0.000 0.445 144 E N 0.084 120.260 120.200 -0.039 0.000 2.463 144 E HA 0.329 4.678 4.350 -0.002 0.000 0.193 144 E C 2.122 178.660 176.600 -0.103 0.000 1.041 144 E CA 0.157 56.514 56.400 -0.073 0.000 0.879 144 E CB 0.045 29.686 29.700 -0.098 0.000 0.997 144 E HN 0.467 nan 8.360 nan 0.000 0.478 145 A N 2.348 125.139 122.820 -0.049 0.000 1.873 145 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 145 A C -0.309 177.261 177.584 -0.022 0.000 1.193 145 A CA 1.324 53.354 52.037 -0.013 0.000 0.629 145 A CB -1.451 17.595 19.000 0.077 0.000 0.826 145 A HN 0.140 nan 8.150 nan 0.000 0.447 146 P HA -0.081 nan 4.420 nan 0.000 0.219 146 P C 1.512 178.799 177.300 -0.021 0.000 1.146 146 P CA 1.767 64.870 63.100 0.004 0.000 0.808 146 P CB -0.060 31.645 31.700 0.007 0.000 0.779 147 A N -1.094 121.693 122.820 -0.056 0.000 1.970 147 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 147 A C 2.083 179.626 177.584 -0.068 0.000 1.170 147 A CA 0.986 52.990 52.037 -0.055 0.000 0.645 147 A CB -1.316 17.648 19.000 -0.061 0.000 0.816 147 A HN 0.116 nan 8.150 nan 0.000 0.447 148 L N -0.623 120.483 121.223 -0.194 0.000 2.209 148 L HA 0.106 4.445 4.340 -0.002 0.000 0.207 148 L C 1.929 178.731 176.870 -0.113 0.000 1.094 148 L CA 0.221 54.890 54.840 -0.285 0.000 0.790 148 L CB -0.671 40.742 42.059 -1.076 0.000 0.932 148 L HN 0.391 nan 8.230 nan 0.000 0.447 152 L N 0.851 121.974 121.223 -0.167 0.000 2.017 152 L HA 0.020 4.359 4.340 -0.002 0.000 0.208 152 L C 2.010 178.835 176.870 -0.075 0.000 1.073 152 L CA 1.902 56.631 54.840 -0.185 0.000 0.745 152 L CB -0.920 41.252 42.059 0.188 0.000 0.894 152 L HN 0.445 nan 8.230 nan 0.000 0.432 153 L N 0.020 121.194 121.223 -0.083 0.000 2.013 153 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 153 L C 2.581 179.403 176.870 -0.080 0.000 1.073 153 L CA 2.254 57.077 54.840 -0.029 0.000 0.753 153 L CB -1.274 40.725 42.059 -0.099 0.000 0.890 153 L HN 0.360 nan 8.230 nan 0.000 0.432 154 A N -0.879 121.825 122.820 -0.194 0.000 1.883 154 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 154 A C 2.300 179.738 177.584 -0.244 0.000 1.186 154 A CA 1.775 53.672 52.037 -0.233 0.000 0.624 154 A CB -0.564 18.276 19.000 -0.266 0.000 0.822 154 A HN 0.418 nan 8.150 nan 0.000 0.444 155 R N 0.502 120.781 120.500 -0.369 0.000 2.139 155 R HA -0.137 4.202 4.340 -0.002 0.000 0.243 155 R C 2.586 178.776 176.300 -0.184 0.000 1.145 155 R CA 1.752 57.645 56.100 -0.344 0.000 0.976 155 R CB -1.287 28.721 30.300 -0.486 0.000 0.866 155 R HN 0.785 nan 8.270 nan 0.000 0.449 156 S N 0.338 115.983 115.700 -0.091 0.000 2.387 156 S HA -0.092 4.377 4.470 -0.002 0.000 0.226 156 S C 1.781 176.348 174.600 -0.056 0.000 1.026 156 S CA 0.547 58.697 58.200 -0.083 0.000 0.972 156 S CB 0.024 63.181 63.200 -0.071 0.000 0.814 156 S HN 0.168 nan 8.310 nan 0.000 0.477 157 Q N 1.163 120.949 119.800 -0.025 0.000 2.187 157 Q HA 0.139 4.478 4.340 -0.002 0.000 0.199 157 Q C 2.378 178.387 176.000 0.015 0.000 0.957 157 Q CA 1.365 57.179 55.803 0.019 0.000 0.857 157 Q CB -1.176 27.577 28.738 0.025 0.000 0.929 157 Q HN 0.691 nan 8.270 nan 0.000 0.453 158 G N 1.140 109.929 108.800 -0.019 0.000 2.433 158 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 158 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 158 G C 1.583 176.533 174.900 0.082 0.000 1.186 158 G CA 1.435 46.547 45.100 0.021 0.000 0.779 158 G HN 0.447 nan 8.290 nan 0.000 0.543 159 A N 1.281 124.105 122.820 0.007 0.000 1.873 159 A HA 0.108 4.426 4.320 -0.002 0.000 0.218 159 A C 2.852 180.479 177.584 0.073 0.000 1.193 159 A CA 2.846 54.873 52.037 -0.017 0.000 0.629 159 A CB -1.013 17.881 19.000 -0.177 0.000 0.826 159 A HN 0.940 nan 8.150 nan 0.000 0.447 160 A N -1.389 121.452 122.820 0.035 0.000 1.902 160 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 160 A C 2.319 179.960 177.584 0.095 0.000 1.181 160 A CA 2.322 54.394 52.037 0.059 0.000 0.623 160 A CB -1.308 17.717 19.000 0.042 0.000 0.818 160 A HN 0.457 nan 8.150 nan 0.000 0.443 161 T N 0.458 115.069 114.554 0.094 0.000 2.684 161 T HA -0.095 4.254 4.350 -0.002 0.000 0.267 161 T C 1.816 176.575 174.700 0.099 0.000 1.036 161 T CA 1.437 63.587 62.100 0.083 0.000 1.148 161 T CB -0.327 68.582 68.868 0.069 0.000 0.863 161 T HN 0.325 nan 8.240 nan 0.000 0.436 162 L N 0.517 121.851 121.223 0.185 0.000 2.109 162 L HA -0.007 4.332 4.340 -0.002 0.000 0.207 162 L C 3.013 180.078 176.870 0.325 0.000 1.086 162 L CA 1.164 56.170 54.840 0.276 0.000 0.760 162 L CB -0.738 41.473 42.059 0.252 0.000 0.910 162 L HN 0.272 nan 8.230 nan 0.000 0.437 163 A N -0.608 122.403 122.820 0.318 0.000 1.969 163 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 163 A C 2.235 179.902 177.584 0.138 0.000 1.169 163 A CA 1.598 53.793 52.037 0.263 0.000 0.635 163 A CB -0.387 18.739 19.000 0.210 0.000 0.810 163 A HN 0.505 nan 8.150 nan 0.000 0.445 164 Q N -0.868 118.979 119.800 0.080 0.000 2.062 164 Q HA -0.095 4.244 4.340 -0.002 0.000 0.196 164 Q C 2.258 178.128 176.000 -0.216 0.000 0.967 164 Q CA 1.554 57.359 55.803 0.003 0.000 0.832 164 Q CB -0.212 28.546 28.738 0.033 0.000 0.899 164 Q HN 0.545 nan 8.270 nan 0.000 0.442 165 S N -0.819 114.752 115.700 -0.215 0.000 2.402 165 S HA -0.044 4.425 4.470 -0.002 0.000 0.229 165 S C 1.156 175.357 174.600 -0.664 0.000 1.021 165 S CA 0.801 58.743 58.200 -0.430 0.000 0.974 165 S CB -0.100 62.866 63.200 -0.390 0.000 0.800 165 S HN 0.462 nan 8.310 nan 0.000 0.484 166 F N 0.424 120.173 119.950 -0.336 0.000 2.721 166 F HA 0.353 4.878 4.527 -0.002 0.000 0.301 166 F C 0.329 176.020 175.800 -0.182 0.000 1.096 166 F CA -0.118 57.733 58.000 -0.249 0.000 1.308 166 F CB -0.227 38.672 39.000 -0.167 0.000 1.086 166 F HN 0.229 nan 8.300 nan 0.000 0.587 167 H N 0.148 119.292 119.070 0.123 0.000 2.680 167 H HA -0.200 4.355 4.556 -0.001 0.000 0.328 167 H C -0.868 174.512 175.328 0.086 0.000 1.139 167 H CA 0.381 56.468 56.048 0.065 0.000 1.124 167 H CB -1.159 28.614 29.762 0.017 0.000 1.584 167 H HN 0.088 nan 8.280 nan 0.000 0.410 168 D N 0.513 121.023 120.400 0.183 0.000 2.346 168 D HA 0.149 4.788 4.640 -0.002 0.000 0.255 168 D C 0.703 177.087 176.300 0.140 0.000 1.276 168 D CA -0.474 53.618 54.000 0.153 0.000 0.941 168 D CB 0.657 41.545 40.800 0.146 0.000 1.199 168 D HN 0.513 nan 8.370 nan 0.000 0.537 169 E N 1.062 121.319 120.200 0.094 0.000 2.338 169 E HA -0.030 4.319 4.350 -0.002 0.000 0.197 169 E C 1.845 178.476 176.600 0.052 0.000 1.007 169 E CA 0.710 57.147 56.400 0.062 0.000 0.849 169 E CB 0.371 30.094 29.700 0.039 0.000 0.774 169 E HN 0.578 nan 8.360 nan 0.000 0.506 170 G N 0.646 109.489 108.800 0.071 0.000 2.394 170 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.215 170 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.215 170 G C 1.279 176.229 174.900 0.083 0.000 1.165 170 G CA 0.140 45.276 45.100 0.061 0.000 0.784 170 G HN 0.238 nan 8.290 nan 0.000 0.535 171 F N 0.765 120.694 119.950 -0.034 0.000 2.186 171 F HA 0.094 4.620 4.527 -0.002 0.000 0.299 171 F C 2.238 178.017 175.800 -0.035 0.000 1.090 171 F CA 0.608 58.578 58.000 -0.050 0.000 1.307 171 F CB -0.245 38.708 39.000 -0.078 0.000 1.019 171 F HN 0.085 nan 8.300 nan 0.000 0.489 172 L N 0.880 122.072 121.223 -0.052 0.000 2.042 172 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 172 L C 2.539 179.305 176.870 -0.174 0.000 1.076 172 L CA 1.748 56.503 54.840 -0.142 0.000 0.749 172 L CB -0.863 41.179 42.059 -0.029 0.000 0.893 172 L HN 0.056 nan 8.230 nan 0.000 0.432 173 R N -1.031 119.409 120.500 -0.099 0.000 2.081 173 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 173 R C 2.483 178.716 176.300 -0.113 0.000 1.131 173 R CA 1.557 57.608 56.100 -0.080 0.000 0.960 173 R CB -0.460 29.821 30.300 -0.031 0.000 0.856 173 R HN 0.623 nan 8.270 nan 0.000 0.436 174 S N 0.510 116.117 115.700 -0.155 0.000 2.402 174 S HA -0.098 4.371 4.470 -0.002 0.000 0.229 174 S C 1.709 176.174 174.600 -0.225 0.000 1.021 174 S CA 0.829 58.939 58.200 -0.151 0.000 0.974 174 S CB 0.055 63.189 63.200 -0.110 0.000 0.800 174 S HN 0.213 nan 8.310 nan 0.000 0.484 175 E N 0.918 120.881 120.200 -0.395 0.000 2.046 175 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 175 E C 2.360 178.819 176.600 -0.235 0.000 0.982 175 E CA 1.068 57.237 56.400 -0.385 0.000 0.800 175 E CB -0.708 28.657 29.700 -0.558 0.000 0.756 175 E HN 0.437 nan 8.360 nan 0.000 0.449 176 V N 1.815 121.600 119.914 -0.216 0.000 2.255 176 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 176 V C 2.495 178.507 176.094 -0.137 0.000 1.051 176 V CA 2.006 64.184 62.300 -0.202 0.000 1.018 176 V CB -0.894 30.827 31.823 -0.171 0.000 0.641 176 V HN 0.269 nan 8.190 nan 0.000 0.445 177 A N -0.239 122.561 122.820 -0.034 0.000 1.917 177 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 177 A C 1.404 179.028 177.584 0.066 0.000 1.182 177 A CA 1.938 54.015 52.037 0.066 0.000 0.633 177 A CB -0.657 18.366 19.000 0.038 0.000 0.819 177 A HN 0.716 nan 8.150 nan 0.000 0.448 181 R N 0.266 120.916 120.500 0.250 0.000 2.090 181 R HA -0.093 4.246 4.340 -0.002 0.000 0.228 181 R C 1.953 178.367 176.300 0.190 0.000 1.110 181 R CA 1.528 57.731 56.100 0.173 0.000 0.973 181 R CB -0.048 30.332 30.300 0.133 0.000 0.869 181 R HN 0.162 nan 8.270 nan 0.000 0.440 182 W N 1.590 122.941 121.300 0.085 0.000 2.315 182 W HA -0.272 4.386 4.660 -0.003 0.000 0.323 182 W C 1.805 178.400 176.519 0.127 0.000 1.233 182 W CA 1.437 58.840 57.345 0.098 0.000 1.267 182 W CB -0.696 28.827 29.460 0.106 0.000 1.160 182 W HN -0.002 nan 8.180 nan 0.000 0.474 183 L N 1.371 122.711 121.223 0.194 0.000 1.944 183 L HA -0.293 4.046 4.340 -0.002 0.000 0.218 183 L C 2.204 179.008 176.870 -0.109 0.000 1.075 183 L CA 2.806 57.634 54.840 -0.020 0.000 0.767 183 L CB -1.435 40.764 42.059 0.233 0.000 0.890 183 L HN -0.059 nan 8.230 nan 0.000 0.434 184 D N -0.533 119.867 120.400 0.001 0.000 2.172 184 D HA -0.230 4.409 4.640 -0.002 0.000 0.196 184 D C 1.945 178.206 176.300 -0.066 0.000 0.999 184 D CA 1.449 55.435 54.000 -0.024 0.000 0.856 184 D CB -0.323 40.482 40.800 0.008 0.000 0.934 184 D HN 0.514 nan 8.370 nan 0.000 0.453 185 N N -0.901 117.748 118.700 -0.086 0.000 2.494 185 N HA -0.039 4.700 4.740 -0.002 0.000 0.182 185 N C 0.879 176.280 175.510 -0.182 0.000 1.076 185 N CA 0.575 53.563 53.050 -0.102 0.000 0.908 185 N CB 0.382 38.836 38.487 -0.057 0.000 0.967 185 N HN 0.109 nan 8.380 nan 0.000 0.449 186 T N 0.395 114.768 114.554 -0.303 0.000 3.034 186 T HA 0.199 4.548 4.350 -0.002 0.000 0.248 186 T C 0.792 175.384 174.700 -0.180 0.000 1.040 186 T CA -0.073 61.819 62.100 -0.347 0.000 1.107 186 T CB 0.513 68.940 68.868 -0.735 0.000 0.932 186 T HN 0.055 nan 8.240 nan 0.000 0.474 187 L N 3.730 124.878 121.223 -0.124 0.000 2.485 187 L HA 0.221 4.560 4.340 -0.002 0.000 0.279 187 L C -1.825 175.017 176.870 -0.046 0.000 1.124 187 L CA -1.512 53.299 54.840 -0.048 0.000 0.888 187 L CB -0.226 41.806 42.059 -0.044 0.000 1.217 187 L HN 0.093 nan 8.230 nan 0.000 0.464 191 T N 0.000 114.543 114.554 -0.018 0.000 3.816 191 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 191 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 191 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658