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 3l5x_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPVL VKPTETLTLT cTVSGFSLST YGMGVGWIRQ PPGKALEWLA DATA SEQUENCE HIWWDDVKRY NPALKSRLTI SKDTSKSQVV LTMTNMDPVD TATYYcARMG DATA SEQUENCE SDYDVWFDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.981 176.094 -0.189 0.000 1.182 2 V CA 0.000 62.085 62.300 -0.358 0.000 1.235 2 V CB 0.000 31.175 31.823 -1.079 0.000 1.184 3 T N 2.669 117.219 114.554 -0.006 0.000 2.903 3 T HA 0.953 5.856 4.350 0.922 0.000 0.299 3 T C -1.363 173.388 174.700 0.086 0.000 1.093 3 T CA -0.775 61.356 62.100 0.053 0.000 1.002 3 T CB 2.140 71.033 68.868 0.041 0.000 1.127 3 T HN 0.406 nan 8.240 nan 0.000 0.488 4 L N 1.281 122.559 121.223 0.092 0.000 2.422 4 L HA 0.736 5.629 4.340 0.922 0.000 0.264 4 L C -0.400 176.498 176.870 0.048 0.000 0.984 4 L CA -0.706 54.167 54.840 0.055 0.000 0.819 4 L CB 2.362 44.445 42.059 0.040 0.000 1.330 4 L HN 0.738 nan 8.230 nan 0.000 0.410 5 K N 2.049 122.463 120.400 0.022 0.000 2.541 5 K HA 0.482 5.355 4.320 0.922 0.000 0.250 5 K C -1.247 175.383 176.600 0.050 0.000 0.950 5 K CA -0.596 55.716 56.287 0.042 0.000 0.805 5 K CB 1.839 34.361 32.500 0.037 0.000 1.166 5 K HN 0.597 nan 8.250 nan 0.000 0.430 6 E N 1.198 121.445 120.200 0.079 0.000 2.343 6 E HA 0.107 5.011 4.350 0.922 0.000 0.269 6 E C -0.041 176.629 176.600 0.116 0.000 1.047 6 E CA -0.185 56.308 56.400 0.155 0.000 0.874 6 E CB 0.962 30.789 29.700 0.211 0.000 1.033 6 E HN 0.592 nan 8.360 nan 0.000 0.409 7 S N 0.987 116.763 115.700 0.126 0.000 2.580 7 S HA 0.284 5.308 4.470 0.922 0.000 0.266 7 S C 0.895 175.515 174.600 0.033 0.000 1.354 7 S CA -0.563 57.673 58.200 0.060 0.000 1.008 7 S CB 0.480 63.705 63.200 0.042 0.000 0.898 7 S HN 0.608 nan 8.310 nan 0.000 0.555 8 G N 0.938 109.742 108.800 0.006 0.000 2.690 8 G HA2 0.403 4.917 3.960 0.922 0.000 0.239 8 G HA3 0.403 4.917 3.960 0.922 0.000 0.239 8 G C -2.449 172.437 174.900 -0.023 0.000 1.233 8 G CA -1.153 43.942 45.100 -0.009 0.000 0.847 8 G HN 0.663 nan 8.290 nan 0.000 0.588 9 P HA 0.253 nan 4.420 nan 0.000 0.269 9 P C -0.215 177.052 177.300 -0.055 0.000 1.209 9 P CA -0.063 63.010 63.100 -0.045 0.000 0.776 9 P CB 1.173 32.839 31.700 -0.056 0.000 0.876 10 V N 0.263 120.139 119.914 -0.063 0.000 2.962 10 V HA 0.587 5.261 4.120 0.922 0.000 0.313 10 V C -0.708 175.360 176.094 -0.044 0.000 1.099 10 V CA -1.280 60.984 62.300 -0.059 0.000 0.971 10 V CB 1.968 33.744 31.823 -0.078 0.000 1.028 10 V HN 0.341 nan 8.190 nan 0.000 0.430 11 L N 3.424 124.639 121.223 -0.013 0.000 2.307 11 L HA 0.853 5.746 4.340 0.922 0.000 0.284 11 L C -0.532 176.357 176.870 0.031 0.000 1.023 11 L CA -0.152 54.712 54.840 0.039 0.000 0.810 11 L CB 1.554 43.673 42.059 0.100 0.000 1.231 11 L HN 0.657 nan 8.230 nan 0.000 0.423 12 V N 4.749 124.686 119.914 0.038 0.000 2.604 12 V HA 0.483 5.157 4.120 0.922 0.000 0.305 12 V C -0.084 176.033 176.094 0.040 0.000 1.043 12 V CA -1.020 61.287 62.300 0.012 0.000 0.888 12 V CB 1.810 33.615 31.823 -0.029 0.000 0.995 12 V HN 0.677 nan 8.190 nan 0.000 0.429 13 K N 4.177 124.591 120.400 0.024 0.000 2.185 13 K HA 0.371 5.245 4.320 0.922 0.000 0.271 13 K C -2.575 174.031 176.600 0.009 0.000 1.013 13 K CA -1.519 54.781 56.287 0.020 0.000 0.943 13 K CB 0.645 33.150 32.500 0.008 0.000 0.998 13 K HN 0.376 nan 8.250 nan 0.000 0.468 14 P HA -0.152 nan 4.420 nan 0.000 0.264 14 P C 0.295 177.591 177.300 -0.006 0.000 1.183 14 P CA 0.963 64.064 63.100 0.003 0.000 0.763 14 P CB 0.481 32.181 31.700 0.000 0.000 0.807 15 T N -1.295 113.253 114.554 -0.010 0.000 7.113 15 T HA -0.223 4.680 4.350 0.922 0.000 0.290 15 T C 0.359 175.045 174.700 -0.023 0.000 2.138 15 T CA 0.915 63.005 62.100 -0.016 0.000 3.555 15 T CB -2.171 66.687 68.868 -0.016 0.000 1.347 15 T HN 0.484 nan 8.240 nan 0.000 0.958 16 E N 1.340 121.526 120.200 -0.023 0.000 2.397 16 E HA 0.483 5.387 4.350 0.922 0.000 0.254 16 E C -0.129 176.444 176.600 -0.045 0.000 1.231 16 E CA 0.001 56.383 56.400 -0.031 0.000 0.954 16 E CB 0.524 30.208 29.700 -0.026 0.000 1.024 16 E HN 0.432 nan 8.360 nan 0.000 0.481 17 T N 1.451 115.971 114.554 -0.056 0.000 2.795 17 T HA 0.325 5.229 4.350 0.922 0.000 0.282 17 T C -0.618 174.022 174.700 -0.099 0.000 0.980 17 T CA -0.610 61.444 62.100 -0.076 0.000 1.012 17 T CB 0.594 69.419 68.868 -0.072 0.000 0.936 17 T HN 0.160 nan 8.240 nan 0.000 0.457 18 L N 3.699 124.840 121.223 -0.137 0.000 2.289 18 L HA 0.599 5.492 4.340 0.922 0.000 0.285 18 L C -0.308 176.434 176.870 -0.214 0.000 1.049 18 L CA 0.273 54.997 54.840 -0.194 0.000 0.804 18 L CB 1.122 43.014 42.059 -0.277 0.000 1.195 18 L HN 0.576 nan 8.230 nan 0.000 0.428 19 T N 6.611 121.044 114.554 -0.201 0.000 2.809 19 T HA 0.592 5.496 4.350 0.922 0.000 0.284 19 T C -0.506 174.057 174.700 -0.228 0.000 0.992 19 T CA -0.292 61.687 62.100 -0.202 0.000 0.957 19 T CB 0.779 69.569 68.868 -0.129 0.000 0.942 19 T HN 0.460 nan 8.240 nan 0.000 0.439 20 L N 2.720 123.749 121.223 -0.323 0.000 2.365 20 L HA 0.626 5.519 4.340 0.922 0.000 0.273 20 L C 0.050 176.840 176.870 -0.135 0.000 1.000 20 L CA -0.813 53.854 54.840 -0.288 0.000 0.819 20 L CB 2.249 43.981 42.059 -0.545 0.000 1.284 20 L HN 0.558 nan 8.230 nan 0.000 0.418 21 T N 0.711 115.310 114.554 0.076 0.000 2.823 21 T HA 0.282 5.185 4.350 0.922 0.000 0.279 21 T C -0.879 174.021 174.700 0.334 0.000 0.998 21 T CA -0.366 61.850 62.100 0.193 0.000 0.994 21 T CB 1.575 70.496 68.868 0.088 0.000 0.960 21 T HN 0.587 nan 8.240 nan 0.000 0.448 22 c N 3.954 122.767 118.600 0.355 0.000 2.298 22 c HA 0.678 5.801 4.570 0.922 0.000 0.323 22 c C 0.239 174.360 174.090 0.051 0.000 1.284 22 c CA -0.247 56.170 56.329 0.147 0.000 1.577 22 c CB -0.747 41.715 42.510 -0.079 0.000 2.249 22 c HN 0.932 nan 8.230 nan 0.000 0.497 23 T N 5.474 120.038 114.554 0.016 0.000 2.767 23 T HA 0.542 5.445 4.350 0.922 0.000 0.284 23 T C -0.292 174.370 174.700 -0.062 0.000 0.973 23 T CA -0.281 61.805 62.100 -0.023 0.000 0.996 23 T CB 1.314 70.176 68.868 -0.010 0.000 0.927 23 T HN 0.579 nan 8.240 nan 0.000 0.456 24 V N 2.426 122.257 119.914 -0.139 0.000 2.715 24 V HA 0.811 5.485 4.120 0.922 0.000 0.310 24 V C 0.006 175.942 176.094 -0.264 0.000 1.054 24 V CA -0.572 61.585 62.300 -0.238 0.000 0.928 24 V CB 2.162 33.671 31.823 -0.523 0.000 1.007 24 V HN 0.895 nan 8.190 nan 0.000 0.437 25 S N 1.346 116.924 115.700 -0.202 0.000 2.588 25 S HA 0.698 5.721 4.470 0.922 0.000 0.275 25 S C 0.519 175.083 174.600 -0.060 0.000 1.130 25 S CA 0.512 58.626 58.200 -0.143 0.000 0.855 25 S CB 1.621 64.782 63.200 -0.065 0.000 1.116 25 S HN 2.004 nan 8.310 nan 0.000 0.472 26 G N 1.331 110.111 108.800 -0.033 0.000 2.176 26 G HA2 -0.162 4.351 3.960 0.922 0.000 0.253 26 G HA3 -0.162 4.351 3.960 0.922 0.000 0.253 26 G C -0.160 174.848 174.900 0.181 0.000 0.979 26 G CA 0.795 45.922 45.100 0.045 0.000 0.641 26 G HN 1.705 nan 8.290 nan 0.000 0.530 27 F N -1.003 118.895 119.950 -0.087 0.000 2.713 27 F HA 0.836 5.916 4.527 0.921 0.000 0.311 27 F C -0.523 175.256 175.800 -0.035 0.000 1.141 27 F CA -1.401 56.560 58.000 -0.066 0.000 0.939 27 F CB 1.098 40.048 39.000 -0.083 0.000 1.325 27 F HN 0.434 nan 8.300 nan 0.000 0.453 28 S N 1.403 117.124 115.700 0.035 0.000 2.489 28 S HA 0.542 5.565 4.470 0.922 0.000 0.291 28 S C 0.293 174.932 174.600 0.065 0.000 1.151 28 S CA -0.784 57.396 58.200 -0.033 0.000 1.082 28 S CB 0.896 64.112 63.200 0.026 0.000 1.019 28 S HN 0.800 nan 8.310 nan 0.000 0.492 29 L N 3.891 125.115 121.223 0.002 0.000 2.650 29 L HA 0.137 5.030 4.340 0.922 0.000 0.235 29 L C 1.366 178.370 176.870 0.223 0.000 1.149 29 L CA 0.224 55.138 54.840 0.124 0.000 0.887 29 L CB -0.190 41.897 42.059 0.046 0.000 1.021 29 L HN 0.572 nan 8.230 nan 0.000 0.441 30 S N -1.682 114.137 115.700 0.198 0.000 2.578 30 S HA 0.100 5.123 4.470 0.922 0.000 0.231 30 S C 0.732 175.486 174.600 0.256 0.000 0.994 30 S CA -0.186 58.177 58.200 0.271 0.000 0.956 30 S CB 0.439 63.749 63.200 0.182 0.000 0.870 30 S HN 0.220 nan 8.310 nan 0.000 0.494 31 T N 2.217 116.859 114.554 0.148 0.000 2.832 31 T HA 0.227 5.130 4.350 0.922 0.000 0.296 31 T C -0.354 174.141 174.700 -0.342 0.000 0.968 31 T CA -0.247 61.852 62.100 -0.002 0.000 1.107 31 T CB 0.191 69.079 68.868 0.034 0.000 0.916 31 T HN 0.351 nan 8.240 nan 0.000 0.517 32 Y N 2.423 122.354 120.300 -0.615 0.000 2.969 32 Y HA 0.181 5.285 4.550 0.923 0.000 0.339 32 Y C 1.400 176.627 175.900 -1.122 0.000 1.272 32 Y CA 1.613 58.979 58.100 -1.222 0.000 1.577 32 Y CB -0.144 37.960 38.460 -0.593 0.000 1.234 32 Y HN 0.959 nan 8.280 nan 0.000 0.590 33 G N 4.659 111.765 108.800 -2.824 0.000 2.205 33 G HA2 -0.263 4.251 3.960 0.922 0.000 0.261 33 G HA3 -0.263 4.251 3.960 0.922 0.000 0.261 33 G C 0.003 174.706 174.900 -0.327 0.000 0.980 33 G CA 0.145 44.398 45.100 -1.411 0.000 0.632 33 G HN 0.553 nan 8.290 nan 0.000 0.533 34 M N 1.067 120.569 119.600 -0.163 0.000 2.211 34 M HA 0.580 5.614 4.480 0.922 0.000 0.356 34 M C 0.743 177.279 176.300 0.393 0.000 1.216 34 M CA 0.234 55.612 55.300 0.130 0.000 1.134 34 M CB 0.637 33.386 32.600 0.249 0.000 1.564 34 M HN 0.633 nan 8.290 nan 0.000 0.463 35 G N 1.635 110.466 108.800 0.052 0.000 2.718 35 G HA2 0.676 5.189 3.960 0.922 0.000 0.295 35 G HA3 0.676 5.189 3.960 0.922 0.000 0.295 35 G C -1.925 172.830 174.900 -0.242 0.000 1.421 35 G CA -0.480 44.470 45.100 -0.250 0.000 0.902 35 G HN 0.533 nan 8.290 nan 0.000 0.501 36 V N 0.075 119.875 119.914 -0.190 0.000 2.760 36 V HA 0.882 5.555 4.120 0.922 0.000 0.309 36 V C 0.544 176.569 176.094 -0.115 0.000 1.077 36 V CA -0.062 62.157 62.300 -0.135 0.000 0.910 36 V CB 1.868 33.654 31.823 -0.061 0.000 1.008 36 V HN 1.208 nan 8.190 nan 0.000 0.424 37 G N 2.078 110.799 108.800 -0.131 0.000 2.600 37 G HA2 0.689 5.203 3.960 0.922 0.000 0.303 37 G HA3 0.689 5.203 3.960 0.922 0.000 0.303 37 G C -2.133 172.525 174.900 -0.403 0.000 1.253 37 G CA -0.636 44.444 45.100 -0.034 0.000 0.974 37 G HN 0.554 nan 8.290 nan 0.000 0.483 38 W N -0.173 121.053 121.300 -0.123 0.000 2.587 38 W HA 0.687 5.898 4.660 0.919 0.000 0.324 38 W C -0.750 175.682 176.519 -0.145 0.000 1.040 38 W CA -0.480 56.796 57.345 -0.116 0.000 1.222 38 W CB 2.153 31.589 29.460 -0.040 0.000 1.381 38 W HN 0.186 nan 8.180 nan 0.000 0.483 39 I N 3.630 124.274 120.570 0.124 0.000 2.569 39 I HA 0.452 5.175 4.170 0.922 0.000 0.290 39 I C -0.176 176.070 176.117 0.216 0.000 1.088 39 I CA -1.085 60.289 61.300 0.124 0.000 1.047 39 I CB 1.747 39.771 38.000 0.039 0.000 1.237 39 I HN 0.406 nan 8.210 nan 0.000 0.421 40 R N 4.300 124.824 120.500 0.041 0.000 2.873 40 R HA 0.830 5.723 4.340 0.922 0.000 0.264 40 R C -1.005 175.275 176.300 -0.033 0.000 1.026 40 R CA -0.921 55.062 56.100 -0.194 0.000 1.002 40 R CB 1.898 31.704 30.300 -0.823 0.000 1.174 40 R HN 0.636 nan 8.270 nan 0.000 0.488 41 Q N 1.572 121.337 119.800 -0.058 0.000 2.483 41 Q HA 0.353 5.247 4.340 0.922 0.000 0.245 41 Q C -2.664 173.336 176.000 0.001 0.000 0.902 41 Q CA -2.052 53.776 55.803 0.041 0.000 0.767 41 Q CB 2.386 31.228 28.738 0.173 0.000 1.341 41 Q HN 0.468 nan 8.270 nan 0.000 0.453 42 P HA 0.105 nan 4.420 nan 0.000 0.268 42 P C -2.583 174.745 177.300 0.047 0.000 1.208 42 P CA -0.875 62.239 63.100 0.024 0.000 0.777 42 P CB -0.020 31.700 31.700 0.033 0.000 0.875 43 P HA 0.036 nan 4.420 nan 0.000 0.263 43 P C 0.940 178.278 177.300 0.062 0.000 1.195 43 P CA 1.259 64.398 63.100 0.066 0.000 0.762 43 P CB -0.119 31.631 31.700 0.084 0.000 0.799 44 G N 1.849 110.683 108.800 0.057 0.000 2.166 44 G HA2 -0.282 4.232 3.960 0.922 0.000 0.260 44 G HA3 -0.282 4.232 3.960 0.922 0.000 0.260 44 G C 0.188 175.114 174.900 0.044 0.000 0.986 44 G CA 0.290 45.420 45.100 0.050 0.000 0.683 44 G HN 0.543 nan 8.290 nan 0.000 0.527 45 K N -0.586 119.841 120.400 0.045 0.000 2.279 45 K HA 0.821 5.695 4.320 0.922 0.000 0.238 45 K C 0.531 177.157 176.600 0.044 0.000 1.084 45 K CA -0.401 55.911 56.287 0.042 0.000 0.885 45 K CB 1.522 34.048 32.500 0.043 0.000 1.319 45 K HN 0.411 nan 8.250 nan 0.000 0.494 46 A N 0.779 123.627 122.820 0.046 0.000 2.272 46 A HA 0.440 5.313 4.320 0.922 0.000 0.275 46 A C -0.201 177.423 177.584 0.067 0.000 1.096 46 A CA -0.532 51.535 52.037 0.051 0.000 0.822 46 A CB -0.001 19.031 19.000 0.053 0.000 1.088 46 A HN 0.552 nan 8.150 nan 0.000 0.495 47 L N 0.555 121.826 121.223 0.081 0.000 2.426 47 L HA 0.327 5.221 4.340 0.922 0.000 0.271 47 L C 0.612 177.566 176.870 0.140 0.000 1.169 47 L CA 0.272 55.184 54.840 0.120 0.000 0.836 47 L CB 0.462 42.604 42.059 0.139 0.000 1.112 47 L HN 0.823 nan 8.230 nan 0.000 0.465 48 E N 2.301 122.588 120.200 0.146 0.000 2.260 48 E HA 0.130 5.033 4.350 0.922 0.000 0.266 48 E C -1.550 175.180 176.600 0.217 0.000 0.887 48 E CA -0.808 55.693 56.400 0.168 0.000 0.777 48 E CB 1.254 31.012 29.700 0.097 0.000 1.205 48 E HN 0.481 nan 8.360 nan 0.000 0.414 49 W N 6.757 128.125 121.300 0.114 0.000 2.253 49 W HA 0.204 5.419 4.660 0.925 0.000 0.322 49 W C -0.519 176.081 176.519 0.136 0.000 1.342 49 W CA -0.069 57.352 57.345 0.126 0.000 1.218 49 W CB 0.575 30.153 29.460 0.196 0.000 1.205 49 W HN 0.666 nan 8.180 nan 0.000 0.551 50 L N 4.509 125.376 121.223 -0.593 0.000 2.347 50 L HA 0.538 5.432 4.340 0.922 0.000 0.196 50 L C 0.890 177.143 176.870 -1.029 0.000 1.072 50 L CA 0.451 54.931 54.840 -0.601 0.000 0.817 50 L CB -0.598 41.359 42.059 -0.169 0.000 1.029 50 L HN 0.577 nan 8.230 nan 0.000 0.478 51 A N -1.097 121.164 122.820 -0.932 0.000 2.569 51 A HA 0.563 5.437 4.320 0.922 0.000 0.292 51 A C -1.624 175.969 177.584 0.015 0.000 1.032 51 A CA -0.650 51.057 52.037 -0.549 0.000 0.669 51 A CB 0.818 19.629 19.000 -0.315 0.000 1.290 51 A HN 0.332 nan 8.150 nan 0.000 0.422 52 H N -0.380 118.739 119.070 0.081 0.000 2.990 52 H HA 0.851 5.960 4.556 0.921 0.000 0.343 52 H C -1.685 173.559 175.328 -0.139 0.000 1.270 52 H CA -0.724 55.346 56.048 0.036 0.000 1.118 52 H CB 1.724 31.546 29.762 0.099 0.000 1.861 52 H HN 0.995 nan 8.280 nan 0.000 0.544 53 I N 0.722 121.258 120.570 -0.057 0.000 2.722 53 I HA 0.353 5.076 4.170 0.922 0.000 0.295 53 I C -1.608 174.406 176.117 -0.171 0.000 1.161 53 I CA -0.694 60.554 61.300 -0.087 0.000 1.032 53 I CB 2.176 40.172 38.000 -0.007 0.000 1.244 53 I HN 0.571 nan 8.210 nan 0.000 0.421 54 W N 4.965 126.294 121.300 0.047 0.000 2.485 54 W HA 0.339 5.554 4.660 0.925 0.000 0.364 54 W C 0.534 177.042 176.519 -0.019 0.000 1.171 54 W CA -0.259 57.102 57.345 0.025 0.000 1.304 54 W CB 0.429 29.761 29.460 -0.213 0.000 1.335 54 W HN 0.685 nan 8.180 nan 0.000 0.643 55 W N 0.878 122.355 121.300 0.295 0.000 2.364 55 W HA -0.208 5.005 4.660 0.922 0.000 0.281 55 W C 0.976 177.581 176.519 0.143 0.000 1.219 55 W CA 1.622 59.071 57.345 0.173 0.000 1.220 55 W CB -0.501 29.042 29.460 0.138 0.000 1.127 55 W HN 0.241 nan 8.180 nan 0.000 0.556 56 D N -0.498 119.385 120.400 -0.861 0.000 2.491 56 D HA -0.003 5.190 4.640 0.922 0.000 0.228 56 D C 0.381 176.516 176.300 -0.276 0.000 1.183 56 D CA 0.269 53.910 54.000 -0.598 0.000 0.827 56 D CB -1.021 39.268 40.800 -0.853 0.000 0.989 56 D HN 0.162 nan 8.370 nan 0.000 0.494 57 D N -0.858 119.466 120.400 -0.127 0.000 3.046 57 D HA -0.157 5.036 4.640 0.922 0.000 0.210 57 D C -0.212 176.081 176.300 -0.013 0.000 1.124 57 D CA 0.452 54.432 54.000 -0.033 0.000 0.986 57 D CB -1.372 39.416 40.800 -0.019 0.000 1.118 57 D HN 0.254 nan 8.370 nan 0.000 0.416 58 V N 0.741 120.644 119.914 -0.019 0.000 2.585 58 V HA 0.050 4.724 4.120 0.922 0.000 0.296 58 V C 0.875 177.072 176.094 0.171 0.000 1.035 58 V CA 0.766 63.107 62.300 0.069 0.000 1.084 58 V CB 1.033 32.870 31.823 0.023 0.000 0.953 58 V HN -0.004 nan 8.190 nan 0.000 0.483 59 K N 5.285 125.722 120.400 0.062 0.000 2.375 59 K HA 0.759 5.632 4.320 0.922 0.000 0.249 59 K C -0.916 175.569 176.600 -0.191 0.000 0.942 59 K CA -1.030 55.183 56.287 -0.123 0.000 0.806 59 K CB 2.220 34.595 32.500 -0.209 0.000 1.227 59 K HN 0.417 nan 8.250 nan 0.000 0.430 60 R N 1.716 121.934 120.500 -0.470 0.000 2.673 60 R HA 0.432 5.325 4.340 0.922 0.000 0.281 60 R C -1.352 174.685 176.300 -0.439 0.000 0.991 60 R CA -0.831 55.100 56.100 -0.282 0.000 0.896 60 R CB 1.202 31.445 30.300 -0.095 0.000 1.201 60 R HN 0.610 nan 8.270 nan 0.000 0.457 61 Y N -0.050 120.261 120.300 0.018 0.000 2.499 61 Y HA 0.293 5.396 4.550 0.921 0.000 0.347 61 Y C 0.770 176.566 175.900 -0.173 0.000 0.987 61 Y CA -0.965 57.023 58.100 -0.187 0.000 1.044 61 Y CB 1.584 39.972 38.460 -0.120 0.000 1.245 61 Y HN 0.428 nan 8.280 nan 0.000 0.461 62 N N 4.763 123.241 118.700 -0.370 0.000 2.434 62 N HA 0.003 5.297 4.740 0.922 0.000 0.268 62 N C -1.792 173.760 175.510 0.071 0.000 1.256 62 N CA -1.100 51.879 53.050 -0.118 0.000 0.914 62 N CB 1.108 39.452 38.487 -0.239 0.000 1.088 62 N HN 0.382 nan 8.380 nan 0.000 0.478 63 P HA -0.113 nan 4.420 nan 0.000 0.219 63 P C 0.739 178.079 177.300 0.067 0.000 1.146 63 P CA 1.016 64.186 63.100 0.116 0.000 0.808 63 P CB 0.085 31.868 31.700 0.138 0.000 0.779 64 A N -0.792 122.070 122.820 0.069 0.000 2.121 64 A HA -0.012 4.861 4.320 0.922 0.000 0.218 64 A C 2.042 179.636 177.584 0.016 0.000 1.154 64 A CA 1.048 53.112 52.037 0.046 0.000 0.679 64 A CB -1.047 17.988 19.000 0.058 0.000 0.795 64 A HN 0.216 nan 8.150 nan 0.000 0.458 65 L N -2.073 119.150 121.223 -0.001 0.000 2.966 65 L HA 0.156 5.049 4.340 0.922 0.000 0.262 65 L C 1.781 178.608 176.870 -0.072 0.000 1.165 65 L CA 0.193 55.015 54.840 -0.031 0.000 0.978 65 L CB 0.272 42.311 42.059 -0.034 0.000 1.337 65 L HN 0.225 nan 8.230 nan 0.000 0.563 66 K N 1.667 122.025 120.400 -0.070 0.000 2.089 66 K HA -0.233 4.640 4.320 0.922 0.000 0.210 66 K C 2.142 178.599 176.600 -0.238 0.000 1.048 66 K CA 2.338 58.527 56.287 -0.163 0.000 0.926 66 K CB -0.234 32.219 32.500 -0.078 0.000 0.714 66 K HN 0.338 nan 8.250 nan 0.000 0.448 67 S N -0.440 115.175 115.700 -0.142 0.000 2.474 67 S HA -0.069 4.955 4.470 0.922 0.000 0.235 67 S C 1.809 176.325 174.600 -0.139 0.000 0.997 67 S CA 0.657 58.779 58.200 -0.132 0.000 0.949 67 S CB -0.206 62.946 63.200 -0.079 0.000 0.766 67 S HN 0.344 nan 8.310 nan 0.000 0.517 68 R N -0.160 120.258 120.500 -0.137 0.000 2.282 68 R HA 0.414 5.308 4.340 0.922 0.000 0.195 68 R C -0.097 176.117 176.300 -0.144 0.000 0.909 68 R CA 0.075 56.104 56.100 -0.117 0.000 1.039 68 R CB 0.095 30.348 30.300 -0.079 0.000 1.015 68 R HN 0.388 nan 8.270 nan 0.000 0.513 69 L N 0.873 121.971 121.223 -0.208 0.000 2.325 69 L HA 0.387 5.280 4.340 0.922 0.000 0.278 69 L C -0.342 176.375 176.870 -0.255 0.000 1.023 69 L CA -0.377 54.355 54.840 -0.179 0.000 0.811 69 L CB 2.171 44.194 42.059 -0.059 0.000 1.249 69 L HN -0.128 nan 8.230 nan 0.000 0.431 70 T N 3.352 117.877 114.554 -0.048 0.000 2.893 70 T HA 0.590 5.493 4.350 0.922 0.000 0.293 70 T C -0.864 173.939 174.700 0.171 0.000 1.027 70 T CA -0.383 61.765 62.100 0.079 0.000 0.988 70 T CB 2.231 71.092 68.868 -0.010 0.000 1.043 70 T HN 0.388 nan 8.240 nan 0.000 0.461 71 I N 2.556 123.284 120.570 0.262 0.000 2.608 71 I HA 0.741 5.465 4.170 0.922 0.000 0.295 71 I C -0.705 175.466 176.117 0.090 0.000 1.049 71 I CA -0.298 61.068 61.300 0.109 0.000 1.063 71 I CB 1.648 39.668 38.000 0.032 0.000 1.248 71 I HN 0.856 nan 8.210 nan 0.000 0.424 72 S N 5.116 120.864 115.700 0.080 0.000 2.607 72 S HA 0.804 5.828 4.470 0.922 0.000 0.273 72 S C -1.345 173.302 174.600 0.080 0.000 1.148 72 S CA -0.878 57.363 58.200 0.067 0.000 0.833 72 S CB 2.200 65.430 63.200 0.050 0.000 1.130 72 S HN 0.687 nan 8.310 nan 0.000 0.470 73 K N -0.126 120.313 120.400 0.065 0.000 2.512 73 K HA 0.784 5.657 4.320 0.922 0.000 0.263 73 K C -2.094 174.534 176.600 0.047 0.000 0.966 73 K CA -0.588 55.738 56.287 0.064 0.000 0.851 73 K CB 1.789 34.333 32.500 0.074 0.000 1.395 73 K HN 0.461 nan 8.250 nan 0.000 0.440 74 D N 1.221 121.642 120.400 0.036 0.000 2.402 74 D HA 0.225 5.418 4.640 0.922 0.000 0.252 74 D C -0.188 176.119 176.300 0.012 0.000 1.294 74 D CA -0.400 53.615 54.000 0.025 0.000 0.948 74 D CB 1.801 42.612 40.800 0.019 0.000 1.202 74 D HN 0.635 nan 8.370 nan 0.000 0.561 75 T N 0.936 115.503 114.554 0.022 0.000 2.720 75 T HA -0.172 4.732 4.350 0.922 0.000 0.268 75 T C 1.957 176.652 174.700 -0.009 0.000 1.037 75 T CA 2.025 64.132 62.100 0.010 0.000 1.144 75 T CB 0.006 68.898 68.868 0.041 0.000 0.864 75 T HN 0.533 nan 8.240 nan 0.000 0.444 76 S N 1.620 117.321 115.700 0.001 0.000 2.399 76 S HA -0.090 4.934 4.470 0.922 0.000 0.231 76 S C 1.748 176.339 174.600 -0.015 0.000 1.022 76 S CA 0.915 59.112 58.200 -0.005 0.000 0.983 76 S CB -0.341 62.860 63.200 0.003 0.000 0.803 76 S HN 0.525 nan 8.310 nan 0.000 0.480 77 K N 0.901 121.292 120.400 -0.015 0.000 2.404 77 K HA 0.291 5.165 4.320 0.922 0.000 0.194 77 K C 0.127 176.703 176.600 -0.040 0.000 1.023 77 K CA 0.415 56.690 56.287 -0.020 0.000 1.094 77 K CB 0.091 32.587 32.500 -0.008 0.000 0.841 77 K HN 0.275 nan 8.250 nan 0.000 0.523 78 S N 1.647 117.311 115.700 -0.060 0.000 3.614 78 S HA -0.190 4.834 4.470 0.922 0.000 0.360 78 S C -0.519 174.025 174.600 -0.093 0.000 1.023 78 S CA 0.797 58.929 58.200 -0.114 0.000 1.114 78 S CB -1.173 61.938 63.200 -0.148 0.000 0.907 78 S HN 0.455 nan 8.310 nan 0.000 0.470 79 Q N -0.470 119.306 119.800 -0.040 0.000 2.372 79 Q HA 0.660 5.553 4.340 0.922 0.000 0.273 79 Q C -0.787 175.239 176.000 0.042 0.000 1.078 79 Q CA -0.764 55.041 55.803 0.004 0.000 0.806 79 Q CB 2.413 31.163 28.738 0.020 0.000 1.332 79 Q HN 0.218 nan 8.270 nan 0.000 0.435 80 V N 2.314 122.285 119.914 0.096 0.000 2.495 80 V HA 0.496 5.169 4.120 0.922 0.000 0.298 80 V C -0.573 175.691 176.094 0.283 0.000 1.031 80 V CA -0.712 61.694 62.300 0.176 0.000 0.871 80 V CB 1.895 33.827 31.823 0.182 0.000 0.988 80 V HN 0.505 nan 8.190 nan 0.000 0.432 81 V N 5.750 125.788 119.914 0.206 0.000 2.448 81 V HA 0.497 5.170 4.120 0.922 0.000 0.295 81 V C -0.516 175.572 176.094 -0.011 0.000 1.025 81 V CA -0.586 61.776 62.300 0.103 0.000 0.859 81 V CB 1.681 33.521 31.823 0.029 0.000 0.988 81 V HN 0.660 nan 8.190 nan 0.000 0.431 82 L N 4.898 125.939 121.223 -0.302 0.000 2.307 82 L HA 0.768 5.662 4.340 0.922 0.000 0.284 82 L C 0.049 176.692 176.870 -0.378 0.000 1.023 82 L CA 0.599 55.130 54.840 -0.514 0.000 0.810 82 L CB 2.002 43.289 42.059 -1.287 0.000 1.231 82 L HN 0.733 nan 8.230 nan 0.000 0.423 83 T N 6.293 120.706 114.554 -0.234 0.000 2.824 83 T HA 0.562 5.465 4.350 0.922 0.000 0.282 83 T C -0.674 173.924 174.700 -0.171 0.000 0.993 83 T CA -0.288 61.699 62.100 -0.187 0.000 0.967 83 T CB 1.148 69.945 68.868 -0.118 0.000 0.960 83 T HN 0.650 nan 8.240 nan 0.000 0.441 84 M N 3.874 123.368 119.600 -0.176 0.000 2.151 84 M HA 0.389 5.423 4.480 0.922 0.000 0.290 84 M C -0.140 176.092 176.300 -0.113 0.000 0.965 84 M CA -0.533 54.683 55.300 -0.140 0.000 0.930 84 M CB 1.430 33.943 32.600 -0.145 0.000 1.560 84 M HN 0.787 nan 8.290 nan 0.000 0.438 85 T N 0.439 114.938 114.554 -0.092 0.000 2.881 85 T HA 0.394 5.297 4.350 0.922 0.000 0.278 85 T C 0.539 175.205 174.700 -0.057 0.000 0.982 85 T CA -0.476 61.580 62.100 -0.074 0.000 0.989 85 T CB 0.931 69.757 68.868 -0.071 0.000 1.058 85 T HN 0.828 nan 8.240 nan 0.000 0.529 86 N N 0.568 119.241 118.700 -0.046 0.000 2.714 86 N HA -0.141 5.152 4.740 0.922 0.000 0.253 86 N C -0.451 175.044 175.510 -0.024 0.000 1.024 86 N CA 0.193 53.224 53.050 -0.032 0.000 0.726 86 N CB -1.308 37.161 38.487 -0.030 0.000 0.908 86 N HN 0.647 nan 8.380 nan 0.000 0.542 87 M N 0.332 119.917 119.600 -0.026 0.000 2.249 87 M HA 0.125 5.158 4.480 0.922 0.000 0.340 87 M C 0.608 176.911 176.300 0.005 0.000 1.166 87 M CA 0.499 55.792 55.300 -0.012 0.000 1.115 87 M CB 0.143 32.728 32.600 -0.024 0.000 1.606 87 M HN 0.330 nan 8.290 nan 0.000 0.448 88 D N 2.506 122.919 120.400 0.022 0.000 2.527 88 D HA 0.442 5.635 4.640 0.922 0.000 0.233 88 D C -1.976 174.352 176.300 0.047 0.000 1.063 88 D CA -1.633 52.384 54.000 0.027 0.000 0.880 88 D CB 2.261 43.076 40.800 0.024 0.000 1.457 88 D HN 0.177 nan 8.370 nan 0.000 0.475 89 P HA -0.194 nan 4.420 nan 0.000 0.217 89 P C 1.321 178.665 177.300 0.072 0.000 1.148 89 P CA 0.552 63.691 63.100 0.065 0.000 0.834 89 P CB 0.198 31.926 31.700 0.047 0.000 0.783 90 V N 0.007 119.956 119.914 0.058 0.000 2.913 90 V HA -0.170 4.504 4.120 0.922 0.000 0.260 90 V C 1.191 177.330 176.094 0.076 0.000 1.098 90 V CA 1.894 64.229 62.300 0.059 0.000 1.121 90 V CB -0.924 30.925 31.823 0.044 0.000 0.714 90 V HN 0.098 nan 8.190 nan 0.000 0.487 91 D N -0.448 120.009 120.400 0.094 0.000 2.340 91 D HA 0.023 5.216 4.640 0.922 0.000 0.220 91 D C 0.897 177.323 176.300 0.211 0.000 1.039 91 D CA 0.240 54.328 54.000 0.146 0.000 0.866 91 D CB -0.060 40.826 40.800 0.144 0.000 0.913 91 D HN 0.380 nan 8.370 nan 0.000 0.523 92 T N 1.624 116.274 114.554 0.160 0.000 2.831 92 T HA 0.366 5.269 4.350 0.922 0.000 0.291 92 T C 0.253 175.048 174.700 0.159 0.000 0.981 92 T CA 0.140 62.344 62.100 0.174 0.000 1.174 92 T CB 0.650 69.611 68.868 0.154 0.000 0.929 92 T HN 0.167 nan 8.240 nan 0.000 0.532 93 A N 3.304 126.248 122.820 0.206 0.000 2.544 93 A HA 0.602 5.475 4.320 0.922 0.000 0.291 93 A C -0.257 177.392 177.584 0.108 0.000 1.055 93 A CA -1.018 51.061 52.037 0.070 0.000 0.651 93 A CB 0.813 19.717 19.000 -0.161 0.000 1.296 93 A HN 0.536 nan 8.150 nan 0.000 0.431 94 T N 1.621 116.162 114.554 -0.023 0.000 2.794 94 T HA 0.518 5.422 4.350 0.922 0.000 0.296 94 T C -1.151 173.432 174.700 -0.194 0.000 0.949 94 T CA 0.823 62.876 62.100 -0.079 0.000 1.101 94 T CB -0.283 68.476 68.868 -0.181 0.000 0.905 94 T HN 0.315 nan 8.240 nan 0.000 0.516 95 Y N 2.520 122.733 120.300 -0.145 0.000 2.331 95 Y HA 0.437 5.529 4.550 0.903 0.000 0.338 95 Y C -0.258 175.630 175.900 -0.020 0.000 0.976 95 Y CA -1.064 57.051 58.100 0.026 0.000 1.137 95 Y CB 0.722 39.248 38.460 0.110 0.000 1.172 95 Y HN 0.583 nan 8.280 nan 0.000 0.478 96 Y N 2.034 122.533 120.300 0.332 0.000 2.387 96 Y HA 0.514 5.622 4.550 0.930 0.000 0.336 96 Y C 0.333 176.160 175.900 -0.122 0.000 1.067 96 Y CA -1.162 57.043 58.100 0.175 0.000 1.114 96 Y CB 1.195 39.817 38.460 0.270 0.000 1.208 96 Y HN 0.691 nan 8.280 nan 0.000 0.458 97 c N 0.899 119.298 118.600 -0.334 0.000 2.365 97 c HA 1.014 6.138 4.570 0.922 0.000 0.349 97 c C -0.086 173.687 174.090 -0.528 0.000 1.191 97 c CA -0.755 55.060 56.329 -0.857 0.000 2.114 97 c CB 0.274 41.959 42.510 -1.374 0.000 2.367 97 c HN 1.017 nan 8.230 nan 0.000 0.530 98 A N 2.323 124.749 122.820 -0.657 0.000 2.574 98 A HA 0.776 5.649 4.320 0.922 0.000 0.297 98 A C -0.767 176.615 177.584 -0.337 0.000 1.062 98 A CA -0.622 51.022 52.037 -0.655 0.000 0.686 98 A CB 1.077 19.151 19.000 -1.543 0.000 1.285 98 A HN 1.044 nan 8.150 nan 0.000 0.403 99 R N 1.434 121.817 120.500 -0.195 0.000 2.357 99 R HA 0.516 5.409 4.340 0.922 0.000 0.296 99 R C -0.527 175.662 176.300 -0.185 0.000 1.052 99 R CA -0.562 55.420 56.100 -0.195 0.000 0.988 99 R CB 0.435 30.535 30.300 -0.332 0.000 1.025 99 R HN 0.740 nan 8.270 nan 0.000 0.469 100 M N 2.337 121.717 119.600 -0.367 0.000 2.239 100 M HA 0.095 5.129 4.480 0.922 0.000 0.348 100 M C 1.362 177.281 176.300 -0.634 0.000 1.239 100 M CA 0.645 55.541 55.300 -0.674 0.000 1.114 100 M CB 1.256 33.358 32.600 -0.829 0.000 1.641 100 M HN 0.807 nan 8.290 nan 0.000 0.453 101 G N 0.738 108.968 108.800 -0.950 0.000 2.985 101 G HA2 0.124 4.638 3.960 0.922 0.000 0.209 101 G HA3 0.124 4.638 3.960 0.922 0.000 0.209 101 G C 0.391 174.632 174.900 -1.097 0.000 1.165 101 G CA 0.164 44.704 45.100 -0.933 0.000 0.776 101 G HN 0.643 nan 8.290 nan 0.000 0.541 102 S N -0.445 114.625 115.700 -1.050 0.000 2.599 102 S HA 0.368 5.392 4.470 0.922 0.000 0.287 102 S C 0.658 175.126 174.600 -0.221 0.000 1.105 102 S CA -0.114 57.731 58.200 -0.591 0.000 0.899 102 S CB 1.760 64.512 63.200 -0.746 0.000 1.100 102 S HN 0.142 nan 8.310 nan 0.000 0.482 103 D N 0.804 121.149 120.400 -0.092 0.000 2.355 103 D HA -0.007 5.187 4.640 0.922 0.000 0.218 103 D C 0.864 177.067 176.300 -0.162 0.000 1.004 103 D CA 0.857 54.802 54.000 -0.092 0.000 0.880 103 D CB -0.329 40.410 40.800 -0.102 0.000 0.911 103 D HN 0.771 nan 8.370 nan 0.000 0.528 104 Y N -2.530 117.612 120.300 -0.262 0.000 2.580 104 Y HA 0.354 5.458 4.550 0.923 0.000 0.290 104 Y C -0.112 175.706 175.900 -0.136 0.000 0.981 104 Y CA -0.864 56.986 58.100 -0.417 0.000 1.120 104 Y CB 0.211 38.522 38.460 -0.249 0.000 1.415 104 Y HN -0.237 nan 8.280 nan 0.000 0.588 105 D N 0.864 120.834 120.400 -0.717 0.000 2.440 105 D HA 0.502 5.696 4.640 0.922 0.000 0.258 105 D C -0.713 175.295 176.300 -0.486 0.000 1.092 105 D CA -0.483 53.194 54.000 -0.539 0.000 1.016 105 D CB 2.534 42.990 40.800 -0.572 0.000 1.141 105 D HN -0.045 nan 8.370 nan 0.000 0.552 106 V N 3.702 123.349 119.914 -0.446 0.000 2.276 106 V HA 0.412 5.086 4.120 0.922 0.000 0.268 106 V C -0.782 174.932 176.094 -0.633 0.000 1.032 106 V CA -0.621 61.268 62.300 -0.684 0.000 0.810 106 V CB -0.056 31.419 31.823 -0.580 0.000 1.060 106 V HN 0.403 nan 8.190 nan 0.000 0.446 107 W N 2.898 123.702 121.300 -0.827 0.000 3.075 107 W HA 0.746 5.959 4.660 0.921 0.000 0.334 107 W C -2.024 173.976 176.519 -0.866 0.000 1.243 107 W CA -1.558 55.352 57.345 -0.726 0.000 1.170 107 W CB 1.419 30.699 29.460 -0.300 0.000 1.452 107 W HN 0.224 nan 8.180 nan 0.000 0.572 108 F N 2.280 122.343 119.950 0.188 0.000 2.477 108 F HA 0.194 5.277 4.527 0.927 0.000 0.335 108 F C 1.145 177.048 175.800 0.170 0.000 1.130 108 F CA -0.596 57.361 58.000 -0.071 0.000 0.948 108 F CB 1.461 40.195 39.000 -0.445 0.000 1.154 108 F HN 0.273 nan 8.300 nan 0.000 0.439 109 D N 1.042 121.533 120.400 0.152 0.000 2.323 109 D HA -0.018 5.176 4.640 0.922 0.000 0.218 109 D C -0.241 176.006 176.300 -0.089 0.000 0.973 109 D CA 0.798 54.845 54.000 0.078 0.000 0.890 109 D CB -0.113 40.678 40.800 -0.015 0.000 1.011 109 D HN 0.350 nan 8.370 nan 0.000 0.499 110 Y N -1.008 119.350 120.300 0.096 0.000 2.393 110 Y HA 0.472 5.575 4.550 0.921 0.000 0.341 110 Y C -0.779 175.161 175.900 0.066 0.000 0.988 110 Y CA -1.137 57.042 58.100 0.133 0.000 1.078 110 Y CB 1.547 40.020 38.460 0.021 0.000 1.203 110 Y HN -0.206 nan 8.280 nan 0.000 0.453 111 W N 0.952 122.334 121.300 0.137 0.000 2.844 111 W HA 0.669 5.880 4.660 0.918 0.000 0.340 111 W C 0.316 176.892 176.519 0.096 0.000 1.093 111 W CA -1.168 56.210 57.345 0.056 0.000 1.212 111 W CB 1.573 31.008 29.460 -0.042 0.000 1.422 111 W HN 0.693 nan 8.180 nan 0.000 0.515 112 G N 0.631 109.605 108.800 0.291 0.000 2.651 112 G HA2 0.209 4.722 3.960 0.922 0.000 0.260 112 G HA3 0.209 4.722 3.960 0.922 0.000 0.260 112 G C 0.598 175.723 174.900 0.375 0.000 1.216 112 G CA -0.397 44.851 45.100 0.248 0.000 0.913 112 G HN 0.664 nan 8.290 nan 0.000 0.535 113 Q N -0.607 119.349 119.800 0.260 0.000 2.435 113 Q HA 0.319 5.213 4.340 0.922 0.000 0.207 113 Q C 0.990 177.137 176.000 0.245 0.000 0.956 113 Q CA 0.496 56.450 55.803 0.251 0.000 0.917 113 Q CB -0.060 28.761 28.738 0.138 0.000 0.997 113 Q HN 1.479 nan 8.270 nan 0.000 0.497 114 G N 0.065 108.937 108.800 0.121 0.000 2.719 114 G HA2 -0.147 4.366 3.960 0.922 0.000 0.686 114 G HA3 -0.147 4.366 3.960 0.922 0.000 0.686 114 G C -0.913 173.907 174.900 -0.134 0.000 1.201 114 G CA -0.211 44.681 45.100 -0.346 0.000 0.768 114 G HN 0.246 nan 8.290 nan 0.000 0.629 115 T N 0.595 115.092 114.554 -0.095 0.000 2.886 115 T HA 0.588 5.491 4.350 0.922 0.000 0.292 115 T C -0.312 174.395 174.700 0.012 0.000 1.012 115 T CA -0.472 61.622 62.100 -0.010 0.000 0.982 115 T CB 1.271 70.165 68.868 0.043 0.000 1.018 115 T HN 1.499 nan 8.240 nan 0.000 0.451 116 L N 6.261 127.481 121.223 -0.004 0.000 2.313 116 L HA 0.645 5.538 4.340 0.922 0.000 0.282 116 L C -0.896 175.987 176.870 0.021 0.000 1.092 116 L CA 0.040 54.891 54.840 0.017 0.000 0.831 116 L CB 0.734 42.779 42.059 -0.024 0.000 1.159 116 L HN 0.450 nan 8.230 nan 0.000 0.442 117 V N 4.573 124.538 119.914 0.086 0.000 2.384 117 V HA 0.478 5.152 4.120 0.922 0.000 0.287 117 V C 0.065 176.200 176.094 0.070 0.000 1.020 117 V CA -0.483 61.825 62.300 0.012 0.000 0.850 117 V CB 1.603 33.334 31.823 -0.153 0.000 0.987 117 V HN 0.844 nan 8.190 nan 0.000 0.436 118 T N 4.630 119.205 114.554 0.035 0.000 2.779 118 T HA 0.540 5.444 4.350 0.922 0.000 0.280 118 T C -0.324 174.453 174.700 0.128 0.000 0.987 118 T CA -0.369 61.785 62.100 0.089 0.000 0.966 118 T CB 1.524 70.408 68.868 0.026 0.000 0.933 118 T HN 0.346 nan 8.240 nan 0.000 0.442 119 V N 3.120 123.123 119.914 0.147 0.000 2.347 119 V HA 0.794 5.468 4.120 0.922 0.000 0.280 119 V C 0.090 176.279 176.094 0.158 0.000 1.021 119 V CA -0.474 61.902 62.300 0.126 0.000 0.847 119 V CB 1.116 32.987 31.823 0.080 0.000 0.990 119 V HN 0.926 nan 8.190 nan 0.000 0.444 120 S N 2.422 118.219 115.700 0.162 0.000 2.558 120 S HA 0.319 5.343 4.470 0.922 0.000 0.277 120 S C 0.880 175.485 174.600 0.008 0.000 1.143 120 S CA 0.131 58.391 58.200 0.100 0.000 0.865 120 S CB 2.027 65.340 63.200 0.188 0.000 1.102 120 S HN 0.995 nan 8.310 nan 0.000 0.454 121 S N 2.506 118.164 115.700 -0.070 0.000 2.453 121 S HA 0.250 5.273 4.470 0.922 0.000 0.231 121 S C 1.100 175.587 174.600 -0.188 0.000 1.005 121 S CA 0.533 58.675 58.200 -0.096 0.000 0.949 121 S CB -0.669 62.480 63.200 -0.084 0.000 0.774 121 S HN 1.336 nan 8.310 nan 0.000 0.510 122 A N 1.758 124.346 122.820 -0.387 0.000 2.547 122 A HA 0.464 5.337 4.320 0.922 0.000 0.233 122 A C 0.481 177.769 177.584 -0.494 0.000 1.067 122 A CA -0.107 51.549 52.037 -0.636 0.000 0.763 122 A CB -0.042 18.186 19.000 -1.287 0.000 1.007 122 A HN 0.460 nan 8.150 nan 0.000 0.506 123 S N 0.374 115.906 115.700 -0.281 0.000 2.565 123 S HA 0.441 5.464 4.470 0.922 0.000 0.290 123 S C 0.212 174.918 174.600 0.176 0.000 1.150 123 S CA -0.539 57.648 58.200 -0.022 0.000 1.058 123 S CB 1.227 64.427 63.200 -0.000 0.000 1.032 123 S HN 0.766 nan 8.310 nan 0.000 0.510 124 T N 3.411 118.165 114.554 0.333 0.000 2.849 124 T HA 0.066 4.970 4.350 0.922 0.000 0.289 124 T C 0.056 174.935 174.700 0.298 0.000 1.010 124 T CA 0.679 63.021 62.100 0.404 0.000 1.161 124 T CB -0.260 68.758 68.868 0.249 0.000 0.989 124 T HN 0.527 nan 8.240 nan 0.000 0.523 125 K N 1.836 122.455 120.400 0.366 0.000 2.535 125 K HA 0.542 5.416 4.320 0.922 0.000 0.251 125 K C 0.080 176.809 176.600 0.213 0.000 0.942 125 K CA -0.745 55.684 56.287 0.237 0.000 0.798 125 K CB 1.626 34.231 32.500 0.175 0.000 1.267 125 K HN 0.700 nan 8.250 nan 0.000 0.434 126 G N 3.228 112.116 108.800 0.146 0.000 2.537 126 G HA2 0.397 4.911 3.960 0.922 0.000 0.273 126 G HA3 0.397 4.911 3.960 0.922 0.000 0.273 126 G C -2.465 172.417 174.900 -0.031 0.000 1.189 126 G CA -1.104 44.025 45.100 0.049 0.000 0.881 126 G HN 0.442 nan 8.290 nan 0.000 0.535 127 P HA 0.254 nan 4.420 nan 0.000 0.281 127 P C -0.346 176.880 177.300 -0.123 0.000 1.249 127 P CA -0.395 62.669 63.100 -0.059 0.000 0.810 127 P CB 1.494 33.112 31.700 -0.137 0.000 1.008 128 S N 0.359 115.952 115.700 -0.178 0.000 2.537 128 S HA 0.340 5.363 4.470 0.922 0.000 0.275 128 S C -0.043 174.174 174.600 -0.640 0.000 1.272 128 S CA -0.480 57.458 58.200 -0.436 0.000 1.050 128 S CB 0.386 63.261 63.200 -0.542 0.000 0.961 128 S HN 0.203 nan 8.310 nan 0.000 0.496 129 V N 4.679 124.204 119.914 -0.648 0.000 2.376 129 V HA 0.458 5.131 4.120 0.922 0.000 0.287 129 V C -0.876 174.964 176.094 -0.423 0.000 1.015 129 V CA -0.530 61.509 62.300 -0.435 0.000 0.834 129 V CB 0.353 32.039 31.823 -0.227 0.000 1.001 129 V HN 0.777 nan 8.190 nan 0.000 0.428 130 F N 6.136 126.106 119.950 0.034 0.000 2.458 130 F HA 0.594 5.674 4.527 0.921 0.000 0.330 130 F C -1.962 173.871 175.800 0.056 0.000 1.082 130 F CA -2.696 55.328 58.000 0.041 0.000 0.995 130 F CB 2.209 41.234 39.000 0.042 0.000 1.170 130 F HN 0.288 nan 8.300 nan 0.000 0.478 131 P HA 0.163 nan 4.420 nan 0.000 0.275 131 P C -1.006 176.398 177.300 0.174 0.000 1.227 131 P CA -0.137 63.077 63.100 0.190 0.000 0.781 131 P CB 1.262 33.055 31.700 0.155 0.000 0.906 132 L N 2.553 123.880 121.223 0.173 0.000 2.270 132 L HA 0.426 5.319 4.340 0.922 0.000 0.286 132 L C 0.964 177.897 176.870 0.105 0.000 1.059 132 L CA -0.808 54.111 54.840 0.130 0.000 0.839 132 L CB 0.706 42.850 42.059 0.141 0.000 1.221 132 L HN 0.387 nan 8.230 nan 0.000 0.431 133 A N 5.630 128.497 122.820 0.078 0.000 2.425 133 A HA 0.490 5.363 4.320 0.922 0.000 0.249 133 A C -2.151 175.456 177.584 0.039 0.000 1.084 133 A CA -1.145 50.931 52.037 0.065 0.000 0.781 133 A CB -0.322 18.710 19.000 0.053 0.000 1.019 133 A HN 0.436 nan 8.150 nan 0.000 0.490 134 P HA -0.069 nan 4.420 nan 0.000 0.261 134 P C 0.897 178.196 177.300 -0.001 0.000 1.165 134 P CA 0.983 64.079 63.100 -0.005 0.000 0.759 134 P CB 0.522 32.224 31.700 0.002 0.000 0.772 135 S N 0.999 116.691 115.700 -0.014 0.000 2.561 135 S HA 0.069 5.093 4.470 0.922 0.000 0.225 135 S C 0.691 175.287 174.600 -0.006 0.000 0.977 135 S CA 0.532 58.727 58.200 -0.008 0.000 0.926 135 S CB -0.427 62.766 63.200 -0.013 0.000 0.769 135 S HN 0.593 nan 8.310 nan 0.000 0.533 136 S N -0.326 115.370 115.700 -0.007 0.000 2.671 136 S HA 0.585 5.609 4.470 0.922 0.000 0.277 136 S C -1.286 173.316 174.600 0.004 0.000 1.165 136 S CA -1.149 57.050 58.200 -0.002 0.000 0.822 136 S CB 1.211 64.408 63.200 -0.005 0.000 1.150 136 S HN 0.239 nan 8.310 nan 0.000 0.479 137 K N 1.052 121.457 120.400 0.008 0.000 2.168 137 K HA 0.328 5.202 4.320 0.922 0.000 0.258 137 K C 1.471 178.080 176.600 0.014 0.000 1.010 137 K CA 0.166 56.461 56.287 0.013 0.000 0.929 137 K CB 0.710 33.218 32.500 0.013 0.000 0.998 137 K HN 0.771 nan 8.250 nan 0.000 0.479 138 S N -0.135 115.578 115.700 0.022 0.000 2.419 138 S HA -0.179 4.845 4.470 0.922 0.000 0.235 138 S C 1.675 176.286 174.600 0.019 0.000 1.019 138 S CA 1.851 60.066 58.200 0.025 0.000 0.982 138 S CB -0.677 62.544 63.200 0.034 0.000 0.789 138 S HN 0.790 nan 8.310 nan 0.000 0.490 139 T N -1.631 112.933 114.554 0.015 0.000 3.100 139 T HA 0.197 5.100 4.350 0.922 0.000 0.253 139 T C 1.720 176.425 174.700 0.009 0.000 1.118 139 T CA 0.729 62.836 62.100 0.012 0.000 1.058 139 T CB -0.344 68.531 68.868 0.011 0.000 0.953 139 T HN 0.342 nan 8.240 nan 0.000 0.515 140 S N 1.302 117.006 115.700 0.007 0.000 2.374 140 S HA 0.059 5.082 4.470 0.922 0.000 0.227 140 S C 2.072 176.674 174.600 0.003 0.000 1.037 140 S CA 1.982 60.185 58.200 0.004 0.000 1.024 140 S CB -1.100 62.102 63.200 0.002 0.000 0.861 140 S HN 1.197 nan 8.310 nan 0.000 0.456 141 G N -0.701 108.101 108.800 0.003 0.000 2.175 141 G HA2 -0.120 4.393 3.960 0.922 0.000 0.244 141 G HA3 -0.120 4.393 3.960 0.922 0.000 0.244 141 G C 0.325 175.224 174.900 -0.000 0.000 0.982 141 G CA 0.335 45.436 45.100 0.002 0.000 0.641 141 G HN 0.989 nan 8.290 nan 0.000 0.527 142 G N -0.791 108.007 108.800 -0.003 0.000 2.642 142 G HA2 0.772 5.285 3.960 0.922 0.000 0.291 142 G HA3 0.772 5.285 3.960 0.922 0.000 0.291 142 G C 0.276 175.169 174.900 -0.012 0.000 1.345 142 G CA 0.556 45.653 45.100 -0.006 0.000 1.043 142 G HN 1.268 nan 8.290 nan 0.000 0.528 143 T N -2.252 112.292 114.554 -0.017 0.000 2.837 143 T HA 0.679 5.583 4.350 0.922 0.000 0.285 143 T C 0.044 174.722 174.700 -0.037 0.000 0.984 143 T CA -0.097 61.986 62.100 -0.028 0.000 1.049 143 T CB 1.494 70.345 68.868 -0.028 0.000 0.947 143 T HN 0.978 nan 8.240 nan 0.000 0.472 144 A N 2.265 125.051 122.820 -0.057 0.000 2.311 144 A HA 0.912 5.785 4.320 0.922 0.000 0.334 144 A C 0.113 177.637 177.584 -0.100 0.000 1.139 144 A CA -0.899 51.098 52.037 -0.067 0.000 0.830 144 A CB 0.928 19.886 19.000 -0.070 0.000 1.234 144 A HN 1.449 nan 8.150 nan 0.000 0.483 145 A N 0.590 123.360 122.820 -0.083 0.000 2.355 145 A HA 0.802 5.675 4.320 0.922 0.000 0.324 145 A C -0.588 176.934 177.584 -0.103 0.000 1.117 145 A CA -0.435 51.543 52.037 -0.100 0.000 0.785 145 A CB 0.593 19.570 19.000 -0.039 0.000 1.254 145 A HN 1.876 nan 8.150 nan 0.000 0.453 146 L N -0.823 120.308 121.223 -0.153 0.000 2.502 146 L HA 1.093 5.986 4.340 0.922 0.000 0.253 146 L C 0.029 176.878 176.870 -0.035 0.000 1.070 146 L CA -0.155 54.635 54.840 -0.084 0.000 0.871 146 L CB 1.449 43.431 42.059 -0.128 0.000 1.487 146 L HN 1.371 nan 8.230 nan 0.000 0.408 147 G N -1.444 107.461 108.800 0.175 0.000 2.430 147 G HA2 0.549 5.062 3.960 0.922 0.000 0.300 147 G HA3 0.549 5.062 3.960 0.922 0.000 0.300 147 G C -2.056 173.121 174.900 0.461 0.000 1.330 147 G CA -0.389 44.951 45.100 0.400 0.000 0.813 147 G HN 0.818 nan 8.290 nan 0.000 0.487 148 c N -0.404 118.453 118.600 0.428 0.000 2.498 148 c HA 0.704 5.828 4.570 0.922 0.000 0.316 148 c C -0.332 173.878 174.090 0.200 0.000 1.209 148 c CA -0.589 55.873 56.329 0.222 0.000 1.518 148 c CB 0.795 43.329 42.510 0.039 0.000 2.147 148 c HN 0.766 nan 8.230 nan 0.000 0.483 149 L N 4.200 125.534 121.223 0.186 0.000 2.255 149 L HA 0.574 5.467 4.340 0.922 0.000 0.289 149 L C -0.439 176.508 176.870 0.128 0.000 1.046 149 L CA 0.262 55.218 54.840 0.193 0.000 0.816 149 L CB 0.857 43.069 42.059 0.256 0.000 1.197 149 L HN 0.548 nan 8.230 nan 0.000 0.427 150 V N 5.906 125.892 119.914 0.120 0.000 2.288 150 V HA 0.373 5.047 4.120 0.922 0.000 0.266 150 V C 0.148 176.356 176.094 0.189 0.000 1.048 150 V CA -0.572 61.766 62.300 0.065 0.000 0.842 150 V CB 0.503 32.337 31.823 0.019 0.000 1.064 150 V HN 0.745 nan 8.190 nan 0.000 0.472 151 K N 3.184 123.655 120.400 0.118 0.000 2.207 151 K HA 0.486 5.359 4.320 0.922 0.000 0.255 151 K C -0.550 176.145 176.600 0.159 0.000 0.941 151 K CA -0.452 55.942 56.287 0.178 0.000 0.825 151 K CB 1.056 33.706 32.500 0.249 0.000 1.119 151 K HN 0.524 nan 8.250 nan 0.000 0.430 152 D N 2.078 122.548 120.400 0.117 0.000 2.737 152 D HA -0.196 4.997 4.640 0.922 0.000 0.243 152 D C -1.275 175.082 176.300 0.096 0.000 1.109 152 D CA 1.257 55.292 54.000 0.059 0.000 0.702 152 D CB -1.474 39.372 40.800 0.076 0.000 1.068 152 D HN 0.518 nan 8.370 nan 0.000 0.432 153 Y N -1.428 118.898 120.300 0.044 0.000 2.621 153 Y HA 0.825 5.941 4.550 0.944 0.000 0.334 153 Y C -0.735 175.308 175.900 0.238 0.000 1.074 153 Y CA -1.764 56.315 58.100 -0.036 0.000 1.149 153 Y CB 1.478 39.700 38.460 -0.398 0.000 1.302 153 Y HN -0.032 nan 8.280 nan 0.000 0.501 154 F N 2.582 122.659 119.950 0.211 0.000 2.669 154 F HA 0.597 5.658 4.527 0.889 0.000 0.315 154 F C -3.110 172.945 175.800 0.425 0.000 1.109 154 F CA -2.025 56.165 58.000 0.318 0.000 1.028 154 F CB 2.124 41.235 39.000 0.185 0.000 1.287 154 F HN 0.455 nan 8.300 nan 0.000 0.452 155 P HA 0.206 nan 4.420 nan 0.000 0.306 155 P C -0.810 176.396 177.300 -0.157 0.000 1.309 155 P CA -0.189 62.370 63.100 -0.902 0.000 0.759 155 P CB 0.886 31.951 31.700 -1.058 0.000 1.314 156 E N 0.246 120.173 120.200 -0.455 0.000 2.438 156 E HA 0.097 5.001 4.350 0.922 0.000 0.261 156 E C -1.775 174.761 176.600 -0.108 0.000 1.103 156 E CA -0.481 55.776 56.400 -0.238 0.000 0.959 156 E CB -0.538 28.919 29.700 -0.406 0.000 0.958 156 E HN 0.431 nan 8.360 nan 0.000 0.447 157 P HA 0.291 nan 4.420 nan 0.000 0.288 157 P C -0.870 176.425 177.300 -0.008 0.000 1.300 157 P CA -0.642 62.452 63.100 -0.010 0.000 0.910 157 P CB 1.443 33.116 31.700 -0.045 0.000 1.256 158 V N -2.504 117.342 119.914 -0.113 0.000 2.881 158 V HA 0.902 5.576 4.120 0.922 0.000 0.316 158 V C -0.082 175.946 176.094 -0.111 0.000 1.070 158 V CA -0.669 61.514 62.300 -0.195 0.000 0.976 158 V CB 1.150 32.681 31.823 -0.487 0.000 1.038 158 V HN 0.796 nan 8.190 nan 0.000 0.446 159 T N -0.094 114.399 114.554 -0.101 0.000 2.885 159 T HA 0.835 5.739 4.350 0.922 0.000 0.285 159 T C -0.729 173.920 174.700 -0.086 0.000 1.019 159 T CA -0.716 61.343 62.100 -0.068 0.000 1.010 159 T CB 1.634 70.471 68.868 -0.052 0.000 1.022 159 T HN 0.951 nan 8.240 nan 0.000 0.466 160 V N 2.504 122.382 119.914 -0.059 0.000 2.638 160 V HA 0.764 5.438 4.120 0.922 0.000 0.306 160 V C 0.029 176.087 176.094 -0.059 0.000 1.052 160 V CA -0.775 61.469 62.300 -0.095 0.000 0.885 160 V CB 1.748 33.533 31.823 -0.064 0.000 0.999 160 V HN 1.307 nan 8.190 nan 0.000 0.424 161 S N 2.442 118.062 115.700 -0.132 0.000 2.671 161 S HA 0.831 5.855 4.470 0.922 0.000 0.299 161 S C -1.687 172.791 174.600 -0.204 0.000 1.116 161 S CA -0.808 57.367 58.200 -0.040 0.000 0.912 161 S CB 1.903 65.098 63.200 -0.010 0.000 1.130 161 S HN 0.516 nan 8.310 nan 0.000 0.501 162 W N 0.796 122.105 121.300 0.015 0.000 2.587 162 W HA 0.542 5.754 4.660 0.921 0.000 0.324 162 W C -0.210 176.328 176.519 0.032 0.000 1.040 162 W CA -0.243 57.125 57.345 0.038 0.000 1.222 162 W CB 0.698 30.194 29.460 0.061 0.000 1.381 162 W HN 0.820 nan 8.180 nan 0.000 0.483 163 N N 1.905 120.724 118.700 0.199 0.000 2.725 163 N HA -0.238 5.055 4.740 0.922 0.000 0.251 163 N C 0.183 175.730 175.510 0.063 0.000 1.031 163 N CA 1.562 54.680 53.050 0.114 0.000 0.720 163 N CB -1.704 36.862 38.487 0.131 0.000 0.930 163 N HN 0.533 nan 8.380 nan 0.000 0.543 164 S N -2.675 113.040 115.700 0.026 0.000 3.533 164 S HA -0.157 4.866 4.470 0.922 0.000 0.347 164 S C 1.413 176.027 174.600 0.024 0.000 1.101 164 S CA 1.898 60.102 58.200 0.008 0.000 1.009 164 S CB -1.559 61.640 63.200 -0.002 0.000 0.916 164 S HN 1.668 nan 8.310 nan 0.000 0.496 165 G N -0.570 108.262 108.800 0.054 0.000 2.175 165 G HA2 -0.117 4.397 3.960 0.922 0.000 0.244 165 G HA3 -0.117 4.397 3.960 0.922 0.000 0.244 165 G C 0.810 175.747 174.900 0.062 0.000 0.982 165 G CA 0.808 45.943 45.100 0.059 0.000 0.641 165 G HN 1.673 nan 8.290 nan 0.000 0.527 166 A N -0.925 121.934 122.820 0.065 0.000 2.066 166 A HA 0.567 5.440 4.320 0.922 0.000 0.218 166 A C 1.130 178.754 177.584 0.066 0.000 1.157 166 A CA 1.666 53.734 52.037 0.052 0.000 0.670 166 A CB 0.074 19.097 19.000 0.039 0.000 0.804 166 A HN 1.327 nan 8.150 nan 0.000 0.453 167 L N 0.661 121.951 121.223 0.111 0.000 2.294 167 L HA 0.513 5.406 4.340 0.922 0.000 0.283 167 L C 0.736 177.662 176.870 0.093 0.000 1.015 167 L CA 0.823 55.729 54.840 0.110 0.000 0.831 167 L CB 1.494 43.663 42.059 0.184 0.000 1.217 167 L HN 0.245 nan 8.230 nan 0.000 0.420 168 T N -0.965 113.605 114.554 0.027 0.000 2.980 168 T HA 0.162 5.065 4.350 0.922 0.000 0.252 168 T C 0.776 175.436 174.700 -0.068 0.000 0.962 168 T CA 0.386 62.485 62.100 -0.002 0.000 0.932 168 T CB -0.138 68.734 68.868 0.006 0.000 1.188 168 T HN 0.473 nan 8.240 nan 0.000 0.500 169 S N 1.127 116.788 115.700 -0.064 0.000 2.525 169 S HA 0.432 5.456 4.470 0.922 0.000 0.285 169 S C 1.626 176.132 174.600 -0.157 0.000 1.283 169 S CA 0.816 58.961 58.200 -0.093 0.000 1.072 169 S CB -0.536 62.629 63.200 -0.057 0.000 0.867 169 S HN 1.426 nan 8.310 nan 0.000 0.492 170 G N 3.058 111.732 108.800 -0.210 0.000 2.162 170 G HA2 -0.221 4.292 3.960 0.922 0.000 0.260 170 G HA3 -0.221 4.292 3.960 0.922 0.000 0.260 170 G C 0.080 174.728 174.900 -0.420 0.000 0.976 170 G CA 0.152 45.084 45.100 -0.280 0.000 0.655 170 G HN 0.971 nan 8.290 nan 0.000 0.533 171 V N 2.359 122.025 119.914 -0.414 0.000 2.498 171 V HA 0.518 5.191 4.120 0.922 0.000 0.279 171 V C 0.187 175.988 176.094 -0.488 0.000 1.048 171 V CA -0.520 61.551 62.300 -0.381 0.000 0.967 171 V CB 1.333 33.045 31.823 -0.186 0.000 0.988 171 V HN 0.350 nan 8.190 nan 0.000 0.473 172 H N 2.224 121.207 119.070 -0.144 0.000 2.658 172 H HA 0.411 5.520 4.556 0.921 0.000 0.337 172 H C -0.455 174.705 175.328 -0.280 0.000 1.009 172 H CA -0.423 55.455 56.048 -0.283 0.000 1.231 172 H CB 2.039 31.528 29.762 -0.454 0.000 1.508 172 H HN 0.539 nan 8.280 nan 0.000 0.517 173 T N 4.953 119.438 114.554 -0.115 0.000 2.756 173 T HA 0.309 5.212 4.350 0.922 0.000 0.290 173 T C 0.247 174.886 174.700 -0.102 0.000 0.985 173 T CA -0.495 61.606 62.100 0.002 0.000 0.955 173 T CB 0.151 69.073 68.868 0.089 0.000 0.930 173 T HN 0.177 nan 8.240 nan 0.000 0.451 174 F N 3.675 123.703 119.950 0.129 0.000 2.382 174 F HA 0.381 5.457 4.527 0.916 0.000 0.331 174 F C -1.625 174.234 175.800 0.098 0.000 1.121 174 F CA -2.283 55.778 58.000 0.101 0.000 1.183 174 F CB 0.098 39.153 39.000 0.091 0.000 1.207 174 F HN 0.338 nan 8.300 nan 0.000 0.555 175 P HA 0.107 nan 4.420 nan 0.000 0.266 175 P C -0.888 176.544 177.300 0.220 0.000 1.195 175 P CA -0.208 63.008 63.100 0.193 0.000 0.768 175 P CB 0.422 32.218 31.700 0.159 0.000 0.838 176 A N 2.803 125.745 122.820 0.204 0.000 2.445 176 A HA 0.402 5.275 4.320 0.922 0.000 0.242 176 A C 0.273 177.989 177.584 0.221 0.000 1.075 176 A CA -0.235 51.946 52.037 0.239 0.000 0.777 176 A CB -0.195 18.961 19.000 0.261 0.000 1.013 176 A HN 0.473 nan 8.150 nan 0.000 0.493 177 V N 0.640 120.671 119.914 0.195 0.000 2.630 177 V HA 0.703 5.376 4.120 0.922 0.000 0.305 177 V C -0.235 175.922 176.094 0.106 0.000 1.046 177 V CA -1.067 61.316 62.300 0.139 0.000 0.934 177 V CB 1.284 33.149 31.823 0.070 0.000 1.003 177 V HN 0.843 nan 8.190 nan 0.000 0.451 178 L N 3.948 125.177 121.223 0.010 0.000 2.265 178 L HA 0.522 5.415 4.340 0.922 0.000 0.288 178 L C 0.198 176.965 176.870 -0.172 0.000 1.058 178 L CA 0.361 55.049 54.840 -0.254 0.000 0.809 178 L CB 0.845 42.746 42.059 -0.262 0.000 1.179 178 L HN 0.924 nan 8.230 nan 0.000 0.429 179 Q N 1.840 121.518 119.800 -0.203 0.000 2.212 179 Q HA 0.288 5.182 4.340 0.922 0.000 0.238 179 Q C 1.272 177.199 176.000 -0.122 0.000 0.955 179 Q CA 0.157 55.889 55.803 -0.119 0.000 0.906 179 Q CB 1.122 29.806 28.738 -0.091 0.000 1.215 179 Q HN 0.807 nan 8.270 nan 0.000 0.478 180 S N -0.336 115.315 115.700 -0.081 0.000 2.420 180 S HA -0.223 4.801 4.470 0.922 0.000 0.237 180 S C 1.760 176.309 174.600 -0.085 0.000 1.023 180 S CA 1.500 59.656 58.200 -0.073 0.000 0.991 180 S CB -0.497 62.673 63.200 -0.050 0.000 0.792 180 S HN 0.695 nan 8.310 nan 0.000 0.488 181 S N 0.820 116.465 115.700 -0.092 0.000 2.547 181 S HA 0.317 5.340 4.470 0.922 0.000 0.235 181 S C 1.741 176.259 174.600 -0.137 0.000 0.980 181 S CA 0.661 58.803 58.200 -0.096 0.000 0.941 181 S CB -0.957 62.196 63.200 -0.077 0.000 0.763 181 S HN 1.523 nan 8.310 nan 0.000 0.532 182 G N 0.398 109.095 108.800 -0.170 0.000 2.179 182 G HA2 -0.225 4.289 3.960 0.922 0.000 0.260 182 G HA3 -0.225 4.289 3.960 0.922 0.000 0.260 182 G C -0.097 174.642 174.900 -0.269 0.000 0.977 182 G CA 0.388 45.353 45.100 -0.224 0.000 0.641 182 G HN 0.555 nan 8.290 nan 0.000 0.533 183 L N -0.408 120.673 121.223 -0.235 0.000 2.344 183 L HA 0.720 5.614 4.340 0.922 0.000 0.272 183 L C 0.440 177.101 176.870 -0.349 0.000 1.035 183 L CA -1.524 53.204 54.840 -0.187 0.000 0.807 183 L CB 0.977 42.987 42.059 -0.081 0.000 1.237 183 L HN 0.076 nan 8.230 nan 0.000 0.442 184 Y N 0.066 120.159 120.300 -0.345 0.000 2.403 184 Y HA 0.511 5.095 4.550 0.056 0.000 0.323 184 Y C 0.440 176.058 175.900 -0.471 0.000 1.226 184 Y CA -0.229 57.575 58.100 -0.495 0.000 1.235 184 Y CB 1.914 39.868 38.460 -0.842 0.000 1.248 184 Y HN 0.448 nan 8.280 nan 0.000 0.489 185 S N 2.125 117.830 115.700 0.008 0.000 2.548 185 S HA 0.794 5.818 4.470 0.922 0.000 0.276 185 S C -1.815 172.930 174.600 0.242 0.000 1.129 185 S CA -0.642 57.650 58.200 0.153 0.000 0.931 185 S CB 0.538 63.800 63.200 0.104 0.000 1.068 185 S HN 0.578 nan 8.310 nan 0.000 0.480 186 L N 1.250 122.659 121.223 0.309 0.000 2.409 186 L HA 0.909 5.803 4.340 0.922 0.000 0.255 186 L C -0.607 176.405 176.870 0.236 0.000 1.027 186 L CA -0.518 54.481 54.840 0.266 0.000 0.834 186 L CB 1.492 43.730 42.059 0.298 0.000 1.426 186 L HN 0.420 nan 8.230 nan 0.000 0.411 187 S N 0.195 116.053 115.700 0.263 0.000 2.537 187 S HA 0.787 5.810 4.470 0.922 0.000 0.301 187 S C -0.743 174.114 174.600 0.427 0.000 1.092 187 S CA -0.547 57.828 58.200 0.292 0.000 1.048 187 S CB 1.538 64.861 63.200 0.205 0.000 1.053 187 S HN 0.829 nan 8.310 nan 0.000 0.501 188 S N 1.916 117.849 115.700 0.389 0.000 2.519 188 S HA 0.758 5.781 4.470 0.922 0.000 0.309 188 S C -0.655 174.250 174.600 0.508 0.000 1.100 188 S CA -0.610 57.863 58.200 0.455 0.000 1.059 188 S CB 0.479 63.951 63.200 0.453 0.000 1.008 188 S HN 0.702 nan 8.310 nan 0.000 0.478 189 V N 2.321 122.444 119.914 0.349 0.000 3.074 189 V HA 1.007 5.681 4.120 0.922 0.000 0.314 189 V C -0.798 175.172 176.094 -0.207 0.000 1.117 189 V CA -0.712 61.666 62.300 0.129 0.000 1.014 189 V CB 1.555 33.507 31.823 0.216 0.000 1.057 189 V HN 0.727 nan 8.190 nan 0.000 0.438 190 V N 1.729 121.396 119.914 -0.412 0.000 2.932 190 V HA 0.791 5.465 4.120 0.922 0.000 0.307 190 V C -0.198 175.676 176.094 -0.368 0.000 1.147 190 V CA 0.531 62.515 62.300 -0.526 0.000 0.951 190 V CB 2.651 33.901 31.823 -0.956 0.000 1.031 190 V HN 1.493 nan 8.190 nan 0.000 0.426 191 T N 3.454 117.849 114.554 -0.265 0.000 2.859 191 T HA 0.854 5.757 4.350 0.922 0.000 0.281 191 T C -0.485 174.091 174.700 -0.206 0.000 1.005 191 T CA -0.302 61.682 62.100 -0.194 0.000 1.025 191 T CB 1.443 70.251 68.868 -0.099 0.000 0.977 191 T HN 1.621 nan 8.240 nan 0.000 0.458 192 V N -1.247 118.552 119.914 -0.192 0.000 3.147 192 V HA 0.810 5.484 4.120 0.922 0.000 0.306 192 V C -3.119 172.926 176.094 -0.082 0.000 1.209 192 V CA -3.051 59.158 62.300 -0.150 0.000 1.023 192 V CB 1.862 33.529 31.823 -0.259 0.000 1.059 192 V HN 0.757 nan 8.190 nan 0.000 0.435 193 P HA 0.167 nan 4.420 nan 0.000 0.271 193 P C 1.064 178.362 177.300 -0.003 0.000 1.216 193 P CA 0.606 63.699 63.100 -0.012 0.000 0.771 193 P CB 1.364 33.068 31.700 0.006 0.000 0.864 194 S N 2.107 117.803 115.700 -0.007 0.000 2.400 194 S HA -0.203 4.820 4.470 0.922 0.000 0.232 194 S C 1.826 176.439 174.600 0.022 0.000 1.025 194 S CA 1.645 59.845 58.200 0.000 0.000 0.993 194 S CB -1.531 61.668 63.200 -0.002 0.000 0.808 194 S HN 0.575 nan 8.310 nan 0.000 0.478 195 S N 2.282 117.996 115.700 0.023 0.000 2.442 195 S HA -0.115 4.909 4.470 0.922 0.000 0.236 195 S C 1.952 176.582 174.600 0.049 0.000 1.007 195 S CA 1.161 59.379 58.200 0.030 0.000 0.965 195 S CB -0.982 62.231 63.200 0.022 0.000 0.773 195 S HN 0.858 nan 8.310 nan 0.000 0.504 196 S N 1.579 117.322 115.700 0.072 0.000 2.496 196 S HA 0.201 5.224 4.470 0.922 0.000 0.224 196 S C 1.724 176.428 174.600 0.173 0.000 0.996 196 S CA 0.154 58.425 58.200 0.118 0.000 0.927 196 S CB -0.764 62.540 63.200 0.174 0.000 0.774 196 S HN 0.531 nan 8.310 nan 0.000 0.524 197 L N 1.288 122.601 121.223 0.151 0.000 2.127 197 L HA 0.003 4.897 4.340 0.922 0.000 0.211 197 L C 2.923 179.865 176.870 0.120 0.000 1.089 197 L CA 1.197 56.137 54.840 0.168 0.000 0.757 197 L CB -1.215 40.899 42.059 0.092 0.000 0.899 197 L HN 0.540 nan 8.230 nan 0.000 0.434 198 G N -0.496 108.351 108.800 0.078 0.000 2.433 198 G HA2 -0.223 4.290 3.960 0.922 0.000 0.216 198 G HA3 -0.223 4.290 3.960 0.922 0.000 0.216 198 G C 1.567 176.492 174.900 0.041 0.000 1.186 198 G CA 1.381 46.512 45.100 0.052 0.000 0.779 198 G HN 0.322 nan 8.290 nan 0.000 0.543 199 T N -0.707 113.868 114.554 0.035 0.000 3.031 199 T HA 0.151 5.055 4.350 0.922 0.000 0.254 199 T C 0.984 175.663 174.700 -0.034 0.000 1.060 199 T CA 0.657 62.760 62.100 0.006 0.000 1.135 199 T CB 0.178 69.051 68.868 0.008 0.000 0.896 199 T HN 0.296 nan 8.240 nan 0.000 0.472 200 Q N 1.626 121.388 119.800 -0.064 0.000 2.282 200 Q HA 0.407 5.300 4.340 0.922 0.000 0.260 200 Q C -1.009 174.740 176.000 -0.418 0.000 0.964 200 Q CA -0.197 55.459 55.803 -0.245 0.000 0.880 200 Q CB 1.275 29.830 28.738 -0.305 0.000 1.286 200 Q HN 0.011 nan 8.270 nan 0.000 0.445 201 T N 4.281 118.594 114.554 -0.402 0.000 2.856 201 T HA 0.388 5.292 4.350 0.922 0.000 0.292 201 T C -1.049 173.358 174.700 -0.488 0.000 0.980 201 T CA 0.148 62.071 62.100 -0.295 0.000 1.091 201 T CB 0.123 68.918 68.868 -0.121 0.000 0.936 201 T HN 0.416 nan 8.240 nan 0.000 0.503 202 Y N 2.709 123.091 120.300 0.136 0.000 2.338 202 Y HA 0.571 5.675 4.550 0.922 0.000 0.328 202 Y C 0.009 176.076 175.900 0.278 0.000 0.965 202 Y CA -0.867 57.386 58.100 0.254 0.000 1.208 202 Y CB 0.924 39.535 38.460 0.251 0.000 1.132 202 Y HN 0.442 nan 8.280 nan 0.000 0.469 203 I N 3.974 124.750 120.570 0.343 0.000 2.466 203 I HA 0.370 5.093 4.170 0.922 0.000 0.289 203 I C -0.526 175.466 176.117 -0.208 0.000 1.026 203 I CA -0.902 60.443 61.300 0.074 0.000 1.078 203 I CB 1.351 39.361 38.000 0.016 0.000 1.249 203 I HN 0.665 nan 8.210 nan 0.000 0.429 204 c N 4.254 122.483 118.600 -0.618 0.000 2.388 204 c HA 0.548 5.672 4.570 0.922 0.000 0.362 204 c C -0.265 173.514 174.090 -0.519 0.000 1.266 204 c CA -0.753 54.928 56.329 -1.081 0.000 2.028 204 c CB 0.140 41.773 42.510 -1.460 0.000 2.440 204 c HN 0.694 nan 8.230 nan 0.000 0.547 205 N N 3.028 121.470 118.700 -0.429 0.000 2.469 205 N HA 0.420 5.714 4.740 0.922 0.000 0.253 205 N C -1.039 174.336 175.510 -0.225 0.000 0.970 205 N CA -0.236 52.668 53.050 -0.244 0.000 0.940 205 N CB 1.918 40.310 38.487 -0.158 0.000 1.128 205 N HN 0.634 nan 8.380 nan 0.000 0.503 206 V N 2.445 122.242 119.914 -0.194 0.000 2.398 206 V HA 0.313 4.986 4.120 0.922 0.000 0.286 206 V C 0.012 176.029 176.094 -0.128 0.000 1.026 206 V CA -0.750 61.445 62.300 -0.174 0.000 0.868 206 V CB 1.400 33.111 31.823 -0.186 0.000 0.982 206 V HN 0.600 nan 8.190 nan 0.000 0.443 207 N N 2.298 120.930 118.700 -0.113 0.000 2.399 207 N HA 0.292 5.586 4.740 0.922 0.000 0.284 207 N C -0.914 174.563 175.510 -0.055 0.000 1.025 207 N CA -0.484 52.520 53.050 -0.077 0.000 0.885 207 N CB 1.147 39.590 38.487 -0.072 0.000 1.339 207 N HN 0.804 nan 8.380 nan 0.000 0.487 208 H N 4.021 122.999 119.070 -0.153 0.000 2.632 208 H HA 0.239 5.337 4.556 0.903 0.000 0.258 208 H C 0.264 175.535 175.328 -0.095 0.000 1.278 208 H CA -0.280 55.671 56.048 -0.162 0.000 1.352 208 H CB 0.737 30.395 29.762 -0.174 0.000 1.418 208 H HN 0.585 nan 8.280 nan 0.000 0.513 209 K N 2.672 122.920 120.400 -0.254 0.000 2.063 209 K HA -0.103 4.771 4.320 0.922 0.000 0.208 209 K C -0.993 175.426 176.600 -0.302 0.000 1.048 209 K CA 1.313 57.468 56.287 -0.220 0.000 0.928 209 K CB -0.643 31.764 32.500 -0.156 0.000 0.713 209 K HN 0.462 nan 8.250 nan 0.000 0.442 210 P HA -0.172 nan 4.420 nan 0.000 0.217 210 P C 1.078 178.235 177.300 -0.239 0.000 1.148 210 P CA 1.604 64.473 63.100 -0.384 0.000 0.828 210 P CB 0.057 31.466 31.700 -0.486 0.000 0.783 211 S N -3.075 112.475 115.700 -0.250 0.000 2.554 211 S HA 0.138 5.162 4.470 0.922 0.000 0.226 211 S C 0.459 175.063 174.600 0.008 0.000 0.980 211 S CA -0.312 57.898 58.200 0.017 0.000 0.939 211 S CB -1.251 62.105 63.200 0.261 0.000 0.832 211 S HN 0.079 nan 8.310 nan 0.000 0.486 212 N N 1.053 119.720 118.700 -0.055 0.000 2.716 212 N HA -0.132 5.161 4.740 0.922 0.000 0.250 212 N C -1.069 174.439 175.510 -0.004 0.000 1.033 212 N CA 1.013 54.043 53.050 -0.034 0.000 0.727 212 N CB -1.640 36.832 38.487 -0.025 0.000 0.950 212 N HN 0.418 nan 8.380 nan 0.000 0.541 213 T N 0.682 115.250 114.554 0.024 0.000 2.771 213 T HA 0.389 5.292 4.350 0.922 0.000 0.281 213 T C 0.202 174.900 174.700 -0.003 0.000 0.982 213 T CA -0.420 61.696 62.100 0.027 0.000 0.978 213 T CB 1.706 70.614 68.868 0.067 0.000 0.930 213 T HN 0.049 nan 8.240 nan 0.000 0.447 214 K N 2.250 122.635 120.400 -0.025 0.000 2.345 214 K HA 0.713 5.586 4.320 0.922 0.000 0.255 214 K C -1.296 175.270 176.600 -0.057 0.000 0.934 214 K CA -0.756 55.503 56.287 -0.047 0.000 0.801 214 K CB 2.072 34.544 32.500 -0.045 0.000 1.137 214 K HN 0.300 nan 8.250 nan 0.000 0.424 215 V N 2.792 122.657 119.914 -0.082 0.000 2.638 215 V HA 0.262 4.935 4.120 0.922 0.000 0.306 215 V C -1.062 174.967 176.094 -0.108 0.000 1.052 215 V CA -1.000 61.245 62.300 -0.091 0.000 0.885 215 V CB 2.033 33.789 31.823 -0.112 0.000 0.999 215 V HN 0.726 nan 8.190 nan 0.000 0.424 216 D N 3.709 124.055 120.400 -0.091 0.000 2.303 216 D HA 0.427 5.621 4.640 0.922 0.000 0.236 216 D C -0.420 175.827 176.300 -0.089 0.000 1.068 216 D CA -0.519 53.421 54.000 -0.100 0.000 0.830 216 D CB 2.389 43.146 40.800 -0.071 0.000 1.109 216 D HN 0.394 nan 8.370 nan 0.000 0.496 217 K N 1.994 122.323 120.400 -0.118 0.000 2.425 217 K HA 0.206 5.080 4.320 0.922 0.000 0.259 217 K C -0.622 175.956 176.600 -0.037 0.000 0.978 217 K CA -0.737 55.505 56.287 -0.076 0.000 0.883 217 K CB 1.099 33.544 32.500 -0.091 0.000 1.110 217 K HN 0.093 nan 8.250 nan 0.000 0.436 218 K N 3.337 123.747 120.400 0.016 0.000 2.276 218 K HA 0.291 5.164 4.320 0.922 0.000 0.283 218 K C -1.078 175.592 176.600 0.116 0.000 1.044 218 K CA -0.586 55.744 56.287 0.072 0.000 0.944 218 K CB 0.803 33.338 32.500 0.059 0.000 1.012 218 K HN 0.371 nan 8.250 nan 0.000 0.472 219 V N 4.962 124.995 119.914 0.198 0.000 2.334 219 V HA 0.253 4.927 4.120 0.922 0.000 0.281 219 V C -0.463 175.757 176.094 0.211 0.000 1.016 219 V CA -0.652 61.778 62.300 0.216 0.000 0.832 219 V CB 1.168 33.176 31.823 0.308 0.000 0.999 219 V HN 0.854 nan 8.190 nan 0.000 0.439 220 E N 4.937 125.226 120.200 0.149 0.000 2.221 220 E HA 0.480 5.384 4.350 0.922 0.000 0.268 220 E C -2.537 174.122 176.600 0.099 0.000 0.933 220 E CA -2.140 54.336 56.400 0.127 0.000 0.809 220 E CB 1.901 31.658 29.700 0.095 0.000 1.190 220 E HN 0.426 nan 8.360 nan 0.000 0.406 221 P HA -0.127 nan 4.420 nan 0.000 0.263 221 P C -0.929 176.403 177.300 0.053 0.000 1.168 221 P CA 0.604 63.741 63.100 0.062 0.000 0.759 221 P CB 0.325 32.059 31.700 0.056 0.000 0.782 222 K N 2.623 123.049 120.400 0.044 0.000 2.315 222 K HA 0.118 4.991 4.320 0.922 0.000 0.291 222 K C 0.137 176.755 176.600 0.030 0.000 1.074 222 K CA -0.107 56.202 56.287 0.038 0.000 0.936 222 K CB 0.018 32.538 32.500 0.032 0.000 1.049 222 K HN 0.273 nan 8.250 nan 0.000 0.471 223 S N 4.626 120.344 115.700 0.030 0.000 2.643 223 S HA -0.052 4.971 4.470 0.922 0.000 0.329 223 S C 0.244 174.856 174.600 0.019 0.000 1.193 223 S CA -0.554 57.661 58.200 0.025 0.000 1.293 223 S CB -0.826 62.389 63.200 0.025 0.000 1.205 223 S HN 0.665 nan 8.310 nan 0.000 0.550 224 C N 0.000 119.310 119.300 0.017 0.000 2.653 224 C HA 0.000 5.013 4.460 0.922 0.000 0.325 224 C CA 0.000 59.026 59.018 0.013 0.000 1.963 224 C CB 0.000 27.747 27.740 0.012 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568