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 2h2z_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTFQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.210 58.200 0.017 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 G N 0.533 109.380 108.800 0.078 0.000 2.663 2 G HA2 0.246 4.206 3.960 0.000 0.000 0.686 2 G HA3 0.246 4.206 3.960 0.000 0.000 0.686 2 G C -1.359 173.657 174.900 0.194 0.000 1.288 2 G CA -0.138 45.024 45.100 0.104 0.000 0.836 2 G HN 1.544 nan 8.290 nan 0.000 0.584 3 F N 1.313 121.256 119.950 -0.012 0.000 2.722 3 F HA 0.693 5.220 4.527 0.000 0.000 0.336 3 F C -0.214 175.604 175.800 0.029 0.000 1.216 3 F CA -0.848 57.126 58.000 -0.042 0.000 1.065 3 F CB 1.360 40.291 39.000 -0.116 0.000 1.325 3 F HN 0.654 nan 8.300 nan 0.000 0.524 4 R N 3.264 123.583 120.500 -0.302 0.000 2.854 4 R HA 0.392 4.732 4.340 0.000 0.000 0.271 4 R C -1.024 175.254 176.300 -0.038 0.000 0.994 4 R CA -1.297 54.752 56.100 -0.085 0.000 0.945 4 R CB 2.362 32.626 30.300 -0.059 0.000 1.194 4 R HN 0.596 nan 8.270 nan 0.000 0.476 5 K N 1.826 122.280 120.400 0.091 0.000 2.315 5 K HA 0.173 4.493 4.320 0.000 0.000 0.291 5 K C -0.240 176.302 176.600 -0.097 0.000 1.074 5 K CA 0.230 56.504 56.287 -0.022 0.000 0.936 5 K CB 0.431 32.842 32.500 -0.149 0.000 1.049 5 K HN 0.361 nan 8.250 nan 0.000 0.471 6 M N 3.677 123.196 119.600 -0.136 0.000 2.205 6 M HA 0.372 4.852 4.480 0.000 0.000 0.344 6 M C -0.820 175.326 176.300 -0.258 0.000 1.085 6 M CA -0.426 54.766 55.300 -0.179 0.000 1.001 6 M CB 1.381 33.859 32.600 -0.203 0.000 1.626 6 M HN 0.671 nan 8.290 nan 0.000 0.442 7 A N 3.906 126.604 122.820 -0.205 0.000 2.264 7 A HA 0.710 5.030 4.320 0.000 0.000 0.304 7 A C -0.951 176.498 177.584 -0.224 0.000 1.100 7 A CA -0.505 51.399 52.037 -0.222 0.000 0.839 7 A CB 0.442 19.376 19.000 -0.110 0.000 1.121 7 A HN 0.769 nan 8.150 nan 0.000 0.496 8 F N 0.293 120.205 119.950 -0.063 0.000 2.382 8 F HA 0.397 4.924 4.527 0.000 0.000 0.331 8 F C -1.720 174.163 175.800 0.138 0.000 1.121 8 F CA -1.546 56.483 58.000 0.047 0.000 1.183 8 F CB 0.270 39.323 39.000 0.088 0.000 1.207 8 F HN 0.285 nan 8.300 nan 0.000 0.555 9 P HA 0.016 nan 4.420 nan 0.000 0.264 9 P C 0.109 177.577 177.300 0.280 0.000 1.193 9 P CA 0.277 63.514 63.100 0.228 0.000 0.763 9 P CB 0.591 32.394 31.700 0.171 0.000 0.810 10 S N 1.391 117.228 115.700 0.229 0.000 2.593 10 S HA 0.035 4.505 4.470 0.000 0.000 0.217 10 S C 2.073 176.692 174.600 0.032 0.000 0.966 10 S CA 0.415 58.727 58.200 0.188 0.000 0.914 10 S CB -0.818 62.517 63.200 0.225 0.000 0.776 10 S HN 0.478 nan 8.310 nan 0.000 0.523 11 G N 2.644 111.471 108.800 0.046 0.000 2.513 11 G HA2 -0.260 3.701 3.960 0.000 0.000 0.219 11 G HA3 -0.260 3.701 3.960 0.000 0.000 0.219 11 G C 1.473 176.358 174.900 -0.024 0.000 1.160 11 G CA 0.960 46.070 45.100 0.017 0.000 0.767 11 G HN 0.580 nan 8.290 nan 0.000 0.571 12 K N -0.334 120.035 120.400 -0.053 0.000 2.209 12 K HA 0.028 4.348 4.320 0.000 0.000 0.204 12 K C 2.451 178.988 176.600 -0.105 0.000 1.048 12 K CA 0.850 57.092 56.287 -0.076 0.000 0.940 12 K CB -0.019 32.427 32.500 -0.089 0.000 0.729 12 K HN 0.291 nan 8.250 nan 0.000 0.451 13 V N 1.037 120.829 119.914 -0.203 0.000 2.599 13 V HA -0.121 3.999 4.120 0.000 0.000 0.245 13 V C 1.742 177.801 176.094 -0.058 0.000 1.046 13 V CA 1.258 63.447 62.300 -0.185 0.000 1.065 13 V CB -0.216 31.272 31.823 -0.559 0.000 0.703 13 V HN 0.262 nan 8.190 nan 0.000 0.464 14 E N 1.018 121.194 120.200 -0.040 0.000 2.097 14 E HA -0.211 4.139 4.350 0.000 0.000 0.196 14 E C 2.175 178.792 176.600 0.027 0.000 1.000 14 E CA 1.439 57.847 56.400 0.014 0.000 0.804 14 E CB -0.454 29.264 29.700 0.029 0.000 0.740 14 E HN 0.627 nan 8.360 nan 0.000 0.454 15 G N -0.235 108.571 108.800 0.011 0.000 2.708 15 G HA2 -0.181 3.779 3.960 0.000 0.000 0.210 15 G HA3 -0.181 3.779 3.960 0.000 0.000 0.210 15 G C 1.139 176.051 174.900 0.019 0.000 1.141 15 G CA 0.437 45.546 45.100 0.014 0.000 0.788 15 G HN 0.285 nan 8.290 nan 0.000 0.531 16 C N 0.383 119.700 119.300 0.029 0.000 3.038 16 C HA 0.436 4.896 4.460 0.000 0.000 0.279 16 C C 0.591 175.648 174.990 0.111 0.000 1.276 16 C CA -0.807 58.239 59.018 0.046 0.000 1.697 16 C CB -0.617 27.111 27.740 -0.020 0.000 2.032 16 C HN 0.249 nan 8.230 nan 0.000 0.636 17 M N 2.370 122.023 119.600 0.090 0.000 2.185 17 M HA 0.459 4.939 4.480 0.000 0.000 0.357 17 M C -0.031 176.323 176.300 0.090 0.000 1.260 17 M CA 0.300 55.641 55.300 0.070 0.000 1.124 17 M CB 0.455 33.083 32.600 0.046 0.000 1.600 17 M HN 0.208 nan 8.290 nan 0.000 0.467 18 V N 1.286 121.228 119.914 0.046 0.000 3.156 18 V HA 0.684 4.804 4.120 0.000 0.000 0.311 18 V C -0.961 175.114 176.094 -0.033 0.000 1.208 18 V CA -1.035 61.264 62.300 -0.002 0.000 1.063 18 V CB 2.088 33.862 31.823 -0.081 0.000 1.098 18 V HN 0.864 nan 8.190 nan 0.000 0.452 19 Q N 0.337 120.107 119.800 -0.050 0.000 2.312 19 Q HA 0.762 5.102 4.340 0.000 0.000 0.263 19 Q C -1.826 174.139 176.000 -0.058 0.000 0.995 19 Q CA -0.650 55.129 55.803 -0.040 0.000 0.853 19 Q CB 2.168 30.896 28.738 -0.018 0.000 1.300 19 Q HN 0.792 nan 8.270 nan 0.000 0.448 20 V N 3.108 122.994 119.914 -0.046 0.000 2.531 20 V HA 0.498 4.619 4.120 0.000 0.000 0.301 20 V C -0.674 175.421 176.094 0.002 0.000 1.034 20 V CA -0.581 61.702 62.300 -0.029 0.000 0.865 20 V CB 2.042 33.839 31.823 -0.043 0.000 0.995 20 V HN 0.874 nan 8.190 nan 0.000 0.424 21 T N 3.233 117.798 114.554 0.019 0.000 2.841 21 T HA 0.484 4.834 4.350 0.000 0.000 0.283 21 T C -0.961 173.732 174.700 -0.011 0.000 1.000 21 T CA -0.392 61.712 62.100 0.005 0.000 0.977 21 T CB 1.518 70.381 68.868 -0.009 0.000 0.979 21 T HN 0.765 nan 8.240 nan 0.000 0.446 22 C N 3.408 122.677 119.300 -0.051 0.000 2.432 22 C HA 0.755 5.215 4.460 0.000 0.000 0.334 22 C C 1.191 176.106 174.990 -0.125 0.000 1.155 22 C CA 0.910 59.825 59.018 -0.172 0.000 1.335 22 C CB -0.756 26.844 27.740 -0.234 0.000 1.964 22 C HN 1.302 nan 8.230 nan 0.000 0.444 23 G N 5.181 113.900 108.800 -0.134 0.000 2.583 23 G HA2 -0.287 3.673 3.960 0.000 0.000 0.292 23 G HA3 -0.287 3.673 3.960 0.000 0.000 0.292 23 G C 0.845 175.714 174.900 -0.052 0.000 1.203 23 G CA 1.138 46.184 45.100 -0.090 0.000 0.987 23 G HN 1.768 nan 8.290 nan 0.000 0.554 24 T N -2.056 112.478 114.554 -0.033 0.000 3.122 24 T HA 0.487 4.838 4.350 0.000 0.000 0.250 24 T C 0.751 175.451 174.700 0.000 0.000 1.067 24 T CA 1.310 63.401 62.100 -0.014 0.000 0.966 24 T CB 0.172 69.035 68.868 -0.010 0.000 1.002 24 T HN 0.732 nan 8.240 nan 0.000 0.542 25 T N 2.713 117.267 114.554 0.000 0.000 2.767 25 T HA 0.547 4.898 4.350 0.000 0.000 0.284 25 T C -0.489 174.223 174.700 0.019 0.000 0.973 25 T CA -0.286 61.828 62.100 0.023 0.000 0.996 25 T CB 1.498 70.392 68.868 0.043 0.000 0.927 25 T HN 0.191 nan 8.240 nan 0.000 0.456 26 T N 4.444 119.015 114.554 0.028 0.000 2.861 26 T HA 0.727 5.077 4.350 0.000 0.000 0.287 26 T C -0.937 173.774 174.700 0.019 0.000 1.003 26 T CA -0.696 61.416 62.100 0.019 0.000 0.977 26 T CB 1.042 69.924 68.868 0.023 0.000 0.996 26 T HN 0.499 nan 8.240 nan 0.000 0.448 27 L N 0.524 121.740 121.223 -0.012 0.000 2.656 27 L HA 0.720 5.060 4.340 0.000 0.000 0.252 27 L C -0.912 175.917 176.870 -0.069 0.000 1.129 27 L CA -1.153 53.661 54.840 -0.043 0.000 0.962 27 L CB 0.603 42.608 42.059 -0.090 0.000 1.565 27 L HN 0.336 nan 8.230 nan 0.000 0.389 28 N N -0.417 118.220 118.700 -0.105 0.000 2.508 28 N HA 0.713 5.453 4.740 0.000 0.000 0.285 28 N C -0.546 174.893 175.510 -0.119 0.000 1.144 28 N CA 0.076 53.068 53.050 -0.097 0.000 0.978 28 N CB 1.868 40.295 38.487 -0.100 0.000 1.180 28 N HN 0.999 nan 8.380 nan 0.000 0.484 29 G N -0.107 108.639 108.800 -0.090 0.000 2.605 29 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 29 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 29 G C -1.576 173.295 174.900 -0.049 0.000 1.304 29 G CA -0.419 44.626 45.100 -0.092 0.000 0.941 29 G HN 0.372 nan 8.290 nan 0.000 0.475 30 L N 0.789 121.993 121.223 -0.031 0.000 2.298 30 L HA 0.701 5.041 4.340 0.000 0.000 0.284 30 L C -1.423 175.525 176.870 0.131 0.000 1.013 30 L CA -0.969 53.850 54.840 -0.035 0.000 0.824 30 L CB 1.273 43.188 42.059 -0.240 0.000 1.221 30 L HN 0.566 nan 8.230 nan 0.000 0.418 31 W N 7.950 129.194 121.300 -0.092 0.000 2.283 31 W HA 0.598 5.258 4.660 0.000 0.000 0.317 31 W C -1.852 174.623 176.519 -0.074 0.000 1.042 31 W CA -1.321 55.985 57.345 -0.064 0.000 1.348 31 W CB 0.663 30.087 29.460 -0.060 0.000 1.216 31 W HN 0.361 nan 8.180 nan 0.000 0.404 32 L N 8.202 129.469 121.223 0.074 0.000 2.349 32 L HA 0.285 4.625 4.340 0.000 0.000 0.278 32 L C 0.425 177.270 176.870 -0.043 0.000 0.996 32 L CA -0.784 53.970 54.840 -0.143 0.000 0.825 32 L CB 1.653 43.519 42.059 -0.321 0.000 1.243 32 L HN 0.423 nan 8.230 nan 0.000 0.412 33 D N 1.790 122.097 120.400 -0.155 0.000 3.685 33 D HA -0.276 4.364 4.640 0.000 0.000 0.152 33 D C 0.417 176.738 176.300 0.036 0.000 0.966 33 D CA 2.040 56.005 54.000 -0.059 0.000 1.085 33 D CB -0.254 40.579 40.800 0.055 0.000 0.521 33 D HN 0.938 nan 8.370 nan 0.000 0.543 34 D N 0.532 121.002 120.400 0.116 0.000 2.395 34 D HA 0.161 4.801 4.640 0.000 0.000 0.226 34 D C -0.272 176.115 176.300 0.144 0.000 1.146 34 D CA 0.126 54.239 54.000 0.188 0.000 0.830 34 D CB -0.091 40.772 40.800 0.105 0.000 0.958 34 D HN 0.137 nan 8.370 nan 0.000 0.501 35 T N -0.444 114.195 114.554 0.142 0.000 2.876 35 T HA 0.492 4.842 4.350 0.000 0.000 0.289 35 T C -0.648 174.010 174.700 -0.069 0.000 1.014 35 T CA -0.642 61.413 62.100 -0.076 0.000 0.986 35 T CB 2.540 71.244 68.868 -0.272 0.000 1.021 35 T HN -0.151 nan 8.240 nan 0.000 0.458 36 V N 3.368 123.124 119.914 -0.263 0.000 2.448 36 V HA 0.455 4.575 4.120 0.000 0.000 0.295 36 V C -1.289 174.584 176.094 -0.368 0.000 1.025 36 V CA -0.870 61.314 62.300 -0.193 0.000 0.859 36 V CB 0.882 32.572 31.823 -0.221 0.000 0.988 36 V HN 0.821 nan 8.190 nan 0.000 0.431 37 Y N 3.862 124.085 120.300 -0.128 0.000 2.342 37 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 37 Y C 0.478 176.247 175.900 -0.217 0.000 1.067 37 Y CA -0.556 57.438 58.100 -0.177 0.000 1.128 37 Y CB 1.744 40.077 38.460 -0.212 0.000 1.200 37 Y HN 0.864 nan 8.280 nan 0.000 0.464 38 C N 1.570 120.801 119.300 -0.114 0.000 3.311 38 C HA 0.664 5.124 4.460 0.000 0.000 0.325 38 C C -3.095 171.730 174.990 -0.275 0.000 1.352 38 C CA -2.811 56.084 59.018 -0.206 0.000 1.308 38 C CB 1.724 29.348 27.740 -0.194 0.000 1.619 38 C HN 0.507 nan 8.230 nan 0.000 0.469 39 P HA 0.233 nan 4.420 nan 0.000 0.268 39 P C 0.686 177.776 177.300 -0.351 0.000 1.204 39 P CA 0.054 62.784 63.100 -0.617 0.000 0.768 39 P CB 0.463 31.465 31.700 -1.163 0.000 0.842 40 R N 3.886 124.272 120.500 -0.190 0.000 2.235 40 R HA -0.128 4.212 4.340 0.000 0.000 0.213 40 R C 1.545 177.894 176.300 0.081 0.000 1.059 40 R CA 1.115 57.156 56.100 -0.098 0.000 0.997 40 R CB -0.912 29.260 30.300 -0.214 0.000 0.884 40 R HN 0.635 nan 8.270 nan 0.000 0.462 41 H N 0.027 119.156 119.070 0.098 0.000 2.563 41 H HA 0.049 4.605 4.556 0.000 0.000 0.272 41 H C 1.487 176.898 175.328 0.138 0.000 1.005 41 H CA 0.558 56.757 56.048 0.252 0.000 1.171 41 H CB 0.149 30.055 29.762 0.241 0.000 1.351 41 H HN 0.145 nan 8.280 nan 0.000 0.602 42 V N 2.315 122.265 119.914 0.060 0.000 2.913 42 V HA -0.189 3.932 4.120 0.000 0.000 0.260 42 V C 2.038 178.201 176.094 0.114 0.000 1.098 42 V CA 1.354 63.694 62.300 0.067 0.000 1.121 42 V CB -0.601 31.232 31.823 0.017 0.000 0.714 42 V HN 0.564 nan 8.190 nan 0.000 0.487 43 I N -1.764 118.905 120.570 0.165 0.000 3.684 43 I HA 0.261 4.431 4.170 0.000 0.000 0.304 43 I C 0.694 176.852 176.117 0.068 0.000 1.278 43 I CA -0.347 61.010 61.300 0.094 0.000 1.272 43 I CB -1.251 36.831 38.000 0.137 0.000 1.029 43 I HN 0.111 nan 8.210 nan 0.000 0.458 44 C N 1.604 120.976 119.300 0.119 0.000 2.391 44 C HA 0.746 5.206 4.460 0.000 0.000 0.339 44 C C 1.122 176.135 174.990 0.039 0.000 1.205 44 C CA -0.122 58.929 59.018 0.055 0.000 1.937 44 C CB 1.155 28.939 27.740 0.073 0.000 2.341 44 C HN 0.632 nan 8.230 nan 0.000 0.516 45 T N -0.349 114.205 114.554 -0.001 0.000 2.884 45 T HA 0.532 4.882 4.350 0.000 0.000 0.277 45 T C 1.149 175.844 174.700 -0.009 0.000 0.976 45 T CA 0.057 62.155 62.100 -0.003 0.000 0.956 45 T CB 1.008 69.866 68.868 -0.017 0.000 1.113 45 T HN 0.780 nan 8.240 nan 0.000 0.554 46 A N 0.004 122.820 122.820 -0.008 0.000 1.940 46 A HA -0.090 4.230 4.320 0.000 0.000 0.219 46 A C 2.245 179.816 177.584 -0.022 0.000 1.176 46 A CA 1.576 53.604 52.037 -0.014 0.000 0.631 46 A CB -1.012 17.984 19.000 -0.006 0.000 0.814 46 A HN 0.939 nan 8.150 nan 0.000 0.446 47 E N -0.196 119.990 120.200 -0.023 0.000 2.106 47 E HA -0.160 4.190 4.350 0.000 0.000 0.192 47 E C 1.299 177.874 176.600 -0.042 0.000 0.984 47 E CA 1.087 57.470 56.400 -0.029 0.000 0.806 47 E CB -0.223 29.461 29.700 -0.027 0.000 0.750 47 E HN 0.584 nan 8.360 nan 0.000 0.458 48 D N 0.653 121.022 120.400 -0.052 0.000 2.144 48 D HA -0.137 4.503 4.640 0.000 0.000 0.199 48 D C 1.862 178.106 176.300 -0.094 0.000 0.984 48 D CA 0.826 54.776 54.000 -0.083 0.000 0.834 48 D CB -0.082 40.660 40.800 -0.097 0.000 0.955 48 D HN 0.127 nan 8.370 nan 0.000 0.465 49 M N 0.308 119.870 119.600 -0.064 0.000 2.337 49 M HA -0.125 4.355 4.480 0.000 0.000 0.261 49 M C 1.918 178.193 176.300 -0.042 0.000 1.067 49 M CA 0.570 55.840 55.300 -0.050 0.000 1.074 49 M CB -0.659 31.911 32.600 -0.049 0.000 1.395 49 M HN 0.040 nan 8.290 nan 0.000 0.431 50 L N -0.375 120.823 121.223 -0.042 0.000 2.046 50 L HA -0.079 4.261 4.340 0.000 0.000 0.208 50 L C 1.281 178.131 176.870 -0.034 0.000 1.077 50 L CA 1.500 56.321 54.840 -0.031 0.000 0.747 50 L CB -0.581 41.462 42.059 -0.028 0.000 0.896 50 L HN 0.449 nan 8.230 nan 0.000 0.432 51 N N -0.440 118.228 118.700 -0.053 0.000 2.732 51 N HA 0.119 4.860 4.740 0.000 0.000 0.230 51 N C -2.721 172.728 175.510 -0.102 0.000 1.487 51 N CA -0.681 52.335 53.050 -0.056 0.000 0.765 51 N CB 1.067 39.529 38.487 -0.041 0.000 1.384 51 N HN -0.060 nan 8.380 nan 0.000 0.530 52 P HA 0.172 nan 4.420 nan 0.000 0.280 52 P C -1.189 175.920 177.300 -0.320 0.000 1.244 52 P CA -0.174 62.723 63.100 -0.337 0.000 0.784 52 P CB 1.222 32.545 31.700 -0.628 0.000 0.913 53 N N 2.055 120.604 118.700 -0.252 0.000 2.558 53 N HA 0.178 4.918 4.740 0.000 0.000 0.242 53 N C 0.588 176.024 175.510 -0.123 0.000 0.979 53 N CA -0.463 52.519 53.050 -0.113 0.000 0.931 53 N CB 0.270 38.729 38.487 -0.046 0.000 1.122 53 N HN 0.239 nan 8.380 nan 0.000 0.508 54 Y N 1.331 121.653 120.300 0.037 0.000 2.293 54 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 54 Y C 2.166 178.093 175.900 0.046 0.000 1.137 54 Y CA 0.999 59.128 58.100 0.049 0.000 1.202 54 Y CB 0.098 38.595 38.460 0.062 0.000 0.990 54 Y HN 0.664 nan 8.280 nan 0.000 0.537 55 E N 0.419 120.724 120.200 0.176 0.000 2.077 55 E HA -0.269 4.081 4.350 0.000 0.000 0.193 55 E C 1.460 178.108 176.600 0.080 0.000 0.989 55 E CA 1.615 58.084 56.400 0.115 0.000 0.800 55 E CB -0.112 29.637 29.700 0.081 0.000 0.746 55 E HN 0.492 nan 8.360 nan 0.000 0.452 56 D N -0.424 120.005 120.400 0.048 0.000 2.149 56 D HA -0.079 4.562 4.640 0.000 0.000 0.201 56 D C 2.074 178.381 176.300 0.013 0.000 0.972 56 D CA 0.685 54.697 54.000 0.021 0.000 0.835 56 D CB 0.101 40.900 40.800 -0.002 0.000 0.966 56 D HN 0.163 nan 8.370 nan 0.000 0.476 57 L N -0.124 121.103 121.223 0.006 0.000 2.109 57 L HA -0.056 4.285 4.340 0.000 0.000 0.207 57 L C 2.160 179.051 176.870 0.036 0.000 1.086 57 L CA 0.312 55.150 54.840 -0.005 0.000 0.760 57 L CB -0.226 41.806 42.059 -0.044 0.000 0.910 57 L HN 0.203 nan 8.230 nan 0.000 0.437 58 L N -0.159 121.123 121.223 0.097 0.000 2.131 58 L HA -0.109 4.231 4.340 0.000 0.000 0.206 58 L C 2.168 179.111 176.870 0.121 0.000 1.087 58 L CA 1.387 56.309 54.840 0.136 0.000 0.767 58 L CB -0.259 41.919 42.059 0.200 0.000 0.917 58 L HN 0.103 nan 8.230 nan 0.000 0.441 59 I N -0.680 119.947 120.570 0.095 0.000 2.567 59 I HA -0.264 3.906 4.170 0.000 0.000 0.257 59 I C 1.941 178.089 176.117 0.052 0.000 1.184 59 I CA 0.928 62.279 61.300 0.085 0.000 1.451 59 I CB -0.091 37.943 38.000 0.057 0.000 1.089 59 I HN 0.280 nan 8.210 nan 0.000 0.441 60 R N 0.490 121.001 120.500 0.018 0.000 2.313 60 R HA 0.067 4.407 4.340 0.000 0.000 0.199 60 R C 0.004 176.264 176.300 -0.065 0.000 0.958 60 R CA 0.215 56.303 56.100 -0.021 0.000 1.047 60 R CB 0.053 30.333 30.300 -0.034 0.000 0.955 60 R HN 0.102 nan 8.270 nan 0.000 0.481 61 K N 0.966 121.325 120.400 -0.068 0.000 2.118 61 K HA 0.270 4.590 4.320 0.000 0.000 0.254 61 K C 0.202 176.717 176.600 -0.141 0.000 0.961 61 K CA -0.332 55.842 56.287 -0.188 0.000 0.876 61 K CB 1.939 34.266 32.500 -0.289 0.000 1.077 61 K HN -0.025 nan 8.250 nan 0.000 0.440 62 S N 0.247 115.788 115.700 -0.264 0.000 2.766 62 S HA 0.320 4.790 4.470 0.000 0.000 0.307 62 S C 0.753 175.265 174.600 -0.146 0.000 1.121 62 S CA -0.692 57.404 58.200 -0.174 0.000 0.980 62 S CB 0.895 63.842 63.200 -0.422 0.000 1.159 62 S HN 0.432 nan 8.310 nan 0.000 0.546 63 N N 1.224 119.969 118.700 0.075 0.000 2.244 63 N HA -0.111 4.629 4.740 0.000 0.000 0.183 63 N C 1.408 177.019 175.510 0.169 0.000 1.016 63 N CA 1.834 55.001 53.050 0.195 0.000 0.866 63 N CB -0.852 37.772 38.487 0.228 0.000 0.980 63 N HN 0.939 nan 8.380 nan 0.000 0.430 64 H N -1.738 117.370 119.070 0.063 0.000 2.556 64 H HA 0.344 4.900 4.556 0.000 0.000 0.268 64 H C 1.430 176.727 175.328 -0.052 0.000 0.996 64 H CA 0.334 56.392 56.048 0.017 0.000 1.157 64 H CB -0.051 29.711 29.762 -0.000 0.000 1.355 64 H HN -0.079 nan 8.280 nan 0.000 0.597 65 S N -0.067 115.445 115.700 -0.312 0.000 2.481 65 S HA 0.056 4.526 4.470 0.000 0.000 0.231 65 S C -0.203 174.088 174.600 -0.514 0.000 0.996 65 S CA 0.249 58.166 58.200 -0.472 0.000 0.942 65 S CB -0.125 62.641 63.200 -0.723 0.000 0.768 65 S HN 0.293 nan 8.310 nan 0.000 0.520 66 F N 1.136 121.007 119.950 -0.132 0.000 2.436 66 F HA 0.570 5.098 4.527 0.000 0.000 0.340 66 F C -0.320 175.431 175.800 -0.082 0.000 1.113 66 F CA -1.191 56.742 58.000 -0.113 0.000 1.022 66 F CB 1.059 39.975 39.000 -0.139 0.000 1.128 66 F HN -0.087 nan 8.300 nan 0.000 0.466 67 L N 4.882 126.156 121.223 0.085 0.000 2.298 67 L HA 0.732 5.072 4.340 0.000 0.000 0.284 67 L C -1.234 175.632 176.870 -0.007 0.000 1.013 67 L CA -0.513 54.341 54.840 0.022 0.000 0.824 67 L CB 1.263 43.320 42.059 -0.004 0.000 1.221 67 L HN 0.383 nan 8.230 nan 0.000 0.418 68 V N 5.271 125.150 119.914 -0.058 0.000 2.448 68 V HA 0.531 4.651 4.120 0.000 0.000 0.295 68 V C -0.506 175.494 176.094 -0.157 0.000 1.025 68 V CA -0.530 61.692 62.300 -0.130 0.000 0.859 68 V CB 1.556 33.251 31.823 -0.214 0.000 0.988 68 V HN 0.774 nan 8.190 nan 0.000 0.431 69 Q N 3.236 122.953 119.800 -0.138 0.000 2.325 69 Q HA 0.746 5.087 4.340 0.000 0.000 0.270 69 Q C -0.572 175.354 176.000 -0.122 0.000 1.020 69 Q CA -0.586 55.147 55.803 -0.118 0.000 0.785 69 Q CB 2.597 31.300 28.738 -0.059 0.000 1.259 69 Q HN 0.844 nan 8.270 nan 0.000 0.452 70 A N 2.331 125.067 122.820 -0.140 0.000 2.322 70 A HA 0.727 5.047 4.320 0.000 0.000 0.327 70 A C 0.817 178.413 177.584 0.020 0.000 1.394 70 A CA 0.365 52.368 52.037 -0.056 0.000 0.921 70 A CB -0.027 18.916 19.000 -0.096 0.000 1.153 70 A HN 0.949 nan 8.150 nan 0.000 0.523 71 G N 2.707 111.528 108.800 0.037 0.000 2.565 71 G HA2 -0.351 3.609 3.960 0.000 0.000 0.295 71 G HA3 -0.351 3.609 3.960 0.000 0.000 0.295 71 G C 0.773 175.687 174.900 0.023 0.000 1.165 71 G CA 0.627 45.753 45.100 0.043 0.000 0.977 71 G HN 0.681 nan 8.290 nan 0.000 0.546 72 N N 0.386 119.101 118.700 0.025 0.000 2.299 72 N HA 0.225 4.965 4.740 0.000 0.000 0.187 72 N C 0.544 176.056 175.510 0.004 0.000 1.099 72 N CA 0.767 53.826 53.050 0.015 0.000 0.867 72 N CB 0.620 39.118 38.487 0.020 0.000 0.974 72 N HN 0.412 nan 8.380 nan 0.000 0.477 73 V N 1.593 121.508 119.914 0.003 0.000 2.465 73 V HA 0.176 4.296 4.120 0.000 0.000 0.279 73 V C 0.509 176.569 176.094 -0.057 0.000 1.045 73 V CA -0.663 61.629 62.300 -0.013 0.000 0.938 73 V CB 1.938 33.768 31.823 0.012 0.000 0.986 73 V HN 0.082 nan 8.190 nan 0.000 0.467 74 Q N 4.003 123.770 119.800 -0.055 0.000 2.274 74 Q HA 0.502 4.842 4.340 0.000 0.000 0.256 74 Q C -1.305 174.629 176.000 -0.109 0.000 0.927 74 Q CA -0.462 55.293 55.803 -0.079 0.000 0.939 74 Q CB 1.188 29.897 28.738 -0.048 0.000 1.201 74 Q HN 0.650 nan 8.270 nan 0.000 0.426 75 L N 3.833 124.950 121.223 -0.176 0.000 2.309 75 L HA 0.524 4.864 4.340 0.000 0.000 0.282 75 L C 0.169 176.957 176.870 -0.137 0.000 1.036 75 L CA -0.608 54.104 54.840 -0.213 0.000 0.806 75 L CB 1.492 43.290 42.059 -0.434 0.000 1.220 75 L HN 0.498 nan 8.230 nan 0.000 0.429 76 R N 2.236 122.684 120.500 -0.087 0.000 2.221 76 R HA 0.412 4.752 4.340 0.000 0.000 0.327 76 R C -1.012 175.263 176.300 -0.041 0.000 1.033 76 R CA -0.579 55.496 56.100 -0.043 0.000 0.887 76 R CB 1.214 31.504 30.300 -0.016 0.000 1.057 76 R HN 0.419 nan 8.270 nan 0.000 0.455 77 V N 7.643 127.546 119.914 -0.018 0.000 2.508 77 V HA 0.068 4.188 4.120 0.000 0.000 0.281 77 V C 1.189 177.301 176.094 0.030 0.000 1.041 77 V CA 0.129 62.420 62.300 -0.015 0.000 1.016 77 V CB 1.005 32.833 31.823 0.007 0.000 0.984 77 V HN 0.803 nan 8.190 nan 0.000 0.478 78 I N 1.717 122.295 120.570 0.013 0.000 4.050 78 I HA 0.753 4.923 4.170 0.000 0.000 0.327 78 I C 0.550 176.684 176.117 0.028 0.000 1.473 78 I CA -0.084 61.235 61.300 0.031 0.000 1.124 78 I CB 0.651 38.660 38.000 0.015 0.000 1.129 78 I HN 0.630 nan 8.210 nan 0.000 0.428 79 G N 1.537 110.355 108.800 0.030 0.000 2.442 79 G HA2 0.473 4.433 3.960 0.000 0.000 0.296 79 G HA3 0.473 4.433 3.960 0.000 0.000 0.296 79 G C -1.745 173.153 174.900 -0.003 0.000 1.564 79 G CA -0.524 44.571 45.100 -0.008 0.000 0.828 79 G HN 0.488 nan 8.290 nan 0.000 0.571 80 H N -1.643 117.357 119.070 -0.116 0.000 3.046 80 H HA 0.855 5.412 4.556 0.000 0.000 0.363 80 H C -0.816 174.441 175.328 -0.120 0.000 1.203 80 H CA -0.459 55.475 56.048 -0.190 0.000 1.169 80 H CB 1.620 31.215 29.762 -0.277 0.000 1.851 80 H HN 1.348 nan 8.280 nan 0.000 0.546 81 S N 2.337 117.991 115.700 -0.076 0.000 2.565 81 S HA 0.488 4.958 4.470 0.000 0.000 0.269 81 S C -0.889 173.692 174.600 -0.032 0.000 1.153 81 S CA -1.080 57.078 58.200 -0.070 0.000 0.835 81 S CB 2.510 65.656 63.200 -0.090 0.000 1.122 81 S HN 0.786 nan 8.310 nan 0.000 0.462 82 M N 2.041 121.637 119.600 -0.007 0.000 2.336 82 M HA 0.501 4.981 4.480 0.000 0.000 0.342 82 M C -1.028 175.262 176.300 -0.017 0.000 1.128 82 M CA -0.237 55.057 55.300 -0.010 0.000 1.016 82 M CB 1.615 34.228 32.600 0.021 0.000 1.665 82 M HN 0.892 nan 8.290 nan 0.000 0.445 83 Q N 4.517 124.301 119.800 -0.026 0.000 2.347 83 Q HA 0.350 4.690 4.340 0.000 0.000 0.265 83 Q C -0.530 175.447 176.000 -0.039 0.000 1.024 83 Q CA -0.215 55.578 55.803 -0.016 0.000 0.731 83 Q CB 0.803 29.548 28.738 0.012 0.000 1.245 83 Q HN 1.124 nan 8.270 nan 0.000 0.472 84 N N 1.030 119.706 118.700 -0.040 0.000 1.241 84 N HA -0.340 4.400 4.740 0.000 0.000 0.135 84 N C -0.177 175.283 175.510 -0.083 0.000 0.723 84 N CA 1.999 55.017 53.050 -0.054 0.000 0.950 84 N CB -1.121 37.325 38.487 -0.068 0.000 1.215 84 N HN 0.672 nan 8.380 nan 0.000 0.520 85 C N 1.056 120.295 119.300 -0.103 0.000 2.614 85 C HA 0.440 4.900 4.460 0.000 0.000 0.299 85 C C 0.267 175.217 174.990 -0.066 0.000 1.293 85 C CA -0.404 58.545 59.018 -0.115 0.000 1.713 85 C CB -1.844 25.846 27.740 -0.084 0.000 1.890 85 C HN 0.161 nan 8.230 nan 0.000 0.602 86 L N 0.213 121.387 121.223 -0.081 0.000 2.303 86 L HA 0.614 4.954 4.340 0.000 0.000 0.266 86 L C -0.390 176.429 176.870 -0.084 0.000 1.011 86 L CA -0.631 54.164 54.840 -0.075 0.000 0.818 86 L CB 1.318 43.345 42.059 -0.053 0.000 1.326 86 L HN -0.021 nan 8.230 nan 0.000 0.435 87 L N 1.498 122.653 121.223 -0.112 0.000 2.325 87 L HA 0.534 4.874 4.340 0.000 0.000 0.278 87 L C -0.439 176.314 176.870 -0.195 0.000 1.023 87 L CA -0.653 54.101 54.840 -0.142 0.000 0.811 87 L CB 1.837 43.783 42.059 -0.188 0.000 1.249 87 L HN 0.534 nan 8.230 nan 0.000 0.431 88 R N 4.111 124.478 120.500 -0.220 0.000 2.320 88 R HA 0.514 4.854 4.340 0.000 0.000 0.319 88 R C -1.222 174.885 176.300 -0.322 0.000 0.969 88 R CA -0.521 55.374 56.100 -0.341 0.000 0.857 88 R CB 1.193 31.337 30.300 -0.260 0.000 1.160 88 R HN 0.479 nan 8.270 nan 0.000 0.491 89 L N 3.447 124.443 121.223 -0.377 0.000 2.257 89 L HA 0.389 4.729 4.340 0.000 0.000 0.290 89 L C 0.269 176.992 176.870 -0.244 0.000 1.044 89 L CA -0.569 54.072 54.840 -0.332 0.000 0.810 89 L CB 1.089 42.905 42.059 -0.406 0.000 1.193 89 L HN 0.365 nan 8.230 nan 0.000 0.425 90 K N 3.562 123.863 120.400 -0.165 0.000 2.276 90 K HA 0.493 4.813 4.320 0.000 0.000 0.283 90 K C -0.523 176.029 176.600 -0.080 0.000 1.044 90 K CA -0.516 55.709 56.287 -0.103 0.000 0.944 90 K CB 1.131 33.591 32.500 -0.068 0.000 1.012 90 K HN 0.480 nan 8.250 nan 0.000 0.472 91 V N 0.579 120.462 119.914 -0.050 0.000 3.019 91 V HA 0.315 4.435 4.120 0.000 0.000 0.317 91 V C 0.359 176.461 176.094 0.013 0.000 1.094 91 V CA -0.691 61.578 62.300 -0.052 0.000 1.000 91 V CB 1.695 33.432 31.823 -0.142 0.000 1.060 91 V HN 0.920 nan 8.190 nan 0.000 0.443 92 D N -0.399 120.006 120.400 0.008 0.000 2.363 92 D HA 0.077 4.717 4.640 0.000 0.000 0.226 92 D C 0.470 176.814 176.300 0.073 0.000 1.020 92 D CA 0.301 54.321 54.000 0.034 0.000 0.892 92 D CB -0.047 40.764 40.800 0.018 0.000 0.900 92 D HN 0.629 nan 8.370 nan 0.000 0.531 93 T N -0.403 114.232 114.554 0.134 0.000 2.912 93 T HA 0.420 4.770 4.350 0.000 0.000 0.299 93 T C -0.717 174.207 174.700 0.373 0.000 1.052 93 T CA -0.673 61.562 62.100 0.226 0.000 0.996 93 T CB 1.979 71.013 68.868 0.276 0.000 1.070 93 T HN -0.164 nan 8.240 nan 0.000 0.465 94 S N 2.880 118.712 115.700 0.220 0.000 2.525 94 S HA 0.317 4.787 4.470 0.000 0.000 0.278 94 S C 0.347 174.861 174.600 -0.144 0.000 1.234 94 S CA -0.717 57.540 58.200 0.095 0.000 1.058 94 S CB 0.469 63.676 63.200 0.012 0.000 0.983 94 S HN 0.649 nan 8.310 nan 0.000 0.495 95 N N 4.146 122.412 118.700 -0.723 0.000 2.438 95 N HA 0.086 4.826 4.740 0.000 0.000 0.267 95 N C -1.292 173.862 175.510 -0.592 0.000 1.222 95 N CA -1.756 50.465 53.050 -1.380 0.000 0.930 95 N CB 0.853 38.145 38.487 -1.992 0.000 1.083 95 N HN 0.283 nan 8.380 nan 0.000 0.476 96 P HA -0.061 nan 4.420 nan 0.000 0.229 96 P C 0.003 177.197 177.300 -0.177 0.000 1.160 96 P CA 1.065 64.047 63.100 -0.197 0.000 0.777 96 P CB 0.363 31.997 31.700 -0.110 0.000 0.814 97 K N -0.447 119.809 120.400 -0.239 0.000 2.387 97 K HA 0.135 4.455 4.320 0.000 0.000 0.198 97 K C 0.237 176.747 176.600 -0.151 0.000 1.022 97 K CA -0.013 56.180 56.287 -0.157 0.000 1.128 97 K CB -0.083 32.342 32.500 -0.124 0.000 0.853 97 K HN 0.029 nan 8.250 nan 0.000 0.523 98 T N 4.632 119.067 114.554 -0.198 0.000 2.831 98 T HA 0.036 4.387 4.350 0.000 0.000 0.291 98 T C -1.807 172.886 174.700 -0.011 0.000 0.981 98 T CA -0.726 61.301 62.100 -0.122 0.000 1.174 98 T CB 0.391 69.192 68.868 -0.112 0.000 0.929 98 T HN 0.183 nan 8.240 nan 0.000 0.532 99 P HA 0.316 nan 4.420 nan 0.000 0.281 99 P C -0.409 176.981 177.300 0.152 0.000 1.281 99 P CA -0.943 62.197 63.100 0.068 0.000 0.811 99 P CB 0.995 32.719 31.700 0.041 0.000 1.154 100 K N 0.710 121.157 120.400 0.078 0.000 2.401 100 K HA 0.153 4.473 4.320 0.000 0.000 0.278 100 K C -0.724 175.942 176.600 0.110 0.000 1.018 100 K CA 0.019 56.331 56.287 0.043 0.000 0.981 100 K CB -0.079 32.414 32.500 -0.013 0.000 0.933 100 K HN 0.569 nan 8.250 nan 0.000 0.477 101 Y N -0.003 120.276 120.300 -0.034 0.000 2.705 101 Y HA 0.579 5.129 4.550 0.000 0.000 0.332 101 Y C -1.688 174.181 175.900 -0.052 0.000 1.221 101 Y CA -1.255 56.836 58.100 -0.016 0.000 1.059 101 Y CB 1.345 39.904 38.460 0.166 0.000 1.298 101 Y HN 0.464 nan 8.280 nan 0.000 0.459 102 K N 1.095 121.574 120.400 0.133 0.000 2.556 102 K HA 0.495 4.815 4.320 0.000 0.000 0.274 102 K C -2.099 174.740 176.600 0.398 0.000 0.966 102 K CA -0.747 55.554 56.287 0.025 0.000 0.865 102 K CB 2.838 35.336 32.500 -0.002 0.000 1.444 102 K HN 0.673 nan 8.250 nan 0.000 0.433 103 F N 1.636 121.685 119.950 0.166 0.000 2.427 103 F HA 0.499 5.026 4.527 0.000 0.000 0.346 103 F C -0.173 175.666 175.800 0.065 0.000 1.120 103 F CA -1.202 56.878 58.000 0.133 0.000 1.033 103 F CB 1.752 40.788 39.000 0.060 0.000 1.126 103 F HN -0.031 nan 8.300 nan 0.000 0.462 104 V N 3.788 123.850 119.914 0.247 0.000 2.876 104 V HA 0.437 4.557 4.120 0.000 0.000 0.312 104 V C -0.530 175.638 176.094 0.123 0.000 1.085 104 V CA -1.026 61.358 62.300 0.140 0.000 0.945 104 V CB 2.386 34.265 31.823 0.093 0.000 1.017 104 V HN 0.673 nan 8.190 nan 0.000 0.428 105 R N 3.409 123.977 120.500 0.114 0.000 2.215 105 R HA 0.567 4.907 4.340 0.000 0.000 0.336 105 R C -0.436 175.995 176.300 0.219 0.000 0.996 105 R CA -0.564 55.638 56.100 0.169 0.000 0.847 105 R CB 0.720 31.063 30.300 0.073 0.000 1.127 105 R HN 0.740 nan 8.270 nan 0.000 0.465 106 I N 0.365 121.094 120.570 0.266 0.000 2.886 106 I HA 0.243 4.413 4.170 0.000 0.000 0.299 106 I C -0.183 176.048 176.117 0.190 0.000 1.044 106 I CA -0.317 61.070 61.300 0.145 0.000 1.310 106 I CB 0.737 38.758 38.000 0.035 0.000 1.441 106 I HN 0.398 nan 8.210 nan 0.000 0.578 107 Q N 2.296 122.175 119.800 0.131 0.000 2.205 107 Q HA 0.530 4.870 4.340 0.000 0.000 0.249 107 Q C -2.396 173.671 176.000 0.111 0.000 0.948 107 Q CA -2.043 53.847 55.803 0.146 0.000 0.895 107 Q CB 0.502 29.314 28.738 0.122 0.000 1.249 107 Q HN 0.467 nan 8.270 nan 0.000 0.458 108 P HA 0.055 nan 4.420 nan 0.000 0.266 108 P C 0.570 177.889 177.300 0.033 0.000 1.195 108 P CA 1.122 64.255 63.100 0.055 0.000 0.768 108 P CB 0.367 32.078 31.700 0.019 0.000 0.838 109 G N 1.006 109.805 108.800 -0.003 0.000 2.241 109 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 109 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 109 G C 0.139 175.037 174.900 -0.003 0.000 0.998 109 G CA -0.316 44.774 45.100 -0.017 0.000 0.621 109 G HN 0.573 nan 8.290 nan 0.000 0.519 110 Q N 1.142 120.958 119.800 0.028 0.000 2.312 110 Q HA 0.541 4.881 4.340 0.000 0.000 0.236 110 Q C 0.586 176.615 176.000 0.048 0.000 0.965 110 Q CA 0.478 56.310 55.803 0.047 0.000 0.894 110 Q CB 1.102 29.879 28.738 0.065 0.000 1.225 110 Q HN 0.529 nan 8.270 nan 0.000 0.478 111 T N -1.339 113.240 114.554 0.042 0.000 2.952 111 T HA 0.795 5.145 4.350 0.000 0.000 0.286 111 T C -0.519 174.255 174.700 0.123 0.000 1.024 111 T CA -0.719 61.357 62.100 -0.040 0.000 1.029 111 T CB 0.773 69.576 68.868 -0.109 0.000 1.094 111 T HN 0.533 nan 8.240 nan 0.000 0.515 112 F N -2.199 117.671 119.950 -0.134 0.000 2.741 112 F HA 0.732 5.259 4.527 0.000 0.000 0.311 112 F C -0.973 174.672 175.800 -0.258 0.000 1.149 112 F CA -1.301 56.606 58.000 -0.155 0.000 0.930 112 F CB 0.912 39.824 39.000 -0.147 0.000 1.312 112 F HN 0.563 nan 8.300 nan 0.000 0.450 113 S N 1.053 116.634 115.700 -0.198 0.000 2.554 113 S HA 0.723 5.193 4.470 0.000 0.000 0.278 113 S C -0.776 173.588 174.600 -0.393 0.000 1.242 113 S CA -0.690 57.222 58.200 -0.479 0.000 1.051 113 S CB 1.679 64.414 63.200 -0.776 0.000 0.986 113 S HN 0.544 nan 8.310 nan 0.000 0.502 114 V N 3.673 123.364 119.914 -0.372 0.000 2.448 114 V HA 0.399 4.519 4.120 0.000 0.000 0.295 114 V C -0.692 175.288 176.094 -0.189 0.000 1.025 114 V CA -0.732 61.437 62.300 -0.218 0.000 0.859 114 V CB 1.552 33.031 31.823 -0.573 0.000 0.988 114 V HN 0.692 nan 8.190 nan 0.000 0.431 115 L N 5.674 127.005 121.223 0.181 0.000 2.287 115 L HA 0.733 5.073 4.340 0.000 0.000 0.280 115 L C 0.580 177.528 176.870 0.130 0.000 1.055 115 L CA -0.165 54.778 54.840 0.171 0.000 0.863 115 L CB 0.624 42.841 42.059 0.264 0.000 1.245 115 L HN 0.738 nan 8.230 nan 0.000 0.432 116 A N 4.585 127.460 122.820 0.092 0.000 2.454 116 A HA 0.505 4.825 4.320 0.000 0.000 0.260 116 A C -0.193 177.450 177.584 0.098 0.000 1.106 116 A CA -0.139 52.009 52.037 0.184 0.000 0.780 116 A CB -0.243 18.933 19.000 0.292 0.000 1.044 116 A HN 0.800 nan 8.150 nan 0.000 0.498 117 C N 1.168 120.401 119.300 -0.111 0.000 2.802 117 C HA 0.788 5.248 4.460 0.000 0.000 0.307 117 C C -1.082 173.580 174.990 -0.547 0.000 1.222 117 C CA -0.605 58.329 59.018 -0.140 0.000 1.580 117 C CB 0.995 28.704 27.740 -0.050 0.000 2.119 117 C HN 0.801 nan 8.230 nan 0.000 0.479 118 Y N 0.454 120.806 120.300 0.088 0.000 2.433 118 Y HA 0.331 4.881 4.550 0.000 0.000 0.337 118 Y C 0.502 176.433 175.900 0.051 0.000 1.026 118 Y CA -0.643 57.501 58.100 0.073 0.000 1.037 118 Y CB 0.981 39.488 38.460 0.078 0.000 1.245 118 Y HN 0.907 nan 8.280 nan 0.000 0.443 119 N N 1.380 120.163 118.700 0.138 0.000 2.721 119 N HA -0.224 4.516 4.740 0.000 0.000 0.249 119 N C 0.967 176.512 175.510 0.058 0.000 1.072 119 N CA 0.989 54.092 53.050 0.088 0.000 0.710 119 N CB -0.858 37.690 38.487 0.102 0.000 0.993 119 N HN 1.242 nan 8.380 nan 0.000 0.547 120 G N -1.237 107.585 108.800 0.036 0.000 2.162 120 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 120 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 120 G C 0.026 174.958 174.900 0.053 0.000 0.976 120 G CA 0.488 45.605 45.100 0.028 0.000 0.655 120 G HN 0.787 nan 8.290 nan 0.000 0.533 121 S N 1.240 116.989 115.700 0.081 0.000 2.498 121 S HA 0.651 5.121 4.470 0.000 0.000 0.324 121 S C -2.342 172.332 174.600 0.123 0.000 1.071 121 S CA -1.335 56.924 58.200 0.099 0.000 1.113 121 S CB 1.497 64.762 63.200 0.108 0.000 0.976 121 S HN 0.086 nan 8.310 nan 0.000 0.462 122 P HA 0.099 nan 4.420 nan 0.000 0.264 122 P C 0.145 177.535 177.300 0.150 0.000 1.193 122 P CA 0.054 63.224 63.100 0.117 0.000 0.763 122 P CB 0.898 32.655 31.700 0.094 0.000 0.810 123 S N 1.842 117.660 115.700 0.196 0.000 2.575 123 S HA 0.462 4.932 4.470 0.000 0.000 0.230 123 S C 0.726 175.431 174.600 0.175 0.000 1.062 123 S CA 0.300 58.625 58.200 0.209 0.000 0.913 123 S CB 0.120 63.514 63.200 0.324 0.000 0.837 123 S HN 0.563 nan 8.310 nan 0.000 0.487 124 G N 0.198 109.107 108.800 0.182 0.000 2.601 124 G HA2 0.558 4.519 3.960 0.000 0.000 0.291 124 G HA3 0.558 4.519 3.960 0.000 0.000 0.291 124 G C -2.201 172.779 174.900 0.133 0.000 1.456 124 G CA -0.252 44.946 45.100 0.163 0.000 0.804 124 G HN 0.690 nan 8.290 nan 0.000 0.499 125 V N 0.802 120.786 119.914 0.117 0.000 2.760 125 V HA 0.924 5.044 4.120 0.000 0.000 0.309 125 V C -1.532 174.587 176.094 0.042 0.000 1.077 125 V CA -0.780 61.528 62.300 0.014 0.000 0.910 125 V CB 1.516 33.386 31.823 0.079 0.000 1.008 125 V HN 1.400 nan 8.190 nan 0.000 0.424 126 Y N 2.587 122.846 120.300 -0.067 0.000 2.656 126 Y HA 0.788 5.338 4.550 0.000 0.000 0.334 126 Y C -0.905 174.865 175.900 -0.216 0.000 1.179 126 Y CA -1.312 56.702 58.100 -0.143 0.000 1.050 126 Y CB 1.406 39.764 38.460 -0.171 0.000 1.308 126 Y HN 0.567 nan 8.280 nan 0.000 0.456 127 Q N 0.902 120.663 119.800 -0.066 0.000 2.243 127 Q HA 0.688 5.028 4.340 0.000 0.000 0.252 127 Q C -1.499 174.343 176.000 -0.263 0.000 0.909 127 Q CA -0.067 55.592 55.803 -0.240 0.000 0.922 127 Q CB 1.378 29.954 28.738 -0.270 0.000 1.215 127 Q HN 0.872 nan 8.270 nan 0.000 0.427 128 C N 2.125 121.121 119.300 -0.507 0.000 2.889 128 C HA 0.976 5.436 4.460 0.000 0.000 0.307 128 C C -0.735 173.835 174.990 -0.700 0.000 1.251 128 C CA -0.643 58.014 59.018 -0.601 0.000 1.593 128 C CB 1.669 28.919 27.740 -0.816 0.000 2.104 128 C HN 0.915 nan 8.230 nan 0.000 0.476 129 A N 2.066 124.592 122.820 -0.490 0.000 2.350 129 A HA 0.775 5.095 4.320 0.000 0.000 0.324 129 A C -0.546 176.885 177.584 -0.255 0.000 1.118 129 A CA -0.435 51.395 52.037 -0.346 0.000 0.783 129 A CB 0.876 19.726 19.000 -0.250 0.000 1.236 129 A HN 0.895 nan 8.150 nan 0.000 0.457 130 M N 3.382 122.920 119.600 -0.103 0.000 2.220 130 M HA 0.268 4.748 4.480 0.000 0.000 0.343 130 M C 0.262 176.535 176.300 -0.045 0.000 1.470 130 M CA -0.203 55.090 55.300 -0.010 0.000 1.161 130 M CB -0.166 32.455 32.600 0.035 0.000 1.737 130 M HN 0.615 nan 8.290 nan 0.000 0.464 131 R N 5.578 126.052 120.500 -0.043 0.000 2.679 131 R HA 0.228 4.568 4.340 0.000 0.000 0.269 131 R C -1.788 174.454 176.300 -0.097 0.000 1.076 131 R CA -1.925 54.136 56.100 -0.065 0.000 1.160 131 R CB -0.815 29.459 30.300 -0.044 0.000 1.054 131 R HN 0.451 nan 8.270 nan 0.000 0.507 132 P HA -0.128 nan 4.420 nan 0.000 0.219 132 P C 0.510 177.605 177.300 -0.340 0.000 1.146 132 P CA 1.291 64.284 63.100 -0.179 0.000 0.808 132 P CB 0.129 31.770 31.700 -0.100 0.000 0.779 133 N N -1.582 117.013 118.700 -0.176 0.000 2.370 133 N HA -0.112 4.628 4.740 0.000 0.000 0.198 133 N C 0.012 175.588 175.510 0.109 0.000 1.156 133 N CA -0.011 52.994 53.050 -0.075 0.000 0.839 133 N CB -1.335 37.198 38.487 0.076 0.000 0.989 133 N HN 0.242 nan 8.380 nan 0.000 0.468 134 H N -1.986 117.212 119.070 0.213 0.000 3.080 134 H HA -0.150 4.406 4.556 0.000 0.000 0.254 134 H C -0.289 175.272 175.328 0.389 0.000 1.179 134 H CA 1.299 57.532 56.048 0.309 0.000 1.144 134 H CB -2.593 27.394 29.762 0.375 0.000 1.261 134 H HN 0.654 nan 8.280 nan 0.000 0.333 135 T N -1.160 113.587 114.554 0.321 0.000 2.949 135 T HA 0.762 5.112 4.350 0.000 0.000 0.287 135 T C 0.718 175.494 174.700 0.127 0.000 1.034 135 T CA -0.611 61.624 62.100 0.226 0.000 1.018 135 T CB 3.010 71.948 68.868 0.117 0.000 1.135 135 T HN 0.387 nan 8.240 nan 0.000 0.532 136 I N -2.015 118.630 120.570 0.125 0.000 2.689 136 I HA 0.609 4.779 4.170 0.000 0.000 0.299 136 I C -0.789 175.374 176.117 0.076 0.000 1.059 136 I CA -1.409 59.910 61.300 0.032 0.000 1.055 136 I CB 2.321 40.284 38.000 -0.061 0.000 1.243 136 I HN 0.521 nan 8.210 nan 0.000 0.425 137 K N 4.469 124.860 120.400 -0.016 0.000 2.180 137 K HA 0.413 4.733 4.320 0.000 0.000 0.250 137 K C 0.272 176.860 176.600 -0.020 0.000 1.135 137 K CA -0.296 55.981 56.287 -0.018 0.000 1.037 137 K CB 0.969 33.412 32.500 -0.094 0.000 1.624 137 K HN 0.885 nan 8.250 nan 0.000 0.382 138 G N 0.169 109.087 108.800 0.196 0.000 2.531 138 G HA2 0.201 4.161 3.960 0.000 0.000 0.281 138 G HA3 0.201 4.161 3.960 0.000 0.000 0.281 138 G C -0.846 173.837 174.900 -0.362 0.000 1.382 138 G CA -0.471 44.511 45.100 -0.196 0.000 1.045 138 G HN 0.296 nan 8.290 nan 0.000 0.533 139 S N -0.589 114.598 115.700 -0.854 0.000 2.746 139 S HA 0.679 5.149 4.470 0.000 0.000 0.273 139 S C -1.440 172.820 174.600 -0.567 0.000 1.172 139 S CA -0.697 57.180 58.200 -0.538 0.000 1.116 139 S CB -0.309 62.540 63.200 -0.585 0.000 1.057 139 S HN 0.332 nan 8.310 nan 0.000 0.483 140 F N 3.706 123.607 119.950 -0.082 0.000 2.578 140 F HA 0.607 5.134 4.527 0.000 0.000 0.311 140 F C -0.152 175.747 175.800 0.165 0.000 1.094 140 F CA -0.987 57.003 58.000 -0.016 0.000 0.923 140 F CB 1.693 40.466 39.000 -0.378 0.000 1.230 140 F HN 0.243 nan 8.300 nan 0.000 0.450 141 L N 0.983 122.530 121.223 0.540 0.000 2.260 141 L HA 0.515 4.855 4.340 0.000 0.000 0.265 141 L C -0.512 176.614 176.870 0.426 0.000 1.015 141 L CA -1.442 53.626 54.840 0.381 0.000 0.826 141 L CB 1.199 43.377 42.059 0.199 0.000 1.373 141 L HN 0.495 nan 8.230 nan 0.000 0.450 142 N N 0.943 119.812 118.700 0.281 0.000 2.412 142 N HA 0.192 4.933 4.740 0.000 0.000 0.254 142 N C 0.822 176.529 175.510 0.329 0.000 1.232 142 N CA 1.261 54.456 53.050 0.243 0.000 0.880 142 N CB 0.690 39.270 38.487 0.156 0.000 1.076 142 N HN 0.876 nan 8.380 nan 0.000 0.458 143 G N -0.006 108.945 108.800 0.251 0.000 2.176 143 G HA2 -0.322 3.638 3.960 0.000 0.000 0.232 143 G HA3 -0.322 3.638 3.960 0.000 0.000 0.232 143 G C 0.863 175.798 174.900 0.059 0.000 0.986 143 G CA 0.554 45.791 45.100 0.228 0.000 0.643 143 G HN 0.673 nan 8.290 nan 0.000 0.522 144 S N -0.976 114.722 115.700 -0.003 0.000 2.527 144 S HA 0.244 4.714 4.470 0.000 0.000 0.222 144 S C 1.329 175.823 174.600 -0.177 0.000 0.985 144 S CA 0.587 58.598 58.200 -0.315 0.000 0.921 144 S CB -0.213 62.895 63.200 -0.153 0.000 0.772 144 S HN 0.834 nan 8.310 nan 0.000 0.529 145 C N 2.421 121.677 119.300 -0.073 0.000 2.597 145 C HA 0.506 4.966 4.460 0.000 0.000 0.412 145 C C 1.946 176.795 174.990 -0.236 0.000 1.348 145 C CA 0.825 59.742 59.018 -0.167 0.000 1.769 145 C CB -0.634 27.028 27.740 -0.130 0.000 2.641 145 C HN 0.930 nan 8.230 nan 0.000 0.612 146 G N 2.864 111.478 108.800 -0.310 0.000 2.217 146 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 146 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 146 G C 0.278 175.083 174.900 -0.157 0.000 0.990 146 G CA 0.228 45.165 45.100 -0.272 0.000 0.627 146 G HN 0.779 nan 8.290 nan 0.000 0.522 147 S N 0.154 115.790 115.700 -0.106 0.000 2.568 147 S HA 0.484 4.954 4.470 0.000 0.000 0.282 147 S C 0.680 175.345 174.600 0.110 0.000 1.338 147 S CA 0.290 58.497 58.200 0.012 0.000 1.045 147 S CB 1.655 64.895 63.200 0.068 0.000 0.873 147 S HN 1.611 nan 8.310 nan 0.000 0.516 148 V N 0.260 120.292 119.914 0.196 0.000 2.919 148 V HA 1.024 5.145 4.120 0.000 0.000 0.316 148 V C 0.309 176.707 176.094 0.506 0.000 1.077 148 V CA -0.855 61.622 62.300 0.296 0.000 0.977 148 V CB 1.527 33.486 31.823 0.225 0.000 1.039 148 V HN 0.835 nan 8.190 nan 0.000 0.441 149 G N 1.711 110.821 108.800 0.517 0.000 2.420 149 G HA2 0.861 4.821 3.960 0.000 0.000 0.331 149 G HA3 0.861 4.821 3.960 0.000 0.000 0.331 149 G C -1.240 173.896 174.900 0.394 0.000 1.168 149 G CA -0.627 44.744 45.100 0.453 0.000 0.936 149 G HN 1.575 nan 8.290 nan 0.000 0.479 150 F N -0.917 119.126 119.950 0.155 0.000 2.773 150 F HA 0.631 5.158 4.527 0.000 0.000 0.314 150 F C -1.198 174.608 175.800 0.010 0.000 1.160 150 F CA -1.541 56.446 58.000 -0.022 0.000 0.920 150 F CB 1.366 40.249 39.000 -0.195 0.000 1.323 150 F HN 0.361 nan 8.300 nan 0.000 0.457 151 N N 0.835 119.486 118.700 -0.082 0.000 2.262 151 N HA 0.668 5.408 4.740 0.000 0.000 0.295 151 N C -1.741 173.423 175.510 -0.577 0.000 1.161 151 N CA -0.529 52.288 53.050 -0.387 0.000 0.767 151 N CB 3.020 41.371 38.487 -0.226 0.000 1.499 151 N HN 0.635 nan 8.380 nan 0.000 0.476 152 I N 1.018 120.794 120.570 -1.323 0.000 2.436 152 I HA 0.263 4.433 4.170 0.000 0.000 0.289 152 I C -0.873 174.880 176.117 -0.606 0.000 1.010 152 I CA -0.694 60.166 61.300 -0.733 0.000 1.098 152 I CB 1.862 39.575 38.000 -0.477 0.000 1.266 152 I HN 0.246 nan 8.210 nan 0.000 0.434 153 D N 7.377 127.602 120.400 -0.291 0.000 2.461 153 D HA 0.336 4.976 4.640 0.000 0.000 0.240 153 D C -0.138 176.132 176.300 -0.050 0.000 1.094 153 D CA -0.362 53.523 54.000 -0.191 0.000 0.868 153 D CB 1.517 42.257 40.800 -0.099 0.000 1.062 153 D HN 0.573 nan 8.370 nan 0.000 0.530 154 Y N 1.297 121.607 120.300 0.017 0.000 2.836 154 Y HA -0.367 4.183 4.550 0.000 0.000 0.470 154 Y C 1.006 176.906 175.900 0.000 0.000 1.158 154 Y CA 1.212 59.326 58.100 0.022 0.000 2.671 154 Y CB -0.804 37.666 38.460 0.016 0.000 1.183 154 Y HN 0.425 nan 8.280 nan 0.000 0.621 155 D N -0.541 119.964 120.400 0.176 0.000 2.599 155 D HA 0.199 4.839 4.640 0.000 0.000 0.249 155 D C -0.891 175.423 176.300 0.024 0.000 1.313 155 D CA 0.359 54.402 54.000 0.071 0.000 0.815 155 D CB 0.428 41.268 40.800 0.066 0.000 1.077 155 D HN 0.199 nan 8.370 nan 0.000 0.492 156 C N 1.694 121.005 119.300 0.017 0.000 2.295 156 C HA 0.471 4.931 4.460 0.000 0.000 0.331 156 C C 0.206 175.139 174.990 -0.095 0.000 1.280 156 C CA -0.278 58.728 59.018 -0.021 0.000 1.746 156 C CB 0.150 27.887 27.740 -0.004 0.000 2.328 156 C HN -0.055 nan 8.230 nan 0.000 0.521 157 V N 6.934 126.771 119.914 -0.128 0.000 2.385 157 V HA 0.298 4.418 4.120 0.000 0.000 0.269 157 V C 0.494 176.410 176.094 -0.297 0.000 1.043 157 V CA 0.215 62.326 62.300 -0.315 0.000 0.906 157 V CB 1.394 32.859 31.823 -0.597 0.000 0.995 157 V HN 0.962 nan 8.190 nan 0.000 0.467 158 S N 5.907 121.462 115.700 -0.241 0.000 2.466 158 S HA 0.525 4.995 4.470 0.000 0.000 0.313 158 S C -0.333 174.231 174.600 -0.059 0.000 1.078 158 S CA -0.354 57.798 58.200 -0.080 0.000 1.115 158 S CB -0.179 62.987 63.200 -0.056 0.000 1.006 158 S HN 0.450 nan 8.310 nan 0.000 0.487 159 F N 1.797 121.873 119.950 0.209 0.000 2.495 159 F HA 0.191 4.718 4.527 0.000 0.000 0.365 159 F C 1.594 177.424 175.800 0.049 0.000 1.090 159 F CA -0.694 57.391 58.000 0.142 0.000 1.235 159 F CB 0.437 39.495 39.000 0.097 0.000 1.119 159 F HN 0.690 nan 8.300 nan 0.000 0.562 160 C N 1.316 120.699 119.300 0.138 0.000 3.882 160 C HA 0.429 4.889 4.460 0.000 0.000 0.340 160 C C -0.542 174.476 174.990 0.046 0.000 1.563 160 C CA -0.751 58.285 59.018 0.029 0.000 1.870 160 C CB -1.169 26.511 27.740 -0.100 0.000 2.795 160 C HN 0.723 nan 8.230 nan 0.000 0.692 161 Y N 1.094 121.304 120.300 -0.150 0.000 2.513 161 Y HA 0.689 5.239 4.550 0.000 0.000 0.340 161 Y C -1.154 174.741 175.900 -0.009 0.000 1.055 161 Y CA -1.036 57.010 58.100 -0.089 0.000 1.020 161 Y CB 1.573 39.825 38.460 -0.347 0.000 1.301 161 Y HN 0.269 nan 8.280 nan 0.000 0.453 162 M N 5.615 124.876 119.600 -0.565 0.000 2.326 162 M HA 0.347 4.827 4.480 0.000 0.000 0.306 162 M C -1.876 173.996 176.300 -0.712 0.000 1.054 162 M CA -0.793 54.239 55.300 -0.445 0.000 0.922 162 M CB 1.089 33.490 32.600 -0.330 0.000 1.632 162 M HN 0.931 nan 8.290 nan 0.000 0.436 163 H N 3.062 121.819 119.070 -0.522 0.000 2.722 163 H HA 0.300 4.856 4.556 0.000 0.000 0.328 163 H C -0.287 174.880 175.328 -0.268 0.000 1.067 163 H CA 0.970 56.785 56.048 -0.389 0.000 1.447 163 H CB 0.586 30.085 29.762 -0.438 0.000 1.469 163 H HN 0.733 nan 8.280 nan 0.000 0.544 164 H N 3.422 122.021 119.070 -0.786 0.000 2.735 164 H HA 0.197 4.753 4.556 0.000 0.000 0.250 164 H C -0.068 175.112 175.328 -0.246 0.000 0.948 164 H CA 0.063 55.900 56.048 -0.352 0.000 1.137 164 H CB 0.838 30.570 29.762 -0.049 0.000 1.440 164 H HN 0.428 nan 8.280 nan 0.000 0.444 165 M N 0.636 120.147 119.600 -0.148 0.000 2.569 165 M HA 0.281 4.761 4.480 0.000 0.000 0.279 165 M C -0.910 175.530 176.300 0.234 0.000 1.253 165 M CA -0.557 54.775 55.300 0.053 0.000 0.867 165 M CB 3.125 35.804 32.600 0.132 0.000 1.727 165 M HN 0.029 nan 8.290 nan 0.000 0.467 166 E N 1.517 121.856 120.200 0.231 0.000 2.183 166 E HA 0.722 5.072 4.350 0.000 0.000 0.271 166 E C -1.552 175.086 176.600 0.063 0.000 0.919 166 E CA -0.494 56.059 56.400 0.254 0.000 0.781 166 E CB 1.777 31.661 29.700 0.306 0.000 1.140 166 E HN 0.599 nan 8.360 nan 0.000 0.402 167 L N 4.890 126.093 121.223 -0.034 0.000 2.400 167 L HA 0.356 4.696 4.340 0.000 0.000 0.264 167 L C -1.606 175.244 176.870 -0.034 0.000 1.061 167 L CA -2.044 52.759 54.840 -0.062 0.000 0.799 167 L CB 0.618 42.592 42.059 -0.141 0.000 1.240 167 L HN 0.558 nan 8.230 nan 0.000 0.461 168 P HA -0.166 nan 4.420 nan 0.000 0.216 168 P C 1.121 178.413 177.300 -0.013 0.000 1.150 168 P CA 1.342 64.441 63.100 -0.002 0.000 0.843 168 P CB -0.040 31.666 31.700 0.010 0.000 0.787 169 T N -5.468 109.069 114.554 -0.027 0.000 3.148 169 T HA 0.315 4.665 4.350 0.000 0.000 0.253 169 T C 1.506 176.169 174.700 -0.063 0.000 1.134 169 T CA 0.443 62.522 62.100 -0.035 0.000 1.051 169 T CB -0.814 68.037 68.868 -0.029 0.000 0.959 169 T HN 0.267 nan 8.240 nan 0.000 0.525 170 G N 0.838 109.586 108.800 -0.086 0.000 2.176 170 G HA2 -0.253 3.707 3.960 0.000 0.000 0.253 170 G HA3 -0.253 3.707 3.960 0.000 0.000 0.253 170 G C 0.207 174.898 174.900 -0.348 0.000 0.979 170 G CA 0.133 45.154 45.100 -0.130 0.000 0.641 170 G HN 1.323 nan 8.290 nan 0.000 0.530 171 V N -2.304 117.416 119.914 -0.325 0.000 3.295 171 V HA 0.903 5.023 4.120 0.000 0.000 0.308 171 V C 0.335 176.113 176.094 -0.527 0.000 1.068 171 V CA -0.930 61.124 62.300 -0.410 0.000 1.062 171 V CB 1.179 32.912 31.823 -0.150 0.000 1.162 171 V HN 0.368 nan 8.190 nan 0.000 0.456 172 H N 0.114 119.285 119.070 0.170 0.000 2.731 172 H HA 0.900 5.457 4.556 0.000 0.000 0.368 172 H C -0.120 175.387 175.328 0.298 0.000 1.168 172 H CA 0.076 56.317 56.048 0.321 0.000 1.181 172 H CB 1.889 31.974 29.762 0.539 0.000 1.743 172 H HN 1.153 nan 8.280 nan 0.000 0.547 173 A N 1.008 124.111 122.820 0.473 0.000 2.435 173 A HA 0.836 5.156 4.320 0.000 0.000 0.304 173 A C -0.292 177.608 177.584 0.527 0.000 1.064 173 A CA 0.005 52.295 52.037 0.422 0.000 0.727 173 A CB 1.578 20.582 19.000 0.007 0.000 1.284 173 A HN 0.893 nan 8.150 nan 0.000 0.415 174 G N -0.604 108.478 108.800 0.470 0.000 2.634 174 G HA2 0.765 4.725 3.960 0.000 0.000 0.309 174 G HA3 0.765 4.725 3.960 0.000 0.000 0.309 174 G C -0.469 174.113 174.900 -0.531 0.000 1.299 174 G CA 0.342 45.299 45.100 -0.239 0.000 0.798 174 G HN 1.569 nan 8.290 nan 0.000 0.490 175 T N -1.802 112.293 114.554 -0.766 0.000 2.910 175 T HA 0.664 5.014 4.350 0.000 0.000 0.287 175 T C -0.458 174.007 174.700 -0.392 0.000 1.050 175 T CA -0.124 61.556 62.100 -0.701 0.000 1.011 175 T CB 1.913 70.245 68.868 -0.892 0.000 1.195 175 T HN 0.750 nan 8.240 nan 0.000 0.540 176 D N 0.290 120.383 120.400 -0.512 0.000 2.447 176 D HA 0.166 4.806 4.640 0.000 0.000 0.265 176 D C 0.961 177.041 176.300 -0.366 0.000 1.250 176 D CA -1.031 52.782 54.000 -0.311 0.000 1.046 176 D CB 0.155 40.749 40.800 -0.344 0.000 1.095 176 D HN 0.293 nan 8.370 nan 0.000 0.555 177 L N -0.397 120.554 121.223 -0.453 0.000 2.627 177 L HA 0.097 4.437 4.340 0.000 0.000 0.232 177 L C 0.954 177.453 176.870 -0.619 0.000 1.150 177 L CA 0.821 55.180 54.840 -0.801 0.000 0.917 177 L CB -1.066 39.968 42.059 -1.709 0.000 1.104 177 L HN 0.505 nan 8.230 nan 0.000 0.445 178 E N -0.671 119.338 120.200 -0.318 0.000 2.501 178 E HA 0.171 4.521 4.350 0.000 0.000 0.201 178 E C 1.249 177.759 176.600 -0.151 0.000 1.016 178 E CA 0.404 56.719 56.400 -0.142 0.000 0.920 178 E CB 0.594 30.255 29.700 -0.065 0.000 1.023 178 E HN 0.450 nan 8.360 nan 0.000 0.474 179 G N 2.936 111.597 108.800 -0.232 0.000 2.159 179 G HA2 -0.332 3.629 3.960 0.000 0.000 0.256 179 G HA3 -0.332 3.629 3.960 0.000 0.000 0.256 179 G C 0.263 174.999 174.900 -0.274 0.000 0.977 179 G CA 0.558 45.516 45.100 -0.237 0.000 0.652 179 G HN 0.211 nan 8.290 nan 0.000 0.531 180 K N 0.306 120.535 120.400 -0.285 0.000 2.248 180 K HA 0.574 4.894 4.320 0.000 0.000 0.281 180 K C 0.090 176.478 176.600 -0.354 0.000 1.054 180 K CA -0.912 55.231 56.287 -0.239 0.000 0.903 180 K CB 0.157 32.537 32.500 -0.201 0.000 1.077 180 K HN -0.037 nan 8.250 nan 0.000 0.474 181 F N 3.212 122.998 119.950 -0.273 0.000 2.553 181 F HA 0.021 4.548 4.527 0.000 0.000 0.356 181 F C 0.213 175.898 175.800 -0.193 0.000 1.142 181 F CA 0.484 58.362 58.000 -0.204 0.000 1.322 181 F CB 0.370 39.324 39.000 -0.077 0.000 1.126 181 F HN 0.454 nan 8.300 nan 0.000 0.599 182 Y N 1.751 122.201 120.300 0.251 0.000 2.336 182 Y HA 0.460 5.010 4.550 0.000 0.000 0.335 182 Y C 0.793 176.856 175.900 0.272 0.000 1.046 182 Y CA 0.349 58.589 58.100 0.232 0.000 1.198 182 Y CB 0.741 39.403 38.460 0.336 0.000 1.182 182 Y HN 0.862 nan 8.280 nan 0.000 0.502 183 G N 4.161 112.942 108.800 -0.032 0.000 2.728 183 G HA2 -0.191 3.769 3.960 0.000 0.000 0.294 183 G HA3 -0.191 3.769 3.960 0.000 0.000 0.294 183 G C -2.317 172.350 174.900 -0.388 0.000 1.342 183 G CA -0.679 44.221 45.100 -0.333 0.000 0.866 183 G HN 0.519 nan 8.290 nan 0.000 0.534 184 P HA 0.263 nan 4.420 nan 0.000 0.255 184 P C 0.180 177.128 177.300 -0.587 0.000 1.301 184 P CA 0.039 62.807 63.100 -0.553 0.000 0.817 184 P CB -0.154 31.264 31.700 -0.469 0.000 1.259 185 F N 1.277 121.123 119.950 -0.174 0.000 2.406 185 F HA 0.272 4.799 4.527 0.000 0.000 0.327 185 F C 1.322 176.607 175.800 -0.858 0.000 1.153 185 F CA -0.804 56.958 58.000 -0.397 0.000 1.218 185 F CB 0.252 39.078 39.000 -0.289 0.000 1.215 185 F HN -0.221 nan 8.300 nan 0.000 0.570 186 V N -1.688 117.891 119.914 -0.559 0.000 3.040 186 V HA 0.540 4.661 4.120 0.000 0.000 0.312 186 V C -1.022 174.828 176.094 -0.407 0.000 1.115 186 V CA -1.179 60.776 62.300 -0.576 0.000 0.998 186 V CB 2.019 33.722 31.823 -0.201 0.000 1.042 186 V HN 0.695 nan 8.190 nan 0.000 0.433 187 D N 1.728 122.061 120.400 -0.111 0.000 2.741 187 D HA 0.357 4.997 4.640 0.000 0.000 0.233 187 D C 0.150 176.580 176.300 0.216 0.000 1.160 187 D CA -0.266 53.846 54.000 0.186 0.000 1.003 187 D CB -0.306 40.756 40.800 0.437 0.000 1.064 187 D HN 0.872 nan 8.370 nan 0.000 0.503 188 R N -1.105 119.447 120.500 0.087 0.000 2.680 188 R HA 0.450 4.790 4.340 0.000 0.000 0.269 188 R C -1.050 175.258 176.300 0.013 0.000 1.026 188 R CA -1.111 55.025 56.100 0.060 0.000 0.889 188 R CB 0.686 31.020 30.300 0.058 0.000 1.241 188 R HN -0.115 nan 8.270 nan 0.000 0.463 189 Q N 2.013 121.812 119.800 -0.002 0.000 2.324 189 Q HA 0.231 4.571 4.340 0.000 0.000 0.257 189 Q C -0.687 175.314 176.000 0.001 0.000 1.080 189 Q CA 0.475 56.275 55.803 -0.005 0.000 0.907 189 Q CB 0.700 29.430 28.738 -0.013 0.000 1.274 189 Q HN 0.784 nan 8.270 nan 0.000 0.434 190 T N -0.829 113.729 114.554 0.008 0.000 2.645 190 T HA 0.750 5.100 4.350 0.000 0.000 0.273 190 T C 0.290 175.002 174.700 0.020 0.000 0.960 190 T CA -0.340 61.766 62.100 0.011 0.000 1.051 190 T CB 0.782 69.657 68.868 0.011 0.000 1.366 190 T HN 0.316 nan 8.240 nan 0.000 0.536 191 A N 0.311 123.145 122.820 0.022 0.000 2.337 191 A HA 0.264 4.585 4.320 0.000 0.000 0.227 191 A C 1.051 178.664 177.584 0.048 0.000 1.259 191 A CA -0.410 51.644 52.037 0.029 0.000 0.870 191 A CB -1.145 17.868 19.000 0.022 0.000 0.927 191 A HN 0.796 nan 8.150 nan 0.000 0.497 192 Q N -0.356 119.483 119.800 0.066 0.000 2.333 192 Q HA 0.408 4.748 4.340 0.000 0.000 0.299 192 Q C -0.110 175.979 176.000 0.148 0.000 1.067 192 Q CA 0.611 56.488 55.803 0.123 0.000 0.943 192 Q CB 0.301 29.151 28.738 0.187 0.000 1.233 192 Q HN 0.419 nan 8.270 nan 0.000 0.401 193 A N 1.556 124.494 122.820 0.198 0.000 2.539 193 A HA 0.729 5.049 4.320 0.000 0.000 0.296 193 A C -0.913 176.851 177.584 0.300 0.000 1.073 193 A CA -0.492 51.651 52.037 0.177 0.000 0.700 193 A CB 1.604 20.664 19.000 0.100 0.000 1.296 193 A HN 1.003 nan 8.150 nan 0.000 0.405 194 A N 0.669 123.630 122.820 0.236 0.000 2.511 194 A HA 0.519 4.839 4.320 0.000 0.000 0.242 194 A C 0.947 178.657 177.584 0.211 0.000 1.069 194 A CA 0.576 52.795 52.037 0.304 0.000 0.763 194 A CB -0.355 18.736 19.000 0.152 0.000 1.001 194 A HN 1.959 nan 8.150 nan 0.000 0.498 195 G N 0.915 109.844 108.800 0.216 0.000 2.621 195 G HA2 0.453 4.413 3.960 0.000 0.000 0.271 195 G HA3 0.453 4.413 3.960 0.000 0.000 0.271 195 G C 0.530 175.484 174.900 0.089 0.000 1.236 195 G CA 0.265 45.438 45.100 0.121 0.000 0.958 195 G HN 1.324 nan 8.290 nan 0.000 0.512 196 T N -1.320 113.268 114.554 0.057 0.000 2.928 196 T HA 0.261 4.611 4.350 0.000 0.000 0.305 196 T C -0.191 174.527 174.700 0.029 0.000 1.035 196 T CA -0.247 61.876 62.100 0.038 0.000 1.145 196 T CB 1.344 70.228 68.868 0.027 0.000 0.963 196 T HN 0.413 nan 8.240 nan 0.000 0.545 197 D N 0.632 121.040 120.400 0.013 0.000 2.440 197 D HA 0.636 5.276 4.640 0.000 0.000 0.258 197 D C -0.372 175.915 176.300 -0.022 0.000 1.092 197 D CA -0.321 53.674 54.000 -0.009 0.000 1.016 197 D CB 1.718 42.507 40.800 -0.019 0.000 1.141 197 D HN 0.752 nan 8.370 nan 0.000 0.552 198 T N -0.240 114.285 114.554 -0.047 0.000 2.883 198 T HA 0.423 4.773 4.350 0.000 0.000 0.301 198 T C -0.663 173.955 174.700 -0.137 0.000 1.158 198 T CA -0.731 61.333 62.100 -0.060 0.000 1.007 198 T CB 1.526 70.378 68.868 -0.027 0.000 1.186 198 T HN 0.221 nan 8.240 nan 0.000 0.499 199 T N 1.923 116.327 114.554 -0.250 0.000 2.897 199 T HA 0.389 4.739 4.350 0.000 0.000 0.294 199 T C 0.522 174.995 174.700 -0.379 0.000 1.004 199 T CA -0.342 61.492 62.100 -0.443 0.000 1.106 199 T CB 0.031 68.325 68.868 -0.956 0.000 0.949 199 T HN 0.385 nan 8.240 nan 0.000 0.520 200 I N 3.848 124.252 120.570 -0.278 0.000 2.293 200 I HA 0.052 4.223 4.170 0.000 0.000 0.299 200 I C 1.738 177.782 176.117 -0.123 0.000 1.153 200 I CA -0.233 60.971 61.300 -0.159 0.000 1.302 200 I CB 0.067 37.993 38.000 -0.123 0.000 1.460 200 I HN 0.742 nan 8.210 nan 0.000 0.552 201 T N 4.769 119.303 114.554 -0.033 0.000 2.665 201 T HA -0.234 4.116 4.350 0.000 0.000 0.268 201 T C 1.849 176.590 174.700 0.068 0.000 1.035 201 T CA 1.492 63.689 62.100 0.161 0.000 1.151 201 T CB -0.121 68.953 68.868 0.343 0.000 0.862 201 T HN 0.524 nan 8.240 nan 0.000 0.438 202 L N 1.891 123.055 121.223 -0.098 0.000 2.042 202 L HA -0.098 4.243 4.340 0.000 0.000 0.210 202 L C 1.862 178.734 176.870 0.003 0.000 1.076 202 L CA 1.776 56.530 54.840 -0.143 0.000 0.749 202 L CB -0.841 40.978 42.059 -0.400 0.000 0.893 202 L HN 0.101 nan 8.230 nan 0.000 0.432 203 N N -0.770 117.935 118.700 0.008 0.000 2.188 203 N HA -0.114 4.627 4.740 0.000 0.000 0.184 203 N C 1.883 177.479 175.510 0.143 0.000 1.018 203 N CA 1.573 54.673 53.050 0.082 0.000 0.858 203 N CB -0.532 37.973 38.487 0.030 0.000 0.989 203 N HN 0.274 nan 8.380 nan 0.000 0.426 204 V N 1.455 121.432 119.914 0.106 0.000 2.343 204 V HA -0.171 3.949 4.120 0.000 0.000 0.247 204 V C 2.300 178.535 176.094 0.237 0.000 1.051 204 V CA 1.225 63.631 62.300 0.177 0.000 1.036 204 V CB -0.569 31.387 31.823 0.222 0.000 0.654 204 V HN 0.233 nan 8.190 nan 0.000 0.451 205 L N 0.084 121.406 121.223 0.165 0.000 2.046 205 L HA -0.161 4.179 4.340 0.000 0.000 0.208 205 L C 2.748 179.747 176.870 0.215 0.000 1.077 205 L CA 1.551 56.462 54.840 0.119 0.000 0.747 205 L CB -0.832 41.290 42.059 0.105 0.000 0.896 205 L HN 0.356 nan 8.230 nan 0.000 0.432 206 A N -0.516 122.458 122.820 0.256 0.000 1.908 206 A HA -0.289 4.031 4.320 0.000 0.000 0.218 206 A C 2.027 179.755 177.584 0.240 0.000 1.181 206 A CA 1.817 54.023 52.037 0.281 0.000 0.627 206 A CB -1.107 18.031 19.000 0.230 0.000 0.818 206 A HN 0.657 nan 8.150 nan 0.000 0.445 207 W N 0.499 121.792 121.300 -0.012 0.000 2.388 207 W HA -0.066 4.594 4.660 0.000 0.000 0.294 207 W C 1.651 178.006 176.519 -0.275 0.000 1.212 207 W CA 1.547 58.783 57.345 -0.181 0.000 1.271 207 W CB -0.223 29.189 29.460 -0.079 0.000 1.126 207 W HN 0.237 nan 8.180 nan 0.000 0.535 208 L N -0.554 120.565 121.223 -0.173 0.000 2.083 208 L HA -0.247 4.093 4.340 0.000 0.000 0.209 208 L C 2.252 178.907 176.870 -0.358 0.000 1.083 208 L CA 1.357 55.877 54.840 -0.532 0.000 0.752 208 L CB -1.015 40.771 42.059 -0.456 0.000 0.899 208 L HN 0.026 nan 8.230 nan 0.000 0.433 209 Y N -0.327 119.883 120.300 -0.149 0.000 2.242 209 Y HA -0.240 4.310 4.550 0.000 0.000 0.291 209 Y C 2.655 178.435 175.900 -0.199 0.000 1.137 209 Y CA 1.021 59.052 58.100 -0.115 0.000 1.181 209 Y CB -0.318 38.102 38.460 -0.067 0.000 0.989 209 Y HN 0.151 nan 8.280 nan 0.000 0.527 210 A N 0.087 122.799 122.820 -0.180 0.000 1.940 210 A HA -0.200 4.120 4.320 0.000 0.000 0.219 210 A C 2.386 179.699 177.584 -0.451 0.000 1.176 210 A CA 1.757 53.554 52.037 -0.399 0.000 0.631 210 A CB -1.170 17.320 19.000 -0.850 0.000 0.814 210 A HN 0.432 nan 8.150 nan 0.000 0.446 211 A N -0.651 121.847 122.820 -0.536 0.000 1.902 211 A HA 0.013 4.334 4.320 0.000 0.000 0.217 211 A C 2.217 179.709 177.584 -0.153 0.000 1.181 211 A CA 1.765 53.558 52.037 -0.407 0.000 0.623 211 A CB -0.825 17.871 19.000 -0.506 0.000 0.818 211 A HN 0.385 nan 8.150 nan 0.000 0.443 212 V N 0.489 120.351 119.914 -0.088 0.000 2.358 212 V HA -0.203 3.917 4.120 0.000 0.000 0.246 212 V C 2.394 178.458 176.094 -0.051 0.000 1.047 212 V CA 1.489 63.740 62.300 -0.082 0.000 1.035 212 V CB -0.605 31.174 31.823 -0.072 0.000 0.658 212 V HN 0.499 nan 8.190 nan 0.000 0.452 213 I N 0.940 121.489 120.570 -0.035 0.000 2.264 213 I HA -0.186 3.984 4.170 0.000 0.000 0.248 213 I C 1.846 177.984 176.117 0.036 0.000 1.111 213 I CA 1.608 62.908 61.300 0.001 0.000 1.382 213 I CB -1.338 36.653 38.000 -0.015 0.000 1.060 213 I HN 0.382 nan 8.210 nan 0.000 0.418 214 N N 0.603 119.299 118.700 -0.007 0.000 2.461 214 N HA 0.090 4.830 4.740 0.000 0.000 0.188 214 N C 1.309 176.922 175.510 0.173 0.000 1.134 214 N CA 0.928 54.016 53.050 0.063 0.000 0.878 214 N CB 0.312 38.787 38.487 -0.020 0.000 0.972 214 N HN 0.482 nan 8.380 nan 0.000 0.456 215 G N -0.467 108.375 108.800 0.070 0.000 2.184 215 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 215 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 215 G C -0.531 174.268 174.900 -0.168 0.000 0.995 215 G CA -0.220 44.820 45.100 -0.099 0.000 0.651 215 G HN 0.361 nan 8.290 nan 0.000 0.511 216 D N -0.202 120.140 120.400 -0.097 0.000 2.308 216 D HA 0.684 5.324 4.640 0.000 0.000 0.242 216 D C 1.140 177.278 176.300 -0.270 0.000 1.059 216 D CA -0.642 53.311 54.000 -0.078 0.000 0.830 216 D CB 0.798 41.645 40.800 0.077 0.000 1.161 216 D HN 0.246 nan 8.370 nan 0.000 0.494 217 R N 2.818 123.089 120.500 -0.382 0.000 2.549 217 R HA 0.118 4.458 4.340 0.000 0.000 0.344 217 R C 1.578 177.426 176.300 -0.753 0.000 0.979 217 R CA -0.399 55.274 56.100 -0.712 0.000 1.140 217 R CB 0.390 30.433 30.300 -0.427 0.000 1.377 217 R HN 0.600 nan 8.270 nan 0.000 0.541 218 W N 1.472 122.470 121.300 -0.503 0.000 2.331 218 W HA -0.237 4.423 4.660 0.000 0.000 0.291 218 W C 0.568 176.933 176.519 -0.257 0.000 1.214 218 W CA 0.945 58.120 57.345 -0.284 0.000 1.228 218 W CB -0.674 28.729 29.460 -0.095 0.000 1.135 218 W HN 0.064 nan 8.180 nan 0.000 0.537 219 F N 0.417 119.862 119.950 -0.840 0.000 2.797 219 F HA 0.406 4.933 4.527 0.000 0.000 0.302 219 F C 1.020 176.583 175.800 -0.394 0.000 1.130 219 F CA -0.839 56.637 58.000 -0.873 0.000 1.387 219 F CB -1.361 36.793 39.000 -1.411 0.000 1.107 219 F HN -0.328 nan 8.300 nan 0.000 0.577 220 L N 2.159 123.005 121.223 -0.628 0.000 2.472 220 L HA 0.226 4.567 4.340 0.000 0.000 0.260 220 L C -0.228 176.547 176.870 -0.158 0.000 1.209 220 L CA -0.515 54.126 54.840 -0.333 0.000 0.817 220 L CB 0.492 42.316 42.059 -0.393 0.000 1.106 220 L HN 0.367 nan 8.230 nan 0.000 0.479 221 N N -0.862 117.780 118.700 -0.098 0.000 2.972 221 N HA 0.268 5.008 4.740 0.000 0.000 0.262 221 N C -0.283 175.121 175.510 -0.177 0.000 1.478 221 N CA -1.148 51.852 53.050 -0.084 0.000 0.841 221 N CB 0.739 39.275 38.487 0.082 0.000 1.512 221 N HN 0.458 nan 8.380 nan 0.000 0.548 222 R N -0.936 119.326 120.500 -0.397 0.000 2.313 222 R HA 0.295 4.635 4.340 0.000 0.000 0.199 222 R C -0.487 175.517 176.300 -0.494 0.000 0.958 222 R CA 0.152 55.962 56.100 -0.484 0.000 1.047 222 R CB -0.608 29.333 30.300 -0.597 0.000 0.955 222 R HN 0.337 nan 8.270 nan 0.000 0.481 223 F N -0.057 119.886 119.950 -0.013 0.000 2.411 223 F HA 0.466 4.993 4.527 0.000 0.000 0.324 223 F C 0.899 176.700 175.800 0.001 0.000 1.086 223 F CA -0.798 57.202 58.000 -0.002 0.000 1.028 223 F CB 1.518 40.522 39.000 0.007 0.000 1.284 223 F HN -0.219 nan 8.300 nan 0.000 0.501 224 T N -1.105 113.592 114.554 0.238 0.000 2.804 224 T HA 0.609 4.959 4.350 0.000 0.000 0.290 224 T C -1.145 173.633 174.700 0.129 0.000 1.099 224 T CA -0.345 61.835 62.100 0.134 0.000 1.011 224 T CB 1.863 70.782 68.868 0.085 0.000 1.291 224 T HN 0.760 nan 8.240 nan 0.000 0.523 225 T N 0.390 115.004 114.554 0.100 0.000 2.821 225 T HA 0.646 4.996 4.350 0.000 0.000 0.306 225 T C -0.734 174.022 174.700 0.092 0.000 1.313 225 T CA -0.248 61.915 62.100 0.105 0.000 1.012 225 T CB 1.304 70.264 68.868 0.153 0.000 1.298 225 T HN 0.983 nan 8.240 nan 0.000 0.502 226 T N 1.199 115.810 114.554 0.095 0.000 2.902 226 T HA 0.463 4.813 4.350 0.000 0.000 0.280 226 T C 1.545 176.318 174.700 0.122 0.000 0.992 226 T CA -0.703 61.447 62.100 0.084 0.000 1.015 226 T CB 1.000 69.909 68.868 0.069 0.000 1.044 226 T HN 0.608 nan 8.240 nan 0.000 0.520 227 L N 0.891 122.176 121.223 0.104 0.000 2.046 227 L HA -0.063 4.277 4.340 0.000 0.000 0.208 227 L C 2.412 179.389 176.870 0.178 0.000 1.077 227 L CA 1.731 56.654 54.840 0.138 0.000 0.747 227 L CB -0.573 41.540 42.059 0.090 0.000 0.896 227 L HN 0.773 nan 8.230 nan 0.000 0.432 228 N N -0.132 118.639 118.700 0.118 0.000 2.120 228 N HA -0.207 4.533 4.740 0.000 0.000 0.188 228 N C 1.436 177.001 175.510 0.093 0.000 1.024 228 N CA 1.610 54.718 53.050 0.097 0.000 0.852 228 N CB -0.023 38.502 38.487 0.063 0.000 1.003 228 N HN 0.357 nan 8.380 nan 0.000 0.424 229 D N -0.787 119.669 120.400 0.095 0.000 2.178 229 D HA -0.118 4.522 4.640 0.000 0.000 0.202 229 D C 1.501 177.845 176.300 0.072 0.000 0.974 229 D CA 0.428 54.468 54.000 0.066 0.000 0.841 229 D CB -0.268 40.566 40.800 0.057 0.000 0.953 229 D HN 0.292 nan 8.370 nan 0.000 0.478 230 F N 1.956 121.921 119.950 0.024 0.000 2.146 230 F HA -0.125 4.402 4.527 0.000 0.000 0.298 230 F C 1.782 177.605 175.800 0.038 0.000 1.096 230 F CA 1.056 59.070 58.000 0.024 0.000 1.275 230 F CB -0.160 38.861 39.000 0.035 0.000 1.008 230 F HN -0.171 nan 8.300 nan 0.000 0.480 231 N N 0.859 119.616 118.700 0.095 0.000 2.364 231 N HA -0.129 4.611 4.740 0.000 0.000 0.183 231 N C 1.957 177.429 175.510 -0.063 0.000 1.022 231 N CA 1.149 54.215 53.050 0.027 0.000 0.883 231 N CB -0.417 38.155 38.487 0.142 0.000 0.965 231 N HN 0.386 nan 8.380 nan 0.000 0.438 232 L N -0.179 121.007 121.223 -0.063 0.000 2.093 232 L HA -0.076 4.264 4.340 0.000 0.000 0.208 232 L C 2.047 178.856 176.870 -0.102 0.000 1.085 232 L CA 0.642 55.446 54.840 -0.059 0.000 0.755 232 L CB -0.256 41.780 42.059 -0.038 0.000 0.904 232 L HN -0.030 nan 8.230 nan 0.000 0.435 233 V N -0.102 119.705 119.914 -0.180 0.000 2.453 233 V HA -0.215 3.905 4.120 0.000 0.000 0.247 233 V C 2.731 178.730 176.094 -0.159 0.000 1.048 233 V CA 1.584 63.789 62.300 -0.157 0.000 1.049 233 V CB -0.764 30.905 31.823 -0.256 0.000 0.672 233 V HN 0.448 nan 8.190 nan 0.000 0.457 234 A N -0.547 122.054 122.820 -0.365 0.000 1.908 234 A HA -0.263 4.057 4.320 0.000 0.000 0.218 234 A C 2.274 179.871 177.584 0.023 0.000 1.181 234 A CA 2.266 54.193 52.037 -0.183 0.000 0.627 234 A CB -0.507 18.420 19.000 -0.122 0.000 0.818 234 A HN 0.467 nan 8.150 nan 0.000 0.445 235 M N -0.962 118.630 119.600 -0.013 0.000 2.117 235 M HA -0.176 4.304 4.480 0.000 0.000 0.262 235 M C 2.300 178.581 176.300 -0.031 0.000 1.065 235 M CA 2.072 57.374 55.300 0.004 0.000 1.114 235 M CB -0.249 32.345 32.600 -0.010 0.000 1.361 235 M HN 0.537 nan 8.290 nan 0.000 0.408 236 K N -0.262 120.082 120.400 -0.093 0.000 2.148 236 K HA -0.172 4.148 4.320 0.000 0.000 0.204 236 K C 0.671 177.053 176.600 -0.363 0.000 1.050 236 K CA 1.406 57.544 56.287 -0.249 0.000 0.942 236 K CB 0.060 32.346 32.500 -0.356 0.000 0.724 236 K HN 0.335 nan 8.250 nan 0.000 0.446 237 Y N 0.461 120.744 120.300 -0.027 0.000 2.571 237 Y HA 0.163 4.713 4.550 0.000 0.000 0.275 237 Y C 0.001 176.012 175.900 0.184 0.000 1.179 237 Y CA -0.351 57.771 58.100 0.038 0.000 1.242 237 Y CB 0.239 38.661 38.460 -0.063 0.000 1.126 237 Y HN 0.179 nan 8.280 nan 0.000 0.524 238 N N 0.315 119.144 118.700 0.214 0.000 2.738 238 N HA -0.273 4.467 4.740 0.000 0.000 0.249 238 N C -1.571 174.083 175.510 0.239 0.000 1.047 238 N CA 0.444 53.599 53.050 0.176 0.000 0.707 238 N CB -1.601 36.949 38.487 0.105 0.000 0.937 238 N HN 0.299 nan 8.380 nan 0.000 0.545 239 Y N 0.402 120.742 120.300 0.067 0.000 2.420 239 Y HA 0.408 4.958 4.550 0.000 0.000 0.334 239 Y C 1.012 176.966 175.900 0.091 0.000 1.094 239 Y CA -0.928 57.221 58.100 0.081 0.000 1.126 239 Y CB 1.050 39.570 38.460 0.099 0.000 1.217 239 Y HN 0.095 nan 8.280 nan 0.000 0.462 240 E N 4.128 124.435 120.200 0.178 0.000 2.398 240 E HA 0.120 4.470 4.350 0.000 0.000 0.263 240 E C -2.374 174.386 176.600 0.268 0.000 1.046 240 E CA -1.676 54.830 56.400 0.177 0.000 0.908 240 E CB 0.124 29.911 29.700 0.144 0.000 0.963 240 E HN 0.290 nan 8.360 nan 0.000 0.431 241 P HA -0.054 nan 4.420 nan 0.000 0.266 241 P C -0.709 176.787 177.300 0.326 0.000 1.195 241 P CA -0.123 63.127 63.100 0.250 0.000 0.768 241 P CB 0.397 32.193 31.700 0.159 0.000 0.838 242 L N 3.764 125.219 121.223 0.386 0.000 2.349 242 L HA 0.448 4.788 4.340 0.000 0.000 0.275 242 L C 0.242 177.219 176.870 0.178 0.000 1.115 242 L CA 0.587 55.632 54.840 0.341 0.000 0.820 242 L CB 0.369 42.547 42.059 0.198 0.000 1.135 242 L HN 0.481 nan 8.230 nan 0.000 0.445 243 T N 0.668 115.247 114.554 0.042 0.000 2.942 243 T HA 0.311 4.661 4.350 0.000 0.000 0.289 243 T C 0.499 175.163 174.700 -0.060 0.000 1.044 243 T CA -0.455 61.577 62.100 -0.114 0.000 1.023 243 T CB 1.452 70.100 68.868 -0.365 0.000 1.123 243 T HN 0.599 nan 8.240 nan 0.000 0.512 244 Q N 0.279 120.054 119.800 -0.041 0.000 2.170 244 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 244 Q C 1.405 177.402 176.000 -0.005 0.000 0.976 244 Q CA 1.980 57.779 55.803 -0.007 0.000 0.858 244 Q CB -0.708 28.029 28.738 -0.001 0.000 0.907 244 Q HN 0.767 nan 8.270 nan 0.000 0.433 245 D N -0.905 119.462 120.400 -0.054 0.000 2.144 245 D HA -0.158 4.483 4.640 0.000 0.000 0.199 245 D C 1.588 177.939 176.300 0.085 0.000 0.984 245 D CA 1.175 55.167 54.000 -0.013 0.000 0.834 245 D CB -0.204 40.564 40.800 -0.052 0.000 0.955 245 D HN 0.425 nan 8.370 nan 0.000 0.465 246 H N -0.088 119.006 119.070 0.041 0.000 2.353 246 H HA -0.015 4.542 4.556 0.000 0.000 0.300 246 H C 2.389 177.736 175.328 0.031 0.000 1.090 246 H CA 0.468 56.541 56.048 0.043 0.000 1.327 246 H CB -0.630 29.161 29.762 0.048 0.000 1.383 246 H HN 0.024 nan 8.280 nan 0.000 0.508 247 V N 1.343 121.346 119.914 0.148 0.000 2.295 247 V HA -0.227 3.893 4.120 0.000 0.000 0.246 247 V C 2.006 178.134 176.094 0.057 0.000 1.049 247 V CA 2.076 64.424 62.300 0.079 0.000 1.024 247 V CB -0.340 31.511 31.823 0.047 0.000 0.648 247 V HN 0.346 nan 8.190 nan 0.000 0.447 248 D N -0.021 120.413 120.400 0.055 0.000 2.117 248 D HA -0.130 4.510 4.640 0.000 0.000 0.197 248 D C 2.026 178.351 176.300 0.041 0.000 0.987 248 D CA 1.314 55.337 54.000 0.040 0.000 0.829 248 D CB -0.265 40.558 40.800 0.038 0.000 0.961 248 D HN 0.407 nan 8.370 nan 0.000 0.460 249 I N 0.407 121.019 120.570 0.070 0.000 2.361 249 I HA -0.209 3.961 4.170 0.000 0.000 0.251 249 I C 1.976 178.109 176.117 0.027 0.000 1.133 249 I CA 0.662 62.003 61.300 0.068 0.000 1.413 249 I CB -0.035 38.032 38.000 0.112 0.000 1.073 249 I HN -0.032 nan 8.210 nan 0.000 0.424 250 L N 0.318 121.548 121.223 0.011 0.000 2.610 250 L HA 0.041 4.381 4.340 0.000 0.000 0.232 250 L C 2.412 179.188 176.870 -0.156 0.000 1.149 250 L CA 0.250 55.046 54.840 -0.073 0.000 0.872 250 L CB -0.746 41.307 42.059 -0.010 0.000 0.992 250 L HN 0.265 nan 8.230 nan 0.000 0.447 251 G N 1.591 110.344 108.800 -0.078 0.000 2.514 251 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 251 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 251 G C -0.633 174.196 174.900 -0.120 0.000 1.198 251 G CA 0.769 45.820 45.100 -0.080 0.000 0.780 251 G HN 0.311 nan 8.290 nan 0.000 0.565 252 P HA -0.056 nan 4.420 nan 0.000 0.215 252 P C 2.075 179.271 177.300 -0.173 0.000 1.153 252 P CA 0.777 63.816 63.100 -0.102 0.000 0.853 252 P CB -0.133 31.528 31.700 -0.065 0.000 0.788 253 L N -1.299 119.751 121.223 -0.287 0.000 2.093 253 L HA -0.131 4.209 4.340 0.000 0.000 0.208 253 L C 2.584 179.089 176.870 -0.607 0.000 1.085 253 L CA 1.497 56.065 54.840 -0.454 0.000 0.755 253 L CB -0.980 40.694 42.059 -0.642 0.000 0.904 253 L HN 0.057 nan 8.230 nan 0.000 0.435 254 S N -0.225 115.096 115.700 -0.631 0.000 2.382 254 S HA -0.164 4.306 4.470 0.000 0.000 0.228 254 S C 2.115 176.653 174.600 -0.104 0.000 1.027 254 S CA 1.233 59.246 58.200 -0.312 0.000 0.991 254 S CB -0.027 63.082 63.200 -0.151 0.000 0.823 254 S HN 0.435 nan 8.310 nan 0.000 0.469 255 A N 0.709 123.461 122.820 -0.113 0.000 1.898 255 A HA -0.091 4.229 4.320 0.000 0.000 0.216 255 A C 2.143 179.701 177.584 -0.043 0.000 1.181 255 A CA 1.624 53.627 52.037 -0.057 0.000 0.620 255 A CB -0.860 18.109 19.000 -0.052 0.000 0.819 255 A HN 0.703 nan 8.150 nan 0.000 0.442 256 Q N -0.398 119.365 119.800 -0.061 0.000 2.224 256 Q HA -0.138 4.202 4.340 0.000 0.000 0.203 256 Q C 1.804 177.802 176.000 -0.005 0.000 0.970 256 Q CA 1.899 57.682 55.803 -0.033 0.000 0.865 256 Q CB -0.088 28.625 28.738 -0.042 0.000 0.922 256 Q HN 0.781 nan 8.270 nan 0.000 0.445 257 T N -5.469 109.095 114.554 0.017 0.000 3.022 257 T HA 0.299 4.649 4.350 0.000 0.000 0.250 257 T C 1.234 175.960 174.700 0.042 0.000 1.060 257 T CA 0.501 62.635 62.100 0.057 0.000 1.013 257 T CB 0.710 69.679 68.868 0.168 0.000 0.982 257 T HN 0.399 nan 8.240 nan 0.000 0.508 258 G N 1.772 110.593 108.800 0.035 0.000 2.148 258 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 258 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 258 G C -0.035 174.888 174.900 0.037 0.000 0.981 258 G CA 0.108 45.221 45.100 0.021 0.000 0.670 258 G HN 0.577 nan 8.290 nan 0.000 0.528 259 I N 1.381 122.012 120.570 0.102 0.000 2.330 259 I HA 0.587 4.757 4.170 0.000 0.000 0.289 259 I C 1.028 177.244 176.117 0.165 0.000 1.001 259 I CA -0.843 60.522 61.300 0.107 0.000 1.193 259 I CB 0.799 38.851 38.000 0.086 0.000 1.345 259 I HN 0.320 nan 8.210 nan 0.000 0.461 260 A N 5.957 128.829 122.820 0.087 0.000 2.531 260 A HA 0.238 4.558 4.320 0.000 0.000 0.236 260 A C 1.430 179.089 177.584 0.124 0.000 1.062 260 A CA -0.192 51.895 52.037 0.084 0.000 0.760 260 A CB 0.471 19.497 19.000 0.043 0.000 0.995 260 A HN 0.617 nan 8.150 nan 0.000 0.501 261 V N 2.871 122.863 119.914 0.131 0.000 2.282 261 V HA -0.288 3.832 4.120 0.000 0.000 0.249 261 V C 2.383 178.502 176.094 0.042 0.000 1.057 261 V CA 2.412 64.798 62.300 0.143 0.000 1.032 261 V CB -0.970 30.907 31.823 0.090 0.000 0.645 261 V HN 0.815 nan 8.190 nan 0.000 0.447 262 L N -0.243 120.991 121.223 0.020 0.000 2.275 262 L HA -0.146 4.194 4.340 0.000 0.000 0.215 262 L C 2.180 179.056 176.870 0.009 0.000 1.119 262 L CA 1.089 55.926 54.840 -0.005 0.000 0.790 262 L CB -0.616 41.454 42.059 0.017 0.000 0.919 262 L HN 0.370 nan 8.230 nan 0.000 0.443 263 D N -0.455 119.957 120.400 0.019 0.000 2.149 263 D HA -0.165 4.475 4.640 0.000 0.000 0.201 263 D C 2.045 178.336 176.300 -0.015 0.000 0.972 263 D CA 0.972 54.981 54.000 0.015 0.000 0.835 263 D CB 0.057 40.860 40.800 0.006 0.000 0.966 263 D HN 0.160 nan 8.370 nan 0.000 0.476 264 M N 0.105 119.675 119.600 -0.050 0.000 2.229 264 M HA -0.069 4.411 4.480 0.000 0.000 0.264 264 M C 1.841 178.083 176.300 -0.097 0.000 1.063 264 M CA 1.083 56.301 55.300 -0.135 0.000 1.114 264 M CB -0.355 32.052 32.600 -0.322 0.000 1.387 264 M HN -0.014 nan 8.290 nan 0.000 0.420 265 C N -0.093 119.142 119.300 -0.107 0.000 2.425 265 C HA -0.024 4.436 4.460 0.000 0.000 0.277 265 C C 2.859 177.892 174.990 0.072 0.000 1.280 265 C CA 0.934 59.848 59.018 -0.173 0.000 1.744 265 C CB -1.739 25.759 27.740 -0.403 0.000 1.989 265 C HN 0.703 nan 8.230 nan 0.000 0.491 266 A N 0.406 123.273 122.820 0.077 0.000 1.930 266 A HA 0.109 4.429 4.320 0.000 0.000 0.217 266 A C 2.347 179.995 177.584 0.107 0.000 1.175 266 A CA 1.888 54.003 52.037 0.129 0.000 0.627 266 A CB -0.747 18.343 19.000 0.151 0.000 0.815 266 A HN 0.554 nan 8.150 nan 0.000 0.443 267 A N -0.328 122.530 122.820 0.063 0.000 1.877 267 A HA -0.036 4.284 4.320 0.000 0.000 0.216 267 A C 2.116 179.717 177.584 0.029 0.000 1.186 267 A CA 1.738 53.805 52.037 0.051 0.000 0.620 267 A CB -0.627 18.402 19.000 0.049 0.000 0.822 267 A HN 0.697 nan 8.150 nan 0.000 0.443 268 L N 0.228 121.467 121.223 0.027 0.000 2.046 268 L HA -0.143 4.197 4.340 0.000 0.000 0.208 268 L C 2.285 179.150 176.870 -0.008 0.000 1.077 268 L CA 2.693 57.544 54.840 0.018 0.000 0.747 268 L CB -0.675 41.445 42.059 0.102 0.000 0.896 268 L HN 0.488 nan 8.230 nan 0.000 0.432 269 K N -0.430 120.020 120.400 0.083 0.000 2.074 269 K HA -0.291 4.029 4.320 0.000 0.000 0.209 269 K C 2.146 178.686 176.600 -0.100 0.000 1.048 269 K CA 2.061 58.324 56.287 -0.040 0.000 0.926 269 K CB -0.225 32.301 32.500 0.043 0.000 0.713 269 K HN 0.593 nan 8.250 nan 0.000 0.444 270 E N 0.474 120.657 120.200 -0.029 0.000 2.072 270 E HA -0.158 4.192 4.350 0.000 0.000 0.191 270 E C 2.135 178.712 176.600 -0.039 0.000 0.985 270 E CA 0.839 57.230 56.400 -0.016 0.000 0.801 270 E CB -0.020 29.714 29.700 0.057 0.000 0.750 270 E HN 0.339 nan 8.360 nan 0.000 0.452 271 L N 0.566 121.758 121.223 -0.053 0.000 2.083 271 L HA -0.189 4.151 4.340 0.000 0.000 0.209 271 L C 2.506 179.286 176.870 -0.150 0.000 1.083 271 L CA 0.804 55.611 54.840 -0.054 0.000 0.752 271 L CB -0.285 41.731 42.059 -0.072 0.000 0.899 271 L HN 0.261 nan 8.230 nan 0.000 0.433 272 L N -0.979 120.055 121.223 -0.315 0.000 2.093 272 L HA -0.200 4.140 4.340 0.000 0.000 0.208 272 L C 2.589 179.054 176.870 -0.675 0.000 1.085 272 L CA 1.219 55.662 54.840 -0.662 0.000 0.755 272 L CB -0.335 41.097 42.059 -1.044 0.000 0.904 272 L HN 0.345 nan 8.230 nan 0.000 0.435 273 Q N -0.548 119.043 119.800 -0.349 0.000 2.163 273 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 273 Q C 1.406 177.395 176.000 -0.018 0.000 0.954 273 Q CA 0.963 56.707 55.803 -0.098 0.000 0.851 273 Q CB 0.145 28.862 28.738 -0.034 0.000 0.928 273 Q HN 0.446 nan 8.270 nan 0.000 0.459 274 N N -0.615 118.073 118.700 -0.021 0.000 2.254 274 N HA 0.146 4.886 4.740 0.000 0.000 0.190 274 N C 0.356 175.893 175.510 0.046 0.000 1.107 274 N CA 0.918 53.986 53.050 0.030 0.000 0.869 274 N CB 1.220 39.740 38.487 0.055 0.000 0.983 274 N HN 0.244 nan 8.380 nan 0.000 0.487 275 G N 1.076 109.892 108.800 0.027 0.000 2.782 275 G HA2 -0.272 3.688 3.960 0.000 0.000 0.228 275 G HA3 -0.272 3.688 3.960 0.000 0.000 0.228 275 G C 0.249 175.229 174.900 0.134 0.000 1.372 275 G CA -0.045 45.091 45.100 0.060 0.000 0.862 275 G HN 0.159 nan 8.290 nan 0.000 0.547 276 M N 0.751 120.450 119.600 0.165 0.000 2.431 276 M HA 0.213 4.693 4.480 0.000 0.000 0.237 276 M C 1.101 177.485 176.300 0.140 0.000 1.130 276 M CA 0.053 55.525 55.300 0.288 0.000 1.002 276 M CB -0.085 32.700 32.600 0.308 0.000 1.524 276 M HN 0.578 nan 8.290 nan 0.000 0.482 277 N N 1.860 120.605 118.700 0.076 0.000 2.707 277 N HA -0.197 4.543 4.740 0.000 0.000 0.253 277 N C 0.874 176.351 175.510 -0.055 0.000 0.998 277 N CA 1.158 54.211 53.050 0.005 0.000 0.751 277 N CB -1.428 37.057 38.487 -0.002 0.000 0.920 277 N HN 0.782 nan 8.380 nan 0.000 0.539 278 G N -1.237 107.546 108.800 -0.029 0.000 2.184 278 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 278 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 278 G C 0.349 175.193 174.900 -0.092 0.000 0.975 278 G CA 0.827 45.898 45.100 -0.049 0.000 0.642 278 G HN 0.601 nan 8.290 nan 0.000 0.536 279 R N 0.054 120.462 120.500 -0.153 0.000 2.608 279 R HA 0.706 5.046 4.340 0.000 0.000 0.255 279 R C 0.368 176.665 176.300 -0.005 0.000 1.086 279 R CA 0.161 56.110 56.100 -0.252 0.000 1.125 279 R CB 0.776 30.581 30.300 -0.825 0.000 1.193 279 R HN 0.401 nan 8.270 nan 0.000 0.553 280 T N -2.029 112.558 114.554 0.054 0.000 2.916 280 T HA 0.660 5.010 4.350 0.000 0.000 0.292 280 T C -0.100 174.829 174.700 0.382 0.000 1.055 280 T CA -0.824 61.405 62.100 0.214 0.000 1.009 280 T CB 1.270 70.221 68.868 0.137 0.000 1.118 280 T HN 0.372 nan 8.240 nan 0.000 0.497 281 I N 2.156 122.906 120.570 0.301 0.000 2.447 281 I HA 0.332 4.502 4.170 0.000 0.000 0.287 281 I C 0.087 176.203 176.117 -0.003 0.000 1.023 281 I CA -1.127 60.214 61.300 0.067 0.000 1.083 281 I CB 1.661 39.454 38.000 -0.345 0.000 1.245 281 I HN 0.764 nan 8.210 nan 0.000 0.434 282 L N 6.801 127.978 121.223 -0.078 0.000 3.742 282 L HA -0.316 4.024 4.340 0.000 0.000 0.431 282 L C 1.238 178.209 176.870 0.169 0.000 1.220 282 L CA 0.858 55.686 54.840 -0.020 0.000 0.863 282 L CB -1.582 40.352 42.059 -0.208 0.000 1.751 282 L HN 1.166 nan 8.230 nan 0.000 0.922 283 G N -1.453 107.441 108.800 0.156 0.000 2.205 283 G HA2 -0.343 3.617 3.960 0.000 0.000 0.261 283 G HA3 -0.343 3.617 3.960 0.000 0.000 0.261 283 G C 0.288 175.302 174.900 0.190 0.000 0.980 283 G CA 0.536 45.732 45.100 0.161 0.000 0.632 283 G HN 0.662 nan 8.290 nan 0.000 0.533 284 S N -0.068 115.797 115.700 0.276 0.000 2.578 284 S HA 0.608 5.078 4.470 0.000 0.000 0.283 284 S C 1.548 176.295 174.600 0.245 0.000 1.195 284 S CA 0.877 59.242 58.200 0.274 0.000 1.050 284 S CB 1.315 64.746 63.200 0.386 0.000 1.012 284 S HN 1.007 nan 8.310 nan 0.000 0.511 285 T N 1.306 115.959 114.554 0.166 0.000 3.086 285 T HA 0.300 4.650 4.350 0.000 0.000 0.250 285 T C 0.386 175.169 174.700 0.138 0.000 1.074 285 T CA -0.047 62.138 62.100 0.142 0.000 0.988 285 T CB -0.860 68.061 68.868 0.088 0.000 0.988 285 T HN 0.593 nan 8.240 nan 0.000 0.530 286 I N -2.226 118.420 120.570 0.127 0.000 3.145 286 I HA 0.632 4.802 4.170 0.000 0.000 0.313 286 I C -1.038 175.090 176.117 0.017 0.000 1.122 286 I CA -2.042 59.299 61.300 0.069 0.000 0.987 286 I CB 1.511 39.515 38.000 0.007 0.000 1.236 286 I HN -0.170 nan 8.210 nan 0.000 0.453 287 L N 2.261 123.461 121.223 -0.039 0.000 2.325 287 L HA 0.424 4.764 4.340 0.000 0.000 0.284 287 L C 0.028 176.598 176.870 -0.500 0.000 1.089 287 L CA -0.162 54.565 54.840 -0.188 0.000 0.836 287 L CB 0.362 42.459 42.059 0.064 0.000 1.184 287 L HN 0.631 nan 8.230 nan 0.000 0.444 288 E N 3.029 122.487 120.200 -1.237 0.000 2.316 288 E HA 0.022 4.372 4.350 0.000 0.000 0.275 288 E C 0.007 176.249 176.600 -0.598 0.000 1.029 288 E CA -0.171 55.645 56.400 -0.974 0.000 0.871 288 E CB 0.819 29.661 29.700 -1.431 0.000 1.022 288 E HN 0.544 nan 8.360 nan 0.000 0.418 289 D N 3.157 123.356 120.400 -0.336 0.000 2.535 289 D HA 0.009 4.649 4.640 0.000 0.000 0.229 289 D C -0.249 175.946 176.300 -0.174 0.000 1.238 289 D CA -0.011 53.865 54.000 -0.206 0.000 0.824 289 D CB 0.123 40.788 40.800 -0.225 0.000 1.045 289 D HN 0.517 nan 8.370 nan 0.000 0.500 290 E N 0.090 120.145 120.200 -0.243 0.000 2.496 290 E HA 0.178 4.528 4.350 0.000 0.000 0.202 290 E C -0.760 175.559 176.600 -0.468 0.000 1.021 290 E CA -0.266 55.926 56.400 -0.346 0.000 1.015 290 E CB 0.304 29.751 29.700 -0.421 0.000 1.102 290 E HN 0.195 nan 8.360 nan 0.000 0.452 291 F N 0.960 120.904 119.950 -0.011 0.000 2.477 291 F HA 0.165 4.692 4.527 0.000 0.000 0.335 291 F C 0.948 176.818 175.800 0.117 0.000 1.130 291 F CA -0.996 57.066 58.000 0.103 0.000 0.948 291 F CB 1.539 40.720 39.000 0.302 0.000 1.154 291 F HN -0.196 nan 8.300 nan 0.000 0.439 292 T N 0.127 114.847 114.554 0.276 0.000 2.816 292 T HA 0.295 4.645 4.350 0.000 0.000 0.282 292 T C -2.068 172.789 174.700 0.262 0.000 0.993 292 T CA -1.841 60.393 62.100 0.223 0.000 0.994 292 T CB 1.485 70.470 68.868 0.195 0.000 1.025 292 T HN 0.227 nan 8.240 nan 0.000 0.529 293 P HA -0.009 nan 4.420 nan 0.000 0.216 293 P C 1.169 178.581 177.300 0.187 0.000 1.150 293 P CA 0.698 63.900 63.100 0.169 0.000 0.837 293 P CB -0.127 31.647 31.700 0.123 0.000 0.786 294 F N 0.792 120.801 119.950 0.097 0.000 2.146 294 F HA -0.176 4.351 4.527 0.000 0.000 0.298 294 F C 1.622 177.491 175.800 0.114 0.000 1.096 294 F CA 1.570 59.626 58.000 0.093 0.000 1.275 294 F CB -0.457 38.598 39.000 0.092 0.000 1.008 294 F HN -0.170 nan 8.300 nan 0.000 0.480 295 D N 0.034 120.646 120.400 0.352 0.000 2.144 295 D HA -0.156 4.485 4.640 0.000 0.000 0.199 295 D C 2.531 178.953 176.300 0.203 0.000 0.984 295 D CA 1.462 55.629 54.000 0.277 0.000 0.834 295 D CB -0.587 40.439 40.800 0.377 0.000 0.955 295 D HN 0.247 nan 8.370 nan 0.000 0.465 296 V N 0.663 120.721 119.914 0.240 0.000 2.307 296 V HA -0.183 3.937 4.120 0.000 0.000 0.245 296 V C 2.654 178.794 176.094 0.078 0.000 1.045 296 V CA 0.966 63.402 62.300 0.228 0.000 1.024 296 V CB -0.408 31.509 31.823 0.157 0.000 0.651 296 V HN 0.055 nan 8.190 nan 0.000 0.449 297 V N 0.340 120.235 119.914 -0.031 0.000 2.490 297 V HA -0.271 3.849 4.120 0.000 0.000 0.250 297 V C 2.550 178.538 176.094 -0.176 0.000 1.061 297 V CA 2.388 64.619 62.300 -0.115 0.000 1.064 297 V CB -0.854 30.864 31.823 -0.174 0.000 0.670 297 V HN 0.558 nan 8.190 nan 0.000 0.461 298 R N -0.104 120.238 120.500 -0.263 0.000 2.075 298 R HA -0.193 4.147 4.340 0.000 0.000 0.232 298 R C 2.326 178.562 176.300 -0.107 0.000 1.126 298 R CA 2.001 57.952 56.100 -0.248 0.000 0.963 298 R CB -0.173 29.964 30.300 -0.272 0.000 0.858 298 R HN 0.591 nan 8.270 nan 0.000 0.435 299 Q N -0.531 119.243 119.800 -0.043 0.000 2.259 299 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 299 Q C -0.084 175.947 176.000 0.052 0.000 0.938 299 Q CA 0.411 56.204 55.803 -0.017 0.000 0.872 299 Q CB 0.437 29.125 28.738 -0.082 0.000 0.971 299 Q HN 0.357 nan 8.270 nan 0.000 0.494 300 C N 0.983 120.345 119.300 0.104 0.000 2.595 300 C HA 0.305 4.765 4.460 0.000 0.000 0.384 300 C C 0.886 175.890 174.990 0.023 0.000 1.289 300 C CA -0.717 58.351 59.018 0.082 0.000 2.372 300 C CB 0.809 28.585 27.740 0.061 0.000 2.593 300 C HN 0.454 nan 8.230 nan 0.000 0.639 301 S N 0.747 116.456 115.700 0.016 0.000 2.579 301 S HA 0.278 4.748 4.470 0.000 0.000 0.275 301 S C 1.231 175.829 174.600 -0.004 0.000 1.345 301 S CA 0.289 58.489 58.200 -0.000 0.000 1.031 301 S CB 0.660 63.857 63.200 -0.005 0.000 0.892 301 S HN 0.978 nan 8.310 nan 0.000 0.529 302 G N 1.841 110.636 108.800 -0.009 0.000 2.920 302 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 302 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 302 G C -0.184 174.714 174.900 -0.004 0.000 1.159 302 G CA 0.046 45.140 45.100 -0.011 0.000 0.784 302 G HN 0.589 nan 8.290 nan 0.000 0.535 303 V N 1.343 121.258 119.914 0.001 0.000 2.409 303 V HA 0.311 4.431 4.120 0.000 0.000 0.291 303 V C 0.132 176.246 176.094 0.032 0.000 1.020 303 V CA -0.694 61.613 62.300 0.011 0.000 0.848 303 V CB 1.461 33.288 31.823 0.006 0.000 0.990 303 V HN 0.064 nan 8.190 nan 0.000 0.430 304 T N 5.485 120.064 114.554 0.043 0.000 2.919 304 T HA 0.195 4.545 4.350 0.000 0.000 0.302 304 T C -0.180 174.609 174.700 0.149 0.000 1.031 304 T CA 0.167 62.310 62.100 0.071 0.000 1.127 304 T CB 0.173 69.066 68.868 0.041 0.000 0.952 304 T HN 0.423 nan 8.240 nan 0.000 0.540 305 F N 4.429 124.361 119.950 -0.031 0.000 2.515 305 F HA 0.274 4.801 4.527 0.000 0.000 0.353 305 F C 0.675 176.453 175.800 -0.036 0.000 1.213 305 F CA -1.508 56.475 58.000 -0.030 0.000 1.194 305 F CB -0.953 38.029 39.000 -0.029 0.000 1.488 305 F HN 0.563 nan 8.300 nan 0.000 0.619 306 Q N 0.000 119.861 119.800 0.102 0.000 2.315 306 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 306 Q CA 0.000 55.769 55.803 -0.057 0.000 1.022 306 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 306 Q HN 0.000 nan 8.270 nan 0.000 0.481