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 2iic_1_D DATA FIRST_RESID 4 DATA SEQUENCE DAIPEVKAIL EAKNEEELVT FTSRWSAEER KELRTQFQDT TGLEFIAFLK DATA SEQUENCE KCIKNGPYED VMALGWDCNI SARVNVIKKA MKNVNDFRAI HDVVLIATPD DATA SEQUENCE ERLKLAQAYK EKTGNDLLQD FVDQIPLTSA ASYLCHLAIR ENRTPRGSVA DATA SEQUENCE SDAEVLKHNL IDADEPDHEA VVRLIITSTA DEYKEINHRF EVLTGKSVQE DATA SEQUENCE AIETRYADKE NARGLCIAHY YNLAPARAVA YAFHSAVETQ NDDMAYEQAA DATA SEQUENCE RITGLFHDLH KFAWVHYACW GVMRDDILSR FQSKEANKVN FRDACLMFWK DATA SEQUENCE LA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.371 176.300 0.118 0.000 2.045 4 D CA 0.000 54.044 54.000 0.073 0.000 0.868 4 D CB 0.000 40.831 40.800 0.052 0.000 0.688 5 A N 0.601 123.529 122.820 0.180 0.000 2.460 5 A HA 0.352 4.672 4.320 0.001 0.000 0.258 5 A C 1.936 179.694 177.584 0.290 0.000 1.300 5 A CA -0.150 52.059 52.037 0.287 0.000 0.913 5 A CB -0.577 18.709 19.000 0.476 0.000 1.031 5 A HN 0.420 nan 8.150 nan 0.000 0.512 6 I N 1.171 121.844 120.570 0.171 0.000 2.163 6 I HA -0.148 4.023 4.170 0.001 0.000 0.243 6 I C -0.143 176.079 176.117 0.174 0.000 1.085 6 I CA 1.507 62.914 61.300 0.177 0.000 1.347 6 I CB -0.713 37.345 38.000 0.097 0.000 1.044 6 I HN 0.277 nan 8.210 nan 0.000 0.408 7 P HA -0.218 nan 4.420 nan 0.000 0.218 7 P C 1.395 178.739 177.300 0.073 0.000 1.149 7 P CA 1.585 64.721 63.100 0.060 0.000 0.817 7 P CB -0.095 31.625 31.700 0.033 0.000 0.785 8 E N 0.143 120.400 120.200 0.096 0.000 2.012 8 E HA -0.168 4.182 4.350 0.001 0.000 0.197 8 E C 2.097 178.629 176.600 -0.113 0.000 1.007 8 E CA 1.412 57.844 56.400 0.053 0.000 0.816 8 E CB -0.656 29.153 29.700 0.182 0.000 0.762 8 E HN -0.066 nan 8.360 nan 0.000 0.451 9 V N 1.277 120.985 119.914 -0.344 0.000 2.332 9 V HA -0.282 3.838 4.120 0.001 0.000 0.248 9 V C 2.473 178.481 176.094 -0.144 0.000 1.055 9 V CA 2.621 64.536 62.300 -0.642 0.000 1.038 9 V CB -0.491 30.860 31.823 -0.786 0.000 0.651 9 V HN 0.297 nan 8.190 nan 0.000 0.450 10 K N 0.960 121.425 120.400 0.109 0.000 2.218 10 K HA -0.086 4.235 4.320 0.001 0.000 0.205 10 K C 1.790 178.505 176.600 0.192 0.000 1.046 10 K CA 2.117 58.591 56.287 0.311 0.000 0.933 10 K CB -0.665 32.036 32.500 0.335 0.000 0.728 10 K HN 0.559 nan 8.250 nan 0.000 0.454 11 A N -0.036 122.831 122.820 0.078 0.000 2.030 11 A HA 0.151 4.472 4.320 0.001 0.000 0.215 11 A C 2.094 179.693 177.584 0.026 0.000 1.164 11 A CA 0.664 52.735 52.037 0.057 0.000 0.697 11 A CB -0.292 18.728 19.000 0.033 0.000 0.827 11 A HN 0.291 nan 8.150 nan 0.000 0.457 12 I N -0.562 119.992 120.570 -0.026 0.000 2.252 12 I HA -0.217 3.953 4.170 0.001 0.000 0.245 12 I C 2.032 178.134 176.117 -0.026 0.000 1.102 12 I CA 0.931 62.203 61.300 -0.047 0.000 1.385 12 I CB -0.218 37.703 38.000 -0.131 0.000 1.064 12 I HN 0.220 nan 8.210 nan 0.000 0.414 13 L N 0.387 121.602 121.223 -0.013 0.000 2.156 13 L HA -0.143 4.198 4.340 0.001 0.000 0.208 13 L C 2.368 179.200 176.870 -0.064 0.000 1.095 13 L CA 1.637 56.452 54.840 -0.041 0.000 0.770 13 L CB -0.654 41.392 42.059 -0.022 0.000 0.914 13 L HN 0.213 nan 8.230 nan 0.000 0.439 14 E N -0.579 119.637 120.200 0.028 0.000 2.072 14 E HA -0.081 4.270 4.350 0.001 0.000 0.190 14 E C 2.083 178.670 176.600 -0.021 0.000 0.982 14 E CA 0.966 57.371 56.400 0.009 0.000 0.803 14 E CB -0.228 29.528 29.700 0.094 0.000 0.755 14 E HN 0.444 nan 8.360 nan 0.000 0.453 15 A N 1.165 123.980 122.820 -0.008 0.000 2.239 15 A HA -0.084 4.236 4.320 0.001 0.000 0.209 15 A C 0.620 178.186 177.584 -0.030 0.000 1.171 15 A CA 0.348 52.377 52.037 -0.014 0.000 0.768 15 A CB -0.418 18.580 19.000 -0.003 0.000 0.790 15 A HN 0.165 nan 8.150 nan 0.000 0.478 16 K N -0.336 120.036 120.400 -0.046 0.000 3.012 16 K HA -0.179 4.142 4.320 0.001 0.000 0.259 16 K C -0.048 176.522 176.600 -0.049 0.000 0.989 16 K CA 0.732 56.984 56.287 -0.057 0.000 0.728 16 K CB -1.551 30.909 32.500 -0.067 0.000 1.260 16 K HN 0.593 nan 8.250 nan 0.000 0.480 17 N N 1.615 120.299 118.700 -0.026 0.000 3.124 17 N HA 0.006 4.746 4.740 0.001 0.000 0.284 17 N C 0.418 175.930 175.510 0.004 0.000 1.209 17 N CA 0.234 53.276 53.050 -0.014 0.000 1.149 17 N CB 0.405 38.895 38.487 0.005 0.000 1.434 17 N HN 0.291 nan 8.380 nan 0.000 0.529 18 E N 0.678 120.845 120.200 -0.056 0.000 2.233 18 E HA -0.220 4.131 4.350 0.001 0.000 0.199 18 E C 0.947 177.593 176.600 0.076 0.000 1.004 18 E CA 1.130 57.484 56.400 -0.077 0.000 0.819 18 E CB 0.312 29.672 29.700 -0.566 0.000 0.738 18 E HN 0.674 nan 8.360 nan 0.000 0.478 19 E N 0.741 120.966 120.200 0.041 0.000 2.107 19 E HA -0.161 4.189 4.350 0.001 0.000 0.191 19 E C 1.868 178.541 176.600 0.122 0.000 0.982 19 E CA 0.655 57.105 56.400 0.084 0.000 0.809 19 E CB -0.073 29.656 29.700 0.047 0.000 0.756 19 E HN 0.277 nan 8.360 nan 0.000 0.459 20 E N 1.280 121.547 120.200 0.111 0.000 2.028 20 E HA -0.130 4.221 4.350 0.001 0.000 0.191 20 E C 2.312 179.041 176.600 0.214 0.000 0.988 20 E CA 0.335 56.816 56.400 0.136 0.000 0.799 20 E CB -0.511 29.243 29.700 0.091 0.000 0.755 20 E HN 0.117 nan 8.360 nan 0.000 0.447 21 L N 1.044 122.395 121.223 0.213 0.000 2.064 21 L HA -0.251 4.090 4.340 0.001 0.000 0.216 21 L C 2.348 179.446 176.870 0.379 0.000 1.077 21 L CA 1.443 56.465 54.840 0.304 0.000 0.766 21 L CB -0.440 41.809 42.059 0.318 0.000 0.890 21 L HN -0.058 nan 8.230 nan 0.000 0.435 22 V N -0.764 119.335 119.914 0.308 0.000 2.223 22 V HA -0.336 3.784 4.120 0.001 0.000 0.244 22 V C 2.530 178.710 176.094 0.144 0.000 1.045 22 V CA 2.360 64.792 62.300 0.219 0.000 1.000 22 V CB -1.307 30.634 31.823 0.196 0.000 0.635 22 V HN 0.709 nan 8.190 nan 0.000 0.445 23 T N -0.259 114.376 114.554 0.134 0.000 2.665 23 T HA -0.326 4.024 4.350 0.001 0.000 0.268 23 T C 1.764 176.516 174.700 0.087 0.000 1.035 23 T CA 2.150 64.293 62.100 0.072 0.000 1.151 23 T CB -0.777 68.136 68.868 0.075 0.000 0.862 23 T HN 0.338 nan 8.240 nan 0.000 0.438 24 F N 2.637 122.632 119.950 0.076 0.000 2.043 24 F HA -0.205 4.322 4.527 0.001 0.000 0.297 24 F C 2.506 178.408 175.800 0.170 0.000 1.121 24 F CA 2.038 60.128 58.000 0.149 0.000 1.199 24 F CB -1.032 38.138 39.000 0.283 0.000 0.968 24 F HN 0.107 nan 8.300 nan 0.000 0.478 25 T N -0.227 114.583 114.554 0.427 0.000 2.929 25 T HA -0.177 4.174 4.350 0.001 0.000 0.271 25 T C 2.159 176.755 174.700 -0.174 0.000 1.085 25 T CA 1.342 63.638 62.100 0.328 0.000 1.125 25 T CB -0.652 68.439 68.868 0.372 0.000 0.874 25 T HN 0.511 nan 8.240 nan 0.000 0.494 26 S N 1.799 117.359 115.700 -0.234 0.000 2.423 26 S HA -0.082 4.388 4.470 0.001 0.000 0.231 26 S C 1.986 176.353 174.600 -0.387 0.000 1.014 26 S CA 0.358 58.373 58.200 -0.309 0.000 0.965 26 S CB -0.249 62.821 63.200 -0.217 0.000 0.785 26 S HN 0.527 nan 8.310 nan 0.000 0.495 27 R N 0.666 120.808 120.500 -0.598 0.000 2.082 27 R HA 0.002 4.342 4.340 0.001 0.000 0.228 27 R C 0.440 176.342 176.300 -0.662 0.000 1.140 27 R CA 0.919 56.545 56.100 -0.790 0.000 0.920 27 R CB -0.793 28.674 30.300 -1.388 0.000 0.828 27 R HN 0.477 nan 8.270 nan 0.000 0.430 28 W N 2.391 123.520 121.300 -0.285 0.000 2.377 28 W HA -0.073 4.588 4.660 0.001 0.000 0.341 28 W C 0.998 177.351 176.519 -0.277 0.000 1.240 28 W CA -0.504 56.676 57.345 -0.275 0.000 1.311 28 W CB 0.058 29.329 29.460 -0.314 0.000 1.175 28 W HN 0.172 nan 8.180 nan 0.000 0.571 29 S N 1.454 117.176 115.700 0.036 0.000 2.745 29 S HA 0.730 5.200 4.470 0.001 0.000 0.292 29 S C 0.995 175.544 174.600 -0.086 0.000 1.133 29 S CA -0.458 57.707 58.200 -0.058 0.000 0.998 29 S CB 1.548 64.724 63.200 -0.041 0.000 1.087 29 S HN 0.725 nan 8.310 nan 0.000 0.551 30 A N 1.483 124.238 122.820 -0.108 0.000 1.863 30 A HA -0.250 4.071 4.320 0.001 0.000 0.218 30 A C 2.074 179.607 177.584 -0.086 0.000 1.233 30 A CA 2.405 54.372 52.037 -0.116 0.000 0.655 30 A CB -1.836 17.094 19.000 -0.117 0.000 0.839 30 A HN 1.062 nan 8.150 nan 0.000 0.454 31 E N -0.225 119.941 120.200 -0.057 0.000 2.106 31 E HA -0.202 4.148 4.350 0.001 0.000 0.192 31 E C 1.745 178.323 176.600 -0.036 0.000 0.984 31 E CA 1.243 57.620 56.400 -0.039 0.000 0.806 31 E CB -0.499 29.186 29.700 -0.026 0.000 0.750 31 E HN 0.764 nan 8.360 nan 0.000 0.458 32 E N 1.013 121.200 120.200 -0.022 0.000 2.070 32 E HA -0.234 4.116 4.350 0.001 0.000 0.197 32 E C 2.271 178.821 176.600 -0.084 0.000 1.004 32 E CA 1.266 57.662 56.400 -0.007 0.000 0.805 32 E CB -0.185 29.584 29.700 0.114 0.000 0.744 32 E HN 0.181 nan 8.360 nan 0.000 0.451 33 R N 1.055 121.485 120.500 -0.116 0.000 2.094 33 R HA -0.206 4.134 4.340 0.001 0.000 0.239 33 R C 2.389 178.658 176.300 -0.052 0.000 1.137 33 R CA 2.008 58.000 56.100 -0.181 0.000 0.943 33 R CB -0.168 29.897 30.300 -0.392 0.000 0.850 33 R HN 0.010 nan 8.270 nan 0.000 0.433 34 K N 0.304 120.679 120.400 -0.041 0.000 2.032 34 K HA -0.258 4.062 4.320 0.001 0.000 0.209 34 K C 1.976 178.564 176.600 -0.019 0.000 1.048 34 K CA 1.960 58.245 56.287 -0.003 0.000 0.927 34 K CB -0.110 32.389 32.500 -0.002 0.000 0.712 34 K HN -0.007 nan 8.250 nan 0.000 0.441 35 E N 1.087 121.262 120.200 -0.040 0.000 2.021 35 E HA -0.244 4.106 4.350 0.001 0.000 0.200 35 E C 1.870 178.427 176.600 -0.072 0.000 1.015 35 E CA 1.645 58.017 56.400 -0.047 0.000 0.824 35 E CB -0.755 28.914 29.700 -0.052 0.000 0.762 35 E HN 0.283 nan 8.360 nan 0.000 0.454 36 L N 1.400 122.539 121.223 -0.139 0.000 2.010 36 L HA -0.241 4.100 4.340 0.001 0.000 0.219 36 L C 2.573 179.341 176.870 -0.170 0.000 1.077 36 L CA 2.645 57.358 54.840 -0.211 0.000 0.773 36 L CB -1.070 40.761 42.059 -0.380 0.000 0.892 36 L HN 0.281 nan 8.230 nan 0.000 0.436 37 R N -1.143 119.252 120.500 -0.174 0.000 2.096 37 R HA -0.203 4.138 4.340 0.001 0.000 0.240 37 R C 2.171 178.496 176.300 0.042 0.000 1.139 37 R CA 2.466 58.465 56.100 -0.168 0.000 0.952 37 R CB -0.451 29.829 30.300 -0.032 0.000 0.854 37 R HN 0.714 nan 8.270 nan 0.000 0.436 38 T N -1.311 113.265 114.554 0.036 0.000 2.812 38 T HA -0.089 4.262 4.350 0.001 0.000 0.264 38 T C 1.921 176.650 174.700 0.048 0.000 1.042 38 T CA 0.626 62.759 62.100 0.055 0.000 1.140 38 T CB -0.298 68.588 68.868 0.030 0.000 0.870 38 T HN 0.202 nan 8.240 nan 0.000 0.445 39 Q N 0.238 120.050 119.800 0.019 0.000 2.045 39 Q HA -0.125 4.216 4.340 0.001 0.000 0.206 39 Q C 2.028 178.043 176.000 0.026 0.000 0.991 39 Q CA 1.836 57.642 55.803 0.004 0.000 0.851 39 Q CB -0.628 28.097 28.738 -0.022 0.000 0.911 39 Q HN 0.662 nan 8.270 nan 0.000 0.418 40 F N 1.631 121.524 119.950 -0.096 0.000 2.091 40 F HA -0.307 4.220 4.527 0.001 0.000 0.299 40 F C 2.635 178.396 175.800 -0.064 0.000 1.103 40 F CA 2.309 60.259 58.000 -0.083 0.000 1.228 40 F CB -0.283 38.669 39.000 -0.080 0.000 0.984 40 F HN 0.158 nan 8.300 nan 0.000 0.477 41 Q N -0.141 119.763 119.800 0.173 0.000 2.226 41 Q HA -0.219 4.121 4.340 0.001 0.000 0.204 41 Q C 1.528 177.486 176.000 -0.071 0.000 0.975 41 Q CA 1.991 57.830 55.803 0.060 0.000 0.866 41 Q CB -0.181 28.638 28.738 0.135 0.000 0.915 41 Q HN 0.444 nan 8.270 nan 0.000 0.440 42 D N -0.577 119.784 120.400 -0.066 0.000 2.120 42 D HA -0.063 4.578 4.640 0.001 0.000 0.202 42 D C 1.512 177.735 176.300 -0.127 0.000 0.972 42 D CA 1.602 55.556 54.000 -0.076 0.000 0.837 42 D CB -0.329 40.443 40.800 -0.047 0.000 0.989 42 D HN 0.192 nan 8.370 nan 0.000 0.469 43 T N -0.603 113.851 114.554 -0.167 0.000 3.163 43 T HA -0.044 4.306 4.350 0.001 0.000 0.260 43 T C 1.661 176.181 174.700 -0.301 0.000 1.156 43 T CA 1.558 63.538 62.100 -0.200 0.000 1.072 43 T CB -0.023 68.736 68.868 -0.181 0.000 0.937 43 T HN 0.325 nan 8.240 nan 0.000 0.528 44 T N -3.102 111.220 114.554 -0.387 0.000 3.051 44 T HA 0.435 4.785 4.350 0.001 0.000 0.254 44 T C 1.700 176.216 174.700 -0.306 0.000 0.916 44 T CA 0.799 62.628 62.100 -0.451 0.000 0.894 44 T CB 0.125 68.470 68.868 -0.871 0.000 1.251 44 T HN 0.372 nan 8.240 nan 0.000 0.517 45 G N 1.702 110.363 108.800 -0.233 0.000 2.141 45 G HA2 -0.141 3.820 3.960 0.001 0.000 0.242 45 G HA3 -0.141 3.820 3.960 0.001 0.000 0.242 45 G C -0.224 174.617 174.900 -0.098 0.000 0.982 45 G CA 0.238 45.261 45.100 -0.129 0.000 0.662 45 G HN 0.728 nan 8.290 nan 0.000 0.527 46 L N 0.542 121.683 121.223 -0.138 0.000 2.333 46 L HA 0.525 4.866 4.340 0.001 0.000 0.280 46 L C 0.350 177.317 176.870 0.162 0.000 1.004 46 L CA -1.002 53.823 54.840 -0.026 0.000 0.820 46 L CB 1.838 43.769 42.059 -0.213 0.000 1.247 46 L HN 0.045 nan 8.230 nan 0.000 0.416 47 E N 2.484 122.785 120.200 0.168 0.000 2.220 47 E HA -0.054 4.297 4.350 0.001 0.000 0.272 47 E C 0.674 177.422 176.600 0.246 0.000 1.099 47 E CA 0.038 56.558 56.400 0.200 0.000 0.907 47 E CB 0.521 30.299 29.700 0.130 0.000 1.022 47 E HN 0.515 nan 8.360 nan 0.000 0.428 48 F N 5.778 125.809 119.950 0.134 0.000 2.082 48 F HA -0.365 4.162 4.527 0.001 0.000 0.298 48 F C 1.567 177.320 175.800 -0.078 0.000 1.091 48 F CA 1.706 59.626 58.000 -0.134 0.000 1.230 48 F CB 0.037 38.832 39.000 -0.342 0.000 0.983 48 F HN 0.520 nan 8.300 nan 0.000 0.485 49 I N 0.726 121.266 120.570 -0.050 0.000 2.090 49 I HA -0.265 3.905 4.170 0.001 0.000 0.236 49 I C 2.837 178.867 176.117 -0.146 0.000 1.064 49 I CA 1.612 62.837 61.300 -0.125 0.000 1.324 49 I CB -2.227 35.817 38.000 0.073 0.000 1.044 49 I HN 0.246 nan 8.210 nan 0.000 0.399 50 A N 0.153 122.955 122.820 -0.029 0.000 2.032 50 A HA -0.272 4.049 4.320 0.001 0.000 0.221 50 A C 2.283 179.849 177.584 -0.030 0.000 1.165 50 A CA 1.517 53.545 52.037 -0.015 0.000 0.645 50 A CB -1.112 17.910 19.000 0.036 0.000 0.807 50 A HN 0.416 nan 8.150 nan 0.000 0.453 51 F N -0.391 119.455 119.950 -0.173 0.000 2.234 51 F HA -0.033 4.495 4.527 0.001 0.000 0.299 51 F C 1.738 177.379 175.800 -0.266 0.000 1.087 51 F CA 1.364 59.262 58.000 -0.170 0.000 1.340 51 F CB -0.117 38.817 39.000 -0.111 0.000 1.031 51 F HN 0.221 nan 8.300 nan 0.000 0.500 52 L N 0.914 121.888 121.223 -0.414 0.000 2.068 52 L HA -0.054 4.286 4.340 0.001 0.000 0.204 52 L C 1.991 178.690 176.870 -0.285 0.000 1.076 52 L CA 1.710 56.277 54.840 -0.455 0.000 0.753 52 L CB -0.886 40.825 42.059 -0.580 0.000 0.910 52 L HN -0.092 nan 8.230 nan 0.000 0.439 53 K N 0.194 120.472 120.400 -0.204 0.000 2.633 53 K HA -0.161 4.160 4.320 0.001 0.000 0.193 53 K C 1.063 177.584 176.600 -0.131 0.000 1.033 53 K CA 1.087 57.302 56.287 -0.121 0.000 0.980 53 K CB -0.106 32.350 32.500 -0.073 0.000 0.800 53 K HN 0.456 nan 8.250 nan 0.000 0.493 54 K N -2.280 117.993 120.400 -0.212 0.000 2.521 54 K HA 0.151 4.472 4.320 0.001 0.000 0.213 54 K C 1.356 177.788 176.600 -0.279 0.000 1.223 54 K CA -0.023 56.140 56.287 -0.206 0.000 1.013 54 K CB -0.017 32.370 32.500 -0.188 0.000 1.017 54 K HN -0.105 nan 8.250 nan 0.000 0.591 55 C N 0.785 119.869 119.300 -0.361 0.000 2.487 55 C HA 0.440 4.900 4.460 0.001 0.000 0.311 55 C C 0.448 175.321 174.990 -0.195 0.000 1.367 55 C CA -0.379 58.423 59.018 -0.359 0.000 1.865 55 C CB -0.227 27.192 27.740 -0.535 0.000 2.277 55 C HN 0.630 nan 8.230 nan 0.000 0.521 56 I N -0.316 120.172 120.570 -0.136 0.000 2.437 56 I HA 0.589 4.760 4.170 0.001 0.000 0.298 56 I C 0.765 176.868 176.117 -0.024 0.000 0.984 56 I CA -1.126 60.144 61.300 -0.050 0.000 1.214 56 I CB 0.199 38.235 38.000 0.060 0.000 1.365 56 I HN -0.075 nan 8.210 nan 0.000 0.469 57 K N 4.270 124.651 120.400 -0.031 0.000 2.560 57 K HA -0.311 4.010 4.320 0.001 0.000 0.209 57 K C -0.107 176.491 176.600 -0.004 0.000 0.672 57 K CA 2.638 58.911 56.287 -0.023 0.000 0.863 57 K CB -0.685 31.799 32.500 -0.027 0.000 0.302 57 K HN 1.052 nan 8.250 nan 0.000 1.039 58 N N -3.136 115.583 118.700 0.032 0.000 7.486 58 N HA 0.368 5.109 4.740 0.001 0.000 0.083 58 N C -1.110 174.423 175.510 0.039 0.000 0.890 58 N CA 0.305 53.372 53.050 0.027 0.000 1.265 58 N CB 0.147 38.632 38.487 -0.003 0.000 1.233 58 N HN 0.931 nan 8.380 nan 0.000 1.224 59 G N 1.783 110.611 108.800 0.048 0.000 2.315 59 G HA2 0.014 3.975 3.960 0.001 0.000 0.296 59 G HA3 0.014 3.975 3.960 0.001 0.000 0.296 59 G C -2.417 172.523 174.900 0.067 0.000 1.289 59 G CA -0.197 44.925 45.100 0.037 0.000 0.996 59 G HN 0.392 nan 8.290 nan 0.000 0.487 60 P HA -0.248 nan 4.420 nan 0.000 0.217 60 P C 1.451 178.867 177.300 0.193 0.000 1.151 60 P CA 2.205 65.305 63.100 -0.000 0.000 0.849 60 P CB -0.029 31.568 31.700 -0.172 0.000 0.787 61 Y N 1.593 122.010 120.300 0.195 0.000 2.070 61 Y HA -0.196 4.354 4.550 0.001 0.000 0.279 61 Y C 2.868 178.869 175.900 0.168 0.000 1.134 61 Y CA 2.276 60.541 58.100 0.275 0.000 1.113 61 Y CB -0.893 37.694 38.460 0.212 0.000 0.981 61 Y HN -0.092 nan 8.280 nan 0.000 0.487 62 E N 0.018 120.410 120.200 0.320 0.000 2.114 62 E HA -0.319 4.032 4.350 0.001 0.000 0.199 62 E C 1.693 178.308 176.600 0.024 0.000 1.008 62 E CA 2.002 58.491 56.400 0.149 0.000 0.810 62 E CB -0.291 29.482 29.700 0.121 0.000 0.739 62 E HN 0.563 nan 8.360 nan 0.000 0.456 63 D N 0.126 120.547 120.400 0.036 0.000 2.103 63 D HA -0.176 4.465 4.640 0.001 0.000 0.190 63 D C 1.953 178.223 176.300 -0.049 0.000 0.997 63 D CA 1.387 55.388 54.000 0.001 0.000 0.833 63 D CB -0.634 40.171 40.800 0.008 0.000 0.961 63 D HN 0.114 nan 8.370 nan 0.000 0.447 64 V N 0.440 120.318 119.914 -0.059 0.000 2.332 64 V HA -0.264 3.857 4.120 0.001 0.000 0.248 64 V C 2.191 178.070 176.094 -0.359 0.000 1.055 64 V CA 1.462 63.617 62.300 -0.243 0.000 1.038 64 V CB -0.234 31.459 31.823 -0.215 0.000 0.651 64 V HN 0.181 nan 8.190 nan 0.000 0.450 65 M N -0.117 119.370 119.600 -0.188 0.000 2.077 65 M HA -0.058 4.423 4.480 0.001 0.000 0.261 65 M C 2.292 178.723 176.300 0.218 0.000 1.070 65 M CA 2.209 57.578 55.300 0.116 0.000 1.125 65 M CB -1.573 31.047 32.600 0.034 0.000 1.339 65 M HN 0.454 nan 8.290 nan 0.000 0.409 66 A N -0.639 122.227 122.820 0.078 0.000 2.248 66 A HA 0.009 4.330 4.320 0.001 0.000 0.210 66 A C 2.133 179.776 177.584 0.097 0.000 1.174 66 A CA 0.820 52.911 52.037 0.092 0.000 0.750 66 A CB -0.538 18.473 19.000 0.018 0.000 0.780 66 A HN 0.463 nan 8.150 nan 0.000 0.478 67 L N -2.575 118.670 121.223 0.037 0.000 2.526 67 L HA 0.140 4.481 4.340 0.001 0.000 0.210 67 L C 2.522 179.390 176.870 -0.003 0.000 1.048 67 L CA 0.976 55.808 54.840 -0.014 0.000 0.852 67 L CB -0.404 41.593 42.059 -0.104 0.000 1.128 67 L HN 0.444 nan 8.230 nan 0.000 0.482 68 G N -1.386 107.358 108.800 -0.094 0.000 2.511 68 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 68 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 68 G C 1.003 176.019 174.900 0.193 0.000 1.133 68 G CA -0.183 44.929 45.100 0.020 0.000 0.792 68 G HN 0.348 nan 8.290 nan 0.000 0.539 69 W N 0.709 122.154 121.300 0.242 0.000 3.377 69 W HA 0.367 5.028 4.660 0.001 0.000 0.277 69 W C 0.464 177.093 176.519 0.183 0.000 1.311 69 W CA -0.384 57.112 57.345 0.252 0.000 1.703 69 W CB 0.420 30.101 29.460 0.368 0.000 1.095 69 W HN 0.055 nan 8.180 nan 0.000 0.715 70 D N -1.699 118.885 120.400 0.307 0.000 2.585 70 D HA 0.170 4.810 4.640 0.001 0.000 0.254 70 D C -0.733 175.640 176.300 0.121 0.000 1.067 70 D CA -0.896 53.239 54.000 0.225 0.000 1.090 70 D CB 1.207 42.116 40.800 0.183 0.000 1.408 70 D HN -0.218 nan 8.370 nan 0.000 0.554 71 C N 2.672 122.030 119.300 0.097 0.000 2.627 71 C HA 0.200 4.660 4.460 0.001 0.000 0.404 71 C C 1.928 176.942 174.990 0.040 0.000 1.340 71 C CA -0.334 58.718 59.018 0.056 0.000 1.758 71 C CB -1.460 26.312 27.740 0.054 0.000 2.501 71 C HN 0.629 nan 8.230 nan 0.000 0.588 72 N N 3.487 122.199 118.700 0.019 0.000 2.058 72 N HA -0.200 4.540 4.740 0.001 0.000 0.200 72 N C 1.599 177.116 175.510 0.012 0.000 1.033 72 N CA 2.361 55.414 53.050 0.005 0.000 0.880 72 N CB -0.058 38.429 38.487 0.001 0.000 1.069 72 N HN 0.806 nan 8.380 nan 0.000 0.461 73 I N 0.876 121.461 120.570 0.025 0.000 2.208 73 I HA -0.209 3.961 4.170 0.001 0.000 0.245 73 I C 2.710 178.850 176.117 0.038 0.000 1.097 73 I CA 0.951 62.271 61.300 0.032 0.000 1.363 73 I CB -1.557 36.464 38.000 0.036 0.000 1.051 73 I HN 0.239 nan 8.210 nan 0.000 0.413 74 S N 0.680 116.406 115.700 0.043 0.000 2.374 74 S HA -0.212 4.259 4.470 0.001 0.000 0.227 74 S C 2.206 176.836 174.600 0.050 0.000 1.037 74 S CA 1.732 59.964 58.200 0.053 0.000 1.024 74 S CB -0.117 63.120 63.200 0.060 0.000 0.861 74 S HN 0.508 nan 8.310 nan 0.000 0.456 75 A N 2.132 124.973 122.820 0.036 0.000 1.855 75 A HA -0.031 4.290 4.320 0.001 0.000 0.215 75 A C 2.178 179.766 177.584 0.008 0.000 1.191 75 A CA 1.294 53.342 52.037 0.018 0.000 0.613 75 A CB -0.727 18.270 19.000 -0.006 0.000 0.829 75 A HN 0.626 nan 8.150 nan 0.000 0.442 76 R N -0.490 120.009 120.500 -0.002 0.000 2.185 76 R HA -0.143 4.198 4.340 0.001 0.000 0.247 76 R C 1.905 178.219 176.300 0.023 0.000 1.159 76 R CA 1.497 57.598 56.100 0.002 0.000 0.988 76 R CB -0.748 29.559 30.300 0.012 0.000 0.871 76 R HN 0.426 nan 8.270 nan 0.000 0.458 77 V N 1.646 121.590 119.914 0.049 0.000 2.407 77 V HA -0.167 3.953 4.120 0.001 0.000 0.245 77 V C 1.769 177.927 176.094 0.107 0.000 1.041 77 V CA 1.543 63.904 62.300 0.102 0.000 1.040 77 V CB -0.373 31.531 31.823 0.136 0.000 0.671 77 V HN 0.340 nan 8.190 nan 0.000 0.455 78 N N 0.108 118.850 118.700 0.071 0.000 2.331 78 N HA -0.075 4.665 4.740 0.001 0.000 0.180 78 N C 1.708 177.243 175.510 0.042 0.000 1.019 78 N CA 1.033 54.118 53.050 0.059 0.000 0.881 78 N CB 0.019 38.531 38.487 0.043 0.000 0.972 78 N HN 0.354 nan 8.380 nan 0.000 0.435 79 V N 1.694 121.625 119.914 0.028 0.000 2.379 79 V HA -0.106 4.014 4.120 0.001 0.000 0.245 79 V C 2.303 178.407 176.094 0.017 0.000 1.044 79 V CA 0.930 63.238 62.300 0.014 0.000 1.036 79 V CB -0.177 31.647 31.823 0.001 0.000 0.664 79 V HN 0.177 nan 8.190 nan 0.000 0.453 80 I N -0.059 120.526 120.570 0.025 0.000 2.252 80 I HA -0.180 3.991 4.170 0.001 0.000 0.245 80 I C 2.452 178.602 176.117 0.055 0.000 1.102 80 I CA 1.521 62.831 61.300 0.017 0.000 1.385 80 I CB -1.050 36.927 38.000 -0.037 0.000 1.064 80 I HN 0.345 nan 8.210 nan 0.000 0.414 81 K N 1.100 121.566 120.400 0.110 0.000 2.020 81 K HA -0.261 4.060 4.320 0.001 0.000 0.212 81 K C 2.201 178.840 176.600 0.064 0.000 1.050 81 K CA 1.889 58.256 56.287 0.134 0.000 0.929 81 K CB -0.055 32.521 32.500 0.127 0.000 0.714 81 K HN 0.150 nan 8.250 nan 0.000 0.443 82 K N -0.019 120.403 120.400 0.037 0.000 2.103 82 K HA -0.058 4.262 4.320 0.001 0.000 0.204 82 K C 1.853 178.447 176.600 -0.009 0.000 1.052 82 K CA 1.049 57.343 56.287 0.012 0.000 0.945 82 K CB -0.091 32.413 32.500 0.007 0.000 0.722 82 K HN 0.153 nan 8.250 nan 0.000 0.443 83 A N 0.761 123.568 122.820 -0.022 0.000 2.076 83 A HA -0.131 4.190 4.320 0.001 0.000 0.220 83 A C 1.843 179.367 177.584 -0.100 0.000 1.160 83 A CA 1.473 53.469 52.037 -0.067 0.000 0.653 83 A CB -0.373 18.574 19.000 -0.089 0.000 0.801 83 A HN 0.387 nan 8.150 nan 0.000 0.455 84 M N -1.557 118.008 119.600 -0.059 0.000 2.414 84 M HA 0.062 4.542 4.480 0.001 0.000 0.251 84 M C 1.425 177.706 176.300 -0.032 0.000 1.116 84 M CA -0.036 55.225 55.300 -0.065 0.000 1.056 84 M CB 0.148 32.735 32.600 -0.022 0.000 1.388 84 M HN 0.113 nan 8.290 nan 0.000 0.487 85 K N 1.539 121.930 120.400 -0.015 0.000 2.037 85 K HA -0.178 4.142 4.320 0.001 0.000 0.232 85 K C 1.138 177.732 176.600 -0.011 0.000 0.957 85 K CA 1.626 57.909 56.287 -0.006 0.000 1.069 85 K CB -1.086 31.412 32.500 -0.005 0.000 0.686 85 K HN 0.417 nan 8.250 nan 0.000 0.547 86 N N -0.230 118.462 118.700 -0.013 0.000 2.097 86 N HA -0.087 4.654 4.740 0.001 0.000 0.184 86 N C 0.337 175.839 175.510 -0.014 0.000 1.082 86 N CA 1.027 54.072 53.050 -0.010 0.000 0.909 86 N CB 0.027 38.510 38.487 -0.008 0.000 1.051 86 N HN 0.115 nan 8.380 nan 0.000 0.449 87 V N -0.198 119.709 119.914 -0.013 0.000 3.036 87 V HA 0.348 4.469 4.120 0.001 0.000 0.308 87 V C -0.341 175.723 176.094 -0.051 0.000 1.070 87 V CA -0.935 61.359 62.300 -0.009 0.000 1.056 87 V CB 1.142 32.974 31.823 0.015 0.000 1.084 87 V HN 0.278 nan 8.190 nan 0.000 0.471 88 N N 1.947 120.594 118.700 -0.089 0.000 2.422 88 N HA 0.152 4.892 4.740 0.001 0.000 0.264 88 N C -0.427 174.933 175.510 -0.251 0.000 1.063 88 N CA -0.080 52.810 53.050 -0.267 0.000 0.959 88 N CB 0.819 38.960 38.487 -0.576 0.000 1.087 88 N HN 0.825 nan 8.380 nan 0.000 0.483 89 D N 2.869 123.143 120.400 -0.209 0.000 2.489 89 D HA 0.011 4.652 4.640 0.001 0.000 0.237 89 D C 0.724 176.902 176.300 -0.205 0.000 1.212 89 D CA -0.226 53.699 54.000 -0.125 0.000 1.058 89 D CB -0.341 40.411 40.800 -0.079 0.000 1.098 89 D HN 0.342 nan 8.370 nan 0.000 0.509 90 F N 1.587 121.405 119.950 -0.221 0.000 2.192 90 F HA -0.180 4.348 4.527 0.001 0.000 0.301 90 F C 2.449 177.948 175.800 -0.502 0.000 1.079 90 F CA 0.999 58.730 58.000 -0.449 0.000 1.303 90 F CB 0.015 38.704 39.000 -0.518 0.000 1.024 90 F HN 0.264 nan 8.300 nan 0.000 0.494 91 R N -0.188 120.279 120.500 -0.055 0.000 2.073 91 R HA -0.155 4.186 4.340 0.001 0.000 0.234 91 R C 2.482 178.827 176.300 0.076 0.000 1.134 91 R CA 1.355 57.478 56.100 0.039 0.000 0.952 91 R CB -0.810 29.525 30.300 0.058 0.000 0.850 91 R HN 0.294 nan 8.270 nan 0.000 0.433 92 A N 0.990 123.823 122.820 0.022 0.000 1.930 92 A HA -0.106 4.215 4.320 0.001 0.000 0.217 92 A C 2.136 179.747 177.584 0.044 0.000 1.175 92 A CA 1.104 53.164 52.037 0.038 0.000 0.627 92 A CB -0.406 18.594 19.000 -0.000 0.000 0.815 92 A HN 0.174 nan 8.150 nan 0.000 0.443 93 I N -1.324 119.228 120.570 -0.030 0.000 2.163 93 I HA -0.259 3.912 4.170 0.001 0.000 0.240 93 I C 2.424 178.634 176.117 0.156 0.000 1.081 93 I CA 1.542 62.837 61.300 -0.009 0.000 1.353 93 I CB -0.829 37.051 38.000 -0.200 0.000 1.054 93 I HN 0.460 nan 8.210 nan 0.000 0.407 94 H N 0.786 119.894 119.070 0.063 0.000 2.289 94 H HA -0.243 4.314 4.556 0.001 0.000 0.294 94 H C 1.974 177.375 175.328 0.121 0.000 1.095 94 H CA 1.520 57.628 56.048 0.100 0.000 1.256 94 H CB -0.079 29.759 29.762 0.127 0.000 1.359 94 H HN 0.349 nan 8.280 nan 0.000 0.487 95 D N 0.238 120.820 120.400 0.303 0.000 2.126 95 D HA -0.153 4.487 4.640 0.001 0.000 0.190 95 D C 2.355 178.867 176.300 0.353 0.000 1.001 95 D CA 1.098 55.298 54.000 0.334 0.000 0.841 95 D CB -0.555 40.457 40.800 0.354 0.000 0.949 95 D HN 0.149 nan 8.370 nan 0.000 0.446 96 V N 0.685 120.741 119.914 0.236 0.000 2.407 96 V HA -0.167 3.953 4.120 0.001 0.000 0.248 96 V C 2.377 178.562 176.094 0.152 0.000 1.055 96 V CA 1.776 64.182 62.300 0.177 0.000 1.049 96 V CB -0.260 31.619 31.823 0.094 0.000 0.662 96 V HN 0.236 nan 8.190 nan 0.000 0.455 97 V N -3.263 116.732 119.914 0.134 0.000 3.578 97 V HA 0.272 4.392 4.120 0.001 0.000 0.290 97 V C 1.545 177.635 176.094 -0.007 0.000 1.376 97 V CA 0.792 63.140 62.300 0.080 0.000 1.083 97 V CB 0.213 32.117 31.823 0.134 0.000 0.911 97 V HN 0.383 nan 8.190 nan 0.000 0.433 98 L N 0.020 121.227 121.223 -0.026 0.000 2.357 98 L HA 0.410 4.750 4.340 0.001 0.000 0.211 98 L C 1.216 177.836 176.870 -0.416 0.000 1.075 98 L CA 0.691 55.419 54.840 -0.186 0.000 0.830 98 L CB 0.258 42.241 42.059 -0.128 0.000 0.996 98 L HN 0.220 nan 8.230 nan 0.000 0.467 99 I N 1.047 121.513 120.570 -0.173 0.000 2.410 99 I HA 0.335 4.506 4.170 0.001 0.000 0.288 99 I C -0.054 176.117 176.117 0.091 0.000 1.106 99 I CA -0.185 61.051 61.300 -0.106 0.000 1.389 99 I CB -0.127 37.768 38.000 -0.174 0.000 1.561 99 I HN 0.018 nan 8.210 nan 0.000 0.605 100 A N 1.794 124.517 122.820 -0.162 0.000 2.574 100 A HA 0.710 5.030 4.320 0.001 0.000 0.297 100 A C 0.007 177.622 177.584 0.052 0.000 1.062 100 A CA -0.563 51.516 52.037 0.070 0.000 0.686 100 A CB 1.401 20.434 19.000 0.056 0.000 1.285 100 A HN 0.363 nan 8.150 nan 0.000 0.403 101 T N -0.415 114.238 114.554 0.165 0.000 2.899 101 T HA 0.528 4.879 4.350 0.001 0.000 0.284 101 T C -1.964 172.776 174.700 0.067 0.000 1.004 101 T CA -1.481 60.705 62.100 0.143 0.000 1.043 101 T CB 0.992 69.943 68.868 0.139 0.000 1.013 101 T HN 0.210 nan 8.240 nan 0.000 0.518 102 P HA -0.114 nan 4.420 nan 0.000 0.217 102 P C 0.969 178.284 177.300 0.026 0.000 1.148 102 P CA 1.191 64.308 63.100 0.027 0.000 0.834 102 P CB 0.029 31.747 31.700 0.029 0.000 0.783 103 D N -0.927 119.495 120.400 0.036 0.000 2.149 103 D HA -0.135 4.505 4.640 0.001 0.000 0.201 103 D C 1.810 178.130 176.300 0.034 0.000 0.972 103 D CA 0.952 54.970 54.000 0.031 0.000 0.835 103 D CB -0.199 40.621 40.800 0.034 0.000 0.966 103 D HN 0.184 nan 8.370 nan 0.000 0.476 104 E N 0.290 120.519 120.200 0.049 0.000 2.051 104 E HA -0.211 4.139 4.350 0.001 0.000 0.192 104 E C 2.354 178.975 176.600 0.034 0.000 0.991 104 E CA 1.010 57.443 56.400 0.056 0.000 0.799 104 E CB -0.276 29.481 29.700 0.095 0.000 0.748 104 E HN 0.456 nan 8.360 nan 0.000 0.449 105 R N 0.900 121.412 120.500 0.020 0.000 2.120 105 R HA -0.090 4.251 4.340 0.001 0.000 0.234 105 R C 2.299 178.589 176.300 -0.016 0.000 1.123 105 R CA 0.888 56.984 56.100 -0.007 0.000 0.975 105 R CB -0.486 29.801 30.300 -0.021 0.000 0.866 105 R HN 0.119 nan 8.270 nan 0.000 0.446 106 L N 1.738 122.958 121.223 -0.004 0.000 2.027 106 L HA -0.075 4.266 4.340 0.001 0.000 0.206 106 L C 2.140 179.011 176.870 0.003 0.000 1.074 106 L CA 1.874 56.711 54.840 -0.004 0.000 0.745 106 L CB -0.668 41.393 42.059 0.003 0.000 0.898 106 L HN 0.258 nan 8.230 nan 0.000 0.433 107 K N -0.753 119.655 120.400 0.013 0.000 2.209 107 K HA -0.211 4.109 4.320 0.001 0.000 0.204 107 K C 1.892 178.505 176.600 0.022 0.000 1.048 107 K CA 0.874 57.172 56.287 0.019 0.000 0.940 107 K CB -0.128 32.387 32.500 0.025 0.000 0.729 107 K HN 0.128 nan 8.250 nan 0.000 0.451 108 L N 1.190 122.421 121.223 0.014 0.000 1.988 108 L HA -0.094 4.247 4.340 0.001 0.000 0.207 108 L C 2.270 179.150 176.870 0.016 0.000 1.071 108 L CA 1.852 56.698 54.840 0.010 0.000 0.744 108 L CB -0.865 41.182 42.059 -0.021 0.000 0.893 108 L HN 0.110 nan 8.230 nan 0.000 0.433 109 A N -1.059 121.747 122.820 -0.023 0.000 1.958 109 A HA -0.340 3.981 4.320 0.001 0.000 0.221 109 A C 2.261 179.873 177.584 0.047 0.000 1.178 109 A CA 2.211 54.237 52.037 -0.018 0.000 0.642 109 A CB -0.759 18.211 19.000 -0.050 0.000 0.816 109 A HN 0.623 nan 8.150 nan 0.000 0.453 110 Q N -0.557 119.263 119.800 0.033 0.000 2.020 110 Q HA 0.089 4.429 4.340 0.001 0.000 0.198 110 Q C 2.198 178.226 176.000 0.048 0.000 0.974 110 Q CA 2.172 57.994 55.803 0.032 0.000 0.829 110 Q CB -0.801 27.949 28.738 0.019 0.000 0.894 110 Q HN 0.537 nan 8.270 nan 0.000 0.433 111 A N -0.621 122.234 122.820 0.059 0.000 1.978 111 A HA -0.203 4.118 4.320 0.001 0.000 0.220 111 A C 2.017 179.662 177.584 0.100 0.000 1.170 111 A CA 1.622 53.698 52.037 0.066 0.000 0.636 111 A CB -0.938 18.102 19.000 0.066 0.000 0.810 111 A HN 0.573 nan 8.150 nan 0.000 0.448 112 Y N 0.424 120.708 120.300 -0.025 0.000 2.153 112 Y HA -0.136 4.415 4.550 0.001 0.000 0.289 112 Y C 2.322 178.204 175.900 -0.031 0.000 1.127 112 Y CA 2.114 60.196 58.100 -0.031 0.000 1.131 112 Y CB -0.424 38.003 38.460 -0.056 0.000 0.995 112 Y HN 0.311 nan 8.280 nan 0.000 0.505 113 K N 0.670 121.087 120.400 0.028 0.000 2.218 113 K HA -0.242 4.079 4.320 0.001 0.000 0.205 113 K C 1.338 177.885 176.600 -0.088 0.000 1.046 113 K CA 2.040 58.291 56.287 -0.060 0.000 0.933 113 K CB -0.219 32.281 32.500 -0.000 0.000 0.728 113 K HN 0.712 nan 8.250 nan 0.000 0.454 114 E N -1.226 118.940 120.200 -0.057 0.000 2.498 114 E HA -0.007 4.343 4.350 0.001 0.000 0.203 114 E C 1.375 177.940 176.600 -0.059 0.000 1.013 114 E CA -0.053 56.318 56.400 -0.049 0.000 0.927 114 E CB 0.521 30.210 29.700 -0.017 0.000 1.012 114 E HN 0.023 nan 8.360 nan 0.000 0.482 115 K N 1.117 121.460 120.400 -0.096 0.000 2.387 115 K HA 0.048 4.369 4.320 0.001 0.000 0.197 115 K C 1.821 178.333 176.600 -0.147 0.000 1.127 115 K CA 1.527 57.764 56.287 -0.084 0.000 0.950 115 K CB 0.286 32.765 32.500 -0.035 0.000 1.017 115 K HN 0.135 nan 8.250 nan 0.000 0.519 116 T N -4.380 110.003 114.554 -0.285 0.000 2.969 116 T HA 0.356 4.707 4.350 0.001 0.000 0.250 116 T C 1.495 176.047 174.700 -0.247 0.000 1.021 116 T CA 0.590 62.493 62.100 -0.328 0.000 1.003 116 T CB 0.607 69.084 68.868 -0.653 0.000 1.040 116 T HN 0.263 nan 8.240 nan 0.000 0.492 117 G N 2.667 111.331 108.800 -0.227 0.000 2.399 117 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 117 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 117 G C 0.089 174.908 174.900 -0.136 0.000 1.096 117 G CA -0.077 44.938 45.100 -0.142 0.000 0.650 117 G HN 0.833 nan 8.290 nan 0.000 0.512 118 N N 1.869 120.459 118.700 -0.183 0.000 2.445 118 N HA 0.454 5.194 4.740 0.001 0.000 0.264 118 N C -0.764 174.706 175.510 -0.067 0.000 1.227 118 N CA 0.055 53.040 53.050 -0.109 0.000 0.963 118 N CB 1.081 39.524 38.487 -0.074 0.000 1.188 118 N HN 0.386 nan 8.380 nan 0.000 0.491 119 D N -0.216 120.192 120.400 0.013 0.000 2.256 119 D HA 0.131 4.771 4.640 0.001 0.000 0.250 119 D C 1.236 177.615 176.300 0.130 0.000 1.093 119 D CA -0.471 53.563 54.000 0.056 0.000 0.882 119 D CB 0.938 41.741 40.800 0.005 0.000 1.185 119 D HN 0.431 nan 8.370 nan 0.000 0.437 120 L N 3.366 124.684 121.223 0.157 0.000 1.990 120 L HA -0.164 4.176 4.340 0.001 0.000 0.213 120 L C 2.313 178.927 176.870 -0.427 0.000 1.072 120 L CA 1.030 55.768 54.840 -0.171 0.000 0.755 120 L CB -0.265 41.521 42.059 -0.454 0.000 0.889 120 L HN 0.641 nan 8.230 nan 0.000 0.432 121 L N -0.611 120.401 121.223 -0.352 0.000 2.187 121 L HA -0.285 4.056 4.340 0.001 0.000 0.213 121 L C 2.540 179.299 176.870 -0.187 0.000 1.100 121 L CA 1.140 55.773 54.840 -0.345 0.000 0.765 121 L CB -0.077 41.863 42.059 -0.199 0.000 0.904 121 L HN 0.402 nan 8.230 nan 0.000 0.437 122 Q N 0.304 120.051 119.800 -0.088 0.000 2.049 122 Q HA -0.212 4.128 4.340 0.001 0.000 0.198 122 Q C 1.586 177.608 176.000 0.036 0.000 0.971 122 Q CA 2.128 57.922 55.803 -0.014 0.000 0.833 122 Q CB -0.137 28.606 28.738 0.007 0.000 0.896 122 Q HN 0.437 nan 8.270 nan 0.000 0.434 123 D N -0.438 120.007 120.400 0.074 0.000 2.190 123 D HA -0.167 4.473 4.640 0.001 0.000 0.200 123 D C 1.446 177.888 176.300 0.236 0.000 0.992 123 D CA 1.174 55.269 54.000 0.160 0.000 0.854 123 D CB -0.256 40.697 40.800 0.255 0.000 0.936 123 D HN 0.319 nan 8.370 nan 0.000 0.462 124 F N 0.095 119.982 119.950 -0.105 0.000 2.146 124 F HA -0.183 4.345 4.527 0.000 0.000 0.298 124 F C 2.326 178.062 175.800 -0.107 0.000 1.096 124 F CA 0.197 58.093 58.000 -0.174 0.000 1.275 124 F CB -0.067 38.676 39.000 -0.428 0.000 1.008 124 F HN -0.105 nan 8.300 nan 0.000 0.480 125 V N -0.110 119.851 119.914 0.078 0.000 2.295 125 V HA -0.303 3.818 4.120 0.001 0.000 0.246 125 V C 1.625 177.795 176.094 0.126 0.000 1.049 125 V CA 1.924 64.298 62.300 0.123 0.000 1.024 125 V CB -0.606 31.259 31.823 0.070 0.000 0.648 125 V HN 0.231 nan 8.190 nan 0.000 0.447 126 D N -0.061 120.399 120.400 0.099 0.000 2.096 126 D HA -0.136 4.504 4.640 0.001 0.000 0.200 126 D C 2.387 178.733 176.300 0.077 0.000 0.980 126 D CA 1.268 55.316 54.000 0.079 0.000 0.860 126 D CB -0.483 40.359 40.800 0.071 0.000 1.005 126 D HN 0.341 nan 8.370 nan 0.000 0.449 127 Q N -0.040 119.807 119.800 0.078 0.000 2.170 127 Q HA -0.030 4.310 4.340 0.001 0.000 0.203 127 Q C 0.804 176.821 176.000 0.028 0.000 0.976 127 Q CA 0.716 56.546 55.803 0.045 0.000 0.858 127 Q CB 0.083 28.841 28.738 0.034 0.000 0.907 127 Q HN 0.417 nan 8.270 nan 0.000 0.433 128 I N 2.713 123.321 120.570 0.063 0.000 2.377 128 I HA 0.215 4.385 4.170 0.001 0.000 0.282 128 I C -2.295 173.887 176.117 0.108 0.000 1.091 128 I CA -2.058 59.288 61.300 0.076 0.000 1.207 128 I CB 1.100 39.115 38.000 0.024 0.000 1.429 128 I HN -0.229 nan 8.210 nan 0.000 0.491 129 P HA 0.035 nan 4.420 nan 0.000 0.266 129 P C -0.243 176.988 177.300 -0.116 0.000 1.195 129 P CA 0.037 63.137 63.100 -0.000 0.000 0.768 129 P CB 0.571 32.283 31.700 0.021 0.000 0.838 130 L N 3.281 124.371 121.223 -0.223 0.000 2.399 130 L HA 0.100 4.441 4.340 0.001 0.000 0.257 130 L C 1.367 178.130 176.870 -0.179 0.000 1.236 130 L CA 0.127 54.681 54.840 -0.476 0.000 1.144 130 L CB -0.678 40.930 42.059 -0.751 0.000 1.379 130 L HN 0.544 nan 8.230 nan 0.000 0.414 131 T N -3.491 111.025 114.554 -0.064 0.000 3.044 131 T HA 0.081 4.432 4.350 0.001 0.000 0.237 131 T C 0.992 175.811 174.700 0.198 0.000 1.001 131 T CA 0.270 62.419 62.100 0.081 0.000 1.160 131 T CB 0.194 69.080 68.868 0.031 0.000 0.889 131 T HN 0.457 nan 8.240 nan 0.000 0.442 132 S N 0.614 116.361 115.700 0.077 0.000 2.767 132 S HA 0.800 5.271 4.470 0.001 0.000 0.300 132 S C 1.641 176.270 174.600 0.049 0.000 1.123 132 S CA -0.413 57.789 58.200 0.003 0.000 0.992 132 S CB 1.204 64.293 63.200 -0.184 0.000 1.138 132 S HN 0.416 nan 8.310 nan 0.000 0.550 133 A N 0.650 123.323 122.820 -0.244 0.000 1.933 133 A HA 0.147 4.467 4.320 0.001 0.000 0.218 133 A C 2.318 179.877 177.584 -0.042 0.000 1.175 133 A CA 1.847 53.815 52.037 -0.116 0.000 0.628 133 A CB -1.714 17.098 19.000 -0.314 0.000 0.814 133 A HN 1.314 nan 8.150 nan 0.000 0.444 134 A N 0.211 122.943 122.820 -0.147 0.000 1.940 134 A HA -0.118 4.203 4.320 0.001 0.000 0.219 134 A C 2.429 180.045 177.584 0.053 0.000 1.176 134 A CA 2.363 54.325 52.037 -0.125 0.000 0.631 134 A CB -0.809 17.788 19.000 -0.671 0.000 0.814 134 A HN 0.763 nan 8.150 nan 0.000 0.446 135 S N -1.892 113.771 115.700 -0.061 0.000 2.425 135 S HA -0.034 4.437 4.470 0.001 0.000 0.225 135 S C 1.757 176.280 174.600 -0.128 0.000 1.024 135 S CA 0.868 59.104 58.200 0.059 0.000 0.951 135 S CB -0.678 62.452 63.200 -0.116 0.000 0.796 135 S HN 0.579 nan 8.310 nan 0.000 0.498 136 Y N 1.769 122.040 120.300 -0.049 0.000 2.373 136 Y HA 0.161 4.712 4.550 0.001 0.000 0.293 136 Y C 2.124 178.055 175.900 0.053 0.000 1.129 136 Y CA 0.558 58.641 58.100 -0.029 0.000 1.226 136 Y CB -0.374 38.085 38.460 -0.002 0.000 1.000 136 Y HN 0.179 nan 8.280 nan 0.000 0.549 137 L N -1.641 119.690 121.223 0.180 0.000 2.017 137 L HA -0.290 4.050 4.340 0.001 0.000 0.208 137 L C 2.350 179.315 176.870 0.158 0.000 1.073 137 L CA 1.075 55.967 54.840 0.087 0.000 0.745 137 L CB -0.579 41.425 42.059 -0.092 0.000 0.894 137 L HN 0.320 nan 8.230 nan 0.000 0.432 138 C N -1.266 118.185 119.300 0.251 0.000 2.429 138 C HA -0.173 4.287 4.460 0.001 0.000 0.277 138 C C 2.577 177.819 174.990 0.421 0.000 1.262 138 C CA 0.514 59.673 59.018 0.235 0.000 1.733 138 C CB -1.214 26.486 27.740 -0.066 0.000 2.010 138 C HN 0.503 nan 8.230 nan 0.000 0.483 139 H N 0.141 119.318 119.070 0.178 0.000 2.265 139 H HA -0.018 4.538 4.556 0.001 0.000 0.305 139 H C 2.318 177.747 175.328 0.168 0.000 1.054 139 H CA 1.043 57.228 56.048 0.228 0.000 1.296 139 H CB -0.441 29.385 29.762 0.107 0.000 1.395 139 H HN 0.293 nan 8.280 nan 0.000 0.502 140 L N 0.775 122.172 121.223 0.290 0.000 2.151 140 L HA -0.242 4.099 4.340 0.001 0.000 0.215 140 L C 2.775 179.713 176.870 0.113 0.000 1.084 140 L CA 0.958 55.906 54.840 0.179 0.000 0.764 140 L CB -0.740 41.415 42.059 0.160 0.000 0.891 140 L HN 0.345 nan 8.230 nan 0.000 0.435 141 A N -0.317 122.572 122.820 0.115 0.000 2.070 141 A HA -0.124 4.197 4.320 0.001 0.000 0.220 141 A C 1.752 179.360 177.584 0.041 0.000 1.159 141 A CA 1.159 53.228 52.037 0.054 0.000 0.656 141 A CB -0.244 18.792 19.000 0.059 0.000 0.800 141 A HN 0.388 nan 8.150 nan 0.000 0.453 142 I N -2.025 118.583 120.570 0.063 0.000 4.025 142 I HA 0.216 4.387 4.170 0.001 0.000 0.336 142 I C 1.611 177.724 176.117 -0.006 0.000 1.390 142 I CA 0.381 61.678 61.300 -0.006 0.000 1.099 142 I CB -0.705 37.240 38.000 -0.091 0.000 1.049 142 I HN 0.306 nan 8.210 nan 0.000 0.394 143 R N 0.404 120.923 120.500 0.033 0.000 2.320 143 R HA 0.207 4.548 4.340 0.001 0.000 0.193 143 R C 0.252 176.572 176.300 0.035 0.000 0.885 143 R CA 0.023 56.143 56.100 0.034 0.000 1.085 143 R CB 0.781 31.120 30.300 0.064 0.000 1.253 143 R HN 0.223 nan 8.270 nan 0.000 0.636 144 E N 2.027 122.252 120.200 0.042 0.000 2.250 144 E HA 0.234 4.584 4.350 0.001 0.000 0.265 144 E C -0.922 175.691 176.600 0.021 0.000 1.033 144 E CA -0.619 55.801 56.400 0.035 0.000 0.888 144 E CB 1.216 30.942 29.700 0.042 0.000 1.151 144 E HN 0.120 nan 8.360 nan 0.000 0.412 145 N N -0.157 118.554 118.700 0.019 0.000 2.229 145 N HA 0.336 5.076 4.740 0.001 0.000 0.298 145 N C -1.124 174.396 175.510 0.018 0.000 1.114 145 N CA -0.926 52.133 53.050 0.015 0.000 0.776 145 N CB 1.147 39.644 38.487 0.016 0.000 1.501 145 N HN 0.146 nan 8.380 nan 0.000 0.474 146 R N 0.251 120.761 120.500 0.017 0.000 2.484 146 R HA 0.349 4.689 4.340 0.001 0.000 0.293 146 R C -0.202 176.114 176.300 0.027 0.000 1.023 146 R CA 0.052 56.165 56.100 0.021 0.000 1.037 146 R CB -0.260 30.054 30.300 0.023 0.000 0.951 146 R HN 0.805 nan 8.270 nan 0.000 0.418 147 T N 0.037 114.609 114.554 0.030 0.000 2.982 147 T HA 0.394 4.744 4.350 0.001 0.000 0.321 147 T C -2.775 171.946 174.700 0.035 0.000 1.229 147 T CA -2.112 60.006 62.100 0.030 0.000 1.044 147 T CB 2.118 71.002 68.868 0.027 0.000 1.184 147 T HN 0.313 nan 8.240 nan 0.000 0.477 148 P HA 0.269 nan 4.420 nan 0.000 0.268 148 P C -0.076 177.243 177.300 0.032 0.000 1.204 148 P CA -0.326 62.795 63.100 0.035 0.000 0.768 148 P CB 1.189 32.906 31.700 0.028 0.000 0.842 149 R N 1.613 122.135 120.500 0.036 0.000 2.279 149 R HA 0.187 4.528 4.340 0.001 0.000 0.195 149 R C 1.112 177.428 176.300 0.027 0.000 0.905 149 R CA 0.466 56.586 56.100 0.033 0.000 1.044 149 R CB -0.114 30.210 30.300 0.040 0.000 1.056 149 R HN 0.786 nan 8.270 nan 0.000 0.535 150 G N 2.196 111.012 108.800 0.026 0.000 2.350 150 G HA2 -0.268 3.692 3.960 0.001 0.000 0.298 150 G HA3 -0.268 3.692 3.960 0.001 0.000 0.298 150 G C 0.015 174.926 174.900 0.018 0.000 1.037 150 G CA 0.760 45.871 45.100 0.019 0.000 1.074 150 G HN 0.409 nan 8.290 nan 0.000 0.511 151 S N -2.439 113.274 115.700 0.021 0.000 2.646 151 S HA 0.394 4.864 4.470 0.001 0.000 0.217 151 S C 1.190 175.804 174.600 0.023 0.000 0.836 151 S CA 0.494 58.706 58.200 0.021 0.000 1.094 151 S CB 0.692 63.907 63.200 0.024 0.000 1.557 151 S HN 0.670 nan 8.310 nan 0.000 0.449 152 V N 2.039 121.963 119.914 0.016 0.000 2.220 152 V HA -0.287 3.834 4.120 0.001 0.000 0.250 152 V C 3.102 179.207 176.094 0.017 0.000 1.056 152 V CA 2.865 65.172 62.300 0.012 0.000 1.016 152 V CB -1.349 30.474 31.823 -0.000 0.000 0.639 152 V HN 0.839 nan 8.190 nan 0.000 0.446 153 A N -1.032 121.796 122.820 0.013 0.000 1.940 153 A HA -0.268 4.052 4.320 0.001 0.000 0.219 153 A C 2.544 180.141 177.584 0.022 0.000 1.176 153 A CA 2.448 54.494 52.037 0.015 0.000 0.631 153 A CB -0.809 18.195 19.000 0.006 0.000 0.814 153 A HN 0.546 nan 8.150 nan 0.000 0.446 154 S N -0.229 115.485 115.700 0.023 0.000 2.356 154 S HA -0.178 4.292 4.470 0.001 0.000 0.223 154 S C 1.601 176.228 174.600 0.046 0.000 1.032 154 S CA 1.677 59.895 58.200 0.030 0.000 1.005 154 S CB -0.474 62.742 63.200 0.027 0.000 0.867 154 S HN 0.601 nan 8.310 nan 0.000 0.449 155 D N 1.316 121.745 120.400 0.049 0.000 2.224 155 D HA 0.096 4.737 4.640 0.001 0.000 0.205 155 D C 2.094 178.448 176.300 0.090 0.000 0.965 155 D CA 1.048 55.088 54.000 0.066 0.000 0.852 155 D CB -0.526 40.311 40.800 0.062 0.000 0.947 155 D HN 0.514 nan 8.370 nan 0.000 0.494 156 A N 1.076 123.946 122.820 0.083 0.000 2.067 156 A HA -0.147 4.173 4.320 0.001 0.000 0.219 156 A C 1.985 179.645 177.584 0.128 0.000 1.158 156 A CA 1.058 53.174 52.037 0.133 0.000 0.661 156 A CB -0.103 18.955 19.000 0.096 0.000 0.801 156 A HN 0.014 nan 8.150 nan 0.000 0.452 157 E N -0.229 120.019 120.200 0.080 0.000 2.170 157 E HA -0.038 4.313 4.350 0.001 0.000 0.191 157 E C 2.099 178.777 176.600 0.131 0.000 0.981 157 E CA 0.990 57.429 56.400 0.065 0.000 0.830 157 E CB -0.352 29.370 29.700 0.037 0.000 0.775 157 E HN 0.413 nan 8.360 nan 0.000 0.470 158 V N 1.660 121.651 119.914 0.129 0.000 2.469 158 V HA -0.228 3.893 4.120 0.001 0.000 0.251 158 V C 2.381 178.562 176.094 0.145 0.000 1.064 158 V CA 1.347 63.724 62.300 0.127 0.000 1.066 158 V CB -0.523 31.353 31.823 0.088 0.000 0.667 158 V HN 0.183 nan 8.190 nan 0.000 0.461 159 L N -0.612 120.737 121.223 0.210 0.000 2.145 159 L HA 0.051 4.391 4.340 0.001 0.000 0.201 159 L C 1.748 178.847 176.870 0.382 0.000 1.075 159 L CA 0.831 55.852 54.840 0.302 0.000 0.773 159 L CB -0.252 42.028 42.059 0.369 0.000 0.936 159 L HN 0.153 nan 8.230 nan 0.000 0.451 160 K N -0.083 120.467 120.400 0.251 0.000 2.278 160 K HA -0.004 4.316 4.320 0.001 0.000 0.237 160 K C 0.099 176.767 176.600 0.113 0.000 1.229 160 K CA 0.339 56.616 56.287 -0.018 0.000 1.155 160 K CB -0.143 32.126 32.500 -0.385 0.000 1.590 160 K HN 0.426 nan 8.250 nan 0.000 0.290 161 H N 0.519 119.607 119.070 0.031 0.000 1.795 161 H HA -0.039 4.518 4.556 0.001 0.000 0.115 161 H C 0.487 175.836 175.328 0.035 0.000 1.175 161 H CA -0.340 55.717 56.048 0.014 0.000 0.421 161 H CB 0.008 29.776 29.762 0.009 0.000 0.315 161 H HN 0.385 nan 8.280 nan 0.000 0.207 162 N N 1.061 119.771 118.700 0.017 0.000 2.463 162 N HA 0.072 4.813 4.740 0.001 0.000 0.181 162 N C 1.220 176.775 175.510 0.076 0.000 1.078 162 N CA 0.818 53.833 53.050 -0.058 0.000 0.902 162 N CB 0.616 39.071 38.487 -0.053 0.000 0.970 162 N HN 0.447 nan 8.380 nan 0.000 0.451 163 L N -0.774 120.539 121.223 0.151 0.000 2.781 163 L HA 0.309 4.649 4.340 0.001 0.000 0.245 163 L C 1.443 178.405 176.870 0.153 0.000 1.118 163 L CA 0.177 55.132 54.840 0.191 0.000 0.918 163 L CB 0.584 42.800 42.059 0.262 0.000 1.246 163 L HN -0.010 nan 8.230 nan 0.000 0.526 164 I N -1.194 119.452 120.570 0.126 0.000 3.746 164 I HA 0.026 4.197 4.170 0.001 0.000 0.262 164 I C 1.371 177.528 176.117 0.067 0.000 1.153 164 I CA 0.236 61.585 61.300 0.081 0.000 1.395 164 I CB 0.433 38.457 38.000 0.040 0.000 1.589 164 I HN 0.042 nan 8.210 nan 0.000 0.441 165 D N 2.169 122.632 120.400 0.104 0.000 2.154 165 D HA 0.067 4.708 4.640 0.001 0.000 0.211 165 D C 1.189 177.564 176.300 0.125 0.000 0.977 165 D CA 0.594 54.661 54.000 0.112 0.000 0.869 165 D CB -0.454 40.417 40.800 0.117 0.000 1.022 165 D HN 0.175 nan 8.370 nan 0.000 0.461 166 A N 1.779 124.715 122.820 0.193 0.000 2.615 166 A HA -0.103 4.218 4.320 0.001 0.000 0.230 166 A C 0.970 178.558 177.584 0.005 0.000 1.062 166 A CA 0.400 52.474 52.037 0.062 0.000 0.758 166 A CB 0.238 19.173 19.000 -0.108 0.000 0.995 166 A HN 0.067 nan 8.150 nan 0.000 0.511 167 D N 0.165 120.555 120.400 -0.017 0.000 2.087 167 D HA -0.022 4.619 4.640 0.001 0.000 0.201 167 D C 0.544 176.804 176.300 -0.066 0.000 0.980 167 D CA 1.456 55.436 54.000 -0.033 0.000 0.849 167 D CB -0.050 40.731 40.800 -0.031 0.000 1.001 167 D HN 0.711 nan 8.370 nan 0.000 0.452 168 E N 1.348 121.493 120.200 -0.091 0.000 2.109 168 E HA 0.290 4.641 4.350 0.001 0.000 0.278 168 E C -2.649 173.842 176.600 -0.183 0.000 0.954 168 E CA -2.391 53.927 56.400 -0.137 0.000 0.779 168 E CB 1.565 31.181 29.700 -0.140 0.000 1.093 168 E HN -0.189 nan 8.360 nan 0.000 0.401 169 P HA 0.045 nan 4.420 nan 0.000 0.265 169 P C -0.879 176.258 177.300 -0.270 0.000 1.222 169 P CA -0.162 62.868 63.100 -0.117 0.000 0.767 169 P CB 0.427 32.176 31.700 0.082 0.000 0.801 170 D N 3.389 123.654 120.400 -0.225 0.000 2.383 170 D HA -0.106 4.535 4.640 0.001 0.000 0.275 170 D C 1.057 177.263 176.300 -0.157 0.000 1.344 170 D CA 0.445 54.293 54.000 -0.253 0.000 0.984 170 D CB 0.207 40.898 40.800 -0.180 0.000 1.104 170 D HN 0.370 nan 8.370 nan 0.000 0.524 171 H N 3.223 122.231 119.070 -0.104 0.000 2.270 171 H HA -0.133 4.424 4.556 0.001 0.000 0.299 171 H C 1.611 176.766 175.328 -0.287 0.000 1.077 171 H CA 1.375 57.358 56.048 -0.109 0.000 1.294 171 H CB -0.225 29.510 29.762 -0.046 0.000 1.371 171 H HN 0.620 nan 8.280 nan 0.000 0.491 172 E N 0.850 120.731 120.200 -0.532 0.000 2.130 172 E HA -0.193 4.157 4.350 0.001 0.000 0.196 172 E C 2.310 178.773 176.600 -0.229 0.000 0.998 172 E CA 1.080 57.077 56.400 -0.673 0.000 0.806 172 E CB -0.000 29.166 29.700 -0.890 0.000 0.738 172 E HN 0.400 nan 8.360 nan 0.000 0.459 173 A N 0.374 123.091 122.820 -0.172 0.000 1.865 173 A HA -0.172 4.148 4.320 0.001 0.000 0.217 173 A C 2.407 179.970 177.584 -0.034 0.000 1.191 173 A CA 1.798 53.786 52.037 -0.082 0.000 0.623 173 A CB -0.736 18.215 19.000 -0.082 0.000 0.826 173 A HN 0.230 nan 8.150 nan 0.000 0.444 174 V N -0.521 119.383 119.914 -0.017 0.000 2.453 174 V HA -0.181 3.940 4.120 0.001 0.000 0.247 174 V C 2.530 178.623 176.094 -0.002 0.000 1.048 174 V CA 1.711 64.020 62.300 0.014 0.000 1.049 174 V CB -0.747 31.106 31.823 0.050 0.000 0.672 174 V HN 0.349 nan 8.190 nan 0.000 0.457 175 V N 0.350 120.256 119.914 -0.014 0.000 2.343 175 V HA -0.275 3.846 4.120 0.001 0.000 0.247 175 V C 2.600 178.696 176.094 0.003 0.000 1.051 175 V CA 2.499 64.792 62.300 -0.012 0.000 1.036 175 V CB -0.765 31.079 31.823 0.035 0.000 0.654 175 V HN 0.530 nan 8.190 nan 0.000 0.451 176 R N -0.097 120.412 120.500 0.015 0.000 2.081 176 R HA -0.138 4.203 4.340 0.001 0.000 0.235 176 R C 2.337 178.653 176.300 0.027 0.000 1.131 176 R CA 1.636 57.752 56.100 0.027 0.000 0.960 176 R CB -0.370 29.946 30.300 0.027 0.000 0.856 176 R HN 0.504 nan 8.270 nan 0.000 0.436 177 L N 0.555 121.799 121.223 0.034 0.000 2.079 177 L HA -0.164 4.176 4.340 0.001 0.000 0.210 177 L C 2.007 178.931 176.870 0.090 0.000 1.081 177 L CA 1.394 56.274 54.840 0.067 0.000 0.752 177 L CB -0.055 42.051 42.059 0.079 0.000 0.896 177 L HN 0.314 nan 8.230 nan 0.000 0.433 178 I N -1.286 119.308 120.570 0.041 0.000 2.296 178 I HA -0.220 3.950 4.170 0.001 0.000 0.242 178 I C 2.281 178.317 176.117 -0.136 0.000 1.087 178 I CA 0.345 61.613 61.300 -0.053 0.000 1.393 178 I CB -0.191 37.757 38.000 -0.086 0.000 1.093 178 I HN 0.110 nan 8.210 nan 0.000 0.421 179 I N 0.507 121.028 120.570 -0.081 0.000 2.076 179 I HA -0.275 3.895 4.170 0.001 0.000 0.237 179 I C 1.902 177.991 176.117 -0.046 0.000 1.059 179 I CA 1.776 63.032 61.300 -0.074 0.000 1.317 179 I CB -1.257 36.725 38.000 -0.030 0.000 1.037 179 I HN 0.180 nan 8.210 nan 0.000 0.398 180 T N 2.285 116.834 114.554 -0.008 0.000 3.783 180 T HA 0.180 4.531 4.350 0.001 0.000 0.262 180 T C 0.054 174.769 174.700 0.024 0.000 1.381 180 T CA -0.034 62.072 62.100 0.010 0.000 1.155 180 T CB -0.687 68.196 68.868 0.025 0.000 1.256 180 T HN 0.211 nan 8.240 nan 0.000 0.807 181 S N 2.013 117.720 115.700 0.012 0.000 2.538 181 S HA 0.579 5.050 4.470 0.001 0.000 0.288 181 S C -0.003 174.625 174.600 0.046 0.000 1.108 181 S CA -0.702 57.532 58.200 0.056 0.000 0.971 181 S CB 1.442 64.709 63.200 0.111 0.000 1.041 181 S HN 0.697 nan 8.310 nan 0.000 0.483 182 T N 2.624 117.223 114.554 0.074 0.000 2.814 182 T HA 0.507 4.857 4.350 0.001 0.000 0.297 182 T C 1.631 176.385 174.700 0.090 0.000 0.956 182 T CA -0.161 61.977 62.100 0.064 0.000 1.123 182 T CB 1.106 70.006 68.868 0.054 0.000 0.902 182 T HN 0.872 nan 8.240 nan 0.000 0.528 183 A N 3.130 125.987 122.820 0.062 0.000 1.971 183 A HA -0.217 4.104 4.320 0.001 0.000 0.222 183 A C 2.046 179.684 177.584 0.090 0.000 1.182 183 A CA 2.056 54.133 52.037 0.067 0.000 0.649 183 A CB -0.684 18.331 19.000 0.026 0.000 0.818 183 A HN 0.946 nan 8.150 nan 0.000 0.458 184 D N -1.534 118.905 120.400 0.064 0.000 2.213 184 D HA -0.068 4.572 4.640 0.001 0.000 0.205 184 D C 1.874 178.204 176.300 0.049 0.000 0.961 184 D CA 1.173 55.201 54.000 0.047 0.000 0.853 184 D CB -0.167 40.650 40.800 0.028 0.000 0.967 184 D HN 0.732 nan 8.370 nan 0.000 0.496 185 E N -0.251 119.989 120.200 0.067 0.000 2.152 185 E HA -0.157 4.193 4.350 0.001 0.000 0.192 185 E C 1.787 178.423 176.600 0.061 0.000 0.983 185 E CA 0.316 56.750 56.400 0.056 0.000 0.818 185 E CB 0.054 29.794 29.700 0.066 0.000 0.758 185 E HN 0.185 nan 8.360 nan 0.000 0.467 186 Y N 1.416 121.713 120.300 -0.005 0.000 2.293 186 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 186 Y C 2.152 178.041 175.900 -0.019 0.000 1.137 186 Y CA 1.390 59.480 58.100 -0.017 0.000 1.202 186 Y CB 0.139 38.574 38.460 -0.042 0.000 0.990 186 Y HN -0.133 nan 8.280 nan 0.000 0.537 187 K N 0.501 120.919 120.400 0.030 0.000 2.057 187 K HA -0.193 4.128 4.320 0.001 0.000 0.207 187 K C 1.678 178.262 176.600 -0.028 0.000 1.049 187 K CA 1.726 58.013 56.287 -0.000 0.000 0.931 187 K CB -0.048 32.468 32.500 0.028 0.000 0.714 187 K HN 0.304 nan 8.250 nan 0.000 0.440 188 E N 0.913 121.091 120.200 -0.036 0.000 2.028 188 E HA -0.060 4.291 4.350 0.001 0.000 0.190 188 E C 2.254 178.830 176.600 -0.040 0.000 0.984 188 E CA 0.721 57.102 56.400 -0.032 0.000 0.800 188 E CB -0.339 29.340 29.700 -0.035 0.000 0.758 188 E HN 0.333 nan 8.360 nan 0.000 0.448 189 I N 2.198 122.700 120.570 -0.112 0.000 2.087 189 I HA -0.363 3.808 4.170 0.001 0.000 0.240 189 I C 2.515 178.542 176.117 -0.150 0.000 1.054 189 I CA 1.543 62.759 61.300 -0.140 0.000 1.311 189 I CB -0.536 37.315 38.000 -0.249 0.000 1.024 189 I HN 0.186 nan 8.210 nan 0.000 0.402 190 N N 0.452 118.937 118.700 -0.358 0.000 2.061 190 N HA -0.317 4.424 4.740 0.001 0.000 0.193 190 N C 2.109 177.614 175.510 -0.009 0.000 1.030 190 N CA 1.940 54.837 53.050 -0.256 0.000 0.856 190 N CB -0.407 37.865 38.487 -0.358 0.000 1.023 190 N HN 0.460 nan 8.380 nan 0.000 0.424 191 H N 1.031 120.061 119.070 -0.066 0.000 2.387 191 H HA -0.060 4.497 4.556 0.001 0.000 0.299 191 H C 2.174 177.516 175.328 0.024 0.000 1.090 191 H CA 1.650 57.692 56.048 -0.009 0.000 1.332 191 H CB -0.015 29.735 29.762 -0.020 0.000 1.386 191 H HN 0.228 nan 8.280 nan 0.000 0.516 192 R N -0.429 120.217 120.500 0.243 0.000 2.073 192 R HA -0.141 4.199 4.340 0.001 0.000 0.234 192 R C 2.398 178.784 176.300 0.143 0.000 1.134 192 R CA 1.608 57.814 56.100 0.177 0.000 0.952 192 R CB -0.875 29.481 30.300 0.093 0.000 0.850 192 R HN 0.268 nan 8.270 nan 0.000 0.433 193 F N 1.842 121.781 119.950 -0.018 0.000 2.126 193 F HA -0.188 4.340 4.527 0.001 0.000 0.299 193 F C 1.723 177.500 175.800 -0.038 0.000 1.096 193 F CA 1.911 59.892 58.000 -0.031 0.000 1.255 193 F CB -0.161 38.808 39.000 -0.051 0.000 0.997 193 F HN 0.128 nan 8.300 nan 0.000 0.479 194 E N -0.282 120.091 120.200 0.288 0.000 2.118 194 E HA -0.191 4.159 4.350 0.001 0.000 0.195 194 E C 2.428 179.026 176.600 -0.003 0.000 0.992 194 E CA 1.560 58.040 56.400 0.133 0.000 0.804 194 E CB -0.595 29.102 29.700 -0.005 0.000 0.741 194 E HN 0.351 nan 8.360 nan 0.000 0.458 195 V N 1.675 121.583 119.914 -0.010 0.000 2.261 195 V HA -0.254 3.866 4.120 0.001 0.000 0.246 195 V C 2.426 178.486 176.094 -0.057 0.000 1.047 195 V CA 1.448 63.739 62.300 -0.015 0.000 1.015 195 V CB -0.465 31.386 31.823 0.046 0.000 0.642 195 V HN 0.188 nan 8.190 nan 0.000 0.446 196 L N 0.252 121.417 121.223 -0.096 0.000 1.956 196 L HA -0.241 4.100 4.340 0.001 0.000 0.216 196 L C 2.859 179.611 176.870 -0.197 0.000 1.073 196 L CA 2.638 57.386 54.840 -0.153 0.000 0.762 196 L CB -0.962 40.970 42.059 -0.211 0.000 0.889 196 L HN 0.609 nan 8.230 nan 0.000 0.433 197 T N -3.325 111.032 114.554 -0.328 0.000 2.904 197 T HA 0.042 4.393 4.350 0.001 0.000 0.267 197 T C 1.569 176.191 174.700 -0.130 0.000 1.059 197 T CA 0.994 62.917 62.100 -0.294 0.000 1.137 197 T CB 0.019 68.573 68.868 -0.523 0.000 0.879 197 T HN 0.597 nan 8.240 nan 0.000 0.467 198 G N 1.789 110.539 108.800 -0.084 0.000 2.176 198 G HA2 -0.229 3.732 3.960 0.001 0.000 0.253 198 G HA3 -0.229 3.732 3.960 0.001 0.000 0.253 198 G C -0.033 174.874 174.900 0.012 0.000 0.979 198 G CA 0.429 45.511 45.100 -0.030 0.000 0.641 198 G HN 0.997 nan 8.290 nan 0.000 0.530 199 K N -0.053 120.379 120.400 0.052 0.000 2.435 199 K HA 0.729 5.050 4.320 0.001 0.000 0.251 199 K C 0.209 176.936 176.600 0.211 0.000 0.954 199 K CA -0.193 56.159 56.287 0.107 0.000 0.820 199 K CB 1.911 34.473 32.500 0.104 0.000 1.292 199 K HN 0.614 nan 8.250 nan 0.000 0.436 200 S N 0.589 116.370 115.700 0.135 0.000 2.576 200 S HA 0.025 4.495 4.470 0.001 0.000 0.276 200 S C 1.341 175.932 174.600 -0.015 0.000 1.339 200 S CA -0.759 57.491 58.200 0.083 0.000 1.039 200 S CB 1.098 64.328 63.200 0.051 0.000 0.902 200 S HN 0.448 nan 8.310 nan 0.000 0.516 201 V N 2.745 122.462 119.914 -0.329 0.000 2.324 201 V HA -0.271 3.850 4.120 0.001 0.000 0.250 201 V C 2.929 178.708 176.094 -0.524 0.000 1.060 201 V CA 2.501 64.350 62.300 -0.752 0.000 1.042 201 V CB -1.295 29.891 31.823 -1.061 0.000 0.650 201 V HN 1.066 nan 8.190 nan 0.000 0.450 202 Q N 0.035 119.560 119.800 -0.459 0.000 2.045 202 Q HA -0.326 4.015 4.340 0.001 0.000 0.206 202 Q C 2.327 178.305 176.000 -0.036 0.000 0.991 202 Q CA 2.576 58.239 55.803 -0.234 0.000 0.851 202 Q CB -0.243 28.554 28.738 0.098 0.000 0.911 202 Q HN 0.805 nan 8.270 nan 0.000 0.418 203 E N -0.332 119.888 120.200 0.033 0.000 2.038 203 E HA -0.225 4.126 4.350 0.001 0.000 0.195 203 E C 1.902 178.550 176.600 0.080 0.000 1.000 203 E CA 1.221 57.673 56.400 0.086 0.000 0.803 203 E CB -0.316 29.442 29.700 0.097 0.000 0.750 203 E HN 0.479 nan 8.360 nan 0.000 0.448 204 A N 0.811 123.681 122.820 0.084 0.000 2.032 204 A HA -0.183 4.137 4.320 0.001 0.000 0.221 204 A C 2.132 179.780 177.584 0.107 0.000 1.165 204 A CA 1.450 53.570 52.037 0.138 0.000 0.645 204 A CB -0.596 18.582 19.000 0.296 0.000 0.807 204 A HN 0.389 nan 8.150 nan 0.000 0.453 205 I N -0.981 119.600 120.570 0.017 0.000 2.206 205 I HA -0.192 3.979 4.170 0.001 0.000 0.239 205 I C 2.460 178.656 176.117 0.131 0.000 1.078 205 I CA 1.385 62.704 61.300 0.033 0.000 1.367 205 I CB -0.507 37.407 38.000 -0.142 0.000 1.078 205 I HN 0.370 nan 8.210 nan 0.000 0.413 206 E N 0.268 120.527 120.200 0.098 0.000 2.160 206 E HA -0.202 4.149 4.350 0.001 0.000 0.195 206 E C 2.026 178.705 176.600 0.131 0.000 0.991 206 E CA 1.754 58.234 56.400 0.134 0.000 0.810 206 E CB -0.134 29.655 29.700 0.149 0.000 0.742 206 E HN 0.452 nan 8.360 nan 0.000 0.466 207 T N 0.352 114.977 114.554 0.119 0.000 2.942 207 T HA -0.086 4.265 4.350 0.001 0.000 0.265 207 T C 1.809 176.566 174.700 0.094 0.000 1.062 207 T CA 1.163 63.321 62.100 0.097 0.000 1.139 207 T CB -0.001 68.919 68.868 0.087 0.000 0.883 207 T HN 0.009 nan 8.240 nan 0.000 0.468 208 R N 0.331 120.913 120.500 0.136 0.000 2.127 208 R HA 0.090 4.431 4.340 0.001 0.000 0.217 208 R C -0.308 175.993 176.300 0.002 0.000 1.074 208 R CA 0.764 56.919 56.100 0.092 0.000 0.991 208 R CB -0.324 30.073 30.300 0.162 0.000 0.895 208 R HN 0.368 nan 8.270 nan 0.000 0.450 209 Y N 0.208 120.522 120.300 0.022 0.000 2.504 209 Y HA 0.406 4.956 4.550 0.001 0.000 0.339 209 Y C 1.018 176.924 175.900 0.009 0.000 0.974 209 Y CA -0.378 57.727 58.100 0.008 0.000 1.232 209 Y CB 1.563 40.014 38.460 -0.014 0.000 1.108 209 Y HN 0.152 nan 8.280 nan 0.000 0.509 210 A N 1.797 124.652 122.820 0.057 0.000 1.902 210 A HA -0.169 4.152 4.320 0.001 0.000 0.217 210 A C 1.130 178.750 177.584 0.059 0.000 1.181 210 A CA 1.112 53.177 52.037 0.046 0.000 0.623 210 A CB -0.318 18.686 19.000 0.007 0.000 0.818 210 A HN 0.724 nan 8.150 nan 0.000 0.443 211 D N -0.113 120.323 120.400 0.061 0.000 2.450 211 D HA -0.004 4.636 4.640 0.001 0.000 0.247 211 D C 0.531 176.870 176.300 0.066 0.000 1.162 211 D CA 0.009 54.036 54.000 0.045 0.000 0.879 211 D CB 0.669 41.479 40.800 0.017 0.000 1.163 211 D HN 0.092 nan 8.370 nan 0.000 0.472 212 K N 3.958 124.385 120.400 0.045 0.000 2.026 212 K HA -0.160 4.161 4.320 0.001 0.000 0.208 212 K C 1.750 178.387 176.600 0.061 0.000 1.048 212 K CA 1.112 57.431 56.287 0.053 0.000 0.929 212 K CB -0.200 32.319 32.500 0.032 0.000 0.713 212 K HN 0.607 nan 8.250 nan 0.000 0.439 213 E N 0.787 121.008 120.200 0.034 0.000 2.118 213 E HA -0.119 4.231 4.350 0.001 0.000 0.195 213 E C 1.868 178.503 176.600 0.058 0.000 0.992 213 E CA 0.765 57.187 56.400 0.037 0.000 0.804 213 E CB -0.023 29.662 29.700 -0.025 0.000 0.741 213 E HN 0.355 nan 8.360 nan 0.000 0.458 214 N N -0.029 118.676 118.700 0.007 0.000 2.250 214 N HA -0.067 4.673 4.740 0.001 0.000 0.181 214 N C 1.804 177.259 175.510 -0.092 0.000 1.017 214 N CA 0.775 53.805 53.050 -0.034 0.000 0.866 214 N CB 0.065 38.557 38.487 0.009 0.000 0.985 214 N HN 0.058 nan 8.380 nan 0.000 0.429 215 A N 1.763 124.594 122.820 0.019 0.000 1.929 215 A HA -0.115 4.205 4.320 0.001 0.000 0.216 215 A C 2.197 179.810 177.584 0.048 0.000 1.176 215 A CA 0.874 52.919 52.037 0.013 0.000 0.628 215 A CB -0.380 18.693 19.000 0.121 0.000 0.816 215 A HN 0.191 nan 8.150 nan 0.000 0.444 216 R N -0.496 120.092 120.500 0.147 0.000 2.062 216 R HA -0.071 4.270 4.340 0.001 0.000 0.231 216 R C 2.302 178.722 176.300 0.201 0.000 1.136 216 R CA 1.618 57.889 56.100 0.285 0.000 0.948 216 R CB -0.821 29.641 30.300 0.271 0.000 0.845 216 R HN 0.401 nan 8.270 nan 0.000 0.430 217 G N 1.325 110.244 108.800 0.197 0.000 2.469 217 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 217 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 217 G C 1.493 176.276 174.900 -0.196 0.000 1.150 217 G CA 0.952 46.049 45.100 -0.005 0.000 0.763 217 G HN 0.262 nan 8.290 nan 0.000 0.561 218 L N -0.253 120.850 121.223 -0.200 0.000 2.093 218 L HA -0.073 4.268 4.340 0.001 0.000 0.208 218 L C 2.990 179.728 176.870 -0.220 0.000 1.085 218 L CA 0.625 55.313 54.840 -0.254 0.000 0.755 218 L CB -0.461 41.375 42.059 -0.372 0.000 0.904 218 L HN 0.255 nan 8.230 nan 0.000 0.435 219 C N -0.189 118.971 119.300 -0.234 0.000 2.435 219 C HA -0.098 4.363 4.460 0.001 0.000 0.279 219 C C 2.732 177.563 174.990 -0.264 0.000 1.321 219 C CA 0.357 59.148 59.018 -0.377 0.000 1.752 219 C CB -0.540 26.789 27.740 -0.684 0.000 1.959 219 C HN 0.406 nan 8.230 nan 0.000 0.500 220 I N 1.121 121.620 120.570 -0.119 0.000 2.163 220 I HA -0.183 3.987 4.170 0.001 0.000 0.240 220 I C 2.793 178.927 176.117 0.028 0.000 1.081 220 I CA 1.583 62.914 61.300 0.051 0.000 1.353 220 I CB -0.640 37.426 38.000 0.111 0.000 1.054 220 I HN 0.253 nan 8.210 nan 0.000 0.407 221 A N 0.389 123.166 122.820 -0.073 0.000 1.892 221 A HA -0.349 3.971 4.320 0.001 0.000 0.218 221 A C 2.185 179.698 177.584 -0.119 0.000 1.188 221 A CA 2.476 54.446 52.037 -0.112 0.000 0.631 221 A CB -1.231 17.670 19.000 -0.165 0.000 0.822 221 A HN 0.629 nan 8.150 nan 0.000 0.447 222 H N -2.478 116.444 119.070 -0.247 0.000 2.353 222 H HA -0.184 4.373 4.556 0.001 0.000 0.300 222 H C 1.708 176.873 175.328 -0.272 0.000 1.090 222 H CA 2.226 58.086 56.048 -0.314 0.000 1.327 222 H CB -0.308 29.241 29.762 -0.355 0.000 1.383 222 H HN 0.509 nan 8.280 nan 0.000 0.508 223 Y N -1.137 119.102 120.300 -0.102 0.000 2.457 223 Y HA -0.101 4.449 4.550 0.001 0.000 0.292 223 Y C 2.152 177.973 175.900 -0.132 0.000 1.125 223 Y CA 1.035 59.057 58.100 -0.130 0.000 1.254 223 Y CB -0.591 37.881 38.460 0.019 0.000 1.012 223 Y HN 0.330 nan 8.280 nan 0.000 0.555 224 Y N 1.180 121.431 120.300 -0.082 0.000 2.163 224 Y HA -0.250 4.301 4.550 0.001 0.000 0.288 224 Y C 1.986 177.789 175.900 -0.161 0.000 1.136 224 Y CA 1.655 59.687 58.100 -0.112 0.000 1.147 224 Y CB -0.404 37.985 38.460 -0.119 0.000 0.987 224 Y HN 0.027 nan 8.280 nan 0.000 0.509 225 N N 0.330 118.965 118.700 -0.108 0.000 2.513 225 N HA -0.146 4.594 4.740 0.001 0.000 0.187 225 N C 1.153 176.588 175.510 -0.125 0.000 1.056 225 N CA 1.318 54.233 53.050 -0.225 0.000 0.907 225 N CB -0.191 37.829 38.487 -0.778 0.000 0.954 225 N HN 0.464 nan 8.380 nan 0.000 0.445 226 L N -1.107 120.034 121.223 -0.137 0.000 2.731 226 L HA 0.442 4.783 4.340 0.001 0.000 0.240 226 L C -0.005 176.798 176.870 -0.112 0.000 1.120 226 L CA -0.227 54.570 54.840 -0.071 0.000 0.913 226 L CB 0.311 42.338 42.059 -0.054 0.000 1.213 226 L HN -0.065 nan 8.230 nan 0.000 0.515 227 A N -0.598 122.092 122.820 -0.217 0.000 0.909 227 A HA 0.250 4.571 4.320 0.001 0.000 0.189 227 A C -2.470 174.872 177.584 -0.403 0.000 0.906 227 A CA -0.691 51.172 52.037 -0.289 0.000 0.541 227 A CB -0.439 18.367 19.000 -0.325 0.000 0.393 227 A HN -0.106 nan 8.150 nan 0.000 0.323 228 P HA -0.185 nan 4.420 nan 0.000 0.218 228 P C 1.714 178.867 177.300 -0.245 0.000 1.146 228 P CA 2.442 65.197 63.100 -0.576 0.000 0.820 228 P CB 0.324 31.802 31.700 -0.371 0.000 0.778 229 A N -1.074 121.684 122.820 -0.103 0.000 2.016 229 A HA -0.096 4.225 4.320 0.001 0.000 0.217 229 A C 2.263 179.745 177.584 -0.170 0.000 1.162 229 A CA 0.837 52.858 52.037 -0.027 0.000 0.662 229 A CB -0.699 18.421 19.000 0.201 0.000 0.812 229 A HN 0.036 nan 8.150 nan 0.000 0.450 230 R N -0.514 119.728 120.500 -0.430 0.000 2.075 230 R HA -0.063 4.278 4.340 0.001 0.000 0.232 230 R C 2.461 178.748 176.300 -0.021 0.000 1.126 230 R CA 1.135 57.080 56.100 -0.259 0.000 0.963 230 R CB -0.332 29.817 30.300 -0.252 0.000 0.858 230 R HN 0.502 nan 8.270 nan 0.000 0.435 231 A N 0.448 123.267 122.820 -0.002 0.000 1.902 231 A HA -0.121 4.200 4.320 0.001 0.000 0.217 231 A C 2.228 179.847 177.584 0.059 0.000 1.181 231 A CA 1.420 53.527 52.037 0.116 0.000 0.623 231 A CB -0.502 18.581 19.000 0.140 0.000 0.818 231 A HN 0.149 nan 8.150 nan 0.000 0.443 232 V N -0.359 119.488 119.914 -0.110 0.000 2.626 232 V HA -0.184 3.936 4.120 0.001 0.000 0.252 232 V C 2.867 179.029 176.094 0.114 0.000 1.067 232 V CA 1.702 63.929 62.300 -0.122 0.000 1.081 232 V CB -1.048 30.607 31.823 -0.280 0.000 0.686 232 V HN 0.632 nan 8.190 nan 0.000 0.468 233 A N -0.597 122.327 122.820 0.173 0.000 1.855 233 A HA -0.174 4.146 4.320 0.001 0.000 0.213 233 A C 2.137 179.843 177.584 0.203 0.000 1.195 233 A CA 1.497 53.738 52.037 0.339 0.000 0.610 233 A CB -0.823 18.480 19.000 0.506 0.000 0.837 233 A HN 0.558 nan 8.150 nan 0.000 0.444 234 Y N 1.093 121.357 120.300 -0.058 0.000 2.102 234 Y HA -0.279 4.272 4.550 0.001 0.000 0.280 234 Y C 2.578 178.356 175.900 -0.203 0.000 1.178 234 Y CA 1.835 59.662 58.100 -0.455 0.000 1.146 234 Y CB -0.539 37.796 38.460 -0.209 0.000 0.968 234 Y HN 0.312 nan 8.280 nan 0.000 0.504 235 A N -0.205 122.648 122.820 0.055 0.000 1.877 235 A HA -0.231 4.090 4.320 0.001 0.000 0.216 235 A C 2.198 179.798 177.584 0.027 0.000 1.186 235 A CA 1.695 53.761 52.037 0.048 0.000 0.620 235 A CB -1.557 17.570 19.000 0.211 0.000 0.822 235 A HN 0.631 nan 8.150 nan 0.000 0.443 236 F N -0.045 119.906 119.950 0.002 0.000 2.186 236 F HA -0.141 4.387 4.527 0.001 0.000 0.299 236 F C 2.192 178.010 175.800 0.031 0.000 1.090 236 F CA 2.057 60.087 58.000 0.050 0.000 1.307 236 F CB -0.421 38.604 39.000 0.041 0.000 1.019 236 F HN 0.544 nan 8.300 nan 0.000 0.489 237 H N -1.128 117.901 119.070 -0.068 0.000 2.326 237 H HA -0.112 4.444 4.556 0.001 0.000 0.301 237 H C 2.532 177.571 175.328 -0.482 0.000 1.081 237 H CA 1.967 57.828 56.048 -0.313 0.000 1.334 237 H CB -0.623 28.489 29.762 -1.083 0.000 1.385 237 H HN 0.219 nan 8.280 nan 0.000 0.504 238 S N -0.597 114.669 115.700 -0.724 0.000 2.400 238 S HA -0.169 4.301 4.470 0.001 0.000 0.232 238 S C 2.281 176.636 174.600 -0.408 0.000 1.025 238 S CA 1.170 58.997 58.200 -0.621 0.000 0.993 238 S CB -0.704 62.152 63.200 -0.574 0.000 0.808 238 S HN 0.645 nan 8.310 nan 0.000 0.478 239 A N 0.445 123.059 122.820 -0.343 0.000 1.898 239 A HA 0.115 4.436 4.320 0.001 0.000 0.214 239 A C 2.326 179.735 177.584 -0.291 0.000 1.183 239 A CA 1.349 53.231 52.037 -0.259 0.000 0.622 239 A CB -0.856 17.996 19.000 -0.246 0.000 0.824 239 A HN 0.435 nan 8.150 nan 0.000 0.444 240 V N 1.328 121.005 119.914 -0.395 0.000 2.343 240 V HA -0.261 3.859 4.120 0.001 0.000 0.247 240 V C 2.475 178.360 176.094 -0.347 0.000 1.051 240 V CA 2.250 64.334 62.300 -0.360 0.000 1.036 240 V CB -0.844 30.823 31.823 -0.260 0.000 0.654 240 V HN 0.916 nan 8.190 nan 0.000 0.451 241 E N -0.349 119.594 120.200 -0.428 0.000 2.511 241 E HA -0.073 4.277 4.350 0.001 0.000 0.196 241 E C 0.616 177.078 176.600 -0.230 0.000 1.066 241 E CA 0.339 56.535 56.400 -0.340 0.000 0.871 241 E CB -0.297 29.135 29.700 -0.446 0.000 0.863 241 E HN 0.447 nan 8.360 nan 0.000 0.520 242 T N 2.557 116.985 114.554 -0.211 0.000 2.853 242 T HA -0.013 4.337 4.350 0.001 0.000 0.298 242 T C 0.911 175.553 174.700 -0.096 0.000 0.978 242 T CA -0.167 61.855 62.100 -0.129 0.000 1.152 242 T CB 1.250 70.059 68.868 -0.098 0.000 0.914 242 T HN 0.224 nan 8.240 nan 0.000 0.539 243 Q N 2.379 122.137 119.800 -0.070 0.000 2.119 243 Q HA -0.068 4.272 4.340 0.001 0.000 0.201 243 Q C 1.102 177.082 176.000 -0.033 0.000 0.972 243 Q CA 0.659 56.430 55.803 -0.052 0.000 0.847 243 Q CB -0.146 28.568 28.738 -0.041 0.000 0.903 243 Q HN 0.549 nan 8.270 nan 0.000 0.433 244 N N 2.186 120.871 118.700 -0.026 0.000 2.416 244 N HA -0.065 4.675 4.740 0.001 0.000 0.265 244 N C -0.204 175.311 175.510 0.009 0.000 1.195 244 N CA 0.193 53.234 53.050 -0.015 0.000 0.943 244 N CB 1.038 39.515 38.487 -0.016 0.000 1.115 244 N HN -0.046 nan 8.380 nan 0.000 0.481 245 D N 2.639 123.043 120.400 0.007 0.000 2.104 245 D HA -0.168 4.473 4.640 0.001 0.000 0.194 245 D C 0.821 177.138 176.300 0.029 0.000 0.994 245 D CA 1.338 55.365 54.000 0.046 0.000 0.830 245 D CB 0.172 40.923 40.800 -0.080 0.000 0.959 245 D HN 0.598 nan 8.370 nan 0.000 0.452 246 D N -0.416 119.957 120.400 -0.046 0.000 2.149 246 D HA -0.125 4.516 4.640 0.001 0.000 0.198 246 D C 2.143 178.448 176.300 0.007 0.000 0.990 246 D CA 0.726 54.697 54.000 -0.048 0.000 0.839 246 D CB -0.191 40.575 40.800 -0.055 0.000 0.948 246 D HN 0.293 nan 8.370 nan 0.000 0.460 247 M N 0.388 119.996 119.600 0.013 0.000 2.123 247 M HA -0.072 4.408 4.480 0.001 0.000 0.263 247 M C 2.338 178.654 176.300 0.027 0.000 1.069 247 M CA 1.250 56.558 55.300 0.012 0.000 1.133 247 M CB -0.085 32.514 32.600 -0.002 0.000 1.356 247 M HN -0.036 nan 8.290 nan 0.000 0.415 248 A N -0.493 122.364 122.820 0.062 0.000 1.902 248 A HA -0.184 4.136 4.320 0.001 0.000 0.217 248 A C 1.816 179.464 177.584 0.106 0.000 1.181 248 A CA 1.525 53.602 52.037 0.067 0.000 0.623 248 A CB -1.024 18.017 19.000 0.068 0.000 0.818 248 A HN 0.464 nan 8.150 nan 0.000 0.443 249 Y N -0.177 120.087 120.300 -0.060 0.000 2.242 249 Y HA -0.114 4.436 4.550 0.001 0.000 0.291 249 Y C 2.436 178.095 175.900 -0.401 0.000 1.137 249 Y CA 1.287 59.188 58.100 -0.332 0.000 1.181 249 Y CB -0.352 37.903 38.460 -0.342 0.000 0.989 249 Y HN 0.499 nan 8.280 nan 0.000 0.527 250 E N 0.136 120.309 120.200 -0.044 0.000 2.007 250 E HA -0.279 4.071 4.350 0.001 0.000 0.194 250 E C 2.069 178.646 176.600 -0.039 0.000 0.999 250 E CA 1.594 57.962 56.400 -0.053 0.000 0.811 250 E CB -0.084 29.606 29.700 -0.017 0.000 0.762 250 E HN 0.536 nan 8.360 nan 0.000 0.450 251 Q N -0.026 119.767 119.800 -0.012 0.000 2.062 251 Q HA -0.246 4.094 4.340 0.001 0.000 0.209 251 Q C 2.229 178.263 176.000 0.056 0.000 0.996 251 Q CA 1.792 57.610 55.803 0.024 0.000 0.859 251 Q CB -0.329 28.410 28.738 0.002 0.000 0.920 251 Q HN 0.352 nan 8.270 nan 0.000 0.415 252 A N 0.984 123.791 122.820 -0.023 0.000 1.908 252 A HA -0.188 4.133 4.320 0.001 0.000 0.218 252 A C 2.300 180.080 177.584 0.327 0.000 1.181 252 A CA 1.805 53.884 52.037 0.070 0.000 0.627 252 A CB -0.873 17.984 19.000 -0.239 0.000 0.818 252 A HN 0.445 nan 8.150 nan 0.000 0.445 253 A N -0.365 122.519 122.820 0.106 0.000 1.877 253 A HA -0.157 4.163 4.320 0.001 0.000 0.216 253 A C 2.243 179.907 177.584 0.134 0.000 1.186 253 A CA 1.802 54.000 52.037 0.269 0.000 0.620 253 A CB -0.530 18.511 19.000 0.068 0.000 0.822 253 A HN 0.581 nan 8.150 nan 0.000 0.443 254 R N -0.186 120.364 120.500 0.084 0.000 2.088 254 R HA -0.123 4.218 4.340 0.001 0.000 0.232 254 R C 2.019 178.368 176.300 0.082 0.000 1.136 254 R CA 2.070 58.198 56.100 0.046 0.000 0.926 254 R CB -0.509 29.824 30.300 0.056 0.000 0.837 254 R HN 0.517 nan 8.270 nan 0.000 0.429 255 I N 0.463 121.193 120.570 0.267 0.000 2.248 255 I HA -0.311 3.860 4.170 0.001 0.000 0.248 255 I C 2.135 178.565 176.117 0.522 0.000 1.107 255 I CA 1.736 63.342 61.300 0.511 0.000 1.373 255 I CB -0.438 37.964 38.000 0.670 0.000 1.055 255 I HN 0.381 nan 8.210 nan 0.000 0.418 256 T N 0.379 115.198 114.554 0.441 0.000 2.668 256 T HA -0.101 4.249 4.350 0.001 0.000 0.262 256 T C 1.949 176.516 174.700 -0.221 0.000 1.045 256 T CA 1.528 63.773 62.100 0.242 0.000 1.152 256 T CB -0.811 68.166 68.868 0.182 0.000 0.864 256 T HN 0.556 nan 8.240 nan 0.000 0.419 257 G N 1.027 109.657 108.800 -0.283 0.000 2.485 257 G HA2 -0.142 3.818 3.960 0.001 0.000 0.221 257 G HA3 -0.142 3.818 3.960 0.001 0.000 0.221 257 G C 1.351 176.117 174.900 -0.224 0.000 1.115 257 G CA 0.631 45.507 45.100 -0.375 0.000 0.751 257 G HN 0.463 nan 8.290 nan 0.000 0.567 258 L N -1.605 119.426 121.223 -0.321 0.000 2.513 258 L HA 0.356 4.696 4.340 0.001 0.000 0.222 258 L C 0.955 177.436 176.870 -0.650 0.000 1.096 258 L CA 0.110 54.588 54.840 -0.604 0.000 0.857 258 L CB 0.307 41.711 42.059 -1.091 0.000 1.026 258 L HN 0.133 nan 8.230 nan 0.000 0.469 259 F N -2.597 117.422 119.950 0.115 0.000 2.825 259 F HA 0.143 4.670 4.527 0.001 0.000 0.322 259 F C 1.914 177.632 175.800 -0.137 0.000 1.127 259 F CA -0.734 57.345 58.000 0.131 0.000 1.164 259 F CB -0.692 38.480 39.000 0.287 0.000 1.101 259 F HN 0.078 nan 8.300 nan 0.000 0.529 260 H N -1.553 117.223 119.070 -0.490 0.000 2.389 260 H HA -0.044 4.513 4.556 0.001 0.000 0.299 260 H C 1.041 176.097 175.328 -0.454 0.000 1.081 260 H CA 1.905 57.332 56.048 -1.035 0.000 1.345 260 H CB 0.031 29.211 29.762 -0.970 0.000 1.393 260 H HN 0.041 nan 8.280 nan 0.000 0.520 261 D N 0.967 120.907 120.400 -0.766 0.000 2.154 261 D HA -0.040 4.600 4.640 0.001 0.000 0.211 261 D C 2.447 178.619 176.300 -0.212 0.000 0.977 261 D CA 0.744 54.434 54.000 -0.517 0.000 0.869 261 D CB -0.264 40.181 40.800 -0.591 0.000 1.022 261 D HN 0.302 nan 8.370 nan 0.000 0.461 262 L N 0.041 121.199 121.223 -0.108 0.000 2.064 262 L HA -0.213 4.127 4.340 0.001 0.000 0.216 262 L C 0.655 177.381 176.870 -0.240 0.000 1.077 262 L CA 1.563 56.360 54.840 -0.072 0.000 0.766 262 L CB -0.388 41.780 42.059 0.181 0.000 0.890 262 L HN 0.163 nan 8.230 nan 0.000 0.435 263 H N -1.768 117.386 119.070 0.139 0.000 2.535 263 H HA 0.105 4.662 4.556 0.001 0.000 0.232 263 H C 0.826 176.292 175.328 0.231 0.000 1.405 263 H CA -0.397 55.756 56.048 0.175 0.000 1.224 263 H CB 0.154 30.017 29.762 0.169 0.000 1.763 263 H HN 0.156 nan 8.280 nan 0.000 0.529 264 K N -0.284 120.192 120.400 0.126 0.000 2.360 264 K HA -0.101 4.219 4.320 0.001 0.000 0.201 264 K C 0.075 176.595 176.600 -0.135 0.000 1.046 264 K CA 1.357 57.662 56.287 0.031 0.000 0.940 264 K CB -0.061 32.303 32.500 -0.226 0.000 0.748 264 K HN 0.182 nan 8.250 nan 0.000 0.465 265 F N 0.929 120.920 119.950 0.068 0.000 2.660 265 F HA 0.371 4.898 4.527 0.001 0.000 0.302 265 F C 2.042 177.678 175.800 -0.274 0.000 1.103 265 F CA -0.518 57.284 58.000 -0.329 0.000 1.340 265 F CB 0.249 39.066 39.000 -0.305 0.000 1.048 265 F HN 0.069 nan 8.300 nan 0.000 0.551 266 A N 1.370 124.287 122.820 0.162 0.000 1.948 266 A HA -0.215 4.106 4.320 0.001 0.000 0.220 266 A C 2.079 179.742 177.584 0.132 0.000 1.177 266 A CA 1.738 53.903 52.037 0.212 0.000 0.636 266 A CB -1.261 17.854 19.000 0.192 0.000 0.815 266 A HN 0.734 nan 8.150 nan 0.000 0.449 267 W N -0.536 120.782 121.300 0.031 0.000 2.468 267 W HA -0.031 4.629 4.660 0.001 0.000 0.262 267 W C 1.151 177.737 176.519 0.112 0.000 1.241 267 W CA 1.046 58.388 57.345 -0.004 0.000 1.232 267 W CB -0.993 28.402 29.460 -0.108 0.000 1.124 267 W HN 0.127 nan 8.180 nan 0.000 0.597 268 V N 1.644 121.363 119.914 -0.326 0.000 2.453 268 V HA -0.273 3.847 4.120 0.001 0.000 0.247 268 V C 2.060 178.028 176.094 -0.209 0.000 1.048 268 V CA 2.344 64.415 62.300 -0.381 0.000 1.049 268 V CB -0.922 30.477 31.823 -0.707 0.000 0.672 268 V HN 0.175 nan 8.190 nan 0.000 0.457 269 H N -2.542 116.545 119.070 0.029 0.000 2.512 269 H HA -0.039 4.518 4.556 0.001 0.000 0.279 269 H C 1.885 177.279 175.328 0.110 0.000 0.999 269 H CA 1.082 57.151 56.048 0.035 0.000 1.283 269 H CB -0.126 29.658 29.762 0.038 0.000 1.421 269 H HN 0.495 nan 8.280 nan 0.000 0.554 270 Y N 1.276 121.723 120.300 0.244 0.000 2.403 270 Y HA -0.188 4.362 4.550 0.001 0.000 0.291 270 Y C 2.388 178.420 175.900 0.219 0.000 1.143 270 Y CA 0.611 58.932 58.100 0.368 0.000 1.257 270 Y CB -0.219 38.437 38.460 0.327 0.000 0.984 270 Y HN 0.237 nan 8.280 nan 0.000 0.550 271 A N -0.850 122.109 122.820 0.231 0.000 2.042 271 A HA -0.313 4.007 4.320 0.001 0.000 0.222 271 A C 2.398 179.893 177.584 -0.149 0.000 1.167 271 A CA 1.713 53.806 52.037 0.094 0.000 0.649 271 A CB -1.815 17.225 19.000 0.065 0.000 0.809 271 A HN 0.696 nan 8.150 nan 0.000 0.457 272 C N -1.863 117.189 119.300 -0.413 0.000 2.403 272 C HA -0.124 4.336 4.460 0.001 0.000 0.279 272 C C 1.903 176.342 174.990 -0.919 0.000 1.269 272 C CA 1.048 59.576 59.018 -0.817 0.000 1.774 272 C CB -1.208 25.646 27.740 -1.478 0.000 1.993 272 C HN 0.799 nan 8.230 nan 0.000 0.496 273 W N -0.264 120.788 121.300 -0.413 0.000 2.870 273 W HA 0.444 5.104 4.660 0.001 0.000 0.358 273 W C 0.939 177.303 176.519 -0.258 0.000 1.043 273 W CA 0.699 57.736 57.345 -0.513 0.000 1.692 273 W CB -0.662 28.123 29.460 -1.125 0.000 1.100 273 W HN 0.544 nan 8.180 nan 0.000 0.557 274 G N 0.218 109.061 108.800 0.071 0.000 2.278 274 G HA2 0.022 3.983 3.960 0.001 0.000 0.265 274 G HA3 0.022 3.983 3.960 0.001 0.000 0.265 274 G C -1.727 173.442 174.900 0.447 0.000 1.329 274 G CA -0.907 44.346 45.100 0.256 0.000 1.017 274 G HN -0.231 nan 8.290 nan 0.000 0.472 275 V N 2.522 122.679 119.914 0.405 0.000 2.277 275 V HA 0.313 4.434 4.120 0.001 0.000 0.269 275 V C 1.803 177.983 176.094 0.143 0.000 1.036 275 V CA -0.078 62.393 62.300 0.284 0.000 0.821 275 V CB 0.899 32.804 31.823 0.137 0.000 1.052 275 V HN 0.772 nan 8.190 nan 0.000 0.462 276 M N 2.712 122.273 119.600 -0.065 0.000 2.128 276 M HA -0.251 4.230 4.480 0.001 0.000 0.253 276 M C 2.259 178.388 176.300 -0.284 0.000 1.079 276 M CA 2.097 57.022 55.300 -0.626 0.000 1.082 276 M CB -0.247 32.020 32.600 -0.555 0.000 1.335 276 M HN 0.650 nan 8.290 nan 0.000 0.401 277 R N -0.099 120.292 120.500 -0.182 0.000 2.090 277 R HA -0.141 4.199 4.340 0.001 0.000 0.228 277 R C 1.417 177.691 176.300 -0.044 0.000 1.110 277 R CA 1.627 57.643 56.100 -0.140 0.000 0.973 277 R CB -0.139 30.049 30.300 -0.186 0.000 0.869 277 R HN 0.394 nan 8.270 nan 0.000 0.440 278 D N 0.741 121.135 120.400 -0.010 0.000 2.103 278 D HA -0.122 4.518 4.640 0.001 0.000 0.199 278 D C 1.339 177.673 176.300 0.056 0.000 0.978 278 D CA 1.186 55.205 54.000 0.031 0.000 0.829 278 D CB -0.382 40.451 40.800 0.054 0.000 0.981 278 D HN 0.180 nan 8.370 nan 0.000 0.464 279 D N 0.150 120.599 120.400 0.081 0.000 2.263 279 D HA -0.059 4.581 4.640 0.001 0.000 0.208 279 D C 2.088 178.451 176.300 0.104 0.000 0.971 279 D CA 0.275 54.336 54.000 0.101 0.000 0.867 279 D CB -0.077 40.852 40.800 0.215 0.000 0.929 279 D HN 0.299 nan 8.370 nan 0.000 0.492 280 I N -0.173 120.494 120.570 0.162 0.000 2.333 280 I HA -0.148 4.022 4.170 0.001 0.000 0.246 280 I C 2.146 178.438 176.117 0.292 0.000 1.106 280 I CA 0.440 61.957 61.300 0.362 0.000 1.411 280 I CB 0.009 38.159 38.000 0.250 0.000 1.082 280 I HN -0.025 nan 8.210 nan 0.000 0.420 281 L N -0.110 121.199 121.223 0.144 0.000 2.083 281 L HA -0.199 4.142 4.340 0.001 0.000 0.209 281 L C 2.584 179.504 176.870 0.084 0.000 1.083 281 L CA 1.159 56.065 54.840 0.110 0.000 0.752 281 L CB -0.425 41.671 42.059 0.061 0.000 0.899 281 L HN 0.189 nan 8.230 nan 0.000 0.433 282 S N -0.655 115.070 115.700 0.042 0.000 2.317 282 S HA -0.143 4.328 4.470 0.001 0.000 0.212 282 S C 1.968 176.517 174.600 -0.085 0.000 1.030 282 S CA 0.880 59.076 58.200 -0.006 0.000 0.970 282 S CB -0.194 63.002 63.200 -0.006 0.000 0.928 282 S HN 0.240 nan 8.310 nan 0.000 0.451 283 R N 1.312 121.673 120.500 -0.231 0.000 2.096 283 R HA -0.058 4.283 4.340 0.001 0.000 0.240 283 R C -0.044 175.867 176.300 -0.649 0.000 1.139 283 R CA 1.467 57.246 56.100 -0.534 0.000 0.952 283 R CB -0.728 29.017 30.300 -0.925 0.000 0.854 283 R HN 0.341 nan 8.270 nan 0.000 0.436 284 F N 1.312 121.266 119.950 0.007 0.000 2.626 284 F HA 0.262 4.790 4.527 0.001 0.000 0.353 284 F C 0.878 176.809 175.800 0.219 0.000 1.230 284 F CA -0.249 57.782 58.000 0.052 0.000 1.298 284 F CB 0.658 39.620 39.000 -0.064 0.000 1.670 284 F HN 0.043 nan 8.300 nan 0.000 0.633 285 Q N -0.213 119.749 119.800 0.269 0.000 2.281 285 Q HA 0.064 4.404 4.340 0.001 0.000 0.215 285 Q C 1.076 177.199 176.000 0.205 0.000 0.867 285 Q CA -0.046 55.880 55.803 0.205 0.000 0.940 285 Q CB 0.542 29.341 28.738 0.102 0.000 1.111 285 Q HN 0.495 nan 8.270 nan 0.000 0.513 286 S N 1.146 117.011 115.700 0.274 0.000 2.536 286 S HA -0.100 4.370 4.470 0.001 0.000 0.290 286 S C 1.059 175.708 174.600 0.083 0.000 1.302 286 S CA 0.492 58.754 58.200 0.104 0.000 1.037 286 S CB 0.485 63.618 63.200 -0.112 0.000 0.804 286 S HN 0.065 nan 8.310 nan 0.000 0.506 287 K N 1.712 122.124 120.400 0.020 0.000 2.373 287 K HA 0.155 4.475 4.320 0.001 0.000 0.200 287 K C -0.092 176.503 176.600 -0.010 0.000 1.054 287 K CA 0.128 56.427 56.287 0.019 0.000 1.065 287 K CB 0.150 32.658 32.500 0.014 0.000 0.886 287 K HN 0.733 nan 8.250 nan 0.000 0.546 288 E N 1.223 121.395 120.200 -0.046 0.000 2.480 288 E HA 0.031 4.381 4.350 0.001 0.000 0.258 288 E C 1.053 177.627 176.600 -0.044 0.000 0.984 288 E CA 0.127 56.489 56.400 -0.062 0.000 0.930 288 E CB 0.621 30.255 29.700 -0.111 0.000 0.936 288 E HN 0.052 nan 8.360 nan 0.000 0.466 289 A N 5.321 128.119 122.820 -0.036 0.000 1.873 289 A HA -0.389 3.931 4.320 0.001 0.000 0.219 289 A C 1.843 179.407 177.584 -0.034 0.000 1.269 289 A CA 2.580 54.596 52.037 -0.035 0.000 0.671 289 A CB -1.235 17.741 19.000 -0.040 0.000 0.842 289 A HN 0.956 nan 8.150 nan 0.000 0.460 290 N N -1.268 117.413 118.700 -0.032 0.000 2.651 290 N HA -0.115 4.626 4.740 0.001 0.000 0.193 290 N C 1.086 176.628 175.510 0.053 0.000 1.149 290 N CA 1.240 54.289 53.050 -0.001 0.000 0.933 290 N CB -0.107 38.377 38.487 -0.005 0.000 0.974 290 N HN 0.617 nan 8.380 nan 0.000 0.448 291 K N -0.631 119.790 120.400 0.034 0.000 2.491 291 K HA 0.148 4.469 4.320 0.001 0.000 0.211 291 K C 1.376 178.138 176.600 0.270 0.000 1.210 291 K CA -0.137 56.224 56.287 0.122 0.000 1.003 291 K CB 0.658 33.013 32.500 -0.242 0.000 1.009 291 K HN -0.056 nan 8.250 nan 0.000 0.577 292 V N 2.628 122.627 119.914 0.142 0.000 2.324 292 V HA -0.288 3.832 4.120 0.001 0.000 0.250 292 V C 1.364 177.578 176.094 0.201 0.000 1.060 292 V CA 1.859 64.248 62.300 0.147 0.000 1.042 292 V CB -0.269 31.588 31.823 0.057 0.000 0.650 292 V HN 0.385 nan 8.190 nan 0.000 0.450 293 N N -1.412 117.403 118.700 0.192 0.000 2.325 293 N HA 0.009 4.749 4.740 0.001 0.000 0.182 293 N C 1.518 177.293 175.510 0.443 0.000 1.088 293 N CA 0.385 53.582 53.050 0.244 0.000 0.879 293 N CB -0.103 38.424 38.487 0.067 0.000 0.983 293 N HN 0.503 nan 8.380 nan 0.000 0.471 294 F N 3.116 123.306 119.950 0.401 0.000 2.147 294 F HA -0.212 4.315 4.527 0.001 0.000 0.301 294 F C 2.500 178.386 175.800 0.144 0.000 1.084 294 F CA 1.499 59.680 58.000 0.303 0.000 1.268 294 F CB 0.001 39.166 39.000 0.276 0.000 1.009 294 F HN -0.072 nan 8.300 nan 0.000 0.486 295 R N 0.324 120.954 120.500 0.216 0.000 2.096 295 R HA -0.199 4.141 4.340 0.001 0.000 0.240 295 R C 1.847 178.123 176.300 -0.041 0.000 1.139 295 R CA 2.277 58.426 56.100 0.081 0.000 0.952 295 R CB -0.546 29.901 30.300 0.245 0.000 0.854 295 R HN 0.294 nan 8.270 nan 0.000 0.436 296 D N -0.219 120.211 120.400 0.049 0.000 2.194 296 D HA -0.038 4.603 4.640 0.001 0.000 0.204 296 D C 1.684 178.001 176.300 0.027 0.000 0.964 296 D CA 1.131 55.158 54.000 0.046 0.000 0.846 296 D CB -0.090 40.765 40.800 0.090 0.000 0.962 296 D HN 0.391 nan 8.370 nan 0.000 0.490 297 A N 0.721 123.560 122.820 0.031 0.000 1.877 297 A HA -0.191 4.130 4.320 0.001 0.000 0.216 297 A C 2.497 180.077 177.584 -0.007 0.000 1.186 297 A CA 1.452 53.524 52.037 0.059 0.000 0.620 297 A CB -1.150 17.840 19.000 -0.016 0.000 0.822 297 A HN 0.400 nan 8.150 nan 0.000 0.443 298 C N -0.347 118.712 119.300 -0.403 0.000 2.413 298 C HA -0.099 4.362 4.460 0.001 0.000 0.277 298 C C 2.625 177.645 174.990 0.051 0.000 1.228 298 C CA 1.296 60.101 59.018 -0.355 0.000 1.731 298 C CB -1.602 25.653 27.740 -0.807 0.000 2.042 298 C HN 0.595 nan 8.230 nan 0.000 0.468 299 L N 0.546 121.771 121.223 0.003 0.000 2.042 299 L HA -0.205 4.136 4.340 0.001 0.000 0.210 299 L C 2.840 179.746 176.870 0.061 0.000 1.076 299 L CA 2.037 56.911 54.840 0.056 0.000 0.749 299 L CB -0.784 41.283 42.059 0.013 0.000 0.893 299 L HN 0.517 nan 8.230 nan 0.000 0.432 300 M N 0.035 119.647 119.600 0.021 0.000 2.059 300 M HA -0.245 4.236 4.480 0.001 0.000 0.259 300 M C 2.204 178.441 176.300 -0.105 0.000 1.072 300 M CA 2.100 57.361 55.300 -0.065 0.000 1.117 300 M CB -0.728 31.802 32.600 -0.118 0.000 1.320 300 M HN 0.092 nan 8.290 nan 0.000 0.408 301 F N -1.641 118.173 119.950 -0.227 0.000 2.583 301 F HA -0.170 4.358 4.527 0.001 0.000 0.297 301 F C 1.206 176.773 175.800 -0.388 0.000 1.131 301 F CA 0.944 58.704 58.000 -0.399 0.000 1.467 301 F CB -0.581 37.956 39.000 -0.772 0.000 1.097 301 F HN 0.290 nan 8.300 nan 0.000 0.586 302 W N -0.200 121.127 121.300 0.046 0.000 3.008 302 W HA 0.237 4.897 4.660 0.001 0.000 0.355 302 W C 0.511 177.010 176.519 -0.032 0.000 1.095 302 W CA -0.373 56.980 57.345 0.013 0.000 1.738 302 W CB 0.000 29.415 29.460 -0.076 0.000 1.091 302 W HN -0.253 nan 8.180 nan 0.000 0.574 303 K N 0.288 120.744 120.400 0.093 0.000 3.071 303 K HA -0.243 4.078 4.320 0.001 0.000 0.265 303 K C 0.426 177.009 176.600 -0.028 0.000 1.060 303 K CA 0.560 56.852 56.287 0.009 0.000 0.767 303 K CB -1.785 30.717 32.500 0.003 0.000 1.241 303 K HN 0.333 nan 8.250 nan 0.000 0.486 304 L N -0.645 120.564 121.223 -0.024 0.000 2.575 304 L HA 0.172 4.512 4.340 0.001 0.000 0.228 304 L C 1.468 178.284 176.870 -0.091 0.000 1.075 304 L CA 0.379 55.147 54.840 -0.121 0.000 0.867 304 L CB -0.021 41.960 42.059 -0.130 0.000 1.097 304 L HN 0.420 nan 8.230 nan 0.000 0.485 305 A N 0.000 122.792 122.820 -0.047 0.000 2.254 305 A HA 0.000 4.321 4.320 0.001 0.000 0.244 305 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 305 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486