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 3ij6_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTKIDAYAHI LPAKYYQKML SVEPNIPNMF PFIKIKTLMD LDERLTKWPD DATA SEQUENCE QNTKQVISLA NISPEDFTDS KTSAELCQSA NEELSNLVDQ HPGKFAGAVA DATA SEQUENCE ILPMNNIESA CKVISSIKDD ENLVGAQIFT RHLGKSIADK EFRPVLAQAA DATA SEQUENCE KLHVPLWMHP VFDARKPDNN LVFSWEYELS QAMLQLVQSD LFQDYPNLKI DATA SEQUENCE LVHHAGAMVP FFSGRIDHIL DEKHAQDFKK FYVDTAILGN TPALQLAIDY DATA SEQUENCE YGIDHVLFGT DAPFAVMPSG ADQIITQAIN DLTISDKDKQ KIFHDNYYSL DATA SEQUENCE IKE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.811 176.870 -0.098 0.000 1.165 2 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 2 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 3 T N 2.329 116.846 114.554 -0.061 0.000 2.794 3 T HA 0.292 4.635 4.350 -0.011 0.000 0.296 3 T C -0.153 174.626 174.700 0.130 0.000 0.949 3 T CA 0.132 62.261 62.100 0.047 0.000 1.101 3 T CB 0.466 69.415 68.868 0.135 0.000 0.905 3 T HN -0.005 nan 8.240 nan 0.000 0.516 4 K N 4.584 125.042 120.400 0.096 0.000 2.130 4 K HA 0.492 4.806 4.320 -0.011 0.000 0.268 4 K C -0.448 176.331 176.600 0.297 0.000 0.983 4 K CA -0.912 55.462 56.287 0.145 0.000 0.893 4 K CB 1.176 33.604 32.500 -0.120 0.000 1.066 4 K HN 0.459 nan 8.250 nan 0.000 0.450 5 I N 2.645 123.424 120.570 0.349 0.000 2.354 5 I HA 0.064 4.228 4.170 -0.011 0.000 0.286 5 I C -0.295 175.989 176.117 0.278 0.000 1.007 5 I CA -0.706 60.686 61.300 0.154 0.000 1.167 5 I CB 1.036 38.895 38.000 -0.234 0.000 1.320 5 I HN 0.593 nan 8.210 nan 0.000 0.458 6 D N 5.822 126.339 120.400 0.195 0.000 2.402 6 D HA 0.295 4.928 4.640 -0.011 0.000 0.235 6 D C 0.939 177.161 176.300 -0.129 0.000 1.226 6 D CA -0.085 53.866 54.000 -0.082 0.000 0.918 6 D CB 1.302 42.036 40.800 -0.110 0.000 1.043 6 D HN 0.627 nan 8.370 nan 0.000 0.506 7 A N 4.057 126.813 122.820 -0.107 0.000 2.206 7 A HA -0.031 4.282 4.320 -0.011 0.000 0.211 7 A C 0.455 178.127 177.584 0.147 0.000 1.158 7 A CA 0.298 52.331 52.037 -0.006 0.000 0.761 7 A CB -0.162 18.884 19.000 0.076 0.000 0.801 7 A HN 0.664 nan 8.150 nan 0.000 0.473 8 Y N -0.453 119.820 120.300 -0.045 0.000 2.563 8 Y HA 0.502 5.046 4.550 -0.010 0.000 0.351 8 Y C -0.041 175.675 175.900 -0.306 0.000 1.087 8 Y CA -0.675 57.355 58.100 -0.117 0.000 1.272 8 Y CB 0.751 39.168 38.460 -0.070 0.000 1.095 8 Y HN 0.250 nan 8.280 nan 0.000 0.620 9 A N 3.049 125.771 122.820 -0.162 0.000 2.384 9 A HA 0.765 5.078 4.320 -0.011 0.000 0.312 9 A C -1.418 175.928 177.584 -0.397 0.000 1.113 9 A CA -0.569 51.315 52.037 -0.256 0.000 0.779 9 A CB 1.248 20.162 19.000 -0.143 0.000 1.307 9 A HN 0.653 nan 8.150 nan 0.000 0.436 10 H N -0.166 118.895 119.070 -0.014 0.000 2.670 10 H HA 0.750 5.299 4.556 -0.011 0.000 0.361 10 H C -1.201 174.067 175.328 -0.099 0.000 1.169 10 H CA -0.368 55.659 56.048 -0.034 0.000 1.198 10 H CB 2.067 31.888 29.762 0.098 0.000 1.700 10 H HN 0.654 nan 8.280 nan 0.000 0.542 11 I N 1.556 122.151 120.570 0.041 0.000 2.841 11 I HA 0.133 4.296 4.170 -0.011 0.000 0.298 11 I C -1.711 174.417 176.117 0.018 0.000 1.304 11 I CA -0.788 60.498 61.300 -0.024 0.000 1.019 11 I CB 2.118 40.046 38.000 -0.120 0.000 1.282 11 I HN 0.199 nan 8.210 nan 0.000 0.432 12 L N 8.317 129.554 121.223 0.023 0.000 2.384 12 L HA 0.539 4.873 4.340 -0.011 0.000 0.261 12 L C -2.351 174.571 176.870 0.086 0.000 1.024 12 L CA -2.129 52.761 54.840 0.083 0.000 0.899 12 L CB 0.598 42.656 42.059 -0.002 0.000 1.243 12 L HN 0.291 nan 8.230 nan 0.000 0.449 13 P HA 0.080 nan 4.420 nan 0.000 0.263 13 P C 0.625 178.034 177.300 0.182 0.000 1.195 13 P CA 0.113 63.278 63.100 0.109 0.000 0.762 13 P CB 0.917 32.664 31.700 0.079 0.000 0.799 14 A N 5.293 128.191 122.820 0.131 0.000 1.884 14 A HA -0.297 4.016 4.320 -0.011 0.000 0.219 14 A C 1.845 179.526 177.584 0.161 0.000 1.197 14 A CA 1.960 54.085 52.037 0.147 0.000 0.637 14 A CB -1.010 18.051 19.000 0.102 0.000 0.827 14 A HN 0.532 nan 8.150 nan 0.000 0.450 15 K N -2.082 118.398 120.400 0.133 0.000 2.097 15 K HA -0.133 4.180 4.320 -0.011 0.000 0.205 15 K C 2.006 178.681 176.600 0.126 0.000 1.050 15 K CA 1.559 57.910 56.287 0.107 0.000 0.938 15 K CB -0.348 32.206 32.500 0.090 0.000 0.718 15 K HN 0.642 nan 8.250 nan 0.000 0.442 16 Y N 0.278 120.614 120.300 0.060 0.000 2.200 16 Y HA -0.284 4.259 4.550 -0.011 0.000 0.290 16 Y C 2.190 178.140 175.900 0.083 0.000 1.137 16 Y CA 1.252 59.387 58.100 0.058 0.000 1.163 16 Y CB -0.466 38.028 38.460 0.056 0.000 0.988 16 Y HN 0.094 nan 8.280 nan 0.000 0.518 17 Y N 0.969 121.189 120.300 -0.134 0.000 2.181 17 Y HA -0.220 4.323 4.550 -0.011 0.000 0.288 17 Y C 2.272 178.055 175.900 -0.195 0.000 1.146 17 Y CA 2.064 60.035 58.100 -0.217 0.000 1.164 17 Y CB -0.448 37.983 38.460 -0.048 0.000 0.982 17 Y HN 0.173 nan 8.280 nan 0.000 0.515 18 Q N 0.624 120.317 119.800 -0.178 0.000 2.119 18 Q HA -0.156 4.177 4.340 -0.011 0.000 0.201 18 Q C 2.124 177.986 176.000 -0.230 0.000 0.972 18 Q CA 1.498 57.167 55.803 -0.223 0.000 0.847 18 Q CB -0.312 28.384 28.738 -0.070 0.000 0.903 18 Q HN 0.529 nan 8.270 nan 0.000 0.433 19 K N -0.257 120.028 120.400 -0.192 0.000 2.097 19 K HA -0.028 4.286 4.320 -0.011 0.000 0.206 19 K C 1.971 178.419 176.600 -0.252 0.000 1.049 19 K CA 0.854 57.038 56.287 -0.171 0.000 0.933 19 K CB 0.029 32.470 32.500 -0.099 0.000 0.717 19 K HN 0.154 nan 8.250 nan 0.000 0.442 20 M N 0.487 119.843 119.600 -0.406 0.000 2.349 20 M HA -0.040 4.434 4.480 -0.011 0.000 0.266 20 M C 2.039 178.094 176.300 -0.408 0.000 1.076 20 M CA 1.190 56.236 55.300 -0.423 0.000 1.126 20 M CB -0.551 31.723 32.600 -0.543 0.000 1.392 20 M HN 0.138 nan 8.290 nan 0.000 0.440 21 L N -0.601 120.342 121.223 -0.467 0.000 2.093 21 L HA -0.167 4.167 4.340 -0.011 0.000 0.208 21 L C 2.360 179.077 176.870 -0.256 0.000 1.085 21 L CA 0.870 55.468 54.840 -0.403 0.000 0.755 21 L CB -0.590 41.194 42.059 -0.458 0.000 0.904 21 L HN 0.242 nan 8.230 nan 0.000 0.435 22 S N -0.792 114.780 115.700 -0.212 0.000 2.423 22 S HA -0.099 4.364 4.470 -0.011 0.000 0.231 22 S C 1.947 176.472 174.600 -0.125 0.000 1.014 22 S CA 0.786 58.902 58.200 -0.141 0.000 0.965 22 S CB 0.012 63.146 63.200 -0.109 0.000 0.785 22 S HN 0.166 nan 8.310 nan 0.000 0.495 23 V N 0.453 120.275 119.914 -0.153 0.000 2.331 23 V HA 0.092 4.206 4.120 -0.011 0.000 0.242 23 V C 0.731 176.732 176.094 -0.156 0.000 1.034 23 V CA 1.009 63.235 62.300 -0.124 0.000 1.027 23 V CB -0.132 31.627 31.823 -0.108 0.000 0.667 23 V HN 0.301 nan 8.190 nan 0.000 0.457 24 E N -0.740 119.307 120.200 -0.256 0.000 2.316 24 E HA 0.333 4.676 4.350 -0.011 0.000 0.254 24 E C -2.328 174.132 176.600 -0.232 0.000 0.902 24 E CA -2.175 54.068 56.400 -0.263 0.000 0.801 24 E CB 2.030 31.461 29.700 -0.448 0.000 1.270 24 E HN 0.074 nan 8.360 nan 0.000 0.414 25 P HA 0.022 nan 4.420 nan 0.000 0.229 25 P C 0.324 177.563 177.300 -0.101 0.000 1.160 25 P CA 0.449 63.473 63.100 -0.127 0.000 0.777 25 P CB 0.379 32.025 31.700 -0.090 0.000 0.814 26 N N -0.724 117.917 118.700 -0.099 0.000 2.515 26 N HA 0.056 4.790 4.740 -0.011 0.000 0.191 26 N C 1.472 176.948 175.510 -0.057 0.000 1.182 26 N CA 0.219 53.226 53.050 -0.071 0.000 0.879 26 N CB -0.674 37.777 38.487 -0.061 0.000 0.984 26 N HN 0.217 nan 8.380 nan 0.000 0.453 27 I N 1.381 121.915 120.570 -0.059 0.000 2.163 27 I HA -0.195 3.968 4.170 -0.011 0.000 0.243 27 I C -0.705 175.501 176.117 0.149 0.000 1.085 27 I CA 1.330 62.674 61.300 0.073 0.000 1.347 27 I CB -0.937 37.045 38.000 -0.030 0.000 1.044 27 I HN 0.052 nan 8.210 nan 0.000 0.408 28 P HA -0.056 nan 4.420 nan 0.000 0.221 28 P C 0.760 178.074 177.300 0.023 0.000 1.150 28 P CA 1.229 64.375 63.100 0.076 0.000 0.800 28 P CB -0.124 31.621 31.700 0.074 0.000 0.787 29 N N -0.861 117.835 118.700 -0.006 0.000 2.135 29 N HA -0.035 4.699 4.740 -0.011 0.000 0.186 29 N C 1.668 177.130 175.510 -0.080 0.000 1.027 29 N CA 1.337 54.366 53.050 -0.035 0.000 0.849 29 N CB -0.853 37.611 38.487 -0.039 0.000 1.002 29 N HN 0.126 nan 8.380 nan 0.000 0.425 30 M N -0.757 118.755 119.600 -0.147 0.000 2.254 30 M HA 0.053 4.526 4.480 -0.011 0.000 0.265 30 M C -0.403 175.600 176.300 -0.495 0.000 1.066 30 M CA 0.944 56.037 55.300 -0.345 0.000 1.123 30 M CB 0.077 32.374 32.600 -0.506 0.000 1.388 30 M HN -0.053 nan 8.290 nan 0.000 0.425 31 F N 0.811 120.705 119.950 -0.092 0.000 2.325 31 F HA 0.297 4.818 4.527 -0.010 0.000 0.369 31 F C -1.622 173.965 175.800 -0.356 0.000 1.095 31 F CA -2.507 55.311 58.000 -0.302 0.000 1.082 31 F CB 0.308 38.969 39.000 -0.564 0.000 1.289 31 F HN -0.095 nan 8.300 nan 0.000 0.462 32 P HA -0.142 nan 4.420 nan 0.000 0.225 32 P C 1.321 178.686 177.300 0.108 0.000 1.156 32 P CA 1.029 64.162 63.100 0.056 0.000 0.787 32 P CB -0.188 31.595 31.700 0.138 0.000 0.802 33 F N -2.270 117.837 119.950 0.262 0.000 2.771 33 F HA 0.143 4.663 4.527 -0.012 0.000 0.299 33 F C 1.653 177.577 175.800 0.206 0.000 1.177 33 F CA -0.174 57.998 58.000 0.286 0.000 1.450 33 F CB -1.682 37.583 39.000 0.443 0.000 1.114 33 F HN -0.291 nan 8.300 nan 0.000 0.587 34 I N 2.185 122.741 120.570 -0.023 0.000 2.454 34 I HA -0.250 3.914 4.170 -0.011 0.000 0.254 34 I C 2.551 178.680 176.117 0.020 0.000 1.156 34 I CA 1.293 62.572 61.300 -0.035 0.000 1.433 34 I CB -0.677 37.284 38.000 -0.064 0.000 1.082 34 I HN 0.278 nan 8.210 nan 0.000 0.432 35 K N 0.824 121.262 120.400 0.064 0.000 2.280 35 K HA -0.073 4.240 4.320 -0.011 0.000 0.202 35 K C 0.757 177.392 176.600 0.058 0.000 1.047 35 K CA 0.961 57.283 56.287 0.059 0.000 0.942 35 K CB -0.564 31.978 32.500 0.070 0.000 0.739 35 K HN 0.196 nan 8.250 nan 0.000 0.457 36 I N 3.918 124.539 120.570 0.085 0.000 2.574 36 I HA -0.047 4.116 4.170 -0.011 0.000 0.291 36 I C 1.344 177.460 176.117 -0.001 0.000 1.131 36 I CA -0.135 61.193 61.300 0.046 0.000 1.352 36 I CB 0.651 38.678 38.000 0.045 0.000 1.431 36 I HN 0.272 nan 8.210 nan 0.000 0.543 37 K N 3.097 123.495 120.400 -0.003 0.000 2.217 37 K HA -0.096 4.217 4.320 -0.011 0.000 0.202 37 K C 1.532 178.120 176.600 -0.019 0.000 1.051 37 K CA 1.414 57.694 56.287 -0.011 0.000 0.952 37 K CB -0.446 32.056 32.500 0.004 0.000 0.736 37 K HN 0.661 nan 8.250 nan 0.000 0.453 38 T N -0.282 114.255 114.554 -0.028 0.000 3.035 38 T HA -0.051 4.292 4.350 -0.011 0.000 0.268 38 T C 1.757 176.427 174.700 -0.049 0.000 1.109 38 T CA 0.449 62.532 62.100 -0.028 0.000 1.119 38 T CB -0.107 68.735 68.868 -0.044 0.000 0.900 38 T HN 0.135 nan 8.240 nan 0.000 0.503 39 L N 1.001 122.173 121.223 -0.084 0.000 2.131 39 L HA 0.304 4.637 4.340 -0.011 0.000 0.206 39 L C 2.276 179.108 176.870 -0.064 0.000 1.087 39 L CA 1.580 56.361 54.840 -0.097 0.000 0.767 39 L CB -0.416 41.578 42.059 -0.108 0.000 0.917 39 L HN 0.486 nan 8.230 nan 0.000 0.441 40 M N -3.581 115.971 119.600 -0.079 0.000 2.338 40 M HA 0.333 4.806 4.480 -0.011 0.000 0.276 40 M C -0.396 175.883 176.300 -0.036 0.000 1.057 40 M CA 0.051 55.289 55.300 -0.103 0.000 1.079 40 M CB 0.099 32.540 32.600 -0.265 0.000 1.547 40 M HN 0.022 nan 8.290 nan 0.000 0.549 41 D N 2.015 122.407 120.400 -0.014 0.000 2.441 41 D HA 0.307 4.940 4.640 -0.011 0.000 0.231 41 D C 0.514 176.832 176.300 0.031 0.000 1.073 41 D CA -0.405 53.603 54.000 0.014 0.000 0.850 41 D CB 1.719 42.527 40.800 0.013 0.000 1.062 41 D HN 0.126 nan 8.370 nan 0.000 0.524 42 L N 4.264 125.510 121.223 0.038 0.000 2.046 42 L HA -0.078 4.255 4.340 -0.011 0.000 0.208 42 L C 1.737 178.625 176.870 0.030 0.000 1.077 42 L CA 1.944 56.810 54.840 0.044 0.000 0.747 42 L CB -0.448 41.625 42.059 0.023 0.000 0.896 42 L HN 0.606 nan 8.230 nan 0.000 0.432 43 D N -1.340 119.074 120.400 0.023 0.000 2.178 43 D HA -0.277 4.357 4.640 -0.011 0.000 0.202 43 D C 1.831 178.152 176.300 0.035 0.000 0.974 43 D CA 1.213 55.225 54.000 0.020 0.000 0.841 43 D CB -0.219 40.596 40.800 0.024 0.000 0.953 43 D HN 0.475 nan 8.370 nan 0.000 0.478 44 E N 1.299 121.523 120.200 0.039 0.000 2.051 44 E HA -0.173 4.170 4.350 -0.011 0.000 0.192 44 E C 2.319 178.959 176.600 0.067 0.000 0.991 44 E CA 1.039 57.464 56.400 0.043 0.000 0.799 44 E CB -0.188 29.529 29.700 0.029 0.000 0.748 44 E HN 0.208 nan 8.360 nan 0.000 0.449 45 R N -0.194 120.358 120.500 0.087 0.000 2.083 45 R HA -0.119 4.214 4.340 -0.011 0.000 0.237 45 R C 2.313 178.780 176.300 0.278 0.000 1.137 45 R CA 1.623 57.815 56.100 0.153 0.000 0.951 45 R CB -0.277 30.140 30.300 0.195 0.000 0.851 45 R HN 0.272 nan 8.270 nan 0.000 0.434 46 L N -0.683 120.652 121.223 0.188 0.000 2.109 46 L HA -0.081 4.252 4.340 -0.011 0.000 0.207 46 L C 2.346 179.283 176.870 0.113 0.000 1.086 46 L CA 1.266 56.176 54.840 0.118 0.000 0.760 46 L CB -0.552 41.451 42.059 -0.093 0.000 0.910 46 L HN 0.239 nan 8.230 nan 0.000 0.437 47 T N -0.230 114.374 114.554 0.084 0.000 2.708 47 T HA -0.167 4.176 4.350 -0.011 0.000 0.266 47 T C 1.582 176.341 174.700 0.100 0.000 1.037 47 T CA 1.316 63.457 62.100 0.068 0.000 1.146 47 T CB -0.082 68.813 68.868 0.046 0.000 0.865 47 T HN 0.242 nan 8.240 nan 0.000 0.435 48 K N 0.135 120.602 120.400 0.112 0.000 2.446 48 K HA 0.081 4.394 4.320 -0.011 0.000 0.203 48 K C 0.027 176.699 176.600 0.120 0.000 1.027 48 K CA -0.478 55.864 56.287 0.092 0.000 1.166 48 K CB 0.152 32.681 32.500 0.047 0.000 0.869 48 K HN 0.405 nan 8.250 nan 0.000 0.504 49 W N 3.788 125.073 121.300 -0.024 0.000 2.435 49 W HA -0.053 4.601 4.660 -0.010 0.000 0.337 49 W C -1.486 175.028 176.519 -0.009 0.000 1.300 49 W CA -0.963 56.366 57.345 -0.027 0.000 1.298 49 W CB 0.615 30.044 29.460 -0.052 0.000 1.217 49 W HN 0.143 nan 8.180 nan 0.000 0.565 50 P HA -0.122 nan 4.420 nan 0.000 0.217 50 P C -0.090 177.181 177.300 -0.049 0.000 1.150 50 P CA 1.513 64.501 63.100 -0.187 0.000 0.832 50 P CB 0.416 31.950 31.700 -0.277 0.000 0.787 51 D N -0.853 119.545 120.400 -0.003 0.000 2.966 51 D HA 0.018 4.651 4.640 -0.011 0.000 0.222 51 D C 1.037 177.523 176.300 0.311 0.000 1.292 51 D CA -0.232 53.841 54.000 0.122 0.000 0.907 51 D CB 1.642 42.479 40.800 0.062 0.000 1.621 51 D HN -0.116 nan 8.370 nan 0.000 0.557 52 Q N 2.518 122.448 119.800 0.217 0.000 2.226 52 Q HA -0.118 4.216 4.340 -0.011 0.000 0.204 52 Q C 0.062 176.134 176.000 0.121 0.000 0.975 52 Q CA 1.269 57.170 55.803 0.163 0.000 0.866 52 Q CB -0.390 28.389 28.738 0.068 0.000 0.915 52 Q HN 0.396 nan 8.270 nan 0.000 0.440 53 N N 0.362 119.120 118.700 0.098 0.000 2.276 53 N HA 0.090 4.823 4.740 -0.011 0.000 0.212 53 N C -0.862 174.710 175.510 0.103 0.000 1.127 53 N CA -0.022 53.061 53.050 0.056 0.000 0.834 53 N CB 0.768 39.240 38.487 -0.024 0.000 1.014 53 N HN 0.039 nan 8.380 nan 0.000 0.491 54 T N 0.653 115.343 114.554 0.227 0.000 2.797 54 T HA 0.337 4.681 4.350 -0.011 0.000 0.279 54 T C -0.242 174.706 174.700 0.413 0.000 0.991 54 T CA -0.550 61.726 62.100 0.295 0.000 0.979 54 T CB 1.422 70.449 68.868 0.264 0.000 0.943 54 T HN -0.041 nan 8.240 nan 0.000 0.444 55 K N 2.628 123.217 120.400 0.314 0.000 2.156 55 K HA 0.513 4.826 4.320 -0.011 0.000 0.254 55 K C -0.300 176.469 176.600 0.281 0.000 0.950 55 K CA -0.896 55.578 56.287 0.312 0.000 0.849 55 K CB 1.825 34.435 32.500 0.184 0.000 1.100 55 K HN 0.491 nan 8.250 nan 0.000 0.434 56 Q N 1.102 121.125 119.800 0.371 0.000 2.309 56 Q HA 0.367 4.700 4.340 -0.011 0.000 0.264 56 Q C -0.922 175.178 176.000 0.166 0.000 1.008 56 Q CA -0.947 55.007 55.803 0.251 0.000 0.853 56 Q CB 2.329 31.263 28.738 0.327 0.000 1.314 56 Q HN 0.260 nan 8.270 nan 0.000 0.448 57 V N 4.371 124.255 119.914 -0.050 0.000 2.383 57 V HA 0.345 4.458 4.120 -0.011 0.000 0.275 57 V C -0.055 175.901 176.094 -0.230 0.000 1.036 57 V CA -0.471 61.731 62.300 -0.163 0.000 0.889 57 V CB 0.485 32.165 31.823 -0.238 0.000 0.985 57 V HN 0.574 nan 8.190 nan 0.000 0.459 58 I N 3.256 123.648 120.570 -0.297 0.000 2.377 58 I HA 0.865 5.029 4.170 -0.011 0.000 0.293 58 I C 0.173 176.051 176.117 -0.397 0.000 0.987 58 I CA -0.199 60.896 61.300 -0.342 0.000 1.185 58 I CB 1.892 39.620 38.000 -0.454 0.000 1.341 58 I HN 0.573 nan 8.210 nan 0.000 0.455 59 S N 5.741 121.241 115.700 -0.333 0.000 2.599 59 S HA 0.690 5.154 4.470 -0.011 0.000 0.294 59 S C -0.402 174.136 174.600 -0.105 0.000 1.094 59 S CA -1.073 56.955 58.200 -0.286 0.000 0.931 59 S CB 1.667 64.670 63.200 -0.329 0.000 1.093 59 S HN 0.637 nan 8.310 nan 0.000 0.488 60 L N 1.763 122.928 121.223 -0.097 0.000 2.426 60 L HA 0.454 4.787 4.340 -0.011 0.000 0.271 60 L C 1.055 177.958 176.870 0.056 0.000 1.169 60 L CA -0.596 54.233 54.840 -0.019 0.000 0.836 60 L CB 0.284 42.305 42.059 -0.064 0.000 1.112 60 L HN 0.984 nan 8.230 nan 0.000 0.465 61 A N 2.318 125.179 122.820 0.068 0.000 2.406 61 A HA 0.030 4.343 4.320 -0.011 0.000 0.243 61 A C 0.541 178.122 177.584 -0.004 0.000 1.082 61 A CA -0.348 51.656 52.037 -0.054 0.000 0.786 61 A CB -0.053 19.009 19.000 0.105 0.000 1.029 61 A HN 0.780 nan 8.150 nan 0.000 0.495 62 N N 0.600 119.239 118.700 -0.101 0.000 3.127 62 N HA 0.131 4.864 4.740 -0.011 0.000 0.317 62 N C -0.927 174.503 175.510 -0.134 0.000 1.242 62 N CA 0.341 53.334 53.050 -0.095 0.000 1.203 62 N CB -0.895 37.483 38.487 -0.181 0.000 1.462 62 N HN 0.472 nan 8.380 nan 0.000 0.546 63 I N 0.749 121.288 120.570 -0.051 0.000 2.428 63 I HA 0.197 4.361 4.170 -0.011 0.000 0.279 63 I C -0.347 175.908 176.117 0.230 0.000 1.040 63 I CA -0.424 60.866 61.300 -0.016 0.000 1.171 63 I CB 0.968 38.912 38.000 -0.094 0.000 1.312 63 I HN 0.058 nan 8.210 nan 0.000 0.470 64 S N 6.754 122.570 115.700 0.192 0.000 2.482 64 S HA 0.384 4.847 4.470 -0.011 0.000 0.303 64 S C -1.829 172.890 174.600 0.198 0.000 1.091 64 S CA -1.165 57.136 58.200 0.169 0.000 1.057 64 S CB 2.087 65.279 63.200 -0.012 0.000 1.031 64 S HN 0.307 nan 8.310 nan 0.000 0.485 65 P HA -0.182 nan 4.420 nan 0.000 0.218 65 P C 1.256 178.624 177.300 0.114 0.000 1.148 65 P CA 0.954 64.195 63.100 0.235 0.000 0.822 65 P CB 0.016 31.837 31.700 0.200 0.000 0.784 66 E N -0.704 119.517 120.200 0.035 0.000 2.338 66 E HA -0.163 4.180 4.350 -0.011 0.000 0.197 66 E C 0.747 177.288 176.600 -0.098 0.000 1.007 66 E CA 0.920 57.317 56.400 -0.006 0.000 0.849 66 E CB -0.700 29.006 29.700 0.011 0.000 0.774 66 E HN 0.251 nan 8.360 nan 0.000 0.506 67 D N -0.564 119.657 120.400 -0.299 0.000 2.354 67 D HA 0.047 4.680 4.640 -0.011 0.000 0.209 67 D C 0.664 176.539 176.300 -0.708 0.000 1.015 67 D CA 0.491 54.145 54.000 -0.577 0.000 0.867 67 D CB 0.188 40.474 40.800 -0.858 0.000 0.933 67 D HN 0.309 nan 8.370 nan 0.000 0.520 68 F N -0.081 119.908 119.950 0.065 0.000 2.729 68 F HA 0.112 4.632 4.527 -0.011 0.000 0.304 68 F C 1.251 177.074 175.800 0.038 0.000 1.008 68 F CA -0.195 57.836 58.000 0.052 0.000 1.188 68 F CB -0.057 38.973 39.000 0.049 0.000 0.980 68 F HN -0.266 nan 8.300 nan 0.000 0.627 69 T N -1.196 113.471 114.554 0.188 0.000 2.940 69 T HA 0.522 4.866 4.350 -0.011 0.000 0.288 69 T C -0.621 174.126 174.700 0.079 0.000 1.045 69 T CA -0.861 61.313 62.100 0.124 0.000 1.018 69 T CB 1.950 70.888 68.868 0.118 0.000 1.151 69 T HN 0.069 nan 8.240 nan 0.000 0.529 70 D N 0.002 120.440 120.400 0.063 0.000 2.384 70 D HA 0.256 4.889 4.640 -0.011 0.000 0.244 70 D C 1.611 177.939 176.300 0.047 0.000 1.251 70 D CA -0.199 53.830 54.000 0.049 0.000 0.961 70 D CB 0.467 41.291 40.800 0.040 0.000 1.116 70 D HN 0.524 nan 8.370 nan 0.000 0.484 71 S N -0.424 115.300 115.700 0.040 0.000 2.383 71 S HA -0.305 4.158 4.470 -0.011 0.000 0.229 71 S C 1.671 176.292 174.600 0.035 0.000 1.030 71 S CA 1.185 59.408 58.200 0.038 0.000 1.002 71 S CB -0.498 62.722 63.200 0.033 0.000 0.829 71 S HN 0.578 nan 8.310 nan 0.000 0.467 72 K N 1.037 121.456 120.400 0.032 0.000 2.007 72 K HA -0.062 4.252 4.320 -0.011 0.000 0.206 72 K C 2.163 178.784 176.600 0.034 0.000 1.047 72 K CA 1.706 58.010 56.287 0.029 0.000 0.937 72 K CB -0.591 31.924 32.500 0.024 0.000 0.718 72 K HN 0.473 nan 8.250 nan 0.000 0.438 73 T N 0.219 114.797 114.554 0.040 0.000 2.788 73 T HA -0.151 4.192 4.350 -0.011 0.000 0.268 73 T C 1.955 176.692 174.700 0.061 0.000 1.044 73 T CA 1.567 63.696 62.100 0.047 0.000 1.139 73 T CB -0.306 68.591 68.868 0.049 0.000 0.867 73 T HN 0.256 nan 8.240 nan 0.000 0.454 74 S N 1.165 116.904 115.700 0.065 0.000 2.348 74 S HA -0.053 4.410 4.470 -0.011 0.000 0.221 74 S C 2.472 177.110 174.600 0.063 0.000 1.033 74 S CA 1.274 59.520 58.200 0.076 0.000 1.010 74 S CB -0.655 62.585 63.200 0.067 0.000 0.891 74 S HN 0.521 nan 8.310 nan 0.000 0.442 75 A N 1.168 124.014 122.820 0.044 0.000 1.908 75 A HA -0.161 4.152 4.320 -0.011 0.000 0.218 75 A C 1.992 179.595 177.584 0.031 0.000 1.181 75 A CA 1.925 53.980 52.037 0.030 0.000 0.627 75 A CB -0.922 18.091 19.000 0.022 0.000 0.818 75 A HN 0.743 nan 8.150 nan 0.000 0.445 76 E N -0.457 119.766 120.200 0.037 0.000 2.058 76 E HA -0.172 4.171 4.350 -0.011 0.000 0.194 76 E C 1.967 178.600 176.600 0.055 0.000 0.997 76 E CA 1.307 57.730 56.400 0.038 0.000 0.801 76 E CB -0.278 29.444 29.700 0.037 0.000 0.746 76 E HN 0.627 nan 8.360 nan 0.000 0.450 77 L N 0.210 121.481 121.223 0.081 0.000 2.109 77 L HA -0.169 4.164 4.340 -0.011 0.000 0.207 77 L C 2.519 179.470 176.870 0.134 0.000 1.086 77 L CA 0.567 55.489 54.840 0.137 0.000 0.760 77 L CB -0.158 42.008 42.059 0.178 0.000 0.910 77 L HN 0.307 nan 8.230 nan 0.000 0.437 78 C N -0.933 118.413 119.300 0.077 0.000 2.446 78 C HA -0.191 4.263 4.460 -0.011 0.000 0.277 78 C C 2.821 177.794 174.990 -0.027 0.000 1.275 78 C CA 0.769 59.791 59.018 0.006 0.000 1.727 78 C CB -0.703 27.040 27.740 0.004 0.000 2.010 78 C HN 0.552 nan 8.230 nan 0.000 0.486 79 Q N 0.854 120.652 119.800 -0.005 0.000 2.096 79 Q HA -0.191 4.143 4.340 -0.011 0.000 0.204 79 Q C 2.220 178.213 176.000 -0.011 0.000 0.982 79 Q CA 2.020 57.816 55.803 -0.013 0.000 0.850 79 Q CB -0.086 28.652 28.738 -0.001 0.000 0.901 79 Q HN 0.639 nan 8.270 nan 0.000 0.422 80 S N 0.059 115.768 115.700 0.016 0.000 2.402 80 S HA -0.088 4.375 4.470 -0.011 0.000 0.229 80 S C 1.838 176.444 174.600 0.010 0.000 1.021 80 S CA 0.822 59.040 58.200 0.031 0.000 0.974 80 S CB -0.170 63.074 63.200 0.073 0.000 0.800 80 S HN 0.552 nan 8.310 nan 0.000 0.484 81 A N 2.740 125.534 122.820 -0.043 0.000 1.872 81 A HA -0.082 4.231 4.320 -0.011 0.000 0.214 81 A C 1.920 179.395 177.584 -0.181 0.000 1.187 81 A CA 1.257 53.173 52.037 -0.203 0.000 0.614 81 A CB -0.622 18.046 19.000 -0.553 0.000 0.826 81 A HN 0.418 nan 8.150 nan 0.000 0.442 82 N N 0.181 118.793 118.700 -0.146 0.000 2.166 82 N HA -0.155 4.579 4.740 -0.011 0.000 0.186 82 N C 1.606 177.058 175.510 -0.096 0.000 1.019 82 N CA 1.637 54.609 53.050 -0.130 0.000 0.856 82 N CB -0.422 38.000 38.487 -0.107 0.000 0.993 82 N HN 0.675 nan 8.380 nan 0.000 0.426 83 E N 0.647 120.809 120.200 -0.064 0.000 2.072 83 E HA -0.148 4.195 4.350 -0.011 0.000 0.191 83 E C 1.761 178.339 176.600 -0.036 0.000 0.985 83 E CA 0.752 57.128 56.400 -0.041 0.000 0.801 83 E CB 0.002 29.690 29.700 -0.021 0.000 0.750 83 E HN 0.448 nan 8.360 nan 0.000 0.452 84 E N 0.507 120.685 120.200 -0.036 0.000 2.150 84 E HA -0.163 4.180 4.350 -0.011 0.000 0.193 84 E C 2.025 178.590 176.600 -0.057 0.000 0.985 84 E CA 0.465 56.851 56.400 -0.023 0.000 0.814 84 E CB 0.098 29.800 29.700 0.004 0.000 0.752 84 E HN 0.200 nan 8.360 nan 0.000 0.466 85 L N 0.129 121.287 121.223 -0.109 0.000 1.994 85 L HA -0.179 4.155 4.340 -0.011 0.000 0.208 85 L C 2.743 179.537 176.870 -0.126 0.000 1.071 85 L CA 1.287 56.031 54.840 -0.159 0.000 0.745 85 L CB -0.495 41.441 42.059 -0.205 0.000 0.892 85 L HN 0.165 nan 8.230 nan 0.000 0.431 86 S N 0.170 115.813 115.700 -0.094 0.000 2.365 86 S HA -0.280 4.184 4.470 -0.011 0.000 0.225 86 S C 1.815 176.401 174.600 -0.024 0.000 1.039 86 S CA 2.173 60.337 58.200 -0.060 0.000 1.033 86 S CB -0.366 62.803 63.200 -0.051 0.000 0.887 86 S HN 0.477 nan 8.310 nan 0.000 0.447 87 N N 0.356 119.048 118.700 -0.014 0.000 2.104 87 N HA -0.070 4.663 4.740 -0.011 0.000 0.190 87 N C 1.569 177.116 175.510 0.062 0.000 1.024 87 N CA 1.403 54.462 53.050 0.016 0.000 0.853 87 N CB -0.457 38.041 38.487 0.018 0.000 1.008 87 N HN 0.267 nan 8.380 nan 0.000 0.424 88 L N -0.098 121.164 121.223 0.064 0.000 2.079 88 L HA -0.090 4.243 4.340 -0.011 0.000 0.210 88 L C 2.156 179.216 176.870 0.317 0.000 1.081 88 L CA 0.962 55.909 54.840 0.178 0.000 0.752 88 L CB -0.797 41.233 42.059 -0.047 0.000 0.896 88 L HN 0.121 nan 8.230 nan 0.000 0.433 89 V N -0.782 119.224 119.914 0.152 0.000 2.346 89 V HA -0.232 3.881 4.120 -0.011 0.000 0.244 89 V C 2.263 178.449 176.094 0.154 0.000 1.037 89 V CA 1.625 64.051 62.300 0.210 0.000 1.029 89 V CB -0.463 31.411 31.823 0.085 0.000 0.663 89 V HN 0.391 nan 8.190 nan 0.000 0.454 90 D N -0.224 120.222 120.400 0.077 0.000 2.104 90 D HA -0.208 4.425 4.640 -0.011 0.000 0.194 90 D C 2.203 178.498 176.300 -0.008 0.000 0.994 90 D CA 1.424 55.442 54.000 0.029 0.000 0.830 90 D CB -0.036 40.769 40.800 0.008 0.000 0.959 90 D HN 0.309 nan 8.370 nan 0.000 0.452 91 Q N -0.782 119.001 119.800 -0.028 0.000 2.311 91 Q HA -0.040 4.294 4.340 -0.011 0.000 0.203 91 Q C 0.365 176.078 176.000 -0.479 0.000 0.954 91 Q CA 0.925 56.590 55.803 -0.230 0.000 0.885 91 Q CB -0.056 28.532 28.738 -0.251 0.000 0.963 91 Q HN 0.589 nan 8.270 nan 0.000 0.471 92 H N -0.258 118.846 119.070 0.058 0.000 2.379 92 H HA 0.167 4.716 4.556 -0.011 0.000 0.229 92 H C -1.770 173.520 175.328 -0.062 0.000 1.423 92 H CA -1.462 54.567 56.048 -0.032 0.000 1.375 92 H CB 0.787 30.502 29.762 -0.079 0.000 1.592 92 H HN 0.024 nan 8.280 nan 0.000 0.507 93 P HA 0.001 nan 4.420 nan 0.000 0.236 93 P C 1.436 178.724 177.300 -0.021 0.000 1.177 93 P CA 0.709 63.825 63.100 0.025 0.000 0.773 93 P CB 0.429 32.138 31.700 0.014 0.000 0.878 94 G N -0.408 108.334 108.800 -0.098 0.000 3.042 94 G HA2 -0.015 3.938 3.960 -0.011 0.000 0.212 94 G HA3 -0.015 3.938 3.960 -0.011 0.000 0.212 94 G C 1.514 176.247 174.900 -0.279 0.000 1.166 94 G CA 0.140 45.155 45.100 -0.141 0.000 0.767 94 G HN 0.124 nan 8.290 nan 0.000 0.546 95 K N -0.298 119.849 120.400 -0.422 0.000 2.362 95 K HA 0.256 4.570 4.320 -0.011 0.000 0.203 95 K C -0.475 175.849 176.600 -0.460 0.000 1.198 95 K CA 0.129 55.922 56.287 -0.823 0.000 0.908 95 K CB 0.314 31.921 32.500 -1.489 0.000 1.236 95 K HN 0.196 nan 8.250 nan 0.000 0.487 96 F N 0.857 120.816 119.950 0.016 0.000 2.388 96 F HA 0.378 4.899 4.527 -0.011 0.000 0.358 96 F C 1.169 176.997 175.800 0.047 0.000 1.122 96 F CA -1.102 56.935 58.000 0.063 0.000 1.056 96 F CB 1.331 40.359 39.000 0.048 0.000 1.155 96 F HN -0.019 nan 8.300 nan 0.000 0.461 97 A N 2.510 125.460 122.820 0.217 0.000 2.066 97 A HA 0.485 4.799 4.320 -0.011 0.000 0.218 97 A C 1.159 178.831 177.584 0.146 0.000 1.157 97 A CA 1.183 53.305 52.037 0.142 0.000 0.670 97 A CB -0.563 18.432 19.000 -0.008 0.000 0.804 97 A HN 0.982 nan 8.150 nan 0.000 0.453 98 G N -3.333 105.522 108.800 0.092 0.000 2.322 98 G HA2 0.612 4.565 3.960 -0.011 0.000 0.295 98 G HA3 0.612 4.565 3.960 -0.011 0.000 0.295 98 G C -1.208 173.623 174.900 -0.116 0.000 1.369 98 G CA -0.054 45.061 45.100 0.026 0.000 0.821 98 G HN 1.124 nan 8.290 nan 0.000 0.536 99 A N -0.920 121.784 122.820 -0.193 0.000 2.413 99 A HA 0.859 5.172 4.320 -0.011 0.000 0.307 99 A C -0.833 176.492 177.584 -0.431 0.000 1.087 99 A CA -0.646 51.202 52.037 -0.315 0.000 0.750 99 A CB 2.059 20.899 19.000 -0.267 0.000 1.296 99 A HN 1.592 nan 8.150 nan 0.000 0.423 100 V N 1.709 121.289 119.914 -0.557 0.000 2.370 100 V HA 0.586 4.700 4.120 -0.011 0.000 0.283 100 V C 0.790 176.635 176.094 -0.414 0.000 1.023 100 V CA -0.335 61.569 62.300 -0.660 0.000 0.857 100 V CB 0.938 32.105 31.823 -1.093 0.000 0.985 100 V HN 1.202 nan 8.190 nan 0.000 0.443 101 A N 5.399 128.031 122.820 -0.313 0.000 2.407 101 A HA 0.611 4.925 4.320 -0.011 0.000 0.248 101 A C -0.194 177.286 177.584 -0.174 0.000 1.082 101 A CA -0.192 51.717 52.037 -0.215 0.000 0.785 101 A CB 0.301 19.204 19.000 -0.162 0.000 1.020 101 A HN 0.905 nan 8.150 nan 0.000 0.489 102 I N 1.782 122.267 120.570 -0.143 0.000 2.428 102 I HA 0.424 4.587 4.170 -0.011 0.000 0.289 102 I C -0.820 175.264 176.117 -0.055 0.000 1.019 102 I CA -0.607 60.645 61.300 -0.079 0.000 1.351 102 I CB 0.590 38.538 38.000 -0.086 0.000 1.412 102 I HN 0.530 nan 8.210 nan 0.000 0.513 103 L N 8.861 130.068 121.223 -0.026 0.000 2.307 103 L HA 0.507 4.841 4.340 -0.011 0.000 0.284 103 L C -2.288 174.555 176.870 -0.044 0.000 1.023 103 L CA -1.858 52.951 54.840 -0.052 0.000 0.810 103 L CB 1.427 43.430 42.059 -0.093 0.000 1.231 103 L HN 0.467 nan 8.230 nan 0.000 0.423 104 P HA 0.171 nan 4.420 nan 0.000 0.274 104 P C 0.254 177.529 177.300 -0.041 0.000 1.470 104 P CA -0.408 62.682 63.100 -0.016 0.000 1.001 104 P CB 0.894 32.600 31.700 0.009 0.000 1.332 105 M N 2.083 121.619 119.600 -0.107 0.000 2.562 105 M HA -0.042 4.431 4.480 -0.011 0.000 0.257 105 M C 1.234 177.594 176.300 0.100 0.000 1.099 105 M CA 0.821 56.038 55.300 -0.138 0.000 1.099 105 M CB -1.036 31.163 32.600 -0.669 0.000 1.427 105 M HN 0.296 nan 8.290 nan 0.000 0.489 106 N N -0.051 118.694 118.700 0.074 0.000 2.461 106 N HA -0.082 4.652 4.740 -0.011 0.000 0.188 106 N C 0.063 175.612 175.510 0.065 0.000 1.134 106 N CA 0.433 53.539 53.050 0.094 0.000 0.878 106 N CB -0.277 38.252 38.487 0.071 0.000 0.972 106 N HN 0.153 nan 8.380 nan 0.000 0.456 107 N N 0.995 119.724 118.700 0.048 0.000 2.746 107 N HA 0.185 4.918 4.740 -0.011 0.000 0.250 107 N C 0.473 176.001 175.510 0.030 0.000 1.146 107 N CA -0.415 52.655 53.050 0.034 0.000 0.828 107 N CB 0.639 39.141 38.487 0.025 0.000 1.158 107 N HN -0.135 nan 8.380 nan 0.000 0.519 108 I N 1.131 121.725 120.570 0.039 0.000 2.226 108 I HA -0.197 3.967 4.170 -0.011 0.000 0.245 108 I C 2.159 178.285 176.117 0.015 0.000 1.100 108 I CA 1.035 62.357 61.300 0.038 0.000 1.374 108 I CB -0.632 37.393 38.000 0.042 0.000 1.057 108 I HN 0.625 nan 8.210 nan 0.000 0.413 109 E N 0.657 120.864 120.200 0.011 0.000 2.049 109 E HA -0.268 4.075 4.350 -0.011 0.000 0.198 109 E C 2.400 179.000 176.600 0.000 0.000 1.007 109 E CA 2.039 58.441 56.400 0.004 0.000 0.809 109 E CB 0.017 29.721 29.700 0.005 0.000 0.749 109 E HN 0.308 nan 8.360 nan 0.000 0.450 110 S N -0.612 115.090 115.700 0.002 0.000 2.383 110 S HA -0.097 4.367 4.470 -0.011 0.000 0.227 110 S C 1.959 176.553 174.600 -0.011 0.000 1.026 110 S CA 1.110 59.309 58.200 -0.002 0.000 0.981 110 S CB -0.252 62.950 63.200 0.003 0.000 0.818 110 S HN 0.430 nan 8.310 nan 0.000 0.472 111 A N 0.492 123.305 122.820 -0.012 0.000 1.877 111 A HA -0.125 4.188 4.320 -0.011 0.000 0.216 111 A C 2.516 180.082 177.584 -0.029 0.000 1.186 111 A CA 1.722 53.743 52.037 -0.026 0.000 0.620 111 A CB -1.495 17.488 19.000 -0.028 0.000 0.822 111 A HN 0.709 nan 8.150 nan 0.000 0.443 112 C N -0.365 118.922 119.300 -0.021 0.000 2.413 112 C HA -0.080 4.374 4.460 -0.011 0.000 0.277 112 C C 2.735 177.711 174.990 -0.024 0.000 1.265 112 C CA 1.219 60.223 59.018 -0.024 0.000 1.752 112 C CB -0.828 26.902 27.740 -0.018 0.000 1.998 112 C HN 0.514 nan 8.230 nan 0.000 0.489 113 K N 0.589 120.978 120.400 -0.019 0.000 2.097 113 K HA -0.076 4.237 4.320 -0.011 0.000 0.206 113 K C 1.947 178.532 176.600 -0.025 0.000 1.049 113 K CA 0.994 57.270 56.287 -0.018 0.000 0.933 113 K CB -0.696 31.796 32.500 -0.013 0.000 0.717 113 K HN 0.418 nan 8.250 nan 0.000 0.442 114 V N 2.293 122.189 119.914 -0.031 0.000 2.295 114 V HA -0.235 3.878 4.120 -0.011 0.000 0.246 114 V C 2.396 178.463 176.094 -0.045 0.000 1.049 114 V CA 1.328 63.604 62.300 -0.041 0.000 1.024 114 V CB -0.400 31.394 31.823 -0.049 0.000 0.648 114 V HN 0.174 nan 8.190 nan 0.000 0.447 115 I N 0.323 120.867 120.570 -0.043 0.000 2.163 115 I HA -0.210 3.954 4.170 -0.011 0.000 0.243 115 I C 2.583 178.680 176.117 -0.034 0.000 1.085 115 I CA 1.753 63.028 61.300 -0.043 0.000 1.347 115 I CB -1.446 36.525 38.000 -0.048 0.000 1.044 115 I HN 0.312 nan 8.210 nan 0.000 0.408 116 S N 1.155 116.838 115.700 -0.028 0.000 2.370 116 S HA -0.178 4.285 4.470 -0.011 0.000 0.226 116 S C 2.142 176.729 174.600 -0.020 0.000 1.033 116 S CA 1.796 59.984 58.200 -0.020 0.000 1.011 116 S CB -0.439 62.752 63.200 -0.016 0.000 0.852 116 S HN 0.666 nan 8.310 nan 0.000 0.457 117 S N 1.502 117.187 115.700 -0.026 0.000 2.442 117 S HA -0.006 4.457 4.470 -0.011 0.000 0.236 117 S C 1.705 176.286 174.600 -0.032 0.000 1.007 117 S CA 0.665 58.849 58.200 -0.028 0.000 0.965 117 S CB -0.666 62.514 63.200 -0.032 0.000 0.773 117 S HN 0.479 nan 8.310 nan 0.000 0.504 118 I N 1.212 121.760 120.570 -0.037 0.000 2.394 118 I HA -0.122 4.042 4.170 -0.011 0.000 0.251 118 I C 2.734 178.834 176.117 -0.029 0.000 1.136 118 I CA 1.208 62.482 61.300 -0.042 0.000 1.425 118 I CB -0.197 37.774 38.000 -0.050 0.000 1.079 118 I HN 0.284 nan 8.210 nan 0.000 0.425 119 K N 0.493 120.882 120.400 -0.018 0.000 2.097 119 K HA -0.167 4.147 4.320 -0.011 0.000 0.205 119 K C 1.385 177.978 176.600 -0.012 0.000 1.050 119 K CA 1.349 57.630 56.287 -0.010 0.000 0.938 119 K CB -0.111 32.388 32.500 -0.002 0.000 0.718 119 K HN 0.301 nan 8.250 nan 0.000 0.442 120 D N 0.585 120.977 120.400 -0.015 0.000 2.312 120 D HA -0.079 4.554 4.640 -0.011 0.000 0.211 120 D C 0.180 176.471 176.300 -0.015 0.000 0.964 120 D CA 0.937 54.929 54.000 -0.014 0.000 0.877 120 D CB 0.038 40.830 40.800 -0.014 0.000 0.924 120 D HN 0.086 nan 8.370 nan 0.000 0.515 121 D N 0.345 120.733 120.400 -0.020 0.000 2.549 121 D HA 0.068 4.701 4.640 -0.011 0.000 0.251 121 D C 0.810 177.098 176.300 -0.019 0.000 1.153 121 D CA -0.318 53.669 54.000 -0.022 0.000 0.861 121 D CB 1.507 42.288 40.800 -0.032 0.000 1.207 121 D HN -0.255 nan 8.370 nan 0.000 0.543 122 E N 2.234 122.429 120.200 -0.009 0.000 2.204 122 E HA -0.111 4.232 4.350 -0.011 0.000 0.195 122 E C 0.875 177.479 176.600 0.006 0.000 0.990 122 E CA 0.678 57.080 56.400 0.002 0.000 0.821 122 E CB 0.312 30.018 29.700 0.010 0.000 0.750 122 E HN 0.509 nan 8.360 nan 0.000 0.477 123 N N 0.428 119.124 118.700 -0.006 0.000 2.409 123 N HA -0.015 4.718 4.740 -0.011 0.000 0.179 123 N C 0.593 176.075 175.510 -0.046 0.000 1.032 123 N CA 0.355 53.400 53.050 -0.008 0.000 0.898 123 N CB 0.374 38.854 38.487 -0.012 0.000 0.971 123 N HN 0.140 nan 8.380 nan 0.000 0.441 124 L N 1.636 122.820 121.223 -0.065 0.000 2.265 124 L HA 0.222 4.556 4.340 -0.011 0.000 0.288 124 L C 1.307 178.115 176.870 -0.103 0.000 1.058 124 L CA -0.465 54.308 54.840 -0.112 0.000 0.809 124 L CB 1.726 43.718 42.059 -0.112 0.000 1.179 124 L HN -0.126 nan 8.230 nan 0.000 0.429 125 V N -0.798 119.022 119.914 -0.156 0.000 3.605 125 V HA 0.673 4.786 4.120 -0.011 0.000 0.284 125 V C 0.574 176.600 176.094 -0.115 0.000 1.386 125 V CA 0.469 62.703 62.300 -0.110 0.000 1.053 125 V CB 0.128 31.926 31.823 -0.041 0.000 0.857 125 V HN 0.851 nan 8.190 nan 0.000 0.436 126 G N -0.728 107.935 108.800 -0.228 0.000 2.342 126 G HA2 0.706 4.659 3.960 -0.011 0.000 0.297 126 G HA3 0.706 4.659 3.960 -0.011 0.000 0.297 126 G C -1.494 173.279 174.900 -0.211 0.000 1.313 126 G CA -0.121 44.905 45.100 -0.123 0.000 0.830 126 G HN 0.979 nan 8.290 nan 0.000 0.506 127 A N -0.716 122.052 122.820 -0.087 0.000 2.413 127 A HA 0.849 5.162 4.320 -0.011 0.000 0.307 127 A C -0.415 177.128 177.584 -0.068 0.000 1.087 127 A CA -0.453 51.516 52.037 -0.113 0.000 0.750 127 A CB 1.954 20.912 19.000 -0.072 0.000 1.296 127 A HN 0.777 nan 8.150 nan 0.000 0.423 128 Q N 1.110 120.837 119.800 -0.122 0.000 2.278 128 Q HA 0.617 4.950 4.340 -0.011 0.000 0.257 128 Q C -0.807 175.131 176.000 -0.103 0.000 0.928 128 Q CA -0.469 55.253 55.803 -0.135 0.000 0.932 128 Q CB 0.754 29.341 28.738 -0.251 0.000 1.221 128 Q HN 0.734 nan 8.270 nan 0.000 0.434 129 I N -0.318 120.196 120.570 -0.094 0.000 2.648 129 I HA 0.612 4.776 4.170 -0.011 0.000 0.304 129 I C -1.129 174.878 176.117 -0.184 0.000 1.009 129 I CA -1.032 60.299 61.300 0.052 0.000 1.114 129 I CB 1.331 39.387 38.000 0.092 0.000 1.293 129 I HN 0.415 nan 8.210 nan 0.000 0.449 130 F N 0.848 120.829 119.950 0.050 0.000 2.541 130 F HA 0.395 4.916 4.527 -0.011 0.000 0.331 130 F C 1.831 177.472 175.800 -0.264 0.000 1.057 130 F CA -0.316 57.532 58.000 -0.253 0.000 0.975 130 F CB 2.046 40.737 39.000 -0.515 0.000 1.246 130 F HN 0.714 nan 8.300 nan 0.000 0.484 131 T N -1.589 112.969 114.554 0.007 0.000 2.788 131 T HA 0.009 4.353 4.350 -0.011 0.000 0.268 131 T C 0.736 175.427 174.700 -0.014 0.000 1.044 131 T CA 0.969 63.065 62.100 -0.006 0.000 1.139 131 T CB -0.138 68.730 68.868 -0.001 0.000 0.867 131 T HN 0.444 nan 8.240 nan 0.000 0.454 132 R N 0.465 120.921 120.500 -0.073 0.000 2.686 132 R HA 0.529 4.862 4.340 -0.011 0.000 0.286 132 R C -1.195 174.936 176.300 -0.283 0.000 0.969 132 R CA -0.761 55.301 56.100 -0.064 0.000 0.898 132 R CB 1.504 31.818 30.300 0.023 0.000 1.183 132 R HN 0.378 nan 8.270 nan 0.000 0.456 133 H N 3.352 122.404 119.070 -0.030 0.000 2.589 133 H HA 0.263 4.812 4.556 -0.010 0.000 0.351 133 H C 0.329 175.721 175.328 0.107 0.000 1.074 133 H CA -0.608 55.369 56.048 -0.118 0.000 1.203 133 H CB 1.761 31.182 29.762 -0.568 0.000 1.558 133 H HN 0.539 nan 8.280 nan 0.000 0.522 134 L N 1.893 123.226 121.223 0.183 0.000 4.001 134 L HA -0.283 4.050 4.340 -0.011 0.000 0.413 134 L C 1.094 178.053 176.870 0.147 0.000 1.185 134 L CA 0.826 55.767 54.840 0.169 0.000 0.963 134 L CB -1.914 40.293 42.059 0.247 0.000 1.976 134 L HN 1.107 nan 8.230 nan 0.000 0.939 135 G N -0.761 108.109 108.800 0.117 0.000 2.160 135 G HA2 -0.290 3.663 3.960 -0.011 0.000 0.251 135 G HA3 -0.290 3.663 3.960 -0.011 0.000 0.251 135 G C 0.193 175.173 174.900 0.133 0.000 1.008 135 G CA 0.920 46.082 45.100 0.103 0.000 0.724 135 G HN 0.518 nan 8.290 nan 0.000 0.514 136 K N -0.166 120.362 120.400 0.212 0.000 2.328 136 K HA 0.616 4.930 4.320 -0.011 0.000 0.246 136 K C 0.291 177.061 176.600 0.284 0.000 0.955 136 K CA -0.453 55.980 56.287 0.244 0.000 0.817 136 K CB 1.866 34.538 32.500 0.286 0.000 1.208 136 K HN 0.153 nan 8.250 nan 0.000 0.432 137 S N 1.164 116.995 115.700 0.220 0.000 2.560 137 S HA -0.025 4.438 4.470 -0.011 0.000 0.284 137 S C 1.327 176.124 174.600 0.329 0.000 1.327 137 S CA -0.397 57.923 58.200 0.199 0.000 1.055 137 S CB 0.220 63.502 63.200 0.135 0.000 0.868 137 S HN 0.578 nan 8.310 nan 0.000 0.506 138 I N 4.988 125.699 120.570 0.234 0.000 2.530 138 I HA -0.081 4.083 4.170 -0.011 0.000 0.257 138 I C 2.046 178.335 176.117 0.286 0.000 1.179 138 I CA 1.841 63.295 61.300 0.257 0.000 1.440 138 I CB -0.890 37.195 38.000 0.141 0.000 1.087 138 I HN 0.772 nan 8.210 nan 0.000 0.440 139 A N -0.688 122.253 122.820 0.203 0.000 2.206 139 A HA -0.070 4.244 4.320 -0.011 0.000 0.211 139 A C 1.232 178.899 177.584 0.138 0.000 1.158 139 A CA 0.129 52.254 52.037 0.146 0.000 0.761 139 A CB -0.785 18.273 19.000 0.097 0.000 0.801 139 A HN 0.486 nan 8.150 nan 0.000 0.473 140 D N 0.811 121.319 120.400 0.181 0.000 2.506 140 D HA -0.051 4.583 4.640 -0.011 0.000 0.234 140 D C 1.080 177.360 176.300 -0.033 0.000 1.143 140 D CA 0.552 54.574 54.000 0.037 0.000 0.871 140 D CB 0.739 41.500 40.800 -0.065 0.000 1.190 140 D HN 0.525 nan 8.370 nan 0.000 0.459 141 K N 2.895 123.256 120.400 -0.064 0.000 2.152 141 K HA -0.219 4.094 4.320 -0.011 0.000 0.206 141 K C 1.649 178.180 176.600 -0.114 0.000 1.048 141 K CA 1.090 57.344 56.287 -0.056 0.000 0.933 141 K CB -0.026 32.449 32.500 -0.043 0.000 0.721 141 K HN 0.485 nan 8.250 nan 0.000 0.447 142 E N 0.525 120.564 120.200 -0.268 0.000 2.118 142 E HA -0.177 4.166 4.350 -0.011 0.000 0.195 142 E C 1.139 177.560 176.600 -0.298 0.000 0.992 142 E CA 1.229 57.403 56.400 -0.377 0.000 0.804 142 E CB -0.032 29.274 29.700 -0.657 0.000 0.741 142 E HN 0.445 nan 8.360 nan 0.000 0.458 143 F N -0.186 119.767 119.950 0.006 0.000 2.743 143 F HA 0.184 4.704 4.527 -0.012 0.000 0.297 143 F C 2.140 177.927 175.800 -0.023 0.000 1.131 143 F CA 0.115 58.108 58.000 -0.011 0.000 1.426 143 F CB -0.245 38.762 39.000 0.011 0.000 1.116 143 F HN -0.080 nan 8.300 nan 0.000 0.583 144 R N 1.594 122.159 120.500 0.108 0.000 2.105 144 R HA -0.101 4.232 4.340 -0.011 0.000 0.239 144 R C -0.897 175.408 176.300 0.008 0.000 1.135 144 R CA 1.549 57.685 56.100 0.059 0.000 0.967 144 R CB -1.848 28.488 30.300 0.059 0.000 0.861 144 R HN 0.106 nan 8.270 nan 0.000 0.442 145 P HA -0.100 nan 4.420 nan 0.000 0.219 145 P C 0.975 178.246 177.300 -0.047 0.000 1.146 145 P CA 0.999 64.088 63.100 -0.018 0.000 0.808 145 P CB 0.039 31.738 31.700 -0.002 0.000 0.779 146 V N -0.825 119.078 119.914 -0.019 0.000 2.453 146 V HA -0.169 3.944 4.120 -0.011 0.000 0.247 146 V C 2.369 178.408 176.094 -0.091 0.000 1.048 146 V CA 1.430 63.707 62.300 -0.038 0.000 1.049 146 V CB -1.179 30.640 31.823 -0.005 0.000 0.672 146 V HN 0.076 nan 8.190 nan 0.000 0.457 147 L N 0.359 121.519 121.223 -0.105 0.000 2.109 147 L HA -0.044 4.289 4.340 -0.011 0.000 0.207 147 L C 2.796 179.437 176.870 -0.381 0.000 1.086 147 L CA 1.339 56.069 54.840 -0.183 0.000 0.760 147 L CB -0.874 41.101 42.059 -0.140 0.000 0.910 147 L HN 0.342 nan 8.230 nan 0.000 0.437 148 A N -0.001 122.540 122.820 -0.465 0.000 1.902 148 A HA -0.293 4.020 4.320 -0.011 0.000 0.217 148 A C 2.236 179.573 177.584 -0.411 0.000 1.181 148 A CA 1.984 53.584 52.037 -0.729 0.000 0.623 148 A CB -0.523 18.251 19.000 -0.377 0.000 0.818 148 A HN 0.408 nan 8.150 nan 0.000 0.443 149 Q N -0.256 119.408 119.800 -0.227 0.000 2.050 149 Q HA -0.050 4.283 4.340 -0.011 0.000 0.202 149 Q C 2.063 177.974 176.000 -0.149 0.000 0.980 149 Q CA 2.190 57.907 55.803 -0.142 0.000 0.840 149 Q CB -0.535 28.150 28.738 -0.088 0.000 0.898 149 Q HN 0.562 nan 8.270 nan 0.000 0.424 150 A N 0.175 122.899 122.820 -0.160 0.000 1.933 150 A HA -0.052 4.261 4.320 -0.011 0.000 0.218 150 A C 2.252 179.730 177.584 -0.175 0.000 1.175 150 A CA 1.727 53.685 52.037 -0.132 0.000 0.628 150 A CB -1.090 17.848 19.000 -0.103 0.000 0.814 150 A HN 0.534 nan 8.150 nan 0.000 0.444 151 A N -0.153 122.509 122.820 -0.262 0.000 1.873 151 A HA -0.145 4.168 4.320 -0.011 0.000 0.215 151 A C 2.129 179.509 177.584 -0.340 0.000 1.186 151 A CA 1.936 53.807 52.037 -0.276 0.000 0.616 151 A CB -0.505 18.295 19.000 -0.332 0.000 0.823 151 A HN 0.529 nan 8.150 nan 0.000 0.442 152 K N -0.367 119.883 120.400 -0.250 0.000 2.044 152 K HA -0.081 4.233 4.320 -0.011 0.000 0.210 152 K C 1.450 177.952 176.600 -0.162 0.000 1.049 152 K CA 1.633 57.819 56.287 -0.169 0.000 0.927 152 K CB -0.277 32.177 32.500 -0.076 0.000 0.713 152 K HN 0.473 nan 8.250 nan 0.000 0.443 153 L N 0.056 121.218 121.223 -0.103 0.000 2.592 153 L HA 0.063 4.396 4.340 -0.011 0.000 0.227 153 L C -0.375 176.574 176.870 0.131 0.000 1.127 153 L CA 0.111 54.974 54.840 0.038 0.000 0.884 153 L CB -0.495 41.569 42.059 0.008 0.000 1.065 153 L HN 0.406 nan 8.230 nan 0.000 0.457 154 H N -2.210 116.848 119.070 -0.021 0.000 2.791 154 H HA -0.121 4.429 4.556 -0.011 0.000 0.302 154 H C -0.147 175.161 175.328 -0.032 0.000 1.198 154 H CA 0.115 56.150 56.048 -0.021 0.000 1.145 154 H CB -2.264 27.488 29.762 -0.017 0.000 1.385 154 H HN 0.035 nan 8.280 nan 0.000 0.409 155 V N 2.096 122.022 119.914 0.020 0.000 2.432 155 V HA 0.268 4.381 4.120 -0.011 0.000 0.271 155 V C -1.510 174.589 176.094 0.008 0.000 1.046 155 V CA -1.368 60.938 62.300 0.010 0.000 0.945 155 V CB 1.214 33.032 31.823 -0.009 0.000 0.992 155 V HN 0.118 nan 8.190 nan 0.000 0.471 156 P HA 0.401 nan 4.420 nan 0.000 0.278 156 P C -1.069 176.319 177.300 0.146 0.000 1.238 156 P CA -0.371 62.742 63.100 0.022 0.000 0.794 156 P CB 1.084 32.755 31.700 -0.048 0.000 0.955 157 L N 1.980 123.254 121.223 0.084 0.000 2.341 157 L HA 0.464 4.798 4.340 -0.011 0.000 0.278 157 L C 0.181 177.134 176.870 0.138 0.000 1.005 157 L CA -0.634 54.301 54.840 0.158 0.000 0.818 157 L CB 1.692 43.794 42.059 0.072 0.000 1.259 157 L HN 0.320 nan 8.230 nan 0.000 0.418 158 W N 4.750 125.948 121.300 -0.169 0.000 2.358 158 W HA 0.369 5.022 4.660 -0.011 0.000 0.307 158 W C -0.206 176.258 176.519 -0.091 0.000 1.203 158 W CA -0.577 56.638 57.345 -0.216 0.000 1.279 158 W CB 1.573 30.721 29.460 -0.521 0.000 1.264 158 W HN 0.377 nan 8.180 nan 0.000 0.474 159 M N 4.618 124.301 119.600 0.137 0.000 2.129 159 M HA 0.221 4.694 4.480 -0.011 0.000 0.348 159 M C -0.594 175.725 176.300 0.032 0.000 1.116 159 M CA -0.075 55.260 55.300 0.058 0.000 1.022 159 M CB 0.924 33.550 32.600 0.043 0.000 1.599 159 M HN 0.315 nan 8.290 nan 0.000 0.449 160 H N 5.998 124.917 119.070 -0.251 0.000 2.572 160 H HA 0.594 5.143 4.556 -0.011 0.000 0.359 160 H C -2.826 172.358 175.328 -0.240 0.000 1.134 160 H CA -1.696 54.137 56.048 -0.357 0.000 1.187 160 H CB 2.413 31.844 29.762 -0.551 0.000 1.597 160 H HN 0.423 nan 8.280 nan 0.000 0.524 161 P HA 0.110 nan 4.420 nan 0.000 0.277 161 P C -0.855 176.198 177.300 -0.411 0.000 1.240 161 P CA -0.336 62.488 63.100 -0.459 0.000 0.798 161 P CB 2.167 33.547 31.700 -0.533 0.000 0.979 162 V N 3.661 123.533 119.914 -0.069 0.000 2.789 162 V HA 0.423 4.537 4.120 -0.011 0.000 0.311 162 V C -0.823 175.451 176.094 0.300 0.000 1.073 162 V CA -1.031 61.308 62.300 0.064 0.000 0.921 162 V CB 1.265 33.095 31.823 0.012 0.000 1.009 162 V HN 0.215 nan 8.190 nan 0.000 0.426 163 F N 3.720 123.992 119.950 0.536 0.000 2.623 163 F HA 0.195 4.717 4.527 -0.008 0.000 0.383 163 F C 0.802 176.698 175.800 0.160 0.000 1.077 163 F CA 0.236 58.405 58.000 0.282 0.000 1.268 163 F CB 0.088 39.189 39.000 0.167 0.000 1.053 163 F HN 0.570 nan 8.300 nan 0.000 0.571 164 D N 2.811 123.410 120.400 0.333 0.000 2.347 164 D HA 0.343 4.977 4.640 -0.011 0.000 0.235 164 D C 0.718 177.108 176.300 0.149 0.000 1.149 164 D CA -0.128 53.986 54.000 0.191 0.000 0.850 164 D CB 1.273 42.158 40.800 0.142 0.000 1.061 164 D HN 0.561 nan 8.370 nan 0.000 0.487 165 A N 4.794 127.684 122.820 0.117 0.000 2.067 165 A HA -0.126 4.187 4.320 -0.011 0.000 0.219 165 A C 1.962 179.570 177.584 0.040 0.000 1.158 165 A CA 0.765 52.841 52.037 0.064 0.000 0.661 165 A CB -0.169 18.865 19.000 0.056 0.000 0.801 165 A HN 0.651 nan 8.150 nan 0.000 0.452 166 R N 0.206 120.739 120.500 0.054 0.000 2.189 166 R HA -0.021 4.313 4.340 -0.011 0.000 0.223 166 R C -0.028 176.297 176.300 0.042 0.000 1.092 166 R CA 0.793 56.919 56.100 0.044 0.000 0.989 166 R CB -0.148 30.182 30.300 0.050 0.000 0.876 166 R HN 0.375 nan 8.270 nan 0.000 0.457 167 K N 1.780 122.212 120.400 0.054 0.000 2.234 167 K HA 0.259 4.572 4.320 -0.011 0.000 0.277 167 K C -2.438 174.169 176.600 0.011 0.000 1.038 167 K CA -2.028 54.292 56.287 0.055 0.000 0.888 167 K CB 1.273 33.839 32.500 0.110 0.000 1.091 167 K HN -0.169 nan 8.250 nan 0.000 0.467 168 P HA 0.047 nan 4.420 nan 0.000 0.272 168 P C -0.842 176.428 177.300 -0.050 0.000 1.230 168 P CA -0.092 62.986 63.100 -0.035 0.000 0.788 168 P CB 0.409 32.093 31.700 -0.028 0.000 0.949 169 D N -1.624 118.727 120.400 -0.081 0.000 2.907 169 D HA -0.134 4.499 4.640 -0.011 0.000 0.226 169 D C -0.463 175.766 176.300 -0.119 0.000 1.141 169 D CA 0.645 54.591 54.000 -0.090 0.000 0.779 169 D CB -2.040 38.726 40.800 -0.057 0.000 1.095 169 D HN 0.375 nan 8.370 nan 0.000 0.430 170 N N 1.453 120.032 118.700 -0.203 0.000 2.454 170 N HA 0.174 4.907 4.740 -0.011 0.000 0.260 170 N C 0.514 175.764 175.510 -0.433 0.000 1.218 170 N CA 0.494 53.332 53.050 -0.353 0.000 0.904 170 N CB 0.513 38.588 38.487 -0.686 0.000 1.065 170 N HN 0.574 nan 8.380 nan 0.000 0.462 171 N N -0.231 118.300 118.700 -0.281 0.000 2.774 171 N HA 0.353 5.086 4.740 -0.011 0.000 0.264 171 N C -0.013 175.403 175.510 -0.157 0.000 1.415 171 N CA -0.823 52.094 53.050 -0.222 0.000 0.815 171 N CB 0.905 39.314 38.487 -0.130 0.000 1.514 171 N HN 0.163 nan 8.380 nan 0.000 0.523 172 L N 0.141 121.252 121.223 -0.188 0.000 2.554 172 L HA 0.169 4.502 4.340 -0.011 0.000 0.226 172 L C 1.191 177.907 176.870 -0.256 0.000 1.137 172 L CA 0.110 54.782 54.840 -0.280 0.000 0.863 172 L CB -0.163 41.785 42.059 -0.185 0.000 0.985 172 L HN 0.489 nan 8.230 nan 0.000 0.451 173 V N -1.469 118.266 119.914 -0.297 0.000 2.426 173 V HA -0.046 4.067 4.120 -0.011 0.000 0.242 173 V C 1.552 177.292 176.094 -0.589 0.000 1.036 173 V CA 1.619 63.592 62.300 -0.544 0.000 1.044 173 V CB -0.233 31.096 31.823 -0.822 0.000 0.688 173 V HN 0.279 nan 8.190 nan 0.000 0.462 174 F N -0.897 119.034 119.950 -0.031 0.000 2.819 174 F HA 0.232 4.752 4.527 -0.012 0.000 0.325 174 F C 2.315 178.161 175.800 0.077 0.000 1.041 174 F CA 0.225 58.228 58.000 0.007 0.000 1.184 174 F CB -0.382 38.605 39.000 -0.022 0.000 1.019 174 F HN -0.104 nan 8.300 nan 0.000 0.590 175 S N -0.386 115.453 115.700 0.232 0.000 2.402 175 S HA -0.159 4.304 4.470 -0.011 0.000 0.229 175 S C 1.685 176.489 174.600 0.340 0.000 1.021 175 S CA 0.921 59.289 58.200 0.280 0.000 0.974 175 S CB -0.299 63.050 63.200 0.248 0.000 0.800 175 S HN 0.359 nan 8.310 nan 0.000 0.484 176 W N 2.495 123.889 121.300 0.156 0.000 2.388 176 W HA 0.040 4.696 4.660 -0.008 0.000 0.294 176 W C 2.019 178.575 176.519 0.062 0.000 1.212 176 W CA 0.534 57.885 57.345 0.009 0.000 1.271 176 W CB -0.719 28.662 29.460 -0.132 0.000 1.126 176 W HN 0.360 nan 8.180 nan 0.000 0.535 177 E N -0.806 119.595 120.200 0.336 0.000 2.107 177 E HA -0.213 4.130 4.350 -0.011 0.000 0.191 177 E C 1.854 178.615 176.600 0.267 0.000 0.982 177 E CA 1.029 57.584 56.400 0.259 0.000 0.809 177 E CB -1.321 28.516 29.700 0.228 0.000 0.756 177 E HN 0.343 nan 8.360 nan 0.000 0.459 178 Y N 2.492 122.887 120.300 0.157 0.000 2.224 178 Y HA -0.157 4.387 4.550 -0.009 0.000 0.289 178 Y C 1.980 177.952 175.900 0.120 0.000 1.146 178 Y CA 1.424 59.593 58.100 0.114 0.000 1.182 178 Y CB 0.053 38.569 38.460 0.094 0.000 0.983 178 Y HN -0.102 nan 8.280 nan 0.000 0.524 179 E N 0.257 120.499 120.200 0.071 0.000 2.106 179 E HA -0.152 4.191 4.350 -0.011 0.000 0.192 179 E C 2.380 178.964 176.600 -0.026 0.000 0.984 179 E CA 1.171 57.558 56.400 -0.022 0.000 0.806 179 E CB -0.537 29.238 29.700 0.126 0.000 0.750 179 E HN 0.519 nan 8.360 nan 0.000 0.458 180 L N 0.683 121.919 121.223 0.023 0.000 2.046 180 L HA -0.159 4.174 4.340 -0.011 0.000 0.208 180 L C 2.441 179.304 176.870 -0.013 0.000 1.077 180 L CA 1.081 55.914 54.840 -0.012 0.000 0.747 180 L CB -0.298 41.761 42.059 -0.001 0.000 0.896 180 L HN 0.006 nan 8.230 nan 0.000 0.432 181 S N -0.985 114.734 115.700 0.031 0.000 2.368 181 S HA -0.162 4.302 4.470 -0.011 0.000 0.224 181 S C 1.944 176.572 174.600 0.045 0.000 1.029 181 S CA 0.824 59.072 58.200 0.081 0.000 0.988 181 S CB -0.171 63.115 63.200 0.144 0.000 0.838 181 S HN 0.386 nan 8.310 nan 0.000 0.462 182 Q N 1.415 121.148 119.800 -0.112 0.000 2.030 182 Q HA -0.087 4.247 4.340 -0.011 0.000 0.204 182 Q C 2.594 178.583 176.000 -0.020 0.000 0.986 182 Q CA 1.674 57.399 55.803 -0.130 0.000 0.843 182 Q CB -0.907 27.639 28.738 -0.320 0.000 0.904 182 Q HN 0.570 nan 8.270 nan 0.000 0.420 183 A N 0.930 123.734 122.820 -0.027 0.000 1.892 183 A HA -0.217 4.096 4.320 -0.011 0.000 0.218 183 A C 2.240 179.840 177.584 0.026 0.000 1.188 183 A CA 1.954 53.996 52.037 0.008 0.000 0.631 183 A CB -0.628 18.369 19.000 -0.005 0.000 0.822 183 A HN 0.333 nan 8.150 nan 0.000 0.447 184 M N -1.581 118.006 119.600 -0.022 0.000 2.086 184 M HA -0.138 4.336 4.480 -0.011 0.000 0.261 184 M C 2.252 178.546 176.300 -0.009 0.000 1.067 184 M CA 1.644 56.892 55.300 -0.087 0.000 1.116 184 M CB -0.421 32.009 32.600 -0.282 0.000 1.348 184 M HN 0.479 nan 8.290 nan 0.000 0.407 185 L N 0.600 121.930 121.223 0.179 0.000 2.017 185 L HA -0.237 4.097 4.340 -0.011 0.000 0.208 185 L C 2.285 179.245 176.870 0.150 0.000 1.073 185 L CA 1.981 57.003 54.840 0.302 0.000 0.745 185 L CB -0.665 41.605 42.059 0.352 0.000 0.894 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 Q N -0.880 118.982 119.800 0.103 0.000 2.135 186 Q HA -0.217 4.116 4.340 -0.011 0.000 0.204 186 Q C 2.247 178.290 176.000 0.072 0.000 0.981 186 Q CA 2.038 57.888 55.803 0.078 0.000 0.856 186 Q CB -0.276 28.501 28.738 0.066 0.000 0.902 186 Q HN 0.533 nan 8.270 nan 0.000 0.425 187 L N -0.711 120.558 121.223 0.075 0.000 2.044 187 L HA -0.157 4.177 4.340 -0.011 0.000 0.205 187 L C 2.291 179.182 176.870 0.035 0.000 1.075 187 L CA 0.650 55.521 54.840 0.051 0.000 0.747 187 L CB -0.420 41.687 42.059 0.079 0.000 0.903 187 L HN 0.083 nan 8.230 nan 0.000 0.435 188 V N -0.545 119.403 119.914 0.057 0.000 2.287 188 V HA -0.289 3.824 4.120 -0.011 0.000 0.248 188 V C 2.434 178.650 176.094 0.203 0.000 1.053 188 V CA 1.616 63.981 62.300 0.109 0.000 1.027 188 V CB -0.502 31.278 31.823 -0.070 0.000 0.646 188 V HN 0.496 nan 8.190 nan 0.000 0.447 189 Q N 0.127 119.996 119.800 0.115 0.000 2.435 189 Q HA -0.029 4.304 4.340 -0.011 0.000 0.207 189 Q C 2.110 178.120 176.000 0.018 0.000 0.956 189 Q CA 1.297 57.106 55.803 0.009 0.000 0.917 189 Q CB -0.052 28.689 28.738 0.005 0.000 0.997 189 Q HN 0.806 nan 8.270 nan 0.000 0.497 190 S N -0.361 115.374 115.700 0.058 0.000 2.614 190 S HA 0.074 4.537 4.470 -0.011 0.000 0.230 190 S C -0.155 174.485 174.600 0.066 0.000 0.952 190 S CA -0.263 57.968 58.200 0.052 0.000 0.949 190 S CB 0.272 63.499 63.200 0.046 0.000 0.786 190 S HN 0.081 nan 8.310 nan 0.000 0.478 191 D N 0.232 120.702 120.400 0.116 0.000 2.746 191 D HA -0.133 4.500 4.640 -0.011 0.000 0.236 191 D C 0.402 176.718 176.300 0.027 0.000 1.129 191 D CA 0.553 54.622 54.000 0.116 0.000 0.691 191 D CB -1.648 39.211 40.800 0.098 0.000 1.077 191 D HN 0.480 nan 8.370 nan 0.000 0.432 192 L N -1.030 120.179 121.223 -0.024 0.000 2.027 192 L HA -0.046 4.288 4.340 -0.011 0.000 0.206 192 L C 1.912 178.682 176.870 -0.165 0.000 1.074 192 L CA 1.781 56.543 54.840 -0.130 0.000 0.745 192 L CB -0.219 41.626 42.059 -0.356 0.000 0.898 192 L HN 0.113 nan 8.230 nan 0.000 0.433 193 F N -0.932 119.016 119.950 -0.002 0.000 2.797 193 F HA 0.055 4.576 4.527 -0.011 0.000 0.302 193 F C 2.268 178.028 175.800 -0.068 0.000 1.130 193 F CA 0.172 58.144 58.000 -0.046 0.000 1.387 193 F CB -0.392 38.537 39.000 -0.118 0.000 1.107 193 F HN 0.169 nan 8.300 nan 0.000 0.577 194 Q N 0.180 120.015 119.800 0.059 0.000 2.123 194 Q HA -0.086 4.247 4.340 -0.011 0.000 0.196 194 Q C 1.558 177.496 176.000 -0.104 0.000 0.958 194 Q CA 1.229 57.016 55.803 -0.026 0.000 0.841 194 Q CB -0.327 28.390 28.738 -0.035 0.000 0.915 194 Q HN 0.346 nan 8.270 nan 0.000 0.455 195 D N -0.552 119.725 120.400 -0.204 0.000 2.137 195 D HA -0.089 4.544 4.640 -0.011 0.000 0.202 195 D C 0.125 175.986 176.300 -0.732 0.000 0.970 195 D CA 1.020 54.703 54.000 -0.527 0.000 0.837 195 D CB 0.153 40.522 40.800 -0.718 0.000 0.981 195 D HN 0.251 nan 8.370 nan 0.000 0.475 196 Y N -0.052 120.246 120.300 -0.003 0.000 2.562 196 Y HA 0.258 4.801 4.550 -0.011 0.000 0.363 196 Y C -1.755 174.220 175.900 0.125 0.000 0.991 196 Y CA -2.044 56.062 58.100 0.011 0.000 1.121 196 Y CB 1.289 39.718 38.460 -0.050 0.000 1.159 196 Y HN -0.089 nan 8.280 nan 0.000 0.651 197 P HA -0.155 nan 4.420 nan 0.000 0.222 197 P C 0.638 178.045 177.300 0.179 0.000 1.147 197 P CA 1.446 64.668 63.100 0.203 0.000 0.790 197 P CB 0.351 32.096 31.700 0.075 0.000 0.780 198 N N -0.705 118.097 118.700 0.169 0.000 2.336 198 N HA -0.002 4.731 4.740 -0.011 0.000 0.189 198 N C 0.418 176.015 175.510 0.146 0.000 1.113 198 N CA -0.270 52.864 53.050 0.140 0.000 0.858 198 N CB -1.123 37.439 38.487 0.125 0.000 0.970 198 N HN 0.045 nan 8.380 nan 0.000 0.471 199 L N 1.244 122.594 121.223 0.212 0.000 2.499 199 L HA 0.175 4.508 4.340 -0.011 0.000 0.273 199 L C -0.383 176.638 176.870 0.252 0.000 1.195 199 L CA 0.339 55.283 54.840 0.173 0.000 0.882 199 L CB 0.264 42.394 42.059 0.118 0.000 1.133 199 L HN 0.078 nan 8.230 nan 0.000 0.483 200 K N 7.121 127.591 120.400 0.117 0.000 2.293 200 K HA 0.550 4.863 4.320 -0.011 0.000 0.267 200 K C -1.113 175.517 176.600 0.051 0.000 1.010 200 K CA -0.214 56.119 56.287 0.076 0.000 0.875 200 K CB 1.173 33.572 32.500 -0.168 0.000 1.106 200 K HN 0.536 nan 8.250 nan 0.000 0.450 201 I N 4.030 124.710 120.570 0.183 0.000 2.418 201 I HA 0.230 4.393 4.170 -0.011 0.000 0.287 201 I C -0.896 175.315 176.117 0.157 0.000 1.008 201 I CA -1.160 60.242 61.300 0.171 0.000 1.104 201 I CB 1.553 39.764 38.000 0.352 0.000 1.264 201 I HN 0.371 nan 8.210 nan 0.000 0.438 202 L N 8.292 129.432 121.223 -0.138 0.000 2.265 202 L HA 0.478 4.812 4.340 -0.011 0.000 0.288 202 L C -0.629 176.195 176.870 -0.076 0.000 1.058 202 L CA -0.105 54.597 54.840 -0.229 0.000 0.809 202 L CB 1.169 42.761 42.059 -0.778 0.000 1.179 202 L HN 0.334 nan 8.230 nan 0.000 0.429 203 V N 5.157 125.075 119.914 0.007 0.000 2.370 203 V HA 0.260 4.373 4.120 -0.011 0.000 0.279 203 V C 0.071 176.183 176.094 0.030 0.000 1.029 203 V CA -0.753 61.552 62.300 0.008 0.000 0.870 203 V CB 0.814 32.592 31.823 -0.075 0.000 0.984 203 V HN 0.701 nan 8.190 nan 0.000 0.451 204 H N 4.949 123.927 119.070 -0.154 0.000 2.929 204 H HA 0.127 4.676 4.556 -0.011 0.000 0.358 204 H C 0.798 175.933 175.328 -0.322 0.000 1.111 204 H CA 0.880 56.677 56.048 -0.418 0.000 1.409 204 H CB 0.133 29.377 29.762 -0.864 0.000 1.373 204 H HN 0.775 nan 8.280 nan 0.000 0.610 205 H N 1.890 120.782 119.070 -0.295 0.000 2.826 205 H HA -0.152 4.398 4.556 -0.011 0.000 0.306 205 H C 0.955 176.242 175.328 -0.069 0.000 1.235 205 H CA 0.905 56.813 56.048 -0.235 0.000 1.150 205 H CB -2.013 27.596 29.762 -0.255 0.000 1.409 205 H HN 0.855 nan 8.280 nan 0.000 0.420 206 A N -1.747 121.108 122.820 0.060 0.000 2.860 206 A HA -0.013 4.300 4.320 -0.011 0.000 0.267 206 A C 2.151 179.813 177.584 0.129 0.000 1.421 206 A CA 1.933 54.019 52.037 0.081 0.000 0.831 206 A CB -1.820 17.244 19.000 0.106 0.000 1.041 206 A HN 2.323 nan 8.150 nan 0.000 0.623 207 G N -2.985 105.863 108.800 0.079 0.000 2.143 207 G HA2 0.301 4.255 3.960 -0.011 0.000 0.249 207 G HA3 0.301 4.255 3.960 -0.011 0.000 0.249 207 G C 1.030 176.035 174.900 0.175 0.000 0.981 207 G CA 1.169 46.367 45.100 0.164 0.000 0.665 207 G HN 2.890 nan 8.290 nan 0.000 0.528 208 A N -0.770 122.135 122.820 0.141 0.000 5.308 208 A HA -0.311 4.002 4.320 -0.011 0.000 0.321 208 A C 1.866 179.549 177.584 0.166 0.000 1.849 208 A CA 3.117 55.242 52.037 0.148 0.000 0.713 208 A CB -1.425 17.657 19.000 0.138 0.000 1.360 208 A HN 1.293 nan 8.150 nan 0.000 0.384 209 M N -0.278 119.438 119.600 0.192 0.000 2.619 209 M HA 0.047 4.520 4.480 -0.011 0.000 0.251 209 M C 1.755 178.194 176.300 0.231 0.000 1.106 209 M CA 0.998 56.459 55.300 0.268 0.000 1.086 209 M CB -0.218 32.565 32.600 0.304 0.000 1.465 209 M HN 0.469 nan 8.290 nan 0.000 0.506 210 V N 1.331 121.312 119.914 0.111 0.000 2.261 210 V HA -0.165 3.948 4.120 -0.011 0.000 0.246 210 V C -0.475 175.394 176.094 -0.375 0.000 1.047 210 V CA 2.035 64.276 62.300 -0.098 0.000 1.015 210 V CB -1.777 30.044 31.823 -0.004 0.000 0.642 210 V HN 0.290 nan 8.190 nan 0.000 0.446 211 P HA -0.164 nan 4.420 nan 0.000 0.218 211 P C 1.635 178.817 177.300 -0.197 0.000 1.148 211 P CA 1.476 64.364 63.100 -0.354 0.000 0.822 211 P CB -0.089 31.590 31.700 -0.036 0.000 0.784 212 F N -1.433 118.355 119.950 -0.270 0.000 2.234 212 F HA 0.065 4.585 4.527 -0.011 0.000 0.296 212 F C 1.202 176.614 175.800 -0.647 0.000 1.089 212 F CA 1.175 58.903 58.000 -0.454 0.000 1.343 212 F CB -0.082 38.594 39.000 -0.539 0.000 1.040 212 F HN -0.251 nan 8.300 nan 0.000 0.498 213 F N -0.185 119.763 119.950 -0.004 0.000 2.850 213 F HA 0.174 4.695 4.527 -0.010 0.000 0.306 213 F C 2.004 177.705 175.800 -0.165 0.000 1.162 213 F CA 0.080 58.037 58.000 -0.071 0.000 1.327 213 F CB -0.784 38.221 39.000 0.009 0.000 0.953 213 F HN -0.093 nan 8.300 nan 0.000 0.507 214 S N -0.783 114.823 115.700 -0.156 0.000 2.399 214 S HA -0.132 4.331 4.470 -0.011 0.000 0.231 214 S C 2.450 177.032 174.600 -0.029 0.000 1.022 214 S CA 1.199 59.291 58.200 -0.180 0.000 0.983 214 S CB -0.966 62.086 63.200 -0.247 0.000 0.803 214 S HN 0.427 nan 8.310 nan 0.000 0.480 215 G N 2.137 110.934 108.800 -0.005 0.000 2.440 215 G HA2 -0.197 3.756 3.960 -0.011 0.000 0.218 215 G HA3 -0.197 3.756 3.960 -0.011 0.000 0.218 215 G C 1.702 176.711 174.900 0.182 0.000 1.154 215 G CA 0.643 45.801 45.100 0.097 0.000 0.767 215 G HN 0.516 nan 8.290 nan 0.000 0.552 216 R N -0.216 120.350 120.500 0.111 0.000 2.081 216 R HA 0.030 4.363 4.340 -0.011 0.000 0.235 216 R C 2.618 178.957 176.300 0.065 0.000 1.131 216 R CA 1.113 57.272 56.100 0.098 0.000 0.960 216 R CB -0.418 29.939 30.300 0.095 0.000 0.856 216 R HN 0.399 nan 8.270 nan 0.000 0.436 217 I N 1.084 121.649 120.570 -0.008 0.000 2.142 217 I HA -0.280 3.883 4.170 -0.011 0.000 0.240 217 I C 1.581 177.693 176.117 -0.008 0.000 1.078 217 I CA 1.344 62.590 61.300 -0.091 0.000 1.343 217 I CB -0.346 37.473 38.000 -0.301 0.000 1.046 217 I HN 0.089 nan 8.210 nan 0.000 0.405 218 D N -0.234 120.174 120.400 0.012 0.000 2.218 218 D HA -0.181 4.453 4.640 -0.011 0.000 0.204 218 D C 1.852 178.063 176.300 -0.150 0.000 0.976 218 D CA 1.467 55.438 54.000 -0.048 0.000 0.853 218 D CB -0.280 40.475 40.800 -0.076 0.000 0.939 218 D HN 0.490 nan 8.370 nan 0.000 0.481 219 H N -1.182 117.893 119.070 0.008 0.000 2.575 219 H HA 0.308 4.858 4.556 -0.011 0.000 0.267 219 H C 1.733 177.071 175.328 0.016 0.000 0.966 219 H CA 0.182 56.237 56.048 0.011 0.000 1.165 219 H CB 0.646 30.411 29.762 0.004 0.000 1.433 219 H HN 0.094 nan 8.280 nan 0.000 0.544 220 I N -0.738 119.892 120.570 0.100 0.000 3.300 220 I HA 0.043 4.207 4.170 -0.011 0.000 0.279 220 I C -0.289 175.866 176.117 0.063 0.000 1.172 220 I CA 0.129 61.472 61.300 0.072 0.000 1.431 220 I CB 0.561 38.596 38.000 0.057 0.000 1.240 220 I HN -0.012 nan 8.210 nan 0.000 0.453 221 L N 1.297 122.563 121.223 0.071 0.000 2.379 221 L HA 0.205 4.538 4.340 -0.011 0.000 0.269 221 L C -0.080 176.852 176.870 0.103 0.000 1.084 221 L CA -0.432 54.470 54.840 0.104 0.000 0.802 221 L CB 0.385 42.547 42.059 0.172 0.000 1.175 221 L HN 0.151 nan 8.230 nan 0.000 0.448 222 D N 0.133 120.615 120.400 0.136 0.000 2.354 222 D HA -0.070 4.563 4.640 -0.011 0.000 0.238 222 D C 0.955 177.327 176.300 0.120 0.000 1.250 222 D CA -0.168 53.907 54.000 0.125 0.000 0.911 222 D CB 0.468 41.360 40.800 0.153 0.000 1.163 222 D HN 0.615 nan 8.370 nan 0.000 0.456 223 E N 0.203 120.442 120.200 0.065 0.000 2.070 223 E HA -0.315 4.028 4.350 -0.011 0.000 0.197 223 E C 1.861 178.482 176.600 0.034 0.000 1.004 223 E CA 2.611 59.030 56.400 0.032 0.000 0.805 223 E CB -0.172 29.530 29.700 0.005 0.000 0.744 223 E HN 0.616 nan 8.360 nan 0.000 0.451 224 K N -1.161 119.242 120.400 0.004 0.000 2.148 224 K HA -0.177 4.136 4.320 -0.011 0.000 0.204 224 K C 1.792 178.324 176.600 -0.115 0.000 1.050 224 K CA 1.765 57.995 56.287 -0.096 0.000 0.942 224 K CB -0.457 31.929 32.500 -0.191 0.000 0.724 224 K HN 0.325 nan 8.250 nan 0.000 0.446 225 H N 0.764 119.907 119.070 0.123 0.000 2.415 225 H HA 0.200 4.749 4.556 -0.011 0.000 0.297 225 H C 2.247 177.766 175.328 0.318 0.000 1.048 225 H CA 1.140 57.306 56.048 0.196 0.000 1.365 225 H CB 0.092 29.966 29.762 0.187 0.000 1.421 225 H HN 0.405 nan 8.280 nan 0.000 0.533 226 A N 0.927 123.953 122.820 0.343 0.000 1.883 226 A HA -0.215 4.099 4.320 -0.011 0.000 0.217 226 A C 2.023 179.789 177.584 0.303 0.000 1.186 226 A CA 1.579 53.792 52.037 0.294 0.000 0.624 226 A CB -0.244 18.836 19.000 0.132 0.000 0.822 226 A HN 0.298 nan 8.150 nan 0.000 0.444 227 Q N -0.221 119.680 119.800 0.168 0.000 2.297 227 Q HA -0.106 4.227 4.340 -0.011 0.000 0.204 227 Q C 1.140 177.189 176.000 0.082 0.000 0.962 227 Q CA 1.127 56.978 55.803 0.080 0.000 0.879 227 Q CB -0.460 28.274 28.738 -0.007 0.000 0.947 227 Q HN 0.610 nan 8.270 nan 0.000 0.462 228 D N -0.108 120.374 120.400 0.137 0.000 2.218 228 D HA -0.105 4.528 4.640 -0.011 0.000 0.204 228 D C 1.272 177.623 176.300 0.085 0.000 0.976 228 D CA 0.576 54.614 54.000 0.062 0.000 0.853 228 D CB -0.223 40.668 40.800 0.152 0.000 0.939 228 D HN 0.213 nan 8.370 nan 0.000 0.481 229 F N 0.837 120.939 119.950 0.254 0.000 2.365 229 F HA -0.027 4.493 4.527 -0.011 0.000 0.300 229 F C 2.124 178.225 175.800 0.501 0.000 1.090 229 F CA 0.833 59.134 58.000 0.502 0.000 1.408 229 F CB 0.108 39.383 39.000 0.458 0.000 1.060 229 F HN -0.135 nan 8.300 nan 0.000 0.534 230 K N -0.159 120.416 120.400 0.291 0.000 2.459 230 K HA -0.038 4.276 4.320 -0.011 0.000 0.193 230 K C 1.668 178.233 176.600 -0.058 0.000 1.030 230 K CA 0.319 56.613 56.287 0.011 0.000 1.026 230 K CB 0.085 32.397 32.500 -0.314 0.000 0.809 230 K HN 0.106 nan 8.250 nan 0.000 0.504 231 K N 0.290 120.542 120.400 -0.248 0.000 2.366 231 K HA 0.020 4.334 4.320 -0.011 0.000 0.198 231 K C 0.382 176.725 176.600 -0.429 0.000 1.044 231 K CA 0.496 56.450 56.287 -0.555 0.000 0.973 231 K CB 0.023 31.723 32.500 -1.334 0.000 0.767 231 K HN 0.007 nan 8.250 nan 0.000 0.475 232 F N 0.629 120.555 119.950 -0.040 0.000 2.450 232 F HA 0.080 4.601 4.527 -0.010 0.000 0.339 232 F C 0.827 176.599 175.800 -0.046 0.000 1.146 232 F CA -0.292 57.761 58.000 0.088 0.000 1.267 232 F CB 0.174 39.287 39.000 0.188 0.000 1.178 232 F HN -0.118 nan 8.300 nan 0.000 0.585 233 Y N 0.692 121.044 120.300 0.086 0.000 2.419 233 Y HA 0.580 5.123 4.550 -0.011 0.000 0.328 233 Y C 0.029 175.813 175.900 -0.192 0.000 1.162 233 Y CA -0.989 57.035 58.100 -0.126 0.000 1.174 233 Y CB 1.624 39.922 38.460 -0.270 0.000 1.228 233 Y HN 0.386 nan 8.280 nan 0.000 0.473 234 V N -1.133 118.699 119.914 -0.136 0.000 2.914 234 V HA 0.664 4.778 4.120 -0.011 0.000 0.314 234 V C -0.915 175.157 176.094 -0.036 0.000 1.084 234 V CA -1.000 61.210 62.300 -0.150 0.000 0.963 234 V CB 1.803 33.437 31.823 -0.315 0.000 1.025 234 V HN 0.778 nan 8.190 nan 0.000 0.432 235 D N 0.902 121.309 120.400 0.011 0.000 2.506 235 D HA 0.419 5.053 4.640 -0.011 0.000 0.272 235 D C 0.779 177.112 176.300 0.055 0.000 1.214 235 D CA 0.195 54.227 54.000 0.054 0.000 1.067 235 D CB 1.055 41.930 40.800 0.126 0.000 1.117 235 D HN 0.886 nan 8.370 nan 0.000 0.578 236 T N -4.400 110.189 114.554 0.059 0.000 3.243 236 T HA 0.490 4.834 4.350 -0.011 0.000 0.264 236 T C 0.593 175.324 174.700 0.052 0.000 1.000 236 T CA -0.415 61.728 62.100 0.071 0.000 0.901 236 T CB -0.575 68.365 68.868 0.119 0.000 1.083 236 T HN 0.559 nan 8.240 nan 0.000 0.559 237 A N 2.305 125.146 122.820 0.036 0.000 3.063 237 A HA 0.591 4.905 4.320 -0.011 0.000 0.263 237 A C 0.938 178.556 177.584 0.056 0.000 1.736 237 A CA -0.695 51.361 52.037 0.033 0.000 1.408 237 A CB -1.346 17.642 19.000 -0.020 0.000 1.108 237 A HN 0.911 nan 8.150 nan 0.000 0.621 238 I N -2.747 117.832 120.570 0.015 0.000 3.621 238 I HA 0.372 4.536 4.170 -0.011 0.000 0.325 238 I C -0.024 176.077 176.117 -0.027 0.000 1.554 238 I CA -0.546 60.731 61.300 -0.039 0.000 1.053 238 I CB -0.071 37.920 38.000 -0.015 0.000 1.302 238 I HN 0.159 nan 8.210 nan 0.000 0.518 239 L N 2.258 123.480 121.223 -0.003 0.000 3.608 239 L HA -0.253 4.080 4.340 -0.011 0.000 0.422 239 L C 0.895 177.781 176.870 0.027 0.000 1.260 239 L CA 0.718 55.565 54.840 0.011 0.000 0.889 239 L CB -1.941 40.109 42.059 -0.016 0.000 1.821 239 L HN 0.965 nan 8.230 nan 0.000 0.884 240 G N -1.139 107.690 108.800 0.049 0.000 2.594 240 G HA2 -0.159 3.794 3.960 -0.011 0.000 0.217 240 G HA3 -0.159 3.794 3.960 -0.011 0.000 0.217 240 G C 0.021 174.950 174.900 0.049 0.000 1.163 240 G CA -0.019 45.115 45.100 0.056 0.000 1.074 240 G HN 0.772 nan 8.290 nan 0.000 0.589 241 N N -0.238 118.486 118.700 0.039 0.000 2.621 241 N HA -0.145 4.589 4.740 -0.011 0.000 0.269 241 N C 1.219 176.756 175.510 0.045 0.000 1.154 241 N CA 1.824 54.896 53.050 0.036 0.000 0.696 241 N CB -1.187 37.315 38.487 0.025 0.000 0.878 241 N HN 1.007 nan 8.380 nan 0.000 0.550 242 T N 0.781 115.363 114.554 0.046 0.000 2.635 242 T HA -0.123 4.220 4.350 -0.011 0.000 0.267 242 T C -0.819 173.909 174.700 0.047 0.000 1.040 242 T CA 2.145 64.273 62.100 0.047 0.000 1.156 242 T CB -0.533 68.361 68.868 0.044 0.000 0.863 242 T HN 0.473 nan 8.240 nan 0.000 0.430 243 P HA 0.093 nan 4.420 nan 0.000 0.223 243 P C 1.249 178.586 177.300 0.062 0.000 1.151 243 P CA 1.067 64.196 63.100 0.049 0.000 0.787 243 P CB -0.142 31.585 31.700 0.045 0.000 0.788 244 A N 0.402 123.260 122.820 0.064 0.000 1.897 244 A HA -0.082 4.232 4.320 -0.011 0.000 0.215 244 A C 2.374 180.011 177.584 0.088 0.000 1.181 244 A CA 1.018 53.102 52.037 0.077 0.000 0.620 244 A CB -1.528 17.507 19.000 0.058 0.000 0.821 244 A HN 0.095 nan 8.150 nan 0.000 0.443 245 L N -0.767 120.502 121.223 0.077 0.000 2.079 245 L HA -0.272 4.061 4.340 -0.011 0.000 0.210 245 L C 2.867 179.789 176.870 0.086 0.000 1.081 245 L CA 1.833 56.722 54.840 0.083 0.000 0.752 245 L CB -0.483 41.614 42.059 0.064 0.000 0.896 245 L HN 0.495 nan 8.230 nan 0.000 0.433 246 Q N 0.410 120.253 119.800 0.071 0.000 2.084 246 Q HA -0.230 4.104 4.340 -0.011 0.000 0.202 246 Q C 2.045 178.092 176.000 0.078 0.000 0.978 246 Q CA 1.650 57.492 55.803 0.065 0.000 0.844 246 Q CB -0.423 28.344 28.738 0.048 0.000 0.898 246 Q HN 0.346 nan 8.270 nan 0.000 0.426 247 L N 0.182 121.455 121.223 0.083 0.000 2.042 247 L HA -0.079 4.254 4.340 -0.011 0.000 0.210 247 L C 2.063 179.012 176.870 0.132 0.000 1.076 247 L CA 2.370 57.262 54.840 0.086 0.000 0.749 247 L CB -1.178 40.935 42.059 0.089 0.000 0.893 247 L HN 0.264 nan 8.230 nan 0.000 0.432 248 A N -0.536 122.391 122.820 0.178 0.000 1.930 248 A HA -0.137 4.177 4.320 -0.011 0.000 0.217 248 A C 2.249 180.026 177.584 0.321 0.000 1.175 248 A CA 1.898 54.121 52.037 0.309 0.000 0.627 248 A CB -0.788 18.393 19.000 0.302 0.000 0.815 248 A HN 0.517 nan 8.150 nan 0.000 0.443 249 I N -0.026 120.660 120.570 0.194 0.000 2.252 249 I HA -0.218 3.946 4.170 -0.011 0.000 0.245 249 I C 1.745 177.925 176.117 0.104 0.000 1.102 249 I CA 1.324 62.712 61.300 0.147 0.000 1.385 249 I CB -0.450 37.605 38.000 0.092 0.000 1.064 249 I HN 0.202 nan 8.210 nan 0.000 0.414 250 D N 0.076 120.528 120.400 0.085 0.000 2.149 250 D HA -0.242 4.392 4.640 -0.011 0.000 0.198 250 D C 1.890 178.202 176.300 0.020 0.000 0.990 250 D CA 1.526 55.552 54.000 0.043 0.000 0.839 250 D CB -0.288 40.536 40.800 0.040 0.000 0.948 250 D HN 0.389 nan 8.370 nan 0.000 0.460 251 Y N -0.407 119.842 120.300 -0.085 0.000 2.201 251 Y HA -0.152 4.392 4.550 -0.010 0.000 0.292 251 Y C 1.758 177.487 175.900 -0.285 0.000 1.119 251 Y CA 1.332 59.294 58.100 -0.230 0.000 1.127 251 Y CB -0.320 37.919 38.460 -0.368 0.000 1.019 251 Y HN -0.081 nan 8.280 nan 0.000 0.514 252 Y N 0.313 120.598 120.300 -0.026 0.000 2.517 252 Y HA 0.334 4.877 4.550 -0.012 0.000 0.281 252 Y C 1.313 177.058 175.900 -0.258 0.000 1.125 252 Y CA 0.459 58.459 58.100 -0.166 0.000 1.283 252 Y CB -0.235 38.259 38.460 0.057 0.000 1.042 252 Y HN 0.188 nan 8.280 nan 0.000 0.547 253 G N 0.498 109.294 108.800 -0.007 0.000 2.716 253 G HA2 -0.266 3.687 3.960 -0.011 0.000 0.686 253 G HA3 -0.266 3.687 3.960 -0.011 0.000 0.686 253 G C 0.308 175.252 174.900 0.072 0.000 1.337 253 G CA -0.210 44.877 45.100 -0.021 0.000 0.829 253 G HN 0.228 nan 8.290 nan 0.000 0.599 254 I N 0.364 120.976 120.570 0.069 0.000 2.361 254 I HA -0.037 4.126 4.170 -0.011 0.000 0.251 254 I C 2.031 178.228 176.117 0.133 0.000 1.133 254 I CA 2.275 63.631 61.300 0.093 0.000 1.413 254 I CB -0.043 37.998 38.000 0.067 0.000 1.073 254 I HN 0.545 nan 8.210 nan 0.000 0.424 255 D N -0.812 119.686 120.400 0.163 0.000 2.350 255 D HA -0.122 4.511 4.640 -0.011 0.000 0.216 255 D C 1.483 177.964 176.300 0.300 0.000 0.968 255 D CA 1.102 55.239 54.000 0.227 0.000 0.894 255 D CB -0.231 40.718 40.800 0.248 0.000 0.909 255 D HN 0.577 nan 8.370 nan 0.000 0.520 256 H N -0.874 118.228 119.070 0.052 0.000 2.755 256 H HA 0.221 4.770 4.556 -0.011 0.000 0.273 256 H C -0.231 175.128 175.328 0.051 0.000 1.055 256 H CA -0.041 56.001 56.048 -0.010 0.000 1.191 256 H CB 1.631 31.246 29.762 -0.245 0.000 1.536 256 H HN -0.134 nan 8.280 nan 0.000 0.529 257 V N 2.719 122.735 119.914 0.170 0.000 2.357 257 V HA 0.213 4.327 4.120 -0.011 0.000 0.284 257 V C -0.599 175.556 176.094 0.102 0.000 1.018 257 V CA -0.554 61.811 62.300 0.109 0.000 0.841 257 V CB 1.778 33.669 31.823 0.114 0.000 0.991 257 V HN 0.099 nan 8.190 nan 0.000 0.437 258 L N 5.053 126.329 121.223 0.089 0.000 2.362 258 L HA 0.534 4.867 4.340 -0.011 0.000 0.275 258 L C -0.313 176.647 176.870 0.150 0.000 0.998 258 L CA -0.384 54.523 54.840 0.113 0.000 0.820 258 L CB 1.545 43.646 42.059 0.070 0.000 1.270 258 L HN 0.557 nan 8.230 nan 0.000 0.415 259 F N 2.280 122.244 119.950 0.022 0.000 2.623 259 F HA 0.446 4.967 4.527 -0.011 0.000 0.383 259 F C 0.680 176.533 175.800 0.088 0.000 1.077 259 F CA 0.288 58.318 58.000 0.050 0.000 1.268 259 F CB 0.091 39.173 39.000 0.137 0.000 1.053 259 F HN 0.443 nan 8.300 nan 0.000 0.571 260 G N 3.197 111.742 108.800 -0.425 0.000 2.742 260 G HA2 0.428 4.382 3.960 -0.011 0.000 0.296 260 G HA3 0.428 4.382 3.960 -0.011 0.000 0.296 260 G C -0.248 174.428 174.900 -0.372 0.000 1.436 260 G CA -0.179 44.706 45.100 -0.358 0.000 0.928 260 G HN 0.830 nan 8.290 nan 0.000 0.520 261 T N -2.285 112.105 114.554 -0.273 0.000 2.964 261 T HA 0.235 4.578 4.350 -0.011 0.000 0.249 261 T C 0.818 175.540 174.700 0.037 0.000 1.000 261 T CA 1.236 63.246 62.100 -0.149 0.000 0.992 261 T CB 0.283 69.043 68.868 -0.180 0.000 1.087 261 T HN 0.797 nan 8.240 nan 0.000 0.489 262 D N 1.225 121.705 120.400 0.133 0.000 3.017 262 D HA -0.111 4.522 4.640 -0.011 0.000 0.220 262 D C 0.205 176.691 176.300 0.309 0.000 1.141 262 D CA 0.667 54.866 54.000 0.332 0.000 0.848 262 D CB -1.519 39.501 40.800 0.366 0.000 1.102 262 D HN 0.951 nan 8.370 nan 0.000 0.427 263 A N 0.542 123.401 122.820 0.064 0.000 2.498 263 A HA 0.457 4.770 4.320 -0.011 0.000 0.239 263 A C -1.336 176.159 177.584 -0.148 0.000 1.068 263 A CA -0.248 51.754 52.037 -0.059 0.000 0.766 263 A CB 0.519 19.427 19.000 -0.153 0.000 1.003 263 A HN 0.161 nan 8.150 nan 0.000 0.497 264 P HA 0.208 nan 4.420 nan 0.000 0.259 264 P C -0.442 176.719 177.300 -0.233 0.000 1.530 264 P CA -0.217 62.714 63.100 -0.281 0.000 1.022 264 P CB -0.179 31.354 31.700 -0.278 0.000 1.514 265 F N 0.926 120.910 119.950 0.058 0.000 2.440 265 F HA 0.383 4.905 4.527 -0.010 0.000 0.323 265 F C 2.043 177.872 175.800 0.049 0.000 1.192 265 F CA 0.920 58.956 58.000 0.060 0.000 1.252 265 F CB -0.267 38.770 39.000 0.061 0.000 1.214 265 F HN 0.099 nan 8.300 nan 0.000 0.578 266 A N -0.392 122.594 122.820 0.275 0.000 2.617 266 A HA -0.254 4.060 4.320 -0.011 0.000 0.236 266 A C 0.152 177.792 177.584 0.094 0.000 0.551 266 A CA 1.416 53.544 52.037 0.151 0.000 1.144 266 A CB -2.093 16.976 19.000 0.115 0.000 1.384 266 A HN 0.593 nan 8.150 nan 0.000 0.694 267 V N 2.491 122.450 119.914 0.076 0.000 2.378 267 V HA 0.542 4.656 4.120 -0.011 0.000 0.288 267 V C 0.215 176.326 176.094 0.028 0.000 1.016 267 V CA -0.430 61.897 62.300 0.045 0.000 0.840 267 V CB 1.486 33.330 31.823 0.034 0.000 0.994 267 V HN 0.493 nan 8.190 nan 0.000 0.431 268 M N 6.865 126.483 119.600 0.029 0.000 2.250 268 M HA 0.366 4.839 4.480 -0.011 0.000 0.344 268 M C -1.016 175.288 176.300 0.008 0.000 1.150 268 M CA -1.975 53.336 55.300 0.018 0.000 1.147 268 M CB 0.998 33.615 32.600 0.028 0.000 1.498 268 M HN 0.398 nan 8.290 nan 0.000 0.461 269 P HA 0.169 nan 4.420 nan 0.000 0.239 269 P C 0.386 177.663 177.300 -0.038 0.000 1.188 269 P CA 0.441 63.536 63.100 -0.009 0.000 0.794 269 P CB 0.643 32.342 31.700 -0.002 0.000 0.937 270 S N -1.129 114.537 115.700 -0.056 0.000 2.847 270 S HA 0.531 4.994 4.470 -0.011 0.000 0.254 270 S C 0.573 175.093 174.600 -0.134 0.000 1.039 270 S CA 0.190 58.325 58.200 -0.109 0.000 1.113 270 S CB 0.920 64.047 63.200 -0.123 0.000 1.092 270 S HN 0.553 nan 8.310 nan 0.000 0.620 271 G N 1.187 109.941 108.800 -0.078 0.000 2.541 271 G HA2 0.206 4.160 3.960 -0.011 0.000 0.686 271 G HA3 0.206 4.160 3.960 -0.011 0.000 0.686 271 G C -0.041 174.847 174.900 -0.019 0.000 1.286 271 G CA -0.471 44.597 45.100 -0.052 0.000 0.894 271 G HN 0.568 nan 8.290 nan 0.000 0.575 272 A N -0.454 122.372 122.820 0.011 0.000 2.476 272 A HA 0.426 4.739 4.320 -0.011 0.000 0.263 272 A C 1.599 179.227 177.584 0.074 0.000 1.342 272 A CA 1.317 53.378 52.037 0.041 0.000 0.926 272 A CB -0.308 18.723 19.000 0.051 0.000 1.019 272 A HN 0.798 nan 8.150 nan 0.000 0.515 273 D N 0.270 120.709 120.400 0.066 0.000 2.157 273 D HA -0.276 4.358 4.640 -0.011 0.000 0.191 273 D C 1.796 178.220 176.300 0.208 0.000 1.004 273 D CA 2.050 56.155 54.000 0.175 0.000 0.854 273 D CB 0.105 40.963 40.800 0.097 0.000 0.936 273 D HN 0.727 nan 8.370 nan 0.000 0.446 274 Q N 0.075 119.943 119.800 0.113 0.000 2.083 274 Q HA -0.119 4.215 4.340 -0.011 0.000 0.198 274 Q C 2.666 178.729 176.000 0.104 0.000 0.969 274 Q CA 1.408 57.266 55.803 0.092 0.000 0.838 274 Q CB -0.122 28.648 28.738 0.053 0.000 0.900 274 Q HN 0.548 nan 8.270 nan 0.000 0.436 275 I N -2.445 118.184 120.570 0.098 0.000 2.439 275 I HA -0.125 4.038 4.170 -0.011 0.000 0.251 275 I C 1.869 178.061 176.117 0.125 0.000 1.139 275 I CA 0.974 62.329 61.300 0.092 0.000 1.438 275 I CB -0.234 37.806 38.000 0.066 0.000 1.085 275 I HN 0.120 nan 8.210 nan 0.000 0.427 276 I N 1.371 122.047 120.570 0.177 0.000 2.333 276 I HA -0.167 3.996 4.170 -0.011 0.000 0.246 276 I C 2.544 178.852 176.117 0.319 0.000 1.106 276 I CA 1.383 62.830 61.300 0.245 0.000 1.411 276 I CB -0.547 37.621 38.000 0.281 0.000 1.082 276 I HN 0.225 nan 8.210 nan 0.000 0.420 277 T N -0.014 114.750 114.554 0.349 0.000 2.708 277 T HA -0.267 4.076 4.350 -0.011 0.000 0.266 277 T C 1.817 176.666 174.700 0.247 0.000 1.037 277 T CA 1.624 63.911 62.100 0.312 0.000 1.146 277 T CB -0.240 68.703 68.868 0.125 0.000 0.865 277 T HN 0.235 nan 8.240 nan 0.000 0.435 278 Q N 1.412 121.307 119.800 0.159 0.000 2.061 278 Q HA -0.031 4.303 4.340 -0.011 0.000 0.204 278 Q C 2.341 178.408 176.000 0.111 0.000 0.984 278 Q CA 2.030 57.902 55.803 0.115 0.000 0.846 278 Q CB -0.833 27.955 28.738 0.083 0.000 0.902 278 Q HN 0.493 nan 8.270 nan 0.000 0.421 279 A N 0.136 123.023 122.820 0.111 0.000 1.917 279 A HA -0.201 4.112 4.320 -0.011 0.000 0.219 279 A C 2.158 179.786 177.584 0.073 0.000 1.182 279 A CA 1.817 53.907 52.037 0.088 0.000 0.633 279 A CB -0.848 18.206 19.000 0.089 0.000 0.819 279 A HN 0.509 nan 8.150 nan 0.000 0.448 280 I N -0.298 120.317 120.570 0.076 0.000 2.286 280 I HA -0.204 3.960 4.170 -0.011 0.000 0.245 280 I C 1.996 178.137 176.117 0.041 0.000 1.104 280 I CA 0.987 62.276 61.300 -0.018 0.000 1.397 280 I CB -0.421 37.421 38.000 -0.263 0.000 1.072 280 I HN 0.272 nan 8.210 nan 0.000 0.417 281 N N 0.825 119.615 118.700 0.150 0.000 2.289 281 N HA -0.157 4.576 4.740 -0.011 0.000 0.184 281 N C 1.113 176.675 175.510 0.087 0.000 1.016 281 N CA 1.189 54.330 53.050 0.152 0.000 0.872 281 N CB -0.323 38.257 38.487 0.154 0.000 0.973 281 N HN 0.323 nan 8.380 nan 0.000 0.433 282 D N 0.408 120.851 120.400 0.072 0.000 2.363 282 D HA 0.057 4.691 4.640 -0.011 0.000 0.226 282 D C 0.464 176.791 176.300 0.044 0.000 1.020 282 D CA 0.075 54.107 54.000 0.053 0.000 0.892 282 D CB 0.112 40.942 40.800 0.050 0.000 0.900 282 D HN 0.227 nan 8.370 nan 0.000 0.531 283 L N 0.868 122.116 121.223 0.040 0.000 2.461 283 L HA 0.083 4.416 4.340 -0.011 0.000 0.272 283 L C 1.185 178.075 176.870 0.032 0.000 1.197 283 L CA 0.011 54.870 54.840 0.032 0.000 0.836 283 L CB 0.594 42.665 42.059 0.021 0.000 1.105 283 L HN -0.065 nan 8.230 nan 0.000 0.477 284 T N 1.179 115.750 114.554 0.029 0.000 3.591 284 T HA 0.452 4.795 4.350 -0.011 0.000 0.232 284 T C -0.112 174.604 174.700 0.026 0.000 1.116 284 T CA -0.551 61.565 62.100 0.027 0.000 1.063 284 T CB -1.077 67.805 68.868 0.023 0.000 1.227 284 T HN 0.428 nan 8.240 nan 0.000 0.685 285 I N -2.117 118.470 120.570 0.029 0.000 3.108 285 I HA 0.795 4.959 4.170 -0.011 0.000 0.312 285 I C 0.163 176.300 176.117 0.034 0.000 1.095 285 I CA -1.462 59.855 61.300 0.029 0.000 1.000 285 I CB 2.007 40.023 38.000 0.027 0.000 1.229 285 I HN 0.201 nan 8.210 nan 0.000 0.454 286 S N 0.567 116.288 115.700 0.034 0.000 2.608 286 S HA 0.146 4.609 4.470 -0.011 0.000 0.261 286 S C 0.418 175.048 174.600 0.050 0.000 1.314 286 S CA -0.274 57.949 58.200 0.038 0.000 0.992 286 S CB 0.847 64.068 63.200 0.035 0.000 0.935 286 S HN 0.711 nan 8.310 nan 0.000 0.564 287 D N 0.521 120.952 120.400 0.053 0.000 2.178 287 D HA -0.088 4.545 4.640 -0.011 0.000 0.202 287 D C 1.707 178.053 176.300 0.077 0.000 0.974 287 D CA 1.108 55.148 54.000 0.067 0.000 0.841 287 D CB -0.211 40.622 40.800 0.054 0.000 0.953 287 D HN 0.720 nan 8.370 nan 0.000 0.478 288 K N 0.818 121.256 120.400 0.064 0.000 2.057 288 K HA -0.160 4.154 4.320 -0.011 0.000 0.207 288 K C 1.301 177.949 176.600 0.081 0.000 1.049 288 K CA 1.315 57.644 56.287 0.071 0.000 0.931 288 K CB 0.170 32.704 32.500 0.057 0.000 0.714 288 K HN -0.137 nan 8.250 nan 0.000 0.440 289 D N 0.734 121.174 120.400 0.066 0.000 2.117 289 D HA -0.113 4.521 4.640 -0.011 0.000 0.197 289 D C 1.756 178.086 176.300 0.049 0.000 0.987 289 D CA 1.203 55.238 54.000 0.058 0.000 0.829 289 D CB 0.047 40.873 40.800 0.043 0.000 0.961 289 D HN 0.249 nan 8.370 nan 0.000 0.460 290 K N 0.296 120.729 120.400 0.054 0.000 2.057 290 K HA -0.134 4.179 4.320 -0.011 0.000 0.206 290 K C 2.146 178.835 176.600 0.148 0.000 1.050 290 K CA 0.761 57.073 56.287 0.042 0.000 0.935 290 K CB -0.060 32.520 32.500 0.133 0.000 0.715 290 K HN 0.138 nan 8.250 nan 0.000 0.439 291 Q N 1.386 121.300 119.800 0.191 0.000 2.084 291 Q HA -0.196 4.137 4.340 -0.011 0.000 0.202 291 Q C 1.686 177.830 176.000 0.240 0.000 0.978 291 Q CA 1.616 57.558 55.803 0.231 0.000 0.844 291 Q CB 0.151 28.984 28.738 0.159 0.000 0.898 291 Q HN 0.201 nan 8.270 nan 0.000 0.426 292 K N 0.124 120.626 120.400 0.170 0.000 2.032 292 K HA -0.165 4.149 4.320 -0.011 0.000 0.209 292 K C 2.106 178.798 176.600 0.155 0.000 1.048 292 K CA 1.662 58.047 56.287 0.164 0.000 0.927 292 K CB -0.191 32.383 32.500 0.123 0.000 0.712 292 K HN 0.274 nan 8.250 nan 0.000 0.441 293 I N 0.046 120.661 120.570 0.075 0.000 2.113 293 I HA -0.267 3.896 4.170 -0.011 0.000 0.238 293 I C 2.046 178.207 176.117 0.073 0.000 1.070 293 I CA 1.350 62.653 61.300 0.006 0.000 1.332 293 I CB -0.304 37.592 38.000 -0.175 0.000 1.044 293 I HN 0.024 nan 8.210 nan 0.000 0.402 294 F N -0.777 119.247 119.950 0.123 0.000 2.269 294 F HA -0.188 4.332 4.527 -0.011 0.000 0.301 294 F C 2.336 178.271 175.800 0.226 0.000 1.082 294 F CA 1.625 59.668 58.000 0.072 0.000 1.360 294 F CB -0.387 38.577 39.000 -0.059 0.000 1.041 294 F HN 0.247 nan 8.300 nan 0.000 0.512 295 H N -1.833 117.426 119.070 0.315 0.000 1.775 295 H HA 0.044 4.593 4.556 -0.011 0.000 0.164 295 H C 1.129 176.666 175.328 0.349 0.000 0.968 295 H CA 0.488 56.727 56.048 0.318 0.000 1.007 295 H CB 0.019 29.958 29.762 0.294 0.000 0.967 295 H HN -0.096 nan 8.280 nan 0.000 0.327 296 D N 1.089 121.708 120.400 0.365 0.000 2.183 296 D HA -0.096 4.537 4.640 -0.011 0.000 0.203 296 D C 1.643 178.056 176.300 0.189 0.000 0.969 296 D CA 0.603 54.783 54.000 0.300 0.000 0.842 296 D CB -0.120 40.843 40.800 0.272 0.000 0.957 296 D HN 0.310 nan 8.370 nan 0.000 0.484 297 N N 0.144 118.940 118.700 0.161 0.000 2.166 297 N HA -0.177 4.556 4.740 -0.011 0.000 0.186 297 N C 1.703 177.226 175.510 0.022 0.000 1.019 297 N CA 0.483 53.595 53.050 0.104 0.000 0.856 297 N CB -0.483 38.080 38.487 0.127 0.000 0.993 297 N HN 0.320 nan 8.380 nan 0.000 0.426 298 Y N 0.800 121.041 120.300 -0.098 0.000 2.128 298 Y HA -0.252 4.291 4.550 -0.011 0.000 0.284 298 Y C 1.801 177.551 175.900 -0.250 0.000 1.154 298 Y CA 1.571 59.535 58.100 -0.226 0.000 1.149 298 Y CB -0.698 37.564 38.460 -0.331 0.000 0.976 298 Y HN -0.014 nan 8.280 nan 0.000 0.505 299 Y N -0.197 119.958 120.300 -0.242 0.000 2.293 299 Y HA -0.147 4.397 4.550 -0.011 0.000 0.291 299 Y C 2.771 178.533 175.900 -0.230 0.000 1.137 299 Y CA 1.502 59.419 58.100 -0.305 0.000 1.202 299 Y CB -0.717 37.667 38.460 -0.127 0.000 0.990 299 Y HN 0.106 nan 8.280 nan 0.000 0.537 300 S N -0.043 115.642 115.700 -0.026 0.000 2.383 300 S HA -0.150 4.313 4.470 -0.011 0.000 0.227 300 S C 2.026 176.520 174.600 -0.177 0.000 1.026 300 S CA 1.062 59.228 58.200 -0.056 0.000 0.981 300 S CB -0.602 62.599 63.200 0.002 0.000 0.818 300 S HN 0.366 nan 8.310 nan 0.000 0.472 301 L N 2.490 123.531 121.223 -0.304 0.000 2.046 301 L HA -0.011 4.322 4.340 -0.011 0.000 0.208 301 L C 1.904 178.567 176.870 -0.344 0.000 1.077 301 L CA 1.614 56.174 54.840 -0.466 0.000 0.747 301 L CB -0.515 41.201 42.059 -0.573 0.000 0.896 301 L HN 0.504 nan 8.230 nan 0.000 0.432 302 I N -3.608 116.749 120.570 -0.354 0.000 3.419 302 I HA 0.029 4.193 4.170 -0.011 0.000 0.286 302 I C 0.763 176.800 176.117 -0.132 0.000 1.268 302 I CA -0.134 61.018 61.300 -0.246 0.000 1.414 302 I CB -0.645 37.133 38.000 -0.371 0.000 1.074 302 I HN -0.055 nan 8.210 nan 0.000 0.457 303 K N 3.056 123.388 120.400 -0.113 0.000 2.511 303 K HA -0.039 4.274 4.320 -0.011 0.000 0.277 303 K C 0.008 176.577 176.600 -0.052 0.000 1.025 303 K CA 0.590 56.839 56.287 -0.064 0.000 1.112 303 K CB 0.308 32.775 32.500 -0.056 0.000 0.859 303 K HN 0.361 nan 8.250 nan 0.000 0.485 304 E N 0.000 120.172 120.200 -0.046 0.000 2.725 304 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 304 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 304 E CB 0.000 29.686 29.700 -0.022 0.000 0.812 304 E HN 0.000 nan 8.360 nan 0.000 0.440